# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_9871_complex1
_database_code_depnum_ccdc_archive 'CCDC 2262094'
loop_
_audit_author_name
_audit_author_address
'Michael Gau'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;

#Crystallographer: Michael R. Gau

_audit_creation_date             2022-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C4 H11 Si Te, C16 H32 Li O8'
_chemical_formula_sum            'C20 H43 Li O8 Si Te'
_chemical_formula_weight         574.17

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'
Li Li -0.0003 0.0001 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.9891(2)
_cell_length_b                   19.9870(3)
_cell_length_c                   12.3245(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2706.94(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    43212
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4710
_cell_measurement_theta_min      1.9340
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            79546
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         1.941
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00   9.00   0.50   14.00    --  -14.00 -57.00  90.00  136
  2  ω    -41.00  60.00   0.50   14.00    --  -14.00  19.00 -90.00  202
  3  ω    -22.00  15.00   0.50   14.00    --  -14.00 -80.00-177.31   74
  4  ω    -59.00   9.00   0.50   14.00    --  -14.00 -57.00 -90.00  136
  5  ω    -42.00  25.00   0.50   14.00    --  -14.00  77.00 -30.00  134
  6  ω    -25.00  14.00   0.50   14.00    --  -14.00 -77.00 -90.00   78
  7  ω    -22.00  15.00   0.50   14.00    --  -14.00 -80.00 130.03   74
  8  ω    -25.00  14.00   0.50   14.00    --  -14.00 -77.00-120.00   78
  9  ω    -22.00  15.00   0.50   14.00    --  -14.00 -80.00 150.40   74
 10  ω    -24.00  15.00   0.50   14.00    --  -14.00 -78.00  38.87   78
 11  ω    -22.00  15.00   0.50   14.00    --  -14.00 -80.00-133.48   74
 12  ω    -25.00  14.00   0.50   14.00    --  -14.00 -77.00  90.00   78
 13  ω    -25.00  14.00   0.50   14.00    --  -14.00 -77.00 -30.00   78
 14  ω    -22.00  15.00   0.50   14.00    --  -14.00 -80.00  43.47   74
 15  ω    -25.00  43.00   0.50   14.00    --   14.62 -77.00-105.92  136
 16  ω     -2.00  83.00   0.50   14.00    --   14.62  37.00 150.00  170
 17  ω    -59.00   5.00   0.50   14.00    --   14.62 -19.00 -90.00  128
 18  ω    -22.00  44.00   0.50   14.00    --   14.62 -80.00  43.95  132
 19  ω    -53.00  21.00   0.50   14.00    --   14.62 -37.00   0.00  148
 20  ω    -53.00  37.00   0.50   14.00    --   14.62 -57.00-180.00  180
 21  ω    -53.00  21.00   0.50   14.00    --   14.62 -37.00-150.00  148
 22  ω    -53.00  21.00   0.50   14.00    --   14.62 -37.00 -30.00  148
 23  ω     -8.00  59.00   0.50   14.00    --   14.62  57.00-120.00  134
 24  ω    -12.00  89.00   0.50   14.00    --   14.62  19.00  90.00  202
 25  ω    -59.00   5.00   0.50   14.00    --   14.62 -19.00  90.00  128
 26  ω    -13.00  25.00   0.50   14.00    --   14.62  77.00  90.00   76
 27  ω    -59.00   5.00   0.50   14.00    --   14.62 -19.00-120.00  128
 28  ω    -22.00  44.00   0.50   14.00    --   14.62 -80.00 139.98  132
 29  ω    -59.00   0.00   0.50   14.00    --   14.62 -19.00  30.00  118
 30  ω    -14.00  37.00   0.50   14.00    --   14.62 -80.00  75.13  102
 31  ω    -58.00 -24.00   0.50   14.00    --   14.62 -19.00 -30.00   68
 32  ω     -4.00  25.00   0.50   14.00    --   14.62  77.00  30.00   58
 33  ω    -58.00  -3.00   0.50   14.00    --   14.62 -19.00 150.00  110
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0213218000
_diffrn_orient_matrix_UB_12      -0.0542597000
_diffrn_orient_matrix_UB_13      0.0015301000
_diffrn_orient_matrix_UB_21      -0.0602247000
_diffrn_orient_matrix_UB_22      0.0183954000
_diffrn_orient_matrix_UB_23      -0.0059056000
_diffrn_orient_matrix_UB_31      0.0092280000
_diffrn_orient_matrix_UB_32      -0.0054863000
_diffrn_orient_matrix_UB_33      -0.0349546000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                2796
_reflns_number_total             3200
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.158
_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)+(0.0200P)²+1.7940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0536
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Te1 Te 1.26913(2) 0.250000 0.35546(2) 0.03241(6) Uani 1 2 d S T P . .
Si1 Si 1.49753(9) 0.26118(14) 0.53997(8) 0.0336(7) Uani 0.5 1 d . . P A -1
C1 C 1.4456(4) 0.2155(2) 0.4177(3) 0.0381(9) Uani 0.5 1 d . . P A -1
H1a H 1.439625 0.167305 0.435172 0.046 Uiso 0.5 1 calc R U P A -1
H1b H 1.507491 0.220687 0.359873 0.046 Uiso 0.5 1 calc R U P A -1
C2 C 1.5307(4) 0.3504(2) 0.5040(3) 0.0442(10) Uani 0.5 1 d . . P A -1
H2a H 1.598405 0.352039 0.452299 0.066 Uiso 0.5 1 calc R U P A -1
H2b H 1.552619 0.375198 0.569703 0.066 Uiso 0.5 1 calc R U P A -1
H2c H 1.458327 0.370642 0.471023 0.066 Uiso 0.5 1 calc R U P A -1
C3 C 1.6431(4) 0.2239(2) 0.5925(4) 0.0507(12) Uani 0.5 1 d . . P A -1
H3a H 1.630217 0.176538 0.609529 0.076 Uiso 0.5 1 calc R U P A -1
H3b H 1.668367 0.247722 0.658284 0.076 Uiso 0.5 1 calc R U P A -1
H3c H 1.706687 0.228030 0.537150 0.076 Uiso 0.5 1 calc R U P A -1
C4 C 1.3806(3) 0.255(2) 0.6503(3) 0.042(4) Uani 0.5 1 d . . P A -1
H4a H 1.300497 0.246650 0.618193 0.063 Uiso 0.5 1 calc R U P A -1
H4b H 1.378414 0.297176 0.691134 0.063 Uiso 0.5 1 calc R U P A -1
H4c H 1.401779 0.218308 0.699390 0.063 Uiso 0.5 1 calc R U P A -1
O1 O 0.9311(3) 0.40869(15) 0.4186(3) 0.0534(8) Uani 0.5 1 d D U P B -1
O2 O 1.1209(3) 0.48407(15) 0.3402(3) 0.0440(7) Uani 0.5 1 d D U P B -1
O3 O 1.2226(4) 0.4780(2) 0.5467(3) 0.0537(9) Uani 0.5 1 d D U P B -1
O4 O 1.0334(5) 0.4008(2) 0.6231(4) 0.0661(13) Uani 0.5 1 d D U P B -1
O5 O 0.8148(3) 0.49827(14) 0.5787(3) 0.0483(7) Uani 0.5 1 d D U P B -1
O6 O 0.8885(3) 0.55912(16) 0.3869(3) 0.0463(7) Uani 0.5 1 d D U P B -1
O7 O 1.0917(3) 0.60774(15) 0.4903(2) 0.0365(6) Uani 0.5 1 d D U P B -1
O8 O 1.0183(3) 0.54733(13) 0.6777(2) 0.0363(6) Uani 0.5 1 d D U P B -1
C5 C 0.9954(6) 0.3842(4) 0.3270(6) 0.0550(16) Uani 0.5 1 d D U P B -1
H5a H 0.939942 0.359298 0.278238 0.066 Uiso 0.5 1 calc R U P B -1
H5b H 1.061859 0.353947 0.349969 0.066 Uiso 0.5 1 calc R U P B -1
C6 C 1.0458(5) 0.4442(3) 0.2707(5) 0.0527(12) Uani 0.5 1 d D U P B -1
H6a H 1.094283 0.429403 0.207356 0.063 Uiso 0.5 1 calc R U P B -1
H6b H 0.977665 0.471896 0.243373 0.063 Uiso 0.5 1 calc R U P B -1
C7 C 1.2409(5) 0.4572(3) 0.3551(5) 0.0495(13) Uani 0.5 1 d D U P B -1
H7a H 1.291685 0.465466 0.290181 0.059 Uiso 0.5 1 calc R U P B -1
H7b H 1.237083 0.408357 0.368273 0.059 Uiso 0.5 1 calc R U P B -1
C8 C 1.2915(5) 0.4919(3) 0.4501(4) 0.0511(12) Uani 0.5 1 d D U P B -1
H8a H 1.376882 0.477642 0.461010 0.061 Uiso 0.5 1 calc R U P B -1
H8b H 1.291379 0.540742 0.436523 0.061 Uiso 0.5 1 calc R U P B -1
C9 C 1.2500(8) 0.4135(4) 0.5893(7) 0.0662(17) Uani 0.5 1 d D U P B -1
H9a H 1.331125 0.413367 0.624171 0.079 Uiso 0.5 1 calc R U P B -1
H9b H 1.249105 0.379425 0.530996 0.079 Uiso 0.5 1 calc R U P B -1
C10 C 1.1528(5) 0.3996(3) 0.6706(4) 0.0679(13) Uani 0.5 1 d D U P B -1
H10a H 1.167237 0.355196 0.703639 0.081 Uiso 0.5 1 calc R U P B -1
H10b H 1.156996 0.433532 0.729046 0.081 Uiso 0.5 1 calc R U P B -1
C11 C 1.0060(10) 0.3408(5) 0.5676(10) 0.0660(19) Uani 0.5 1 d D U P B -1
H11a H 0.983636 0.305123 0.619647 0.079 Uiso 0.5 1 calc R U P B -1
H11b H 1.077007 0.325609 0.524736 0.079 Uiso 0.5 1 calc R U P B -1
C12 C 0.9000(5) 0.3568(3) 0.4938(5) 0.0641(14) Uani 0.5 1 d D U P B -1
H12a H 0.876137 0.316101 0.453432 0.077 Uiso 0.5 1 calc R U P B -1
H12b H 0.829611 0.371280 0.538111 0.077 Uiso 0.5 1 calc R U P B -1
C13 C 0.7317(5) 0.5139(3) 0.4926(6) 0.0523(13) Uani 0.5 1 d D U P B -1
H13a H 0.649856 0.521911 0.523636 0.063 Uiso 0.5 1 calc R U P B -1
H13b H 0.725908 0.475170 0.442874 0.063 Uiso 0.5 1 calc R U P B -1
C14 C 0.7708(5) 0.5749(4) 0.4291(7) 0.0535(14) Uani 0.5 1 d D U P B -1
H14a H 0.712856 0.584066 0.369412 0.064 Uiso 0.5 1 calc R U P B -1
H14b H 0.774798 0.614640 0.476863 0.064 Uiso 0.5 1 calc R U P B -1
C15 C 0.9519(6) 0.6165(3) 0.3475(5) 0.0431(13) Uani 0.5 1 d D U P B -1
H15a H 0.893367 0.646730 0.311180 0.052 Uiso 0.5 1 calc R U P B -1
H15b H 1.012488 0.602103 0.292753 0.052 Uiso 0.5 1 calc R U P B -1
C16 C 1.0169(8) 0.6548(4) 0.4377(7) 0.0380(13) Uani 0.5 1 d D U P B -1
H16a H 1.066468 0.691553 0.407076 0.046 Uiso 0.5 1 calc R U P B -1
H16b H 0.957251 0.673961 0.489219 0.046 Uiso 0.5 1 calc R U P B -1
C17 C 1.1308(4) 0.6319(2) 0.5945(3) 0.0383(8) Uani 0.5 1 d D U P B -1
H17a H 1.144517 0.680772 0.590529 0.046 Uiso 0.5 1 calc R U P B -1
H17b H 1.208901 0.610357 0.614200 0.046 Uiso 0.5 1 calc R U P B -1
C18 C 1.0376(6) 0.6171(3) 0.6806(6) 0.0391(13) Uani 0.5 1 d D U P B -1
H18a H 1.067955 0.630993 0.752796 0.047 Uiso 0.5 1 calc R U P B -1
H18b H 0.960935 0.641340 0.665334 0.047 Uiso 0.5 1 calc R U P B -1
C19 C 0.9140(4) 0.5277(3) 0.7390(4) 0.0443(11) Uani 0.5 1 d D U P B -1
H19a H 0.909400 0.555037 0.805829 0.053 Uiso 0.5 1 calc R U P B -1
H19b H 0.922578 0.480269 0.760712 0.053 Uiso 0.5 1 calc R U P B -1
C20 C 0.7996(5) 0.5360(3) 0.6761(4) 0.0465(12) Uani 0.5 1 d D U P B -1
H20a H 0.729277 0.519111 0.718068 0.056 Uiso 0.5 1 calc R U P B -1
H20b H 0.785706 0.583836 0.659038 0.056 Uiso 0.5 1 calc R U P B -1
Li1 Li 1.000000 0.500000 0.500000 0.0441(12) Uani 1 2 d S . P . .


