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#$Date: 2024-11-16 01:13:12 +0200 (Sat, 16 Nov 2024) $
#$Revision: 295951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/15/7701599.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_7701599
loop_
_publ_author_name
'Yoshimura, Takashi'
'Nagata, Kojiro'
'Matsuda, Ayumi'
'Omote, Toshiki'
'Kino, Yasushi'
'Takayama, Tsutomu'
'Sekine, Tsutomu'
'Shinohara, Atsushi'
_publ_section_title
;
 Synthesis, structures, redox properties, and theoretical calculations of
 thiohalide capped octahedral hexanuclear technetium(iii) clusters.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14085
_journal_page_last               14095
_journal_paper_doi               10.1039/c9dt02909e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(Br3.5 S3.5 Tc3), 3(C24 H20 P)'
_chemical_formula_sum            'C72 H60 Br7 P3 S7 Tc6'
_chemical_formula_weight         2395.29
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-13
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.4670(10)
_cell_angle_beta                 108.9090(10)
_cell_angle_gamma                100.7220(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8962(4)
_cell_length_b                   15.1967(4)
_cell_length_c                   19.6412(7)
_cell_measurement_reflns_used    28192
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3831.5(2)
_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)'
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37485
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.047
_exptl_absorpt_coefficient_mu    4.997
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         17274
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0504
_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)+(0.0226P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12022
_reflns_number_total             17274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02909e2.cif
_cod_data_source_block           PPh4[Tc6S7Br7]
_cod_database_code               7701599
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Br21, S21}
{Br23, S23}
{Br22, S22}
{Br24, S24}
{Br11, S11}
{Br12, S12}
{Br13, S13}
{Br14, S14}
3. Uiso/Uaniso restraints and constraints
Uanis(Br21) = Uanis(S21)
Uanis(Br23) = Uanis(S23)
Uanis(Br22) = Uanis(S22)
Uanis(Br24) = Uanis(S24)
Uanis(Br11) = Uanis(S11)
Uanis(Br12) = Uanis(S12)
Uanis(Br13) = Uanis(S13)
Uanis(Br14) = Uanis(S14)
4. Others
 1*[Sof(Br21)+Sof(S21)]+1*[Sof(Br23)+Sof(S23)]+1*[Sof(Br22)+Sof(S22)]+1*
 [Sof(Br24)+Sof(S24)]=0.5 with esd of 0.0001
 1*[Sof(Br11)+Sof(S11)]+1*[Sof(Br12)+Sof(S12)]+1*[Sof(Br13)+Sof(S13)]+1*
 [Sof(Br14)+Sof(S14)]=0.5 with esd of 0.0001
 Sof(S21)=1-FVAR(1)
 Sof(Br21)=FVAR(1)
 Sof(S23)=1-FVAR(2)
 Sof(Br23)=FVAR(2)
 Sof(S22)=1-FVAR(3)
 Sof(Br22)=FVAR(3)
 Sof(S24)=1-FVAR(4)
 Sof(Br24)=FVAR(4)
 Sof(S11)=1-FVAR(5)
 Sof(Br11)=FVAR(5)
 Sof(S12)=1-FVAR(6)
 Sof(Br12)=FVAR(6)
 Sof(S13)=1-FVAR(7)
 Sof(Br13)=FVAR(7)
 Sof(S14)=1-FVAR(8)
 Sof(Br14)=FVAR(8)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), 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), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tc1 Tc 0.95553(3) 0.87733(3) -0.00755(2) 0.02391(10) Uani 1 1 d . . . .
Tc2 Tc 1.04942(3) 1.00298(3) 0.09885(2) 0.02433(10) Uani 1 1 d . . . .
Tc3 Tc 0.87407(3) 1.01529(3) 0.00406(2) 0.02427(10) Uani 1 1 d . . . .
Br1 Br 0.89520(5) 0.70561(3) -0.01168(3) 0.03749(15) Uani 1 1 d . . . .
Br2 Br 1.11560(5) 1.00095(4) 0.23771(3) 0.03963(15) Uani 1 1 d . . . .
Br3 Br 0.69942(5) 1.03514(4) 0.01411(3) 0.04125(16) Uani 1 1 d . . . .
Br11 Br 0.88708(10) 0.90351(8) 0.08829(7) 0.0324(4) Uani 0.099(2) 1 d . P A 1
Br12 Br 0.97085(10) 1.13149(8) 0.10269(7) 0.0312(4) Uani 0.087(2) 1 d . P A 1
Br13 Br 1.20916(9) 1.10439(7) 0.09961(6) 0.0370(3) Uani 0.225(2) 1 d . P A 1
Br14 Br 0.87795(10) 1.12468(8) -0.08077(7) 0.0316(4) Uani 0.089(2) 1 d . P A 1
S11 S 0.88708(10) 0.90351(8) 0.08829(7) 0.0324(4) Uani 0.901(2) 1 d . P A 2
S12 S 0.97085(10) 1.13149(8) 0.10269(7) 0.0312(4) Uani 0.913(2) 1 d . P A 2
S13 S 1.20916(9) 1.10439(7) 0.09961(6) 0.0370(3) Uani 0.775(2) 1 d . P A 2
S14 S 0.87795(10) 1.12468(8) -0.08077(7) 0.0316(4) Uani 0.911(2) 1 d . P A 2
Tc4 Tc 0.47882(3) 0.59902(3) 0.45190(2) 0.02395(10) Uani 1 1 d . . . .
Tc5 Tc 0.36082(3) 0.46955(3) 0.48768(2) 0.02416(10) Uani 1 1 d . . . .
Tc6 Tc 0.47648(3) 0.43286(3) 0.41418(2) 0.02354(10) Uani 1 1 d . . . .
Br4 Br 0.45279(5) 0.73725(3) 0.38313(3) 0.03678(15) Uani 1 1 d . . . .
Br5 Br 0.16590(5) 0.42896(4) 0.47100(4) 0.04160(16) Uani 1 1 d . . . .
