#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:35:13 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132739
loop_
_publ_author_name
'Jörges, Mike'
'Gremillion, Alexander J.'
'Knyszek, Daniel'
'Kelley, Steven P.'
'Walensky, Justin R.'
'Gessner, Viktoria H.'
_publ_section_title
;
 From a mercury(II) bis(yldiide) complex to actinide yldiides.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3190
_journal_page_last               3193
_journal_paper_doi               10.1039/d3cc05553a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C51 H55 Cl P2 S Th, C7 H8'
_chemical_formula_sum            'C58 H63 Cl P2 S Th'
_chemical_formula_weight         1121.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-09
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-10 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                94.1930(10)
_cell_angle_beta                 90.4360(10)
_cell_angle_gamma                93.0160(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1389(3)
_cell_length_b                   14.1799(4)
_cell_length_c                   14.3984(4)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      33.65
_cell_measurement_theta_min      2.63
_cell_volume                     2468.15(12)
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture P2'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            129878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.532
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0800 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.9211.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.775
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         14377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0113P)²+2.0468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13311
_reflns_number_total             14377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05553a2.cif
_cod_data_source_block           s1_a
_cod_depositor_comments
'Adding full bibliography for 7132735--7132739.cif.'
_cod_database_code               7132739
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.718
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
1.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.43391(14) 0.70166(12) 0.26210(11) 0.0156(3) Uani 1 1 d . . . . .
Th1 Th 0.28445(2) 0.78653(2) 0.17125(2) 0.01428(2) Uani 1 1 d . . . . .
Cl1 Cl 0.29117(4) 0.90275(3) 0.32740(3) 0.02542(9) Uani 1 1 d . . . . .
S1 S 0.38835(4) 0.63812(3) 0.06141(3) 0.01863(8) Uani 1 1 d . . . . .
P1 P 0.45822(3) 0.60892(3) 0.18400(3) 0.01455(8) Uani 1 1 d . . . . .
P2 P 0.51250(4) 0.73144(3) 0.35899(3) 0.01485(8) Uani 1 1 d . . . . .
C2 C 0.60150(14) 0.58250(12) 0.16010(12) 0.0182(3) Uani 1 1 d . . . . .
C3 C 0.64758(15) 0.50145(13) 0.18856(13) 0.0225(4) Uani 1 1 d . . . . .
H3 H 0.603648 0.456469 0.219739 0.027 Uiso 1 1 calc R . . . .
C4 C 0.75804(17) 0.48637(15) 0.17129(15) 0.0309(4) Uani 1 1 d . . . . .
H4 H 0.788960 0.430505 0.190050 0.037 Uiso 1 1 calc R . . . .
C5 C 0.82304(16) 0.55150(17) 0.12731(16) 0.0351(5) Uani 1 1 d . . . . .
H5 H 0.898917 0.541346 0.117378 0.042 Uiso 1 1 calc R . . . .
C6 C 0.77795(17) 0.63162(16) 0.09764(16) 0.0333(5) Uani 1 1 d . . . . .
H6 H 0.822512 0.676232 0.066539 0.040 Uiso 1 1 calc R . . . .
C7 C 0.66744(16) 0.64689(14) 0.11330(14) 0.0257(4) Uani 1 1 d . . . . .
H7 H 0.636374 0.701621 0.092004 0.031 Uiso 1 1 calc R . . . .
C8 C 0.39947(14) 0.49322(12) 0.21151(12) 0.0172(3) Uani 1 1 d . . . . .
C9 C 0.35872(14) 0.47897(13) 0.29931(13) 0.0198(3) Uani 1 1 d . . . . .
H9 H 0.365103 0.529063 0.346912 0.024 Uiso 1 1 calc R . . . .
C10 C 0.30853(16) 0.39214(14) 0.31862(14) 0.0256(4) Uani 1 1 d . . . . .
H10 H 0.280919 0.383240 0.379095 0.031 Uiso 1 1 calc R . . . .
C11 C 0.29893(18) 0.31906(14) 0.24991(16) 0.0314(4) Uani 1 1 d . . . . .