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
Te1 C1 2.196(4) . ?
Si1 C1 1.852(4) . ?
Si1 C2 1.873(5) . ?
Si1 C3 1.880(4) . ?
Si1 C4 1.875(4) . ?
O1 C5 1.418(7) . ?
O1 C12 1.432(6) . ?
O1 Li1 2.216(3) . ?
O2 C6 1.432(5) . ?
O2 C7 1.436(5) . ?
O2 Li1 2.397(3) . ?
O3 C8 1.438(5) . ?
O3 C9 1.423(7) . ?
O3 Li1 2.551(4) . ?
O4 C10 1.437(6) . ?
O4 C11 1.412(8) . ?
O4 Li1 2.524(4) . ?
O5 C13 1.435(6) . ?
O5 C20 1.428(5) . ?
O5 Li1 2.254(3) . ?
O6 C14 1.430(6) . ?
O6 C15 1.427(6) . ?
O6 Li1 2.200(3) . ?
O7 C16 1.406(6) . ?
O7 C17 1.438(5) . ?
O7 Li1 2.381(3) . ?
O8 C18 1.411(7) . ?
O8 C19 1.428(5) . ?
O8 Li1 2.394(3) . ?
C5 C6 1.491(8) . ?
C7 C8 1.470(7) . ?
C9 C10 1.491(8) . ?
C11 C12 1.512(8) . ?
C13 C14 1.510(7) . ?
C15 C16 1.528(7) . ?
C17 C18 1.503(7) . ?
C19 C20 1.485(7) . ?