Br6 Br 0.44919(5) 0.33714(4) 0.29556(3) 0.03700(14) Uani 1 1 d . . . .
Br21 Br 0.32561(10) 0.50032(7) 0.36322(6) 0.0337(3) Uani 0.142(2) 1 d . P B 1
Br22 Br 0.41161(10) 0.44051(8) 0.61293(7) 0.0340(4) Uani 0.100(2) 1 d . P B 1
Br23 Br 0.36633(9) 0.31528(7) 0.45269(6) 0.0332(3) Uani 0.148(2) 1 d . P B 1
Br24 Br 0.62765(10) 0.37370(8) 0.47642(7) 0.0331(4) Uani 0.110(2) 1 d . P B 1
S21 S 0.32561(10) 0.50032(7) 0.36322(6) 0.0337(3) Uani 0.858(2) 1 d . P B 2
S22 S 0.41161(10) 0.44051(8) 0.61293(7) 0.0340(4) Uani 0.900(2) 1 d . P B 2
S23 S 0.36633(9) 0.31528(7) 0.45269(6) 0.0332(3) Uani 0.852(2) 1 d . P B 2
S24 S 0.62765(10) 0.37370(8) 0.47642(7) 0.0331(4) Uani 0.890(2) 1 d . P B 2
P1 P 0.94914(12) 0.44385(9) 0.18507(8) 0.0312(3) Uani 1 1 d . . . .
C1 C 1.0341(4) 0.3684(3) 0.2198(3) 0.0320(13) Uani 1 1 d . . . .
C2 C 1.1063(5) 0.3589(4) 0.1868(3) 0.0418(15) Uani 1 1 d . . . .
H2 H 1.109081 0.391306 0.148191 0.050 Uiso 1 1 calc R . . .
C3 C 1.1737(5) 0.3023(4) 0.2102(3) 0.0432(16) Uani 1 1 d . . . .
H3 H 1.222759 0.297569 0.188106 0.052 Uiso 1 1 calc R . . .
C4 C 1.1686(6) 0.2533(4) 0.2656(4) 0.056(2) Uani 1 1 d . . . .
H4 H 1.213930 0.214611 0.281190 0.067 Uiso 1 1 calc R . . .
C5 C 1.0974(6) 0.2607(5) 0.2982(4) 0.065(2) Uani 1 1 d . . . .
H5 H 1.094549 0.226771 0.336099 0.078 Uiso 1 1 calc R . . .
C6 C 1.0281(5) 0.3188(4) 0.2758(3) 0.0504(18) Uani 1 1 d . . . .
H6 H 0.979370 0.323509 0.298189 0.061 Uiso 1 1 calc R . . .
C7 C 0.8877(4) 0.4100(3) 0.0899(3) 0.0309(13) Uani 1 1 d . . . .
C8 C 0.8353(4) 0.3195(3) 0.0669(3) 0.0348(14) Uani 1 1 d . . . .
H8 H 0.829385 0.280140 0.100999 0.042 Uiso 1 1 calc R . . .
C9 C 0.7932(4) 0.2891(4) -0.0053(3) 0.0388(15) Uani 1 1 d . . . .
H9 H 0.758764 0.229256 -0.020110 0.047 Uiso 1 1 calc R . . .
C10 C 0.8017(5) 0.3469(4) -0.0558(3) 0.0455(16) Uani 1 1 d . . . .
H10 H 0.773377 0.325979 -0.104858 0.055 Uiso 1 1 calc R . . .
C11 C 0.8518(5) 0.4358(4) -0.0344(3) 0.0467(16) Uani 1 1 d . . . .
H11 H 0.856675 0.474430 -0.069162 0.056 Uiso 1 1 calc R . . .
C12 C 0.8954(4) 0.4685(4) 0.0390(3) 0.0367(14) Uani 1 1 d . . . .
H12 H 0.929094 0.528520 0.053370 0.044 Uiso 1 1 calc R . . .
C13 C 1.0203(4) 0.5584(3) 0.2001(3) 0.0299(12) Uani 1 1 d . . . .
C14 C 1.1273(5) 0.5797(4) 0.2284(3) 0.0347(13) Uani 1 1 d . . . .
H14 H 1.164652 0.534423 0.240047 0.042 Uiso 1 1 calc R . . .
C15 C 1.1789(5) 0.6687(4) 0.2392(3) 0.0441(15) Uani 1 1 d . . . .
H15 H 1.251069 0.683622 0.259434 0.053 Uiso 1 1 calc R . . .
C16 C 1.1234(6) 0.7357(4) 0.2201(3) 0.0466(16) Uani 1 1 d . . . .
H16 H 1.158610 0.795563 0.227335 0.056 Uiso 1 1 calc R . . .
C17 C 1.0169(5) 0.7147(4) 0.1905(3) 0.0443(16) Uani 1 1 d . . . .
H17 H 0.980280 0.760118 0.177143 0.053 Uiso 1 1 calc R . . .
C18 C 0.9644(5) 0.6267(4) 0.1808(3) 0.0397(15) Uani 1 1 d . . . .
H18 H 0.892167 0.612428 0.161353 0.048 Uiso 1 1 calc R . . .
C19 C 0.8537(5) 0.4379(4) 0.2294(4) 0.0441(16) Uani 1 1 d . . . .
C20 C 0.7498(6) 0.4208(4) 0.1903(4) 0.060(2) Uani 1 1 d . . . .
H20 H 0.726959 0.411118 0.140059 0.071 Uiso 1 1 calc R . . .
C21 C 0.6775(7) 0.4179(5) 0.2274(6) 0.082(3) Uani 1 1 d . . . .
H21 H 0.606365 0.406832 0.201927 0.098 Uiso 1 1 calc R . . .
C22 C 0.7145(8) 0.4319(5) 0.3015(6) 0.088(3) Uani 1 1 d . . . .
H22 H 0.666973 0.429575 0.325954 0.105 Uiso 1 1 calc R . . .