H11 H 0.263358 0.260172 0.262579 0.038 Uiso 1 1 calc R . . . .
C12 C 0.34140(17) 0.33179(14) 0.16211(15) 0.0298(4) Uani 1 1 d . . . . .
H12 H 0.335941 0.281021 0.115166 0.036 Uiso 1 1 calc R . . . .
C13 C 0.39187(15) 0.41827(13) 0.14240(14) 0.0236(4) Uani 1 1 d . . . . .
H13 H 0.421057 0.426483 0.082322 0.028 Uiso 1 1 calc R . . . .
C14 C 0.62135(14) 0.65112(12) 0.38217(12) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.59244(15) 0.56637(13) 0.42123(12) 0.0216(4) Uani 1 1 d . . . . .
H15 H 0.517668 0.552606 0.436735 0.026 Uiso 1 1 calc R . . . .
C16 C 0.67072(17) 0.50183(14) 0.43787(13) 0.0261(4) Uani 1 1 d . . . . .
H16 H 0.649483 0.444454 0.464660 0.031 Uiso 1 1 calc R . . . .
C17 C 0.77989(17) 0.52094(15) 0.41544(14) 0.0294(4) Uani 1 1 d . . . . .
H17 H 0.833797 0.476833 0.426811 0.035 Uiso 1 1 calc R . . . .
C18 C 0.81004(16) 0.60448(15) 0.37646(15) 0.0300(4) Uani 1 1 d . . . . .
H18 H 0.884825 0.617440 0.360517 0.036 Uiso 1 1 calc R . . . .
C19 C 0.73188(15) 0.66972(14) 0.36037(14) 0.0239(4) Uani 1 1 d . . . . .
H19 H 0.753776 0.727362 0.334359 0.029 Uiso 1 1 calc R . . . .
C20 C 0.58802(14) 0.84599(12) 0.35771(12) 0.0184(3) Uani 1 1 d . . . . .
C21 C 0.65229(17) 0.86186(13) 0.28012(13) 0.0257(4) Uani 1 1 d . . . . .
H21 H 0.649676 0.816202 0.228363 0.031 Uiso 1 1 calc R . . . .
C22 C 0.71986(18) 0.94320(14) 0.27741(15) 0.0309(4) Uani 1 1 d . . . . .
H22 H 0.763768 0.952850 0.224248 0.037 Uiso 1 1 calc R . . . .
C23 C 0.72355(18) 1.01040(15) 0.35192(17) 0.0335(5) Uani 1 1 d . . . . .
H23 H 0.770771 1.065860 0.350486 0.040 Uiso 1 1 calc R . . . .
C24 C 0.6585(2) 0.99683(15) 0.42848(17) 0.0376(5) Uani 1 1 d . . . . .
H24 H 0.659452 1.043893 0.478993 0.045 Uiso 1 1 calc R . . . .
C25 C 0.59137(17) 0.91449(14) 0.43207(14) 0.0280(4) Uani 1 1 d . . . . .
H25 H 0.547769 0.905071 0.485446 0.034 Uiso 1 1 calc R . . . .
C26 C 0.43936(15) 0.73641(12) 0.46928(12) 0.0181(3) Uani 1 1 d . . . . .
C27 C 0.32504(15) 0.73689(12) 0.47057(13) 0.0199(3) Uani 1 1 d . . . . .
H27 H 0.284794 0.734775 0.413545 0.024 Uiso 1 1 calc R . . . .
C28 C 0.26871(16) 0.74045(13) 0.55455(13) 0.0247(4) Uani 1 1 d . . . . .
H28 H 0.190512 0.741352 0.554661 0.030 Uiso 1 1 calc R . . . .
C29 C 0.32678(18) 0.74266(14) 0.63783(14) 0.0287(4) Uani 1 1 d . . . . .
H29 H 0.288406 0.744556 0.695133 0.034 Uiso 1 1 calc R . . . .
C30 C 0.44084(18) 0.74211(16) 0.63764(13) 0.0310(4) Uani 1 1 d . . . . .
H30 H 0.480596 0.743826 0.694880 0.037 Uiso 1 1 calc R . . . .