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
C1 Si1 C2 109.6(2) . . ?
C1 Si1 C3 110.3(2) . . ?
C1 Si1 C4 110.3(8) . . ?
C2 Si1 C3 107.1(2) . . ?
C2 Si1 C4 111.5(14) . . ?
C4 Si1 C3 107.9(7) . . ?
Si1 C1 Te1 113.7(2) . . ?
C5 O1 C12 112.6(5) . . ?
C5 O1 Li1 118.3(4) . . ?
C12 O1 Li1 112.6(4) . . ?
C6 O2 C7 113.4(4) . . ?
C6 O2 Li1 104.3(3) . . ?
C7 O2 Li1 116.9(3) . . ?
C8 O3 Li1 106.5(3) . . ?
C9 O3 C8 111.7(5) . . ?
C9 O3 Li1 116.2(5) . . ?
C10 O4 Li1 113.0(4) . . ?
C11 O4 C10 112.2(5) . . ?
C11 O4 Li1 110.2(6) . . ?
C13 O5 Li1 104.7(3) . . ?
C20 O5 C13 115.6(4) . . ?
C20 O5 Li1 117.3(3) . . ?
C14 O6 Li1 113.1(4) . . ?
C15 O6 C14 112.9(5) . . ?
C15 O6 Li1 112.1(3) . . ?
C16 O7 C17 111.2(4) . . ?
C16 O7 Li1 112.3(4) . . ?
C17 O7 Li1 112.7(3) . . ?
C18 O8 C19 112.3(4) . . ?
C18 O8 Li1 115.2(3) . . ?
C19 O8 Li1 107.9(3) . . ?
O1 C5 C6 106.1(6) . . ?
O2 C6 C5 112.5(5) . . ?
O2 C7 C8 105.8(4) . . ?
O3 C8 C7 111.6(5) . . ?
O3 C9 C10 105.4(6) . . ?
O4 C10 C9 112.2(5) . . ?
O4 C11 C12 106.0(7) . . ?
O1 C12 C11 111.0(7) . . ?
O5 C13 C14 112.2(5) . . ?
O6 C14 C13 105.6(5) . . ?
O6 C15 C16 112.5(6) . . ?
O7 C16 C15 105.9(5) . . ?
O7 C17 C18 111.1(4) . . ?
O8 C18 C17 106.2(5) . . ?
O8 C19 C20 111.9(4) . . ?
O5 C20 C19 106.3(5) . . ?
O1 Li1 O2 73.00(11) . . ?
O1 Li1 O3 106.70(12) . . ?
O1 Li1 O4 71.01(15) . . ?
O1 Li1 O5 82.77(11) . . ?
O1 Li1 O7 150.09(11) . . ?
O1 Li1 O8 140.21(11) . . ?
O2 Li1 O3 68.35(12) . . ?
O2 Li1 O4 108.00(13) . . ?
O4 Li1 O3 65.76(17) . . ?
O5 Li1 O2 148.39(11) . . ?
O5 Li1 O3 139.97(13) . . ?
O5 Li1 O4 81.98(15) . . ?
O5 Li1 O7 114.68(10) . . ?
O5 Li1 O8 71.83(11) . . ?
O6 Li1 O1 88.02(12) . . ?
O6 Li1 O2 81.91(11) . . ?
O6 Li1 O3 140.31(13) . . ?
O6 Li1 O4 152.12(15) . . ?
O6 Li1 O5 77.19(12) . . ?
O6 Li1 O7 73.62(11) . . ?
O6 Li1 O8 114.46(10) . . ?
O7 Li1 O2 81.04(10) . . ?
O7 Li1 O3 76.21(12) . . ?
O7 Li1 O4 132.81(14) . . ?
O7 Li1 O8 69.69(10) . . ?
O8 Li1 O2 139.26(10) . . ?
O8 Li1 O3 77.38(11) . . ?
O8 Li1 O4 75.43(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.776
####################################################################### 
# 
# 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_9832_complex2
_database_code_depnum_ccdc_archive 'CCDC 2262095'
loop_
_audit_author_name
_audit_author_address
'Shuruthi Senthil'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;

# Crystallographer: Shuruthi Senthil

_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C26 H40 N Nb P2 Te2, 2.5(C4 H8 O)'
_chemical_formula_sum            'C36 H60 N Nb O2.50 P2 Te2'
_chemical_formula_weight         956.90