C23 C 0.8198(7) 0.4493(5) 0.3417(5) 0.077(3) Uani 1 1 d . . . .
H23 H 0.842591 0.457829 0.392072 0.092 Uiso 1 1 calc R . . .
C24 C 0.8891(6) 0.4536(4) 0.3054(4) 0.057(2) Uani 1 1 d . . . .
H24 H 0.960167 0.466942 0.331169 0.068 Uiso 1 1 calc R . . .
P2 P 0.55645(12) 0.75517(10) 0.14560(9) 0.0347(4) Uani 1 1 d . . . .
C25 C 0.6857(5) 0.7590(4) 0.2077(3) 0.0368(14) Uani 1 1 d . . . .
C26 C 0.7638(5) 0.8327(4) 0.2135(3) 0.0438(16) Uani 1 1 d . . . .
H26 H 0.749032 0.879068 0.185086 0.053 Uiso 1 1 calc R . . .
C27 C 0.8638(5) 0.8387(4) 0.2611(3) 0.0490(17) Uani 1 1 d . . . .
H27 H 0.916027 0.888459 0.264422 0.059 Uiso 1 1 calc R . . .
C28 C 0.8853(5) 0.7696(4) 0.3039(4) 0.0508(17) Uani 1 1 d . . . .
H28 H 0.952222 0.773337 0.336090 0.061 Uiso 1 1 calc R . . .
C29 C 0.8089(6) 0.6964(5) 0.2990(4) 0.061(2) Uani 1 1 d . . . .
H29 H 0.823641 0.651051 0.328583 0.073 Uiso 1 1 calc R . . .
C30 C 0.7098(5) 0.6894(4) 0.2502(4) 0.0520(18) Uani 1 1 d . . . .
H30 H 0.658776 0.638044 0.245543 0.062 Uiso 1 1 calc R . . .
C31 C 0.5615(4) 0.7719(4) 0.0574(3) 0.0346(13) Uani 1 1 d . . . .
C32 C 0.4822(5) 0.8042(4) 0.0091(3) 0.0460(16) Uani 1 1 d . . . .
H32 H 0.432638 0.823558 0.024984 0.055 Uiso 1 1 calc R . . .
C33 C 0.4757(5) 0.8078(5) -0.0621(4) 0.060(2) Uani 1 1 d . . . .
H33 H 0.422441 0.829931 -0.094134 0.072 Uiso 1 1 calc R . . .
C34 C 0.5488(5) 0.7785(4) -0.0856(4) 0.0536(18) Uani 1 1 d . . . .
H34 H 0.543524 0.779443 -0.133951 0.064 Uiso 1 1 calc R . . .
C35 C 0.6304(5) 0.7475(4) -0.0378(4) 0.0472(17) Uani 1 1 d . . . .
H35 H 0.680240 0.729025 -0.053850 0.057 Uiso 1 1 calc R . . .
C36 C 0.6367(5) 0.7443(4) 0.0336(3) 0.0384(14) Uani 1 1 d . . . .
H36 H 0.691089 0.723813 0.065914 0.046 Uiso 1 1 calc R . . .
C37 C 0.5021(5) 0.8442(4) 0.1723(3) 0.0382(14) Uani 1 1 d . . . .
C38 C 0.4205(5) 0.8274(4) 0.1985(3) 0.0432(16) Uani 1 1 d . . . .
H38 H 0.392266 0.768665 0.203721 0.052 Uiso 1 1 calc R . . .
C39 C 0.3806(5) 0.8982(5) 0.2171(4) 0.0564(19) Uani 1 1 d . . . .
H39 H 0.326498 0.886791 0.235757 0.068 Uiso 1 1 calc R . . .
C40 C 0.4200(6) 0.9844(5) 0.2085(4) 0.0534(18) Uani 1 1 d . . . .
H40 H 0.392240 1.031520 0.220600 0.064 Uiso 1 1 calc R . . .
C41 C 0.4998(6) 1.0015(4) 0.1821(4) 0.060(2) Uani 1 1 d . . . .
H41 H 0.526203 1.060211 0.175666 0.072 Uiso 1 1 calc R . . .
C42 C 0.5419(6) 0.9323(4) 0.1647(4) 0.059(2) Uani 1 1 d . . . .
H42 H 0.597568 0.944801 0.147741 0.070 Uiso 1 1 calc R . . .
C43 C 0.4772(5) 0.6458(4) 0.1403(3) 0.0358(14) Uani 1 1 d . . . .
C44 C 0.4533(5) 0.6156(4) 0.1996(3) 0.0433(16) Uani 1 1 d . . . .
H44 H 0.476315 0.653093 0.242892 0.052 Uiso 1 1 calc R . . .
C45 C 0.3950(5) 0.5293(4) 0.1944(4) 0.0484(17) Uani 1 1 d . . . .
H45 H 0.379262 0.509077 0.234352 0.058 Uiso 1 1 calc R . . .
C46 C 0.3605(5) 0.4737(4) 0.1306(4) 0.0511(18) Uani 1 1 d . . . .
H46 H 0.320312 0.416344 0.127084 0.061 Uiso 1 1 calc R . . .
C47 C 0.3852(5) 0.5024(4) 0.0719(4) 0.0526(18) Uani 1 1 d . . . .
H47 H 0.363498 0.463703 0.029328 0.063 Uiso 1 1 calc R . . .
C48 C 0.4419(5) 0.5881(4) 0.0755(3) 0.0420(15) Uani 1 1 d . . . .
H48 H 0.456778 0.607728 0.035121 0.050 Uiso 1 1 calc R . . .
P3 P 0.26735(12) 0.91710(9) 0.57911(8) 0.0313(3) Uani 1 1 d . . . .
C49 C 0.4038(4) 0.9331(3) 0.5926(3) 0.0320(13) Uani 1 1 d . . . .
C50 C 0.4612(5) 1.0165(4) 0.5880(3) 0.0396(15) Uani 1 1 d . . . .