C31 C 0.49712(16) 0.73906(14) 0.55420(13) 0.0252(4) Uani 1 1 d . . . . .
H31 H 0.575364 0.738765 0.554532 0.030 Uiso 1 1 calc R . . . .
C32 C 0.11362(14) 0.66660(13) 0.25600(13) 0.0204(3) Uani 1 1 d . . . . .
C33 C 0.07036(15) 0.75746(13) 0.25573(13) 0.0220(4) Uani 1 1 d . . . . .
C34 C 0.05029(15) 0.77634(13) 0.16222(14) 0.0230(4) Uani 1 1 d . . . . .
C35 C 0.08314(14) 0.69758(13) 0.10411(13) 0.0213(4) Uani 1 1 d . . . . .
C36 C 0.12142(14) 0.62961(12) 0.16256(13) 0.0196(3) Uani 1 1 d . . . . .
C37 C 0.12476(16) 0.61034(14) 0.34001(14) 0.0277(4) Uani 1 1 d . . . . .
H37A H 0.074713 0.553681 0.333232 0.041 Uiso 1 1 calc GR . . . .
H37B H 0.105878 0.649261 0.396111 0.041 Uiso 1 1 calc GR . . . .
H37C H 0.200928 0.591484 0.345369 0.041 Uiso 1 1 calc GR . . . .
C38 C 0.03286(18) 0.81668(15) 0.33931(16) 0.0343(5) Uani 1 1 d . . . . .
H38A H 0.043213 0.883900 0.328135 0.052 Uiso 1 1 calc GR . . . .
H38B H 0.076318 0.803580 0.394092 0.052 Uiso 1 1 calc GR . . . .
H38C H -0.045386 0.801145 0.350161 0.052 Uiso 1 1 calc GR . . . .
C39 C -0.01947(18) 0.85486(16) 0.13475(18) 0.0373(5) Uani 1 1 d . . . . .
H39A H -0.027394 0.851600 0.066788 0.056 Uiso 1 1 calc GR . . . .
H39B H 0.016099 0.916141 0.156793 0.056 Uiso 1 1 calc GR . . . .
H39C H -0.092481 0.847891 0.162803 0.056 Uiso 1 1 calc GR . . . .
C40 C 0.06540(18) 0.67869(16) 0.00095(14) 0.0316(4) Uani 1 1 d . . . . .
H40A H 0.029663 0.732138 -0.023725 0.047 Uiso 1 1 calc GR . . . .
H40B H 0.018275 0.620808 -0.011408 0.047 Uiso 1 1 calc GR . . . .
H40C H 0.136699 0.670814 -0.029330 0.047 Uiso 1 1 calc GR . . . .
C41 C 0.14261(15) 0.52856(13) 0.13120(15) 0.0265(4) Uani 1 1 d . . . . .
H41A H 0.072971 0.494887 0.111042 0.040 Uiso 1 1 calc GR . . . .
H41B H 0.174426 0.497512 0.182979 0.040 Uiso 1 1 calc GR . . . .
H41C H 0.194219 0.527554 0.079170 0.040 Uiso 1 1 calc GR . . . .
C42 C 0.24414(16) 0.91178(13) 0.02275(13) 0.0236(4) Uani 1 1 d . . . . .
C43 C 0.27608(16) 0.97169(13) 0.10226(13) 0.0238(4) Uani 1 1 d . . . . .
C44 C 0.38885(16) 0.95862(13) 0.12172(13) 0.0226(4) Uani 1 1 d . . . . .
C45 C 0.42589(15) 0.88963(13) 0.05471(13) 0.0219(4) Uani 1 1 d . . . . .
C46 C 0.33571(16) 0.85912(13) -0.00539(12) 0.0220(4) Uani 1 1 d . . . . .
C47 C 0.14499(18) 0.92231(17) -0.03854(16) 0.0343(5) Uani 1 1 d . . . . .
H47A H 0.168232 0.953328 -0.094337 0.052 Uiso 1 1 calc GR . . . .
H47B H 0.091840 0.960832 -0.004282 0.052 Uiso 1 1 calc GR . . . .