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'
Nb Nb -2.0727 0.6215 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.5657(2)
_cell_length_b                   13.6873(2)
_cell_length_c                   14.3677(2)
_cell_angle_alpha                64.365(2)
_cell_angle_beta                 77.8010(10)
_cell_angle_gamma                88.8530(10)
_cell_volume                     1997.68(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37264
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.4580
_cell_measurement_theta_min      2.1210
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       plank
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            62949
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.135
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix 3000HE'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  93.00   0.50   20.86    --   14.70   9.00 -86.00  280
  2  ω    -63.00   4.00   0.50   20.86    --   14.70  -9.00  98.00  134
  3  ω    -47.00  93.00   0.50   20.86    --   14.70   9.00 -86.00  280
  4  ω    -82.00   3.00   0.50   20.86    --  -14.00 -37.00 -30.00  170
  5  ω    -47.00  64.00   0.50   20.86    --  -14.00   9.00 -86.00  222
  6  ω    -22.00  15.00   0.50   20.86    --  -14.00 -80.00 135.27   74
  7  ω    -43.00  22.00   0.50   20.86    --  -14.00  80.00-110.74  130
  8  ω    -25.00  14.00   0.50   20.86    --  -14.00 -77.00 -16.82   78
  9  ω    -22.00  15.00   0.50   20.86    --  -14.00 -80.00 161.99   74
 10  ω    -24.00  15.00   0.50   20.86    --  -14.00 -78.00 -65.07   78
 11  ω    -48.00   1.00   0.50   20.86    --  -14.00 -57.00 -30.00   98
 12  ω    -88.00 -30.00   0.50   20.86    --  -14.00  -9.00  98.00  116
 13  ω    -14.00  13.00   0.50   20.86    --  -14.00 -80.00 -18.95   54
 14  ω    -30.00   6.00   0.50   20.86    --  -14.00  37.00   0.00   72
 15  ω    -36.00  10.00   0.50   20.86    --  -14.00  77.00 -30.00   92
 16  ω    -22.00   3.00   0.50   20.86    --  -14.00 -80.00-106.38   50
 17  ω    -20.00   7.00   0.50   20.86    --  -14.00 -80.00 -94.37   54
 18  ω    -59.00  -4.00   0.50   20.86    --  -14.00 -57.00  60.00  110
 19  ω    -58.00  -1.00   0.50   20.86    --  -14.00 -57.00 150.00  114
 20  ω    -28.00  -1.00   0.50   20.86    --  -14.00  77.00   0.00   54
 21  ω    -15.00  15.00   0.50   20.86    --  -14.00 -80.00  94.60   60
 22  ω    -24.00  14.00   0.50   20.86    --  -14.00 -77.00  60.00   76
 23  ω    -17.00  12.00   0.50   20.86    --  -14.00 -80.00  16.51   58
 24  ω    -21.00  44.00   0.50   20.86    --   14.70 -80.00 174.17  130
 25  ω     -7.00  43.00   0.50   20.86    --   14.70  57.00 -30.00  100
 26  ω    -14.00  11.00   0.50   20.86    --   14.70  80.00 -31.30   50
 27  ω     39.00  82.00   0.50   20.86    --   14.70  37.00 -60.00   86
 28  ω     -1.00  41.00   0.50   20.86    --   14.70  57.00-180.00   84
 29  ω      5.00  32.00   0.50   20.86    --   14.70  37.00 -60.00   54
 30  ω    -12.00  16.00   0.50   20.86    --   14.70  78.00 140.54   56
 31  ω    -59.00  -5.00   0.50   20.86    --   14.70 -19.00 -90.00  108
 32  ω     -2.00  53.00   0.50   20.86    --   14.70  57.00 120.00  110
 33  ω     -8.00  58.00   0.50   20.86    --   14.70  57.00-120.00  132
 34  ω    -12.00  18.00   0.50   20.86    --   14.70  77.00 -60.00   60
 35  ω    -18.00   8.00   0.50   20.86    --   14.70 -80.00 118.07   52
 36  ω    -58.00   4.00   0.50   20.86    --   14.70 -19.00   0.00  124
 37  ω     34.00  85.00   0.50   20.86    --   14.70  19.00 120.00  102
 38  ω     -8.00  17.00   0.50   20.86    --   14.70  80.00  15.87   50
 39  ω     -6.00  24.00   0.50   20.86    --   14.70  77.00 -30.00   60
 40  ω     23.00  59.00   0.50   20.86    --   14.70  57.00  60.00   72
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-i'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0552233000
_diffrn_orient_matrix_UB_12      0.0265870000
_diffrn_orient_matrix_UB_13      -0.0066171000
_diffrn_orient_matrix_UB_21      0.0293144000
_diffrn_orient_matrix_UB_22      -0.0457824000
_diffrn_orient_matrix_UB_23      -0.0006797000
_diffrn_orient_matrix_UB_31      0.0073474000
_diffrn_orient_matrix_UB_32      0.0228655000
_diffrn_orient_matrix_UB_33      -0.0558012000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                7517
_reflns_number_total             9088
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         2.631
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9088
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+8.1562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1464
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Te1 Te 0.78834(4) 0.63362(3) -0.00018(3) 0.03280(12) Uani 1 1 d . . . . .
Te2 Te 0.79606(4) 0.60353(3) 0.30083(3) 0.03403(12) Uani 1 1 d . . . . .
Nb1 Nb 0.67390(4) 0.57020(4) 0.18923(3) 0.02055(12) Uani 1 1 d . . . . .
P1 P 0.68480(12) 0.36351(11) 0.24192(10) 0.0218(3) Uani 1 1 d . . . . .
P2 P 0.53805(12) 0.72569(10) 0.18089(10) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.4940(4) 0.4989(3) 0.2489(3) 0.0208(9) Uani 1 1 d . . . . .
C1 C 0.3990(5) 0.5559(4) 0.2081(4) 0.0220(10) Uani 1 1 d . . . . .
C2 C 0.2995(5) 0.5046(4) 0.1998(4) 0.0253(11) Uani 1 1 d . . . . .
H2 H 0.293440 0.427945 0.224499 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2114(5) 0.5644(5) 0.1565(4) 0.0286(12) Uani 1 1 d . . . . .
H3 H 0.145497 0.527502 0.152177 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2151(5) 0.6770(5) 0.1188(4) 0.0277(12) Uani 1 1 d . . . . .
C5 C 0.3142(5) 0.7286(4) 0.1258(4) 0.0246(11) Uani 1 1 d . . . . .
H5 H 0.320057 0.805382 0.099908 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4045(5) 0.6695(4) 0.1699(4) 0.0233(10) Uani 1 1 d . . . . .
C7 C 0.1167(6) 0.7414(5) 0.0719(5) 0.0362(13) Uani 1 1 d . . . . .
H7A H 0.111465 0.732814 0.008652 0.054 Uiso 1 1 calc R U . . .
H7B H 0.133942 0.818419 0.052604 0.054 Uiso 1 1 calc R U . . .
H7C H 0.041156 0.714530 0.124274 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5701(5) 0.8663(4) 0.0740(4) 0.0258(11) Uani 1 1 d . . . . .
H8 H 0.499451 0.907431 0.082717 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5914(6) 0.8708(5) -0.0360(4) 0.0309(12) Uani 1 1 d . . . . .
H9A H 0.662005 0.833170 -0.047573 0.046 Uiso 1 1 calc R U . . .
H9B H 0.603499 0.946865 -0.089342 0.046 Uiso 1 1 calc R U . . .
H9C H 0.522357 0.835379 -0.041946 0.046 Uiso 1 1 calc R U . . .
C10 C 0.6763(6) 0.9208(5) 0.0878(5) 0.0385(15) Uani 1 1 d . . . . .
H10A H 0.652660 0.932734 0.151487 0.058 Uiso 1 1 calc R U . . .
H10B H 0.701897 0.990683 0.025735 0.058 Uiso 1 1 calc R U . . .
H10C H 0.741926 0.873526 0.095065 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4945(5) 0.7423(4) 0.3048(4) 0.0244(11) Uani 1 1 d . . . . .
H11 H 0.567683 0.768557 0.316583 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4041(6) 0.8272(5) 0.2982(5) 0.0351(14) Uani 1 1 d . . . . .
H12A H 0.440932 0.899306 0.246029 0.053 Uiso 1 1 calc R U . . .
H12B H 0.377911 0.827048 0.367739 0.053 Uiso 1 1 calc R U . . .
H12C H 0.335499 0.809341 0.276687 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4478(5) 0.6331(4) 0.4008(4) 0.0268(11) Uani 1 1 d . . . . .
H13A H 0.374879 0.605680 0.392473 0.040 Uiso 1 1 calc R U . . .
H13B H 0.430896 0.643450 0.465578 0.040 Uiso 1 1 calc R U . . .
H13C H 0.507778 0.580601 0.405574 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4660(5) 0.3935(4) 0.3343(4) 0.0213(10) Uani 1 1 d . . . . .
C15 C 0.3621(5) 0.3648(4) 0.4138(4) 0.0253(11) Uani 1 1 d . . . . .
H15 H 0.305773 0.416954 0.410899 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3403(5) 0.2619(4) 0.4962(4) 0.0254(11) Uani 1 1 d . . . . .
H16 H 0.268726 0.244891 0.548836 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4194(5) 0.1818(4) 0.5054(4) 0.0264(11) Uani 1 1 d . . . . .
C18 C 0.5246(5) 0.2099(4) 0.4281(4) 0.0231(10) Uani 1 1 d . . . . .
H18 H 0.580908 0.157365 0.432803 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5491(5) 0.3145(4) 0.3432(4) 0.0221(10) Uani 1 1 d . . . . .
C20 C 0.3933(6) 0.0692(4) 0.5945(4) 0.0313(12) Uani 1 1 d . . . . .
H20A H 0.338891 0.027013 0.579206 0.047 Uiso 1 1 calc R U . . .
H20B H 0.356628 0.073404 0.660578 0.047 Uiso 1 1 calc R U . . .
H20C H 0.467408 0.033547 0.602003 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8056(5) 0.2849(5) 0.2986(4) 0.0288(12) Uani 1 1 d . . . . .
H21 H 0.785973 0.206901 0.317306 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8175(6) 0.2917(5) 0.3994(5) 0.0345(13) Uani 1 1 d . . . . .
H22A H 0.834497 0.367806 0.383703 0.052 Uiso 1 1 calc R U . . .
H22B H 0.882410 0.249295 0.426119 0.052 Uiso 1 1 calc R U . . .
H22C H 0.743166 0.262449 0.453058 0.052 Uiso 1 1 calc R U . . .
C23 C 0.9207(6) 0.3235(6) 0.2136(5) 0.0450(17) Uani 1 1 d . . . . .
H23A H 0.909427 0.316556 0.150910 0.068 Uiso 1 1 calc R U . . .
H23B H 0.984023 0.278915 0.240965 0.068 Uiso 1 1 calc R U . . .
H23C H 0.942457 0.399750 0.194228 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6665(5) 0.3208(4) 0.1393(4) 0.0240(11) Uani 1 1 d . . . . .
H24 H 0.737911 0.352025 0.079485 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5574(5) 0.3676(4) 0.0953(4) 0.0270(11) Uani 1 1 d . . . . .
H25A H 0.551839 0.347407 0.038653 0.041 Uiso 1 1 calc R U . . .
H25B H 0.565114 0.447003 0.066936 0.041 Uiso 1 1 calc R U . . .
H25C H 0.485692 0.338259 0.152175 0.041 Uiso 1 1 calc R U . . .
C26 C 0.6593(6) 0.1977(4) 0.1788(5) 0.0319(13) Uani 1 1 d . . . . .
H26A H 0.589675 0.164722 0.237402 0.048 Uiso 1 1 calc R U . . .
H26B H 0.731209 0.169409 0.203522 0.048 Uiso 1 1 calc R U . . .
H26C H 0.652466 0.180014 0.120929 0.048 Uiso 1 1 calc R U . . .
O1 O 0.2765(5) -0.0070(4) 0.4255(4) 0.0574(14) Uani 1 1 d . . . . .
C27 C 0.1643(7) 0.0165(8) 0.4674(6) 0.064(2) Uani 1 1 d . . . . .
H27A H 0.160584 0.006989 0.540348 0.077 Uiso 1 1 calc R U . . .
H27B H 0.102483 -0.034634 0.470696 0.077 Uiso 1 1 calc R U . . .
C28 C 0.1409(7) 0.1323(7) 0.3988(7) 0.059(2) Uani 1 1 d . . . . .
H28A H 0.131055 0.176683 0.438673 0.070 Uiso 1 1 calc R U . . .
H28B H 0.069597 0.134398 0.370367 0.070 Uiso 1 1 calc R U . . .
C29 C 0.2554(7) 0.1717(6) 0.3093(5) 0.0458(16) Uani 1 1 d . . . . .
H29A H 0.237016 0.215445 0.239217 0.055 Uiso 1 1 calc R U . . .
H29B H 0.312100 0.215063 0.322142 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3026(8) 0.0671(6) 0.3165(6) 0.0511(18) Uani 1 1 d . . . . .
H30A H 0.264222 0.039290 0.276332 0.061 Uiso 1 1 calc R U . . .
H30B H 0.389327 0.077482 0.287104 0.061 Uiso 1 1 calc R U . . .
O2 O 1.1438(6) 0.9547(6) 0.1703(6) 0.096(2) Uani 1 1 d D . . . .
C31 C 1.0842(7) 0.8671(6) 0.2650(7) 0.077(3) Uani 1 1 d D . . . .
H31A H 1.123199 0.857055 0.323283 0.092 Uiso 1 1 calc R U . . .
H31B H 1.087108 0.799192 0.256124 0.092 Uiso 1 1 calc R U . . .
C32 C 0.9583(8) 0.8913(8) 0.2911(10) 0.138(7) Uani 1 1 d D . . . .
H32A H 0.933876 0.877037 0.366501 0.165 Uiso 1 1 calc R U . . .
H32B H 0.904483 0.846359 0.277233 0.165 Uiso 1 1 calc R U . . .
C33 C 0.9556(9) 1.0107(8) 0.2194(11) 0.135(6) Uani 1 1 d D . . . .
H33A H 0.880279 1.025029 0.195184 0.162 Uiso 1 1 calc R U . . .
H33B H 0.964977 1.055871 0.255986 0.162 Uiso 1 1 calc R U . . .
C34 C 1.0596(10) 1.0332(10) 0.1277(9) 0.141(7) Uani 1 1 d D . . . .
H34A H 1.034298 1.023855 0.070178 0.169 Uiso 1 1 calc R U . . .
H34B H 1.095684 1.108383 0.099142 0.169 Uiso 1 1 calc R U . . .
O3 O 1.0387(12) 0.6330(9) 0.4621(9) 0.081(4) Uani 0.5 1 d D U P A -1
C38 C 0.9474(14) 0.5649(12) 0.5585(12) 0.060(5) Uani 0.5 1 d D U P A -1
H38A H 0.872350 0.600875 0.559560 0.072 Uiso 0.5 1 calc R U P A -1
H38B H 0.975048 0.552422 0.623192 0.072 Uiso 0.5 1 calc R U P A -1
C37 C 0.9295(16) 0.4585(12) 0.5528(16) 0.058(5) Uani 0.5 1 d D U P A -1
H37A H 0.924264 0.396543 0.623223 0.070 Uiso 0.5 1 calc R U P A -1
H37B H 0.855308 0.456005 0.529709 0.070 Uiso 0.5 1 calc R U P A -1
C36 C 1.0305(13) 0.4530(11) 0.4772(11) 0.050(4) Uani 0.5 1 d D U P A -1
H36A H 1.080681 0.396401 0.514635 0.060 Uiso 0.5 1 calc R U P A -1
H36B H 1.002956 0.432849 0.426668 0.060 Uiso 0.5 1 calc R U P A -1
C35 C 1.099(2) 0.5564(13) 0.4206(19) 0.068(5) Uani 0.5 1 d D U P A -1
H35A H 1.102747 0.585048 0.343736 0.082 Uiso 0.5 1 calc R U P A -1
H35B H 1.180757 0.548457 0.431778 0.082 Uiso 0.5 1 calc R U P A -1