H50 H 0.428839 1.064952 0.576962 0.047 Uiso 1 1 calc R . . .
C51 C 0.5663(5) 1.0272(4) 0.5997(3) 0.0459(16) Uani 1 1 d . . . .
H51 H 0.604667 1.083273 0.597170 0.055 Uiso 1 1 calc R . . .
C52 C 0.6148(5) 0.9559(4) 0.6151(3) 0.0449(16) Uani 1 1 d . . . .
H52 H 0.685311 0.963548 0.621782 0.054 Uiso 1 1 calc R . . .
C53 C 0.5592(5) 0.8736(4) 0.6206(3) 0.0466(17) Uani 1 1 d . . . .
H53 H 0.592801 0.825976 0.632171 0.056 Uiso 1 1 calc R . . .
C54 C 0.4538(5) 0.8608(4) 0.6091(3) 0.0409(15) Uani 1 1 d . . . .
H54 H 0.416342 0.804549 0.612304 0.049 Uiso 1 1 calc R . . .
C55 C 0.1981(4) 0.8179(4) 0.5168(3) 0.0309(12) Uani 1 1 d . . . .
C56 C 0.2366(5) 0.7914(4) 0.4641(3) 0.0396(14) Uani 1 1 d . . . .
H56 H 0.297627 0.825197 0.460712 0.048 Uiso 1 1 calc R . . .
C57 C 0.1841(6) 0.7148(4) 0.4168(3) 0.0527(18) Uani 1 1 d . . . .
H57 H 0.209805 0.696978 0.381399 0.063 Uiso 1 1 calc R . . .
C58 C 0.0959(6) 0.6658(4) 0.4216(4) 0.0556(19) Uani 1 1 d . . . .
H58 H 0.060253 0.614709 0.389073 0.067 Uiso 1 1 calc R . . .
C59 C 0.0584(6) 0.6907(5) 0.4740(4) 0.069(2) Uani 1 1 d . . . .
H59 H -0.001559 0.655215 0.477613 0.083 Uiso 1 1 calc R . . .
C60 C 0.1074(5) 0.7670(4) 0.5212(4) 0.0509(17) Uani 1 1 d . . . .
H60 H 0.080087 0.784253 0.555860 0.061 Uiso 1 1 calc R . . .
C61 C 0.2404(5) 0.8996(4) 0.6619(3) 0.0361(14) Uani 1 1 d . . . .
C62 C 0.1763(6) 0.9438(4) 0.6828(4) 0.057(2) Uani 1 1 d . . . .
H62 H 0.147620 0.986822 0.655318 0.068 Uiso 1 1 calc R . . .
C63 C 0.1534(7) 0.9246(4) 0.7458(4) 0.069(2) Uani 1 1 d . . . .
H63 H 0.109473 0.954812 0.759978 0.083 Uiso 1 1 calc R . . .
C64 C 0.1952(6) 0.8619(4) 0.7862(4) 0.061(2) Uani 1 1 d . . . .
H64 H 0.182547 0.851206 0.829112 0.073 Uiso 1 1 calc R . . .
C65 C 0.2565(6) 0.8140(5) 0.7634(4) 0.063(2) Uani 1 1 d . . . .
H65 H 0.281882 0.768689 0.789482 0.076 Uiso 1 1 calc R . . .
C66 C 0.2801(6) 0.8334(5) 0.7022(4) 0.0562(19) Uani 1 1 d . . . .
H66 H 0.322799 0.801977 0.687585 0.067 Uiso 1 1 calc R . . .
C67 C 0.2204(5) 1.0148(4) 0.5432(3) 0.0382(15) Uani 1 1 d . . . .
C68 C 0.1543(5) 1.0070(4) 0.4724(4) 0.0499(18) Uani 1 1 d . . . .
H68 H 0.130086 0.951640 0.444033 0.060 Uiso 1 1 calc R . . .
C69 C 0.1249(6) 1.0851(5) 0.4446(4) 0.065(2) Uani 1 1 d . . . .
H69 H 0.079701 1.081383 0.397304 0.078 Uiso 1 1 calc R . . .
C70 C 0.1617(6) 1.1666(4) 0.4861(4) 0.059(2) Uani 1 1 d . . . .
H70 H 0.141718 1.217804 0.466586 0.071 Uiso 1 1 calc R . . .
C71 C 0.2274(6) 1.1737(4) 0.5557(4) 0.056(2) Uani 1 1 d . . . .
H71 H 0.252038 1.229643 0.583260 0.067 Uiso 1 1 calc R . . .
C72 C 0.2580(5) 1.0977(4) 0.5861(3) 0.0431(16) Uani 1 1 d . . . .
H72 H 0.302377 1.102248 0.633781 0.052 Uiso 1 1 calc R . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Tc Tc -1.4390 0.7593 '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'
Br Br -0.2901 2.4595 '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
Tc2 Tc1 Tc2 89.939(19) . 2_775
Tc2 Tc1 Tc3 59.951(16) . .
Tc2 Tc1 Tc3 60.233(17) . 2_775
Tc3 Tc1 Tc2 59.751(16) 2_775 2_775
Tc3 Tc1 Tc2 59.953(15) . 2_775
Tc3 Tc1 Tc3 89.965(18) 2_775 .
Br1 Tc1 Tc2 137.89(2) . 2_775
Br1 Tc1 Tc2 132.17(2) . .
Br1 Tc1 Tc3 134.61(2) . .
Br1 Tc1 Tc3 135.31(2) . 2_775
Br11 Tc1 Tc2 57.55(3) . .
Br11 Tc1 Tc2 117.31(3) . 2_775
Br11 Tc1 Tc3 57.39(3) . .
Br11 Tc1 Tc3 117.74(4) . 2_775
Br11 Tc1 Br1 90.87(3) . .
Br11 Tc1 Br13 90.48(4) . 2_775
Br12 Tc1 Tc2 117.65(4) 2_775 .