H47C H 0.110420 0.859635 -0.056869 0.052 Uiso 1 1 calc GR . . . .
C48 C 0.2099(2) 1.04827(15) 0.14897(17) 0.0359(5) Uani 1 1 d . . . . .
H48A H 0.240770 1.110355 0.133445 0.054 Uiso 1 1 calc GR . . . .
H48B H 0.212917 1.044338 0.216605 0.054 Uiso 1 1 calc GR . . . .
H48C H 0.133096 1.039943 0.127246 0.054 Uiso 1 1 calc GR . . . .
C49 C 0.46061(19) 1.01973(15) 0.19011(15) 0.0330(5) Uani 1 1 d . . . . .
H49A H 0.531756 1.034919 0.161538 0.049 Uiso 1 1 calc GR . . . .
H49B H 0.472591 0.985670 0.245834 0.049 Uiso 1 1 calc GR . . . .
H49C H 0.424227 1.078424 0.207532 0.049 Uiso 1 1 calc GR . . . .
C50 C 0.54359(16) 0.86593(15) 0.03962(14) 0.0285(4) Uani 1 1 d . . . . .
H50A H 0.545904 0.803842 0.005220 0.043 Uiso 1 1 calc GR . . . .
H50B H 0.581001 0.864332 0.099998 0.043 Uiso 1 1 calc GR . . . .
H50C H 0.580836 0.914131 0.003781 0.043 Uiso 1 1 calc GR . . . .
C51 C 0.34070(18) 0.79671(15) -0.09434(13) 0.0298(4) Uani 1 1 d . . . . .
H51A H 0.340699 0.835916 -0.147645 0.045 Uiso 1 1 calc GR . . . .
H51B H 0.276372 0.751801 -0.098755 0.045 Uiso 1 1 calc GR . . . .
H51C H 0.408279 0.761813 -0.094513 0.045 Uiso 1 1 calc GR . . . .
C52 C 0.0444(2) 0.17645(18) 0.37788(18) 0.0469(6) Uani 1 1 d . . . . .
C53 C -0.0132(2) 0.1756(2) 0.2915(2) 0.0571(8) Uani 1 1 d . . . . .
H53 H -0.032213 0.117057 0.257257 0.068 Uiso 1 1 calc R . . . .
C54 C -0.0415(2) 0.2596(2) 0.25708(19) 0.0538(7) Uani 1 1 d . . . . .
H54 H -0.079244 0.258054 0.198887 0.065 Uiso 1 1 calc R . . . .
C55 C -0.0167(2) 0.3442(2) 0.30450(19) 0.0484(6) Uani 1 1 d . . . . .
H55 H -0.036149 0.401372 0.279584 0.058 Uiso 1 1 calc R . . . .
C56 C 0.0364(2) 0.34635(18) 0.38838(18) 0.0401(5) Uani 1 1 d . . . . .
H56 H 0.052170 0.405289 0.422848 0.048 Uiso 1 1 calc R . . . .
C57 C 0.06746(19) 0.26409(16) 0.42367(16) 0.0357(5) Uani 1 1 d . . . . .
H57 H 0.106103 0.267810 0.481559 0.043 Uiso 1 1 calc R . . . .
C58 C 0.0770(4) 0.0879(2) 0.4176(3) 0.0900(14) Uani 1 1 d . . . . .
H58A H 0.118096 0.050471 0.371040 0.135 Uiso 1 1 calc GR . . . .
H58B H 0.010715 0.051026 0.434832 0.135 Uiso 1 1 calc GR . . . .
H58C H 0.123601 0.103906 0.472920 0.135 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 C1 Th1 100.71(7) . . ?
P2 C1 Th1 134.48(8) . . ?
P2 C1 P1 123.73(10) . . ?
C1 Th1 Cl1 82.15(4) . . ?
C1 Th1 S1 65.80(4) . . ?
C1 Th1 C33 109.97(5) . . ?
C1 Th1 C34 135.23(5) . . ?
C1 Th1 C35 124.04(5) . . ?
C1 Th1 C36 95.79(5) . . ?
C1 Th1 C42 145.64(5) . . ?
C1 Th1 C43 133.76(5) . . ?