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
Te1 Nb1 2.5280(6) . ?
Te2 Nb1 2.5282(6) . ?
Nb1 P1 2.6010(14) . ?
Nb1 P2 2.5958(14) . ?
Nb1 N1 2.150(4) . ?
P1 C19 1.806(5) . ?
P1 C21 1.853(6) . ?
P1 C24 1.855(5) . ?
P2 C6 1.805(6) . ?
P2 C8 1.852(5) . ?
P2 C11 1.855(5) . ?
N1 C1 1.415(7) . ?
N1 C14 1.419(6) . ?
C1 C2 1.412(7) . ?
C1 C6 1.405(7) . ?
C2 C3 1.375(8) . ?
C3 C4 1.394(8) . ?
C4 C5 1.402(8) . ?
C4 C7 1.514(8) . ?
C5 C6 1.395(7) . ?
C8 C9 1.521(7) . ?
C8 C10 1.540(8) . ?
C11 C12 1.533(8) . ?
C11 C13 1.537(7) . ?
C14 C15 1.398(7) . ?
C14 C19 1.414(7) . ?
C15 C16 1.376(7) . ?
C16 C17 1.393(8) . ?
C17 C18 1.393(8) . ?
C17 C20 1.502(7) . ?
C18 C19 1.407(7) . ?
C21 C22 1.525(8) . ?
C21 C23 1.525(8) . ?
C24 C25 1.535(7) . ?
C24 C26 1.525(7) . ?
O1 C27 1.404(10) . ?
O1 C30 1.418(9) . ?
C27 C28 1.517(12) . ?
C28 C29 1.551(11) . ?
C29 C30 1.491(10) . ?
O2 C31 1.410(7) . ?
O2 C34 1.455(8) . ?
C31 C32 1.494(8) . ?
C32 C33 1.512(8) . ?
C33 C34 1.507(8) . ?
O3 C38 1.486(8) . ?
O3 C35 1.508(8) . ?
C38 C37 1.514(9) . ?
C37 C36 1.442(9) . ?
C36 C35 1.438(8) . ?

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
Te1 Nb1 Te2 111.67(2) . . ?
Te1 Nb1 P1 95.83(3) . . ?
Te1 Nb1 P2 103.73(3) . . ?
Te2 Nb1 P1 103.38(3) . . ?
Te2 Nb1 P2 94.46(3) . . ?
P2 Nb1 P1 146.44(5) . . ?
N1 Nb1 Te1 124.66(11) . . ?
N1 Nb1 Te2 123.67(11) . . ?
N1 Nb1 P1 73.56(12) . . ?
N1 Nb1 P2 72.89(12) . . ?
C19 P1 Nb1 98.27(17) . . ?
C19 P1 C21 107.8(2) . . ?
C19 P1 C24 105.8(2) . . ?
C21 P1 Nb1 123.3(2) . . ?
C21 P1 C24 104.7(3) . . ?
C24 P1 Nb1 115.27(17) . . ?
C6 P2 Nb1 99.28(18) . . ?
C6 P2 C8 107.5(2) . . ?
C6 P2 C11 104.7(2) . . ?
C8 P2 Nb1 123.29(19) . . ?
C8 P2 C11 104.6(2) . . ?
C11 P2 Nb1 115.63(17) . . ?
C1 N1 Nb1 121.9(3) . . ?
C1 N1 C14 117.5(4) . . ?
C14 N1 Nb1 120.5(3) . . ?
C2 C1 N1 123.1(5) . . ?
C6 C1 N1 119.3(5) . . ?
C6 C1 C2 117.6(5) . . ?
C3 C2 C1 120.7(5) . . ?
C2 C3 C4 122.5(5) . . ?
C3 C4 C5 117.1(5) . . ?
C3 C4 C7 121.7(5) . . ?
C5 C4 C7 121.2(5) . . ?
C6 C5 C4 121.5(5) . . ?
C1 C6 P2 113.3(4) . . ?
C5 C6 P2 126.0(4) . . ?
C5 C6 C1 120.7(5) . . ?
C9 C8 P2 112.7(4) . . ?
C9 C8 C10 111.7(5) . . ?
C10 C8 P2 108.9(4) . . ?
C12 C11 P2 113.0(4) . . ?
C12 C11 C13 110.4(5) . . ?
C13 C11 P2 111.3(4) . . ?
C15 C14 N1 123.1(5) . . ?
C15 C14 C19 117.8(5) . . ?
C19 C14 N1 119.0(4) . . ?
C16 C15 C14 120.8(5) . . ?
C15 C16 C17 122.5(5) . . ?
C16 C17 C20 121.9(5) . . ?
C18 C17 C16 117.4(5) . . ?
C18 C17 C20 120.7(5) . . ?
C17 C18 C19 121.2(5) . . ?
C14 C19 P1 114.1(4) . . ?
C18 C19 P1 125.7(4) . . ?
C18 C19 C14 120.2(5) . . ?
C22 C21 P1 112.5(4) . . ?
C23 C21 P1 108.7(4) . . ?
C23 C21 C22 112.2(5) . . ?
C25 C24 P1 110.8(4) . . ?
C26 C24 P1 113.0(4) . . ?
C26 C24 C25 110.3(5) . . ?
C27 O1 C30 105.1(6) . . ?
O1 C27 C28 110.2(6) . . ?
C27 C28 C29 102.0(6) . . ?
C30 C29 C28 102.2(6) . . ?
O1 C30 C29 106.7(6) . . ?
C31 O2 C34 109.5(5) . . ?
O2 C31 C32 108.6(5) . . ?
C31 C32 C33 105.0(5) . . ?
C34 C33 C32 103.8(5) . . ?
O2 C34 C33 105.6(6) . . ?
C38 O3 C35 106.2(5) . . ?
O3 C38 C37 105.8(5) . . ?
C36 C37 C38 107.0(6) . . ?
C35 C36 C37 110.1(6) . . ?
C36 C35 O3 107.7(5) . . ?