Br12 Tc1 Tc2 57.48(3) 2_775 2_775
Br12 Tc1 Tc3 57.44(3) 2_775 2_775
Br12 Tc1 Tc3 117.41(3) 2_775 .
Br12 Tc1 Br1 95.27(3) 2_775 .
Br12 Tc1 Br11 173.86(4) 2_775 .
Br12 Tc1 Br13 88.90(4) 2_775 2_775
Br13 Tc1 Tc2 57.52(3) 2_775 2_775
Br13 Tc1 Tc2 118.35(3) 2_775 .
Br13 Tc1 Tc3 117.27(3) 2_775 2_775
Br13 Tc1 Tc3 58.44(3) 2_775 .
Br13 Tc1 Br1 94.30(3) 2_775 .
Br14 Tc1 Tc2 57.62(3) 2_775 .
Br14 Tc1 Tc2 117.20(4) 2_775 2_775
Br14 Tc1 Tc3 57.48(3) 2_775 2_775
Br14 Tc1 Tc3 117.53(3) 2_775 .
Br14 Tc1 Br1 91.44(3) 2_775 .
Br14 Tc1 Br11 90.28(4) 2_775 .
Br14 Tc1 Br12 89.73(4) 2_775 2_775
Br14 Tc1 Br13 174.20(4) 2_775 2_775
S11 Tc1 Tc2 57.55(3) . .
S11 Tc1 Tc3 57.39(3) . .
S11 Tc1 Br1 90.87(3) . .
Tc1 Tc2 Tc1 90.063(19) . 2_775
Tc1 Tc2 Tc3 60.246(16) . .
Tc1 Tc2 Tc3 60.046(16) . 2_775
Tc1 Tc2 Br2 132.65(2) . .
Tc3 Tc2 Tc1 59.926(16) . 2_775
Tc3 Tc2 Tc1 59.885(16) 2_775 2_775
Tc3 Tc2 Tc3 90.026(19) . 2_775
Br2 Tc2 Tc1 137.29(2) . 2_775
Br2 Tc2 Tc3 135.41(2) . 2_775
Br2 Tc2 Tc3 134.48(2) . .
Br11 Tc2 Tc1 57.74(3) . .
Br11 Tc2 Tc1 117.45(3) . 2_775
Br11 Tc2 Tc3 57.55(3) . .
Br11 Tc2 Tc3 117.75(3) . 2_775
Br11 Tc2 Br2 91.06(4) . .
Br11 Tc2 Br12 89.88(4) . .
Br11 Tc2 Br13 175.64(5) . .
Br12 Tc2 Tc1 117.67(4) . .
Br12 Tc2 Tc1 57.32(3) . 2_775
Br12 Tc2 Tc3 117.18(3) . 2_775
Br12 Tc2 Tc3 57.46(3) . .
Br12 Tc2 Br2 94.46(3) . .
Br12 Tc2 Br13 89.63(4) . .
Br13 Tc2 Tc1 58.85(3) . 2_775
Br13 Tc2 Tc1 118.87(3) . .
Br13 Tc2 Tc3 58.83(3) . 2_775
Br13 Tc2 Tc3 118.77(3) . .
Br13 Tc2 Br2 93.29(3) . .
Br14 Tc2 Tc1 117.23(3) 2_775 2_775
Br14 Tc2 Tc1 57.50(3) 2_775 .
Br14 Tc2 Tc3 57.38(3) 2_775 2_775
Br14 Tc2 Tc3 117.70(4) 2_775 .
Br14 Tc2 Br2 91.85(3) 2_775 .
Br14 Tc2 Br11 90.33(4) 2_775 .
Br14 Tc2 Br12 173.68(5) 2_775 .
Br14 Tc2 Br13 89.69(4) 2_775 .
S11 Tc2 Tc1 57.74(3) . .
S11 Tc2 Tc3 57.55(3) . .
S11 Tc2 Br2 91.06(4) . .
S11 Tc2 S12 89.88(4) . .
S11 Tc2 S13 175.64(5) . .
S12 Tc2 Tc1 117.67(4) . .
S12 Tc2 Tc3 57.46(3) . .
S12 Tc2 Br2 94.46(3) . .
S12 Tc2 S13 89.63(4) . .
S13 Tc2 Tc1 118.87(3) . .
S13 Tc2 Tc3 118.77(3) . .
S13 Tc2 Br2 93.29(3) . .
Tc1 Tc3 Tc1 90.036(18) 2_775 .
Tc1 Tc3 Tc2 59.723(17) 2_775 2_775
Tc1 Tc3 Tc2 60.162(15) . 2_775
Tc2 Tc3 Tc1 59.803(16) . .
Tc2 Tc3 Tc1 60.323(17) . 2_775
Tc2 Tc3 Tc2 89.974(19) . 2_775
Br3 Tc3 Tc1 134.41(2) . .
Br3 Tc3 Tc1 135.50(2) . 2_775
Br3 Tc3 Tc2 133.05(2) . .
Br3 Tc3 Tc2 136.97(2) . 2_775
Br11 Tc3 Tc1 57.58(3) . .
Br11 Tc3 Tc1 117.85(4) . 2_775
Br11 Tc3 Tc2 117.72(3) . 2_775
Br11 Tc3 Tc2 57.56(3) . .
Br11 Tc3 Br3 91.11(3) . .
Br11 Tc3 Br13 90.69(4) . 2_775
Br12 Tc3 Tc1 57.54(3) . 2_775
Br12 Tc3 Tc1 117.48(3) . .
Br12 Tc3 Tc2 117.23(4) . 2_775
Br12 Tc3 Tc2 57.72(3) . .
Br12 Tc3 Br3 92.12(3) . .
Br12 Tc3 Br11 90.05(4) . .
Br12 Tc3 Br13 174.35(4) . 2_775
Br13 Tc3 Tc1 58.57(3) 2_775 .