C1 Th1 C44 105.81(5) . . ?
C1 Th1 C45 98.91(5) . . ?
C1 Th1 C46 120.20(5) . . ?
Cl1 Th1 S1 146.956(14) . . ?
Cl1 Th1 C33 74.86(4) . . ?
Cl1 Th1 C34 93.20(4) . . ?
Cl1 Th1 C35 120.68(4) . . ?
Cl1 Th1 C36 116.86(4) . . ?
Cl1 Th1 C42 104.03(4) . . ?
Cl1 Th1 C43 76.76(4) . . ?
Cl1 Th1 C44 74.25(4) . . ?
Cl1 Th1 C45 100.93(4) . . ?
Cl1 Th1 C46 120.36(4) . . ?
S1 Th1 C33 122.47(4) . . ?
S1 Th1 C36 76.06(4) . . ?
S1 Th1 C42 98.52(4) . . ?
C33 Th1 C42 104.22(5) . . ?
C34 Th1 S1 114.87(4) . . ?
C34 Th1 C33 28.49(5) . . ?
C34 Th1 C36 47.16(5) . . ?
C34 Th1 C42 78.77(5) . . ?
C34 Th1 C43 87.03(5) . . ?
C34 Th1 C46 100.59(5) . . ?
C35 Th1 S1 85.78(4) . . ?
C35 Th1 C33 47.23(5) . . ?
C35 Th1 C34 29.09(5) . . ?
C35 Th1 C36 28.71(5) . . ?
C35 Th1 C42 82.33(5) . . ?
C35 Th1 C43 102.06(6) . . ?
C35 Th1 C44 128.63(5) . . ?
C35 Th1 C45 121.55(5) . . ?
C35 Th1 C46 92.77(5) . . ?
C36 Th1 C33 46.56(5) . . ?
C36 Th1 C42 110.36(5) . . ?
C43 Th1 S1 119.59(4) . . ?
C43 Th1 C33 103.51(5) . . ?
C43 Th1 C36 130.44(5) . . ?
C43 Th1 C42 28.14(5) . . ?
C44 Th1 S1 105.88(4) . . ?
C44 Th1 C33 128.14(5) . . ?
C44 Th1 C34 115.70(5) . . ?
C44 Th1 C36 157.16(5) . . ?
C44 Th1 C42 46.86(5) . . ?
C44 Th1 C43 28.77(5) . . ?
C44 Th1 C45 28.94(5) . . ?
C44 Th1 C46 47.44(5) . . ?
C45 Th1 S1 77.43(4) . . ?
C45 Th1 C33 149.67(5) . . ?
C45 Th1 C34 125.54(5) . . ?
C45 Th1 C36 140.94(5) . . ?
C45 Th1 C42 46.81(5) . . ?
C45 Th1 C43 47.28(5) . . ?
C45 Th1 C46 28.79(5) . . ?
C46 Th1 S1 73.18(4) . . ?
C46 Th1 C33 128.66(5) . . ?
C46 Th1 C36 114.64(5) . . ?
C46 Th1 C42 28.23(5) . . ?
C46 Th1 C43 46.94(5) . . ?
P1 S1 Th1 84.994(18) . . ?
C1 P1 Th1 49.60(6) . . ?
C1 P1 S1 106.53(6) . . ?
C1 P1 C2 118.14(8) . . ?
C1 P1 C8 116.17(8) . . ?
S1 P1 Th1 58.265(16) . . ?
C2 P1 Th1 140.40(6) . . ?
C2 P1 S1 107.13(6) . . ?
C8 P1 Th1 117.76(5) . . ?
C8 P1 S1 106.64(6) . . ?
C8 P1 C2 101.47(8) . . ?
C1 P2 C14 115.94(8) . . ?
C1 P2 C20 113.95(8) . . ?
C1 P2 C26 115.96(8) . . ?
C20 P2 C14 102.89(8) . . ?
C26 P2 C14 101.47(8) . . ?
C26 P2 C20 104.91(8) . . ?
C3 C2 P1 122.25(14) . . ?
C3 C2 C7 118.94(16) . . ?