_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 1.909
_oxdiff_exptl_absorpt_empirical_full_min 0.582

# start Validation Reply Form
_vrf_PLAT971_9832_complex2       
;
PROBLEM: Check Calcd Resid. Dens.  1.03Ang From Te1             2.63 eA-3  
RESPONSE: Residual density is due to heavy atom. No reasonable disorder
model could be determined.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_9833_complex3
_database_code_depnum_ccdc_archive 'CCDC 2262098'
loop_
_audit_author_name
_audit_author_address
'Patrick Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2023-05-10 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;

#Crystallographer: Patrick J. Carroll

_audit_creation_date             2023-05-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C26 H40 N P2 Ta Te2, 2.5(C4 H8 O)'
_chemical_formula_sum            'C36 H60 N O2.50 P2 Ta Te2'
_chemical_formula_weight         1044.94

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'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.5337(2)
_cell_length_b                   13.6583(3)
_cell_length_c                   14.3715(3)
_cell_angle_alpha                64.384(2)
_cell_angle_beta                 77.963(2)
_cell_angle_gamma                88.962(2)
_cell_volume                     1989.88(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    36743
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5230
_cell_measurement_theta_min      2.1230
_exptl_absorpt_coefficient_mu    4.311
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60965
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.811
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-6000HE
_diffrn_measured_fraction_theta_full 0.997
_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    -13.00  84.00   0.50   19.00    --   14.70  77.00  27.00  194
  2  ω    -55.00  43.00   0.50   19.00    --   14.70 -77.00 -97.00  196
  3  ω    -22.00  15.00   0.50   19.00    --  -14.00 -80.00  49.49   74
  4  ω    -25.00  14.00   0.50   19.00    --  -14.00 -77.00 150.00   78
  5  ω    -31.00  54.00   0.50   19.00    --  -14.00  37.00   0.00  170
  6  ω    -22.00  15.00   0.50   19.00    --  -14.00 -80.00-112.74   74
  7  ω    -82.00   3.00   0.50   19.00    --  -14.00 -37.00  60.00  170
  8  ω    -22.00  15.00   0.50   19.00    --  -14.00 -80.00-128.27   74
  9  ω    -42.00  56.00   0.50   19.00    --  -14.00  77.00  27.00  196
 10  ω    -37.00  54.00   0.50   19.00    --  -14.00  57.00 -60.00  182
 11  ω    -22.00  15.00   0.50   19.00    --  -14.00 -80.00  34.81   74
 12  ω    -22.00  15.00   0.50   19.00    --  -14.00 -80.00 -21.06   74
 13  ω    -23.00  15.00   0.50   19.00    --  -14.00 -79.00 -74.64   76
 14  ω    -12.00  53.00   0.50   19.00    --  -14.00  37.00-120.00  130
 15  ω    -20.00   7.00   0.50   19.00    --  -14.00 -80.00-170.65   54
 16  ω    -76.00 -49.00   0.50   19.00    --  -14.00 -77.00 -97.00   54
 17  ω    -24.00   1.00   0.50   19.00    --  -14.00 -78.00 141.04   50
 18  ω    -54.00   4.00   0.50   19.00    --   14.70 -19.00 -90.00  116
 19  ω    -58.00  -3.00   0.50   19.00    --   14.70 -19.00 150.00  110
 20  ω     -7.00  19.00   0.50   19.00    --   14.70  80.00-139.87   52
 21  ω    -32.00  37.00   0.50   19.00    --   14.70 -57.00-180.00  138
 22  ω    -59.00   5.00   0.50   19.00    --   14.70 -19.00  90.00  128
 23  ω     -9.00  21.00   0.50   19.00    --   14.70  77.00-180.00   60
 24  ω    -43.00 -16.00   0.50   19.00    --   14.70 -19.00 -60.00   54
 25  ω     -8.00  58.00   0.50   19.00    --   14.70  57.00 -30.00  132
 26  ω    -11.00  20.00   0.50   19.00    --   14.70  79.00  49.58   62
 27  ω    -52.00   6.00   0.50   19.00    --   14.70 -37.00  30.00  116
 28  ω    -12.00  14.00   0.50   19.00    --   14.70  77.00-150.00   52
 29  ω    -58.00  -1.00   0.50   19.00    --   14.70 -19.00  60.00  114
 30  ω    -24.00  26.00   0.50   19.00    --   14.70 -77.00-180.00  100
 31  ω    -14.00  14.00   0.50   19.00    --   14.70  80.00 141.59   56
 32  ω    -55.00   4.00   0.50   19.00    --   14.70 -19.00 -30.00  118
 33  ω     -8.00  58.00   0.50   19.00    --   14.70  57.00 150.00  132
 34  ω     -7.00  58.00   0.50   19.00    --   14.70  57.00-120.00  130
 35  ω     -8.00  20.00   0.50   19.00    --   14.70  79.00 -60.38   56
 36  ω      9.00  36.00   0.50   19.00    --   14.70 -75.00  66.96   54
 37  ω    -20.00  43.00   0.50   19.00    --   14.70 -80.00   2.15  126
 38  ω    -42.00   5.00   0.50   19.00    --   14.70 -19.00 120.00   94
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0526274000
_diffrn_orient_matrix_UB_12      -0.0268164000
_diffrn_orient_matrix_UB_13      0.0387101000
_diffrn_orient_matrix_UB_21      -0.0326981000
_diffrn_orient_matrix_UB_22      0.0437351000
_diffrn_orient_matrix_UB_23      -0.0271725000
_diffrn_orient_matrix_UB_31      -0.0119049000
_diffrn_orient_matrix_UB_32      -0.0265953000
_diffrn_orient_matrix_UB_33      -0.0302534000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_number_gt                7742
_reflns_number_total             9059
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2018)'
_refine_diff_density_max         3.419
_refine_diff_density_min         -2.576
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9059
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.055
_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)+(0.0817P)²+11.0964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1396
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Te1 Te 0.78706(5) 0.63459(4) -0.00029(4) 0.03587(14) Uani 1 1 d . . . . .
Te2 Te 0.79562(5) 0.60152(4) 0.30308(4) 0.03716(14) Uani 1 1 d . . . . .
Ta1 Ta 0.67493(2) 0.57059(2) 0.18946(2) 0.02054(9) Uani 1 1 d . . . . .
P1 P 0.68564(15) 0.36416(13) 0.24180(12) 0.0216(3) Uani 1 1 d . . . . .
P2 P 0.53916(15) 0.72560(13) 0.18145(12) 0.0215(3) Uani 1 1 d . . . . .
N1 N 0.4962(5) 0.4993(4) 0.2479(4) 0.0213(10) Uani 1 1 d . . . . .
C1 C 0.3996(6) 0.5561(5) 0.2073(5) 0.0221(12) Uani 1 1 d . . . . .
C2 C 0.3017(6) 0.5047(6) 0.1988(5) 0.0268(14) Uani 1 1 d . . . . .
H2 H 0.295763 0.427837 0.223556 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2128(6) 0.5654(6) 0.1542(5) 0.0282(14) Uani 1 1 d . . . . .
H3 H 0.147371 0.528922 0.148268 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2165(6) 0.6783(6) 0.1179(5) 0.0263(14) Uani 1 1 d . . . . .
C5 C 0.3141(6) 0.7286(5) 0.1259(5) 0.0249(13) Uani 1 1 d . . . . .
H5 H 0.318954 0.805394 0.101391 0.030 Uiso 1 1 calc R U . . .