Br13 Tc3 Tc1 117.35(3) 2_775 2_775
Br13 Tc3 Tc2 57.63(3) 2_775 2_775
Br13 Tc3 Tc2 118.33(3) 2_775 .
Br13 Tc3 Br3 93.47(3) 2_775 .
Br14 Tc3 Tc1 117.54(3) . .
Br14 Tc3 Tc1 57.39(3) . 2_775
Br14 Tc3 Tc2 117.68(4) . .
Br14 Tc3 Tc2 57.41(3) . 2_775
Br14 Tc3 Br3 94.79(3) . .
Br14 Tc3 Br11 174.10(4) . .
Br14 Tc3 Br12 89.74(4) . .
Br14 Tc3 Br13 88.95(4) . 2_775
S11 Tc3 Tc1 57.58(3) . .
S11 Tc3 Tc2 57.56(3) . .
S11 Tc3 Br3 91.11(3) . .
S12 Tc3 Tc1 117.48(3) . .
S12 Tc3 Tc2 57.72(3) . .
S12 Tc3 Br3 92.12(3) . .
S12 Tc3 S11 90.05(4) . .
S14 Tc3 Tc1 117.54(3) . .
S14 Tc3 Tc2 117.68(4) . .
S14 Tc3 Br3 94.79(3) . .
S14 Tc3 S11 174.10(4) . .
S14 Tc3 S12 89.74(4) . .
Tc2 Br11 Tc1 64.70(3) . .
Tc2 Br11 Tc3 64.89(3) . .
Tc3 Br11 Tc1 65.03(3) . .
Tc1 Br12 Tc2 65.20(3) 2_775 .
Tc3 Br12 Tc1 65.01(3) . 2_775
Tc3 Br12 Tc2 64.82(3) . .
Tc2 Br13 Tc1 63.63(3) . 2_775
Tc2 Br13 Tc3 63.54(3) . 2_775
Tc3 Br13 Tc1 62.99(3) 2_775 2_775
Tc1 Br14 Tc2 64.88(3) 2_775 2_775
Tc1 Br14 Tc3 65.13(3) 2_775 .
Tc3 Br14 Tc2 65.22(3) . 2_775
Tc2 S11 Tc1 64.70(3) . .
Tc2 S11 Tc3 64.89(3) . .
Tc3 S11 Tc1 65.03(3) . .
Tc1 S12 Tc2 65.20(3) 2_775 .
Tc3 S12 Tc1 65.01(3) . 2_775
Tc3 S12 Tc2 64.82(3) . .
Tc2 S13 Tc1 63.63(3) . 2_775
Tc2 S13 Tc3 63.54(3) . 2_775
Tc3 S13 Tc1 62.99(3) 2_775 2_775
Tc1 S14 Tc2 64.88(3) 2_775 2_775
Tc1 S14 Tc3 65.13(3) 2_775 .
Tc3 S14 Tc2 65.22(3) . 2_775
Tc5 Tc4 Tc5 90.144(18) 2_666 .
Tc5 Tc4 Tc6 59.953(16) 2_666 .
Tc6 Tc4 Tc5 60.133(16) . .
Tc6 Tc4 Tc5 60.183(16) 2_666 2_666
Tc6 Tc4 Tc5 59.990(17) 2_666 .
Tc6 Tc4 Tc6 90.080(18) 2_666 .
Br4 Tc4 Tc5 136.14(2) . .
Br4 Tc4 Tc5 133.70(2) . 2_666
Br4 Tc4 Tc6 135.75(2) . 2_666
Br4 Tc4 Tc6 134.14(2) . .
Br21 Tc4 Tc5 57.21(3) . .
Br21 Tc4 Tc5 117.83(3) . 2_666
Br21 Tc4 Tc6 57.93(3) . .
Br21 Tc4 Tc6 117.18(3) . 2_666
Br21 Tc4 Br4 93.31(3) . .
Br22 Tc4 Tc5 118.10(3) 2_666 .
Br22 Tc4 Tc5 57.53(3) 2_666 2_666
Br22 Tc4 Tc6 58.00(3) 2_666 .
Br22 Tc4 Tc6 117.70(3) 2_666 2_666
Br22 Tc4 Br4 91.21(3) 2_666 .
Br22 Tc4 Br21 90.79(4) 2_666 .
Br22 Tc4 Br23 89.40(4) 2_666 2_666
Br22 Tc4 Br24 174.40(4) 2_666 2_666
Br23 Tc4 Tc5 57.79(3) 2_666 2_666
Br23 Tc4 Tc5 117.90(3) 2_666 .
Br23 Tc4 Tc6 57.93(3) 2_666 2_666
Br23 Tc4 Tc6 117.72(3) 2_666 .
Br23 Tc4 Br4 92.37(3) 2_666 .
Br23 Tc4 Br21 174.31(4) 2_666 .
Br24 Tc4 Tc5 117.74(3) 2_666 2_666
Br24 Tc4 Tc5 57.48(3) 2_666 .
Br24 Tc4 Tc6 117.58(3) 2_666 .
Br24 Tc4 Tc6 57.59(3) 2_666 2_666
Br24 Tc4 Br4 94.39(3) 2_666 .
Br24 Tc4 Br21 89.17(4) 2_666 .
Br24 Tc4 Br23 90.08(4) 2_666 2_666
S21 Tc4 Tc5 57.21(3) . .
S21 Tc4 Tc6 57.93(3) . .
S21 Tc4 Br4 93.31(3) . .
Tc4 Tc5 Tc4 89.857(18) 2_666 .
Tc4 Tc5 Tc6 59.933(15) . .
Tc4 Tc5 Tc6 59.855(16) 2_666 .
Tc6 Tc5 Tc4 59.940(17) 2_666 .
Tc6 Tc5 Tc4 60.033(16) 2_666 2_666
Tc6 Tc5 Tc6 89.936(19) 2_666 .
Br5 Tc5 Tc4 135.54(2) . 2_666
Br5 Tc5 Tc4 134.60(2) . .