C7 C2 P1 118.80(14) . . ?
C4 C3 C2 119.89(18) . . ?
C5 C4 C3 120.7(2) . . ?
C4 C5 C6 119.96(19) . . ?
C5 C6 C7 119.9(2) . . ?
C6 C7 C2 120.57(19) . . ?
C9 C8 P1 120.94(13) . . ?
C9 C8 C13 119.16(16) . . ?
C13 C8 P1 119.87(14) . . ?
C8 C9 C10 120.81(17) . . ?
C11 C10 C9 119.96(18) . . ?
C10 C11 C12 119.82(18) . . ?
C11 C12 C13 120.51(18) . . ?
C12 C13 C8 119.72(18) . . ?
C15 C14 P2 118.70(13) . . ?
C15 C14 C19 118.21(16) . . ?
C19 C14 P2 123.07(14) . . ?
C16 C15 C14 121.20(18) . . ?
C17 C16 C15 119.98(18) . . ?
C18 C17 C16 119.63(18) . . ?
C17 C18 C19 120.54(19) . . ?
C18 C19 C14 120.43(18) . . ?
C21 C20 P2 117.29(13) . . ?
C25 C20 P2 123.81(14) . . ?
C25 C20 C21 118.71(17) . . ?
C22 C21 C20 120.88(18) . . ?
C23 C22 C21 120.03(19) . . ?
C24 C23 C22 119.84(19) . . ?
C23 C24 C25 120.33(19) . . ?
C20 C25 C24 120.18(19) . . ?
C27 C26 P2 120.46(13) . . ?
C27 C26 C31 118.72(16) . . ?
C31 C26 P2 120.82(14) . . ?
C26 C27 C28 120.73(17) . . ?
C29 C28 C27 119.92(18) . . ?
C28 C29 C30 120.01(18) . . ?
C29 C30 C31 120.18(18) . . ?
C30 C31 C26 120.44(18) . . ?
C33 C32 Th1 74.35(10) . . ?
C33 C32 C37 125.66(17) . . ?
C36 C32 Th1 74.12(10) . . ?
C36 C32 C33 108.03(16) . . ?
C36 C32 C37 124.97(17) . . ?
C37 C32 Th1 127.83(12) . . ?
C32 C33 Th1 77.59(10) . . ?
C32 C33 C38 126.32(18) . . ?
C34 C33 Th1 73.39(10) . . ?
C34 C33 C32 108.14(16) . . ?
C34 C33 C38 124.71(18) . . ?
C38 C33 Th1 123.31(13) . . ?
C33 C34 Th1 78.13(10) . . ?
C33 C34 C35 107.95(16) . . ?
C33 C34 C39 123.35(18) . . ?
C35 C34 Th1 74.71(10) . . ?
C35 C34 C39 127.06(19) . . ?
C39 C34 Th1 124.99(13) . . ?
C34 C35 Th1 76.20(10) . . ?
C34 C35 C40 128.00(18) . . ?
C36 C35 Th1 78.50(10) . . ?
C36 C35 C34 107.75(16) . . ?
C36 C35 C40 123.57(17) . . ?
C40 C35 Th1 119.18(12) . . ?
C32 C36 Th1 77.86(10) . . ?
C32 C36 C35 108.12(16) . . ?
C32 C36 C41 125.69(17) . . ?
C35 C36 Th1 72.79(10) . . ?
C35 C36 C41 124.97(17) . . ?
C41 C36 Th1 125.37(11) . . ?
C43 C42 Th1 73.92(10) . . ?
C43 C42 C46 108.10(17) . . ?
C43 C42 C47 125.71(18) . . ?
C46 C42 Th1 73.58(10) . . ?
C46 C42 C47 123.80(18) . . ?
C47 C42 Th1 132.28(13) . . ?
C42 C43 Th1 77.94(10) . . ?
C42 C43 C44 108.06(17) . . ?
C42 C43 C48 126.51(19) . . ?
C44 C43 Th1 73.66(10) . . ?
C44 C43 C48 124.66(18) . . ?
C48 C43 Th1 122.41(13) . . ?
C43 C44 Th1 77.58(10) . . ?