C6 C 0.4063(6) 0.6703(5) 0.1691(5) 0.0217(12) Uani 1 1 d . . . . .
C7 C 0.1170(7) 0.7412(7) 0.0718(6) 0.0345(16) Uani 1 1 d . . . . .
H7A H 0.107513 0.727928 0.011956 0.052 Uiso 1 1 calc R U . . .
H7B H 0.136102 0.819243 0.047495 0.052 Uiso 1 1 calc R U . . .
H7C H 0.042753 0.717328 0.126191 0.052 Uiso 1 1 calc R U . . .
C8 C 0.5726(6) 0.8662(5) 0.0750(5) 0.0248(13) Uani 1 1 d . . . . .
H8 H 0.501954 0.907645 0.083619 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5944(7) 0.8729(6) -0.0355(5) 0.0314(15) Uani 1 1 d . . . . .
H9A H 0.663017 0.832478 -0.046188 0.047 Uiso 1 1 calc R U . . .
H9B H 0.610474 0.949275 -0.087911 0.047 Uiso 1 1 calc R U . . .
H9C H 0.523930 0.841066 -0.043658 0.047 Uiso 1 1 calc R U . . .
C10 C 0.6782(9) 0.9207(7) 0.0886(6) 0.046(2) Uani 1 1 d . . . . .
H10A H 0.655372 0.930656 0.153361 0.069 Uiso 1 1 calc R U . . .
H10B H 0.702055 0.991729 0.027549 0.069 Uiso 1 1 calc R U . . .
H10C H 0.744867 0.874516 0.093636 0.069 Uiso 1 1 calc R U . . .
C11 C 0.4961(6) 0.7423(5) 0.3056(5) 0.0256(14) Uani 1 1 d . . . . .
H11 H 0.569659 0.768261 0.317613 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4054(8) 0.8277(6) 0.2992(6) 0.0357(17) Uani 1 1 d . . . . .
H12A H 0.438788 0.898283 0.240825 0.054 Uiso 1 1 calc R U . . .
H12B H 0.387272 0.834295 0.365851 0.054 Uiso 1 1 calc R U . . .
H12C H 0.332229 0.804993 0.286703 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4490(7) 0.6330(6) 0.4011(5) 0.0288(15) Uani 1 1 d . . . . .
H13A H 0.374603 0.606857 0.393410 0.043 Uiso 1 1 calc R U . . .
H13B H 0.434252 0.642743 0.466137 0.043 Uiso 1 1 calc R U . . .
H13C H 0.507940 0.579659 0.404748 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4677(6) 0.3938(5) 0.3332(5) 0.0212(12) Uani 1 1 d . . . . .
C15 C 0.3631(6) 0.3657(5) 0.4128(5) 0.0256(13) Uani 1 1 d . . . . .
H15 H 0.306952 0.418164 0.409748 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3410(6) 0.2613(5) 0.4962(5) 0.0260(14) Uani 1 1 d . . . . .
H16 H 0.269522 0.244194 0.548907 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4199(6) 0.1815(5) 0.5049(5) 0.0264(14) Uani 1 1 d . . . . .
C18 C 0.5256(6) 0.2107(5) 0.4272(5) 0.0233(13) Uani 1 1 d . . . . .
H18 H 0.582435 0.158475 0.432008 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5495(6) 0.3144(5) 0.3427(5) 0.0223(12) Uani 1 1 d . . . . .
C20 C 0.3933(7) 0.0689(5) 0.5940(5) 0.0299(15) Uani 1 1 d . . . . .
H20A H 0.343143 0.025158 0.576384 0.045 Uiso 1 1 calc R U . . .
H20B H 0.351520 0.073037 0.658833 0.045 Uiso 1 1 calc R U . . .
H20C H 0.467914 0.034819 0.605133 0.045 Uiso 1 1 calc R U . . .
C21 C 0.8063(6) 0.2864(6) 0.2974(5) 0.0290(14) Uani 1 1 d . . . . .
H21 H 0.787711 0.208277 0.315151 0.035 Uiso 1 1 calc R U . . .
C22 C 0.8202(7) 0.2924(6) 0.3989(6) 0.0338(16) Uani 1 1 d . . . . .
H22A H 0.825995 0.368839 0.386297 0.051 Uiso 1 1 calc R U . . .
H22B H 0.892531 0.258957 0.418938 0.051 Uiso 1 1 calc R U . . .
H22C H 0.751009 0.253373 0.456098 0.051 Uiso 1 1 calc R U . . .
C23 C 0.9230(8) 0.3267(9) 0.2143(7) 0.054(3) Uani 1 1 d . . . . .
H23A H 0.914483 0.319231 0.151187 0.081 Uiso 1 1 calc R U . . .
H23B H 0.986667 0.283358 0.243066 0.081 Uiso 1 1 calc R U . . .
H23C H 0.942740 0.403484 0.195245 0.081 Uiso 1 1 calc R U . . .
C24 C 0.6677(6) 0.3215(5) 0.1390(5) 0.0254(13) Uani 1 1 d . . . . .
H24 H 0.738977 0.353365 0.079197 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5581(6) 0.3671(6) 0.0955(5) 0.0286(14) Uani 1 1 d . . . . .
H25A H 0.553075 0.347221 0.038442 0.043 Uiso 1 1 calc R U . . .
H25B H 0.564558 0.446572 0.067776 0.043 Uiso 1 1 calc R U . . .
H25C H 0.486387 0.336514 0.152259 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6614(7) 0.1986(6) 0.1781(5) 0.0313(15) Uani 1 1 d . . . . .
H26A H 0.594622 0.164709 0.239325 0.047 Uiso 1 1 calc R U . . .
H26B H 0.735728 0.171279 0.198735 0.047 Uiso 1 1 calc R U . . .
H26C H 0.649946 0.180684 0.121404 0.047 Uiso 1 1 calc R U . . .
O1 O 0.2782(6) -0.0071(5) 0.4248(5) 0.0499(15) Uani 1 1 d . . . . .
C27 C 0.1644(8) 0.0155(9) 0.4653(7) 0.061(3) Uani 1 1 d . . . . .
H27A H 0.158473 0.005115 0.538774 0.073 Uiso 1 1 calc R U . . .
H27B H 0.103315 -0.035198 0.466386 0.073 Uiso 1 1 calc R U . . .
C28 C 0.1433(9) 0.1313(8) 0.3967(8) 0.052(2) Uani 1 1 d . . . . .
H28A H 0.133236 0.175132 0.437208 0.062 Uiso 1 1 calc R U . . .
H28B H 0.071676 0.133921 0.368165 0.062 Uiso 1 1 calc R U . . .
C29 C 0.2547(9) 0.1727(7) 0.3083(6) 0.045(2) Uani 1 1 d . . . . .
H29A H 0.234964 0.215944 0.238683 0.053 Uiso 1 1 calc R U . . .
H29B H 0.310418 0.217528 0.320915 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3053(9) 0.0683(7) 0.3149(7) 0.048(2) Uani 1 1 d . . . . .
H30A H 0.268787 0.040136 0.273745 0.057 Uiso 1 1 calc R U . . .
H30B H 0.392429 0.080149 0.286400 0.057 Uiso 1 1 calc R U . . .
O2 O 1.1434(7) 0.9515(8) 0.1710(7) 0.090(3) Uani 1 1 d D . . . .
C31 C 1.0846(9) 0.8638(7) 0.2674(8) 0.075(3) Uani 1 1 d D . . . .
H31A H 1.124660 0.855244 0.324816 0.090 Uiso 1 1 calc R U . . .
H31B H 1.087165 0.795120 0.259821 0.090 Uiso 1 1 calc R U . . .
C32 C 0.9579(9) 0.8884(10) 0.2939(12) 0.116(6) Uani 1 1 d D . . . .
H32A H 0.933569 0.873352 0.369364 0.139 Uiso 1 1 calc R U . . .
H32B H 0.903677 0.844192 0.279198 0.139 Uiso 1 1 calc R U . . .
C33 C 0.9564(10) 1.0085(10) 0.2229(14) 0.139(9) Uani 1 1 d D . . . .
H33A H 0.969617 1.053356 0.259021 0.167 Uiso 1 1 calc R U . . .
H33B H 0.879951 1.024449 0.200387 0.167 Uiso 1 1 calc R U . . .
C34 C 1.0586(12) 1.0288(12) 0.1294(10) 0.133(8) Uani 1 1 d D . . . .
H34A H 1.030453 1.017231 0.074125 0.160 Uiso 1 1 calc R U . . .
H34B H 1.095113 1.104359 0.098251 0.160 Uiso 1 1 calc R U . . .
O3 O 1.0375(17) 0.6347(11) 0.4600(12) 0.090(5) Uani 0.5 1 d D U P A -1
C38 C 0.9493(19) 0.5630(17) 0.5594(15) 0.070(6) Uani 0.5 1 d D U P A -1
H38A H 0.873595 0.597618 0.564853 0.083 Uiso 0.5 1 calc R U P A -1
H38B H 0.981039 0.548415 0.622633 0.083 Uiso 0.5 1 calc R U P A -1
C37 C 0.9307(19) 0.4586(14) 0.5494(19) 0.074(7) Uani 0.5 1 d D U P A -1
H37A H 0.921304 0.394732 0.619153 0.088 Uiso 0.5 1 calc R U P A -1
H37B H 0.858595 0.459471 0.521945 0.088 Uiso 0.5 1 calc R U P A -1
C36 C 1.0351(18) 0.4537(13) 0.4766(14) 0.060(5) Uani 0.5 1 d D U P A -1
H36A H 1.084708 0.397469 0.515868 0.072 Uiso 0.5 1 calc R U P A -1
H36B H 1.010931 0.432969 0.424856 0.072 Uiso 0.5 1 calc R U P A -1
C35 C 1.103(2) 0.5577(16) 0.422(2) 0.074(6) Uani 0.5 1 d D U P A -1
H35A H 1.110987 0.585597 0.344253 0.089 Uiso 0.5 1 calc R U P A -1
H35B H 1.183442 0.550767 0.436417 0.089 Uiso 0.5 1 calc R U P A -1