Br5 Tc5 Tc6 134.40(2) . 2_666
Br5 Tc5 Tc6 135.66(3) . .
Br21 Tc5 Tc4 58.42(3) . .
Br21 Tc5 Tc4 118.07(3) . 2_666
Br21 Tc5 Tc6 118.35(4) . 2_666
Br21 Tc5 Tc6 58.22(3) . .
Br21 Tc5 Br5 92.21(4) . .
Br21 Tc5 Br23 89.56(4) . .
Br22 Tc5 Tc4 57.55(3) . 2_666
Br22 Tc5 Tc4 117.93(4) . .
Br22 Tc5 Tc6 58.03(3) . 2_666
Br22 Tc5 Tc6 117.39(3) . .
Br22 Tc5 Br5 92.71(4) . .
Br22 Tc5 Br21 175.05(5) . .
Br22 Tc5 Br23 89.58(4) . .
Br22 Tc5 Br24 90.30(4) . 2_666
Br23 Tc5 Tc4 117.81(3) . .
Br23 Tc5 Tc4 58.06(3) . 2_666
Br23 Tc5 Tc6 57.90(3) . .
Br23 Tc5 Tc6 118.07(3) . 2_666
Br23 Tc5 Br5 93.25(3) . .
Br24 Tc5 Tc4 57.74(3) 2_666 .
Br24 Tc5 Tc4 117.65(4) 2_666 2_666
Br24 Tc5 Tc6 117.64(3) 2_666 .
Br24 Tc5 Tc6 57.65(3) 2_666 2_666
Br24 Tc5 Br5 92.10(3) 2_666 .
Br24 Tc5 Br21 90.10(4) 2_666 .
Br24 Tc5 Br23 174.65(5) 2_666 .
S21 Tc5 Tc4 58.42(3) . .
S21 Tc5 Tc6 58.22(3) . .
S21 Tc5 Br5 92.21(4) . .
S21 Tc5 S23 89.56(4) . .
S22 Tc5 Tc4 117.93(4) . .
S22 Tc5 Tc6 117.39(3) . .
S22 Tc5 Br5 92.71(4) . .
S22 Tc5 Br24 90.30(4) . 2_666
S22 Tc5 S21 175.05(5) . .
S22 Tc5 S23 89.58(4) . .
S23 Tc5 Tc4 117.81(3) . .
S23 Tc5 Tc6 57.90(3) . .
S23 Tc5 Br5 93.25(3) . .
Tc4 Tc6 Tc4 89.920(18) 2_666 .
Tc4 Tc6 Tc5 59.963(15) 2_666 .
Tc4 Tc6 Tc5 60.071(17) 2_666 2_666
Tc4 Tc6 Tc5 59.934(16) . .
Tc5 Tc6 Tc4 60.014(16) 2_666 .
Tc5 Tc6 Tc5 90.064(19) 2_666 .
Br6 Tc6 Tc4 133.89(2) . 2_666
Br6 Tc6 Tc4 136.15(2) . .
Br6 Tc6 Tc5 136.54(3) . .
Br6 Tc6 Tc5 133.37(2) . 2_666
Br21 Tc6 Tc4 58.11(3) . .
Br21 Tc6 Tc4 117.14(3) . 2_666
Br21 Tc6 Tc5 57.19(3) . .
Br21 Tc6 Tc5 118.08(3) . 2_666
Br21 Tc6 Br6 94.79(3) . .
Br22 Tc6 Tc4 117.39(4) 2_666 2_666
Br22 Tc6 Tc4 57.34(3) 2_666 .
Br22 Tc6 Tc5 117.25(3) 2_666 .
Br22 Tc6 Tc5 57.36(3) 2_666 2_666
Br22 Tc6 Br6 92.96(3) 2_666 .
Br22 Tc6 Br21 90.49(4) 2_666 .
Br22 Tc6 Br23 174.14(4) 2_666 .
Br23 Tc6 Tc4 117.66(3) . .
Br23 Tc6 Tc4 58.05(3) . 2_666
Br23 Tc6 Tc5 57.74(3) . .
Br23 Tc6 Tc5 118.09(3) . 2_666
Br23 Tc6 Br6 92.90(3) . .
Br23 Tc6 Br21 88.82(4) . .
Br24 Tc6 Tc4 117.54(3) . .
Br24 Tc6 Tc4 57.76(3) . 2_666
Br24 Tc6 Tc5 57.56(3) . 2_666
Br24 Tc6 Tc5 117.69(3) . .
Br24 Tc6 Br6 91.01(3) . .
Br24 Tc6 Br21 174.17(4) . .
Br24 Tc6 Br22 89.82(4) . 2_666
Br24 Tc6 Br23 90.27(4) . .
S21 Tc6 Tc4 58.11(3) . .
S21 Tc6 Tc5 57.19(3) . .
S21 Tc6 Br6 94.79(3) . .
S23 Tc6 Tc4 117.66(3) . .
S23 Tc6 Tc5 57.74(3) . .
S23 Tc6 Br6 92.90(3) . .
S23 Tc6 S21 88.82(4) . .
S24 Tc6 Tc4 117.54(3) . .
S24 Tc6 Tc5 117.69(3) . .
S24 Tc6 Br6 91.01(3) . .
S24 Tc6 S21 174.17(4) . .
S24 Tc6 S23 90.27(4) . .
Tc5 Br21 Tc4 64.37(3) . .
Tc5 Br21 Tc6 64.59(3) . .
Tc6 Br21 Tc4 63.96(3) . .
Tc4 Br22 Tc6 64.66(3) 2_666 2_666
Tc5 Br22 Tc4 64.91(3) . 2_666
Tc5 Br22 Tc6 64.61(3) . 2_666
Tc5 Br23 Tc4 64.15(3) . 2_666
Tc5 Br23 Tc6 64.36(3) . .