C43 C44 C49 125.42(18) . . ?
C45 C44 Th1 75.71(10) . . ?
C45 C44 C43 107.89(17) . . ?
C45 C44 C49 125.85(18) . . ?
C49 C44 Th1 121.29(12) . . ?
C44 C45 Th1 75.34(10) . . ?
C44 C45 C46 108.04(17) . . ?
C44 C45 C50 125.57(18) . . ?
C46 C45 Th1 77.08(10) . . ?
C46 C45 C50 125.58(18) . . ?
C50 C45 Th1 121.97(12) . . ?
C42 C46 Th1 78.19(10) . . ?
C42 C46 C45 107.86(17) . . ?
C42 C46 C51 124.74(18) . . ?
C45 C46 Th1 74.13(10) . . ?
C45 C46 C51 126.39(18) . . ?
C51 C46 Th1 122.88(12) . . ?
C53 C52 C58 122.1(3) . . ?
C57 C52 C53 116.2(2) . . ?
C57 C52 C58 121.6(3) . . ?
C54 C53 C52 120.1(2) . . ?
C55 C54 C53 121.5(3) . . ?
C54 C55 C56 119.2(3) . . ?
C55 C56 C57 120.7(3) . . ?
C56 C57 C52 122.2(2) . . ?
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
C1 Th1 2.6220(16) . ?
C1 P1 1.7060(17) . ?
C1 P2 1.6988(17) . ?
Th1 Cl1 2.6869(4) . ?
Th1 S1 2.8885(4) . ?
Th1 C33 2.9004(18) . ?
Th1 C34 2.8401(18) . ?
Th1 C35 2.8211(17) . ?
Th1 C36 2.8941(17) . ?
Th1 C42 2.9319(18) . ?
Th1 C43 2.8807(18) . ?
Th1 C44 2.8306(17) . ?
Th1 C45 2.8353(17) . ?
Th1 C46 2.8730(17) . ?
S1 P1 2.0317(6) . ?
P1 C2 1.8283(17) . ?
P1 C8 1.8258(17) . ?
P2 C14 1.8335(17) . ?
P2 C20 1.8241(18) . ?
P2 C26 1.8238(17) . ?
C2 C3 1.391(3) . ?
C2 C7 1.396(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.376(3) . ?
C5 C6 1.380(3) . ?
C6 C7 1.388(3) . ?
C8 C9 1.386(2) . ?
C8 C13 1.401(2) . ?
C9 C10 1.392(3) . ?
C10 C11 1.379(3) . ?
C11 C12 1.389(3) . ?
C12 C13 1.391(3) . ?
C14 C15 1.393(2) . ?
C14 C19 1.396(2) . ?
C15 C16 1.385(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.389(3) . ?
C20 C21 1.392(3) . ?
C20 C25 1.391(3) . ?
C21 C22 1.383(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.392(3) . ?
C26 C27 1.388(2) . ?
C26 C31 1.402(2) . ?
C27 C28 1.393(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.385(3) . ?
C30 C31 1.386(3) . ?
C32 C33 1.417(3) . ?
C32 C36 1.414(3) . ?
C32 C37 1.506(3) . ?
C33 C34 1.414(3) . ?
C33 C38 1.504(3) . ?
C34 C35 1.422(3) . ?
C34 C39 1.507(3) . ?
C35 C36 1.419(3) . ?
C35 C40 1.502(3) . ?
C36 C41 1.506(2) . ?
C42 C43 1.414(3) . ?
C42 C46 1.417(3) . ?
C42 C47 1.507(3) . ?
C43 C44 1.420(3) . ?
C43 C48 1.506(3) . ?
C44 C45 1.416(3) . ?
C44 C49 1.504(3) . ?
C45 C46 1.420(3) . ?
C45 C50 1.499(3) . ?
C46 C51 1.506(3) . ?
C52 C53 1.421(4) . ?
C52 C57 1.378(3) . ?
C52 C58 1.487(4) . ?
C53 C54 1.383(4) . ?
C54 C55 1.354(4) . ?
C55 C56 1.362(4) . ?
C56 C57 1.375(3) . ?