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
Te1 Ta1 2.5262(5) . ?
Te2 Ta1 2.5196(6) . ?
Ta1 P1 2.5929(17) . ?
Ta1 P2 2.5869(17) . ?
Ta1 N1 2.133(5) . ?
P1 C19 1.807(7) . ?
P1 C21 1.838(7) . ?
P1 C24 1.854(6) . ?
P2 C6 1.795(7) . ?
P2 C8 1.849(7) . ?
P2 C11 1.860(6) . ?
N1 C1 1.425(8) . ?
N1 C14 1.418(8) . ?
C1 C2 1.393(9) . ?
C1 C6 1.409(9) . ?
C2 C3 1.391(10) . ?
C3 C4 1.396(10) . ?
C4 C5 1.379(10) . ?
C4 C7 1.511(10) . ?
C5 C6 1.403(9) . ?
C8 C9 1.517(9) . ?
C8 C10 1.527(11) . ?
C11 C12 1.539(10) . ?
C11 C13 1.534(9) . ?
C14 C15 1.405(9) . ?
C14 C19 1.404(9) . ?
C15 C16 1.393(9) . ?
C16 C17 1.387(10) . ?
C17 C18 1.399(9) . ?
C17 C20 1.501(9) . ?
C18 C19 1.395(9) . ?
C21 C22 1.536(10) . ?
C21 C23 1.526(11) . ?
C24 C25 1.530(10) . ?
C24 C26 1.520(9) . ?
O1 C27 1.406(11) . ?
O1 C30 1.433(10) . ?
C27 C28 1.508(14) . ?
C28 C29 1.520(13) . ?
C29 C30 1.504(12) . ?
O2 C31 1.421(8) . ?
O2 C34 1.445(8) . ?
C31 C32 1.501(8) . ?
C32 C33 1.513(8) . ?
C33 C34 1.517(9) . ?
O3 C38 1.501(9) . ?
O3 C35 1.510(9) . ?
C38 C37 1.517(9) . ?
C37 C36 1.443(9) . ?
C36 C35 1.438(9) . ?

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
Te1 Ta1 P1 95.95(4) . . ?
Te1 Ta1 P2 103.41(4) . . ?
Te2 Ta1 Te1 112.97(2) . . ?
Te2 Ta1 P1 102.85(4) . . ?
Te2 Ta1 P2 94.62(4) . . ?
P2 Ta1 P1 146.36(5) . . ?
N1 Ta1 Te1 123.80(14) . . ?
N1 Ta1 Te2 123.23(14) . . ?
N1 Ta1 P1 73.35(15) . . ?
N1 Ta1 P2 73.03(15) . . ?
C19 P1 Ta1 98.5(2) . . ?
C19 P1 C21 108.1(3) . . ?
C19 P1 C24 105.8(3) . . ?
C21 P1 Ta1 123.2(2) . . ?
C21 P1 C24 104.4(3) . . ?
C24 P1 Ta1 115.3(2) . . ?
C6 P2 Ta1 99.3(2) . . ?
C6 P2 C8 107.6(3) . . ?
C6 P2 C11 105.3(3) . . ?
C8 P2 Ta1 122.8(2) . . ?
C8 P2 C11 104.6(3) . . ?
C11 P2 Ta1 115.6(2) . . ?
C1 N1 Ta1 122.3(4) . . ?
C14 N1 Ta1 120.7(4) . . ?
C14 N1 C1 116.9(5) . . ?
C2 C1 N1 123.0(6) . . ?
C2 C1 C6 118.5(6) . . ?
C6 C1 N1 118.4(6) . . ?
C3 C2 C1 120.3(7) . . ?
C2 C3 C4 122.1(7) . . ?
C3 C4 C7 120.6(6) . . ?
C5 C4 C3 117.2(6) . . ?
C5 C4 C7 122.2(6) . . ?
C4 C5 C6 122.3(6) . . ?
C1 C6 P2 113.6(5) . . ?
C5 C6 P2 126.9(5) . . ?
C5 C6 C1 119.6(6) . . ?
C9 C8 P2 113.6(5) . . ?
C9 C8 C10 110.9(6) . . ?
C10 C8 P2 109.5(5) . . ?
C12 C11 P2 112.9(5) . . ?
C13 C11 P2 111.1(4) . . ?
C13 C11 C12 110.3(6) . . ?
C15 C14 N1 122.9(6) . . ?
C19 C14 N1 119.3(6) . . ?
C19 C14 C15 117.7(6) . . ?
C16 C15 C14 120.4(6) . . ?
C17 C16 C15 122.3(6) . . ?
C16 C17 C18 117.1(6) . . ?
C16 C17 C20 121.5(6) . . ?
C18 C17 C20 121.4(6) . . ?
C19 C18 C17 121.7(6) . . ?
C14 C19 P1 113.4(5) . . ?
C18 C19 P1 125.8(5) . . ?
C18 C19 C14 120.7(6) . . ?
C22 C21 P1 113.1(5) . . ?
C23 C21 P1 109.5(5) . . ?
C23 C21 C22 110.0(7) . . ?
C25 C24 P1 110.9(5) . . ?
C26 C24 P1 112.9(5) . . ?
C26 C24 C25 110.1(6) . . ?
C27 O1 C30 104.9(7) . . ?
O1 C27 C28 109.3(7) . . ?
C27 C28 C29 104.1(7) . . ?
C30 C29 C28 102.0(7) . . ?
O1 C30 C29 106.2(7) . . ?
C31 O2 C34 109.3(5) . . ?
O2 C31 C32 108.3(5) . . ?
C31 C32 C33 104.7(5) . . ?
C32 C33 C34 103.1(6) . . ?
O2 C34 C33 105.8(6) . . ?
C38 O3 C35 105.2(6) . . ?
O3 C38 C37 104.9(6) . . ?
C36 C37 C38 106.4(7) . . ?
C35 C36 C37 110.1(6) . . ?
C36 C35 O3 107.6(6) . . ?

_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 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.621

# start Validation Reply Form
_vrf_PLAT971_9833_complex3       
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From Ta1             3.38 eA-3  
RESPONSE: Residual density due to heavy atom. No reliable disorder could 
be modeled.
;
_vrf_PLAT972_9833_complex3       
;
PROBLEM: Check Calcd Resid. Dens.  0.94Ang From Ta1            -2.64 eA-3  
RESPONSE: Residual density due to heavy atom. No reliable disorder could 
be modeled.
;
# end Validation Reply Form