Tc6 Br23 Tc4 64.02(3) . 2_666
Tc5 Br24 Tc4 64.78(3) 2_666 2_666
Tc5 Br24 Tc6 64.79(3) 2_666 .
Tc6 Br24 Tc4 64.65(3) . 2_666
Tc5 S21 Tc4 64.37(3) . .
Tc5 S21 Tc6 64.59(3) . .
Tc6 S21 Tc4 63.96(3) . .
Tc4 S22 Tc6 64.66(3) 2_666 2_666
Tc5 S22 Tc4 64.91(3) . 2_666
Tc5 S22 Tc6 64.61(3) . 2_666
Tc5 S23 Tc4 64.15(3) . 2_666
Tc5 S23 Tc6 64.36(3) . .
Tc6 S23 Tc4 64.02(3) . 2_666
Tc5 S24 Tc4 64.78(3) 2_666 2_666
Tc5 S24 Tc6 64.79(3) 2_666 .
Tc6 S24 Tc4 64.65(3) . 2_666
C1 P1 C19 110.4(3) . .
C7 P1 C1 106.9(2) . .
C7 P1 C13 109.9(3) . .
C7 P1 C19 110.7(3) . .
C13 P1 C1 111.3(3) . .
C13 P1 C19 107.7(3) . .
C2 C1 P1 117.6(4) . .
C6 C1 P1 122.8(4) . .
C6 C1 C2 119.6(5) . .
C3 C2 C1 121.1(6) . .
C4 C3 C2 119.8(6) . .
C3 C4 C5 120.2(6) . .
C4 C5 C6 121.1(6) . .
C1 C6 C5 118.3(6) . .
C8 C7 P1 118.4(4) . .
C12 C7 P1 121.9(4) . .
C12 C7 C8 119.6(5) . .
C9 C8 C7 120.4(5) . .
C8 C9 C10 120.0(6) . .
C9 C10 C11 120.4(6) . .
C10 C11 C12 120.7(6) . .
C7 C12 C11 118.9(6) . .
C14 C13 P1 121.5(4) . .
C14 C13 C18 120.0(5) . .
C18 C13 P1 118.5(4) . .
C13 C14 C15 119.6(5) . .
C14 C15 C16 120.1(6) . .
C17 C16 C15 120.5(6) . .
C18 C17 C16 120.0(6) . .
C17 C18 C13 119.7(6) . .
C20 C19 P1 121.0(5) . .
C20 C19 C24 120.8(6) . .
C24 C19 P1 118.1(5) . .
C19 C20 C21 119.2(8) . .
C22 C21 C20 118.5(8) . .
C21 C22 C23 122.8(7) . .
C24 C23 C22 118.2(8) . .
C23 C24 C19 120.4(8) . .
C31 P2 C25 109.7(3) . .
C31 P2 C37 107.0(3) . .
C31 P2 C43 107.9(3) . .
C37 P2 C25 110.9(3) . .
C43 P2 C25 109.0(3) . .
C43 P2 C37 112.3(3) . .
C26 C25 P2 119.2(4) . .
C26 C25 C30 118.7(6) . .
C30 C25 P2 122.1(5) . .
C25 C26 C27 121.0(6) . .
C26 C27 C28 119.3(6) . .
C29 C28 C27 120.5(6) . .
C28 C29 C30 120.2(6) . .
C29 C30 C25 120.3(6) . .
C32 C31 P2 118.6(4) . .
C32 C31 C36 119.4(5) . .
C36 C31 P2 121.6(4) . .
C33 C32 C31 120.8(5) . .
C32 C33 C34 119.4(6) . .
C33 C34 C35 120.8(6) . .
C36 C35 C34 119.5(5) . .
C35 C36 C31 120.0(5) . .
C38 C37 P2 122.2(5) . .
C38 C37 C42 118.6(5) . .
C42 C37 P2 119.1(5) . .
C37 C38 C39 119.9(6) . .
C40 C39 C38 120.6(6) . .
C41 C40 C39 119.8(6) . .
C40 C41 C42 120.3(7) . .
C41 C42 C37 120.7(6) . .
C44 C43 P2 121.4(5) . .
C44 C43 C48 119.1(6) . .
C48 C43 P2 119.4(4) . .
C43 C44 C45 120.0(6) . .
C46 C45 C44 120.3(6) . .
C47 C46 C45 120.2(6) . .
C46 C47 C48 120.6(6) . .
C47 C48 C43 119.8(6) . .
C49 P3 C55 109.5(2) . .
C49 P3 C61 112.0(3) . .
C49 P3 C67 109.3(3) . .
C55 P3 C61 106.7(3) . .
C55 P3 C67 110.0(3) . .
C61 P3 C67 109.3(3) . .
C50 C49 P3 121.1(4) . .
C50 C49 C54 119.3(5) . .
C54 C49 P3 119.6(4) . .
C51 C50 C49 119.8(5) . .
C52 C51 C50 120.7(6) . .
C53 C52 C51 120.0(6) . .
C52 C53 C54 120.6(5) . .
C53 C54 C49 119.5(6) . .
C56 C55 P3 119.7(5) . .
C60 C55 P3 120.9(4) . .
C60 C55 C56 119.4(5) . .
C57 C56 C55 119.7(6) . .
C58 C57 C56 120.3(6) . .
C57 C58 C59 120.3(7) . .
C58 C59 C60 121.2(7) . .
C59 C60 C55 119.1(6) . .
C62 C61 P3 122.1(5) . .
C62 C61 C66 119.4(6) . .
C66 C61 P3 118.3(4) . .
C61 C62 C63 120.0(6) . .
C64 C63 C62 120.2(6) . .
C63 C64 C65 119.9(6) . .
C66 C65 C64 120.0(6) . .
C65 C66 C61 120.4(6) . .
C68 C67 P3 119.3(5) . .
C68 C67 C72 121.5(5) . .
C72 C67 P3 119.0(5) . .
C67 C68 C69 118.0(6) . .
C70 C69 C68 120.9(7) . .
C71 C70 C69 120.6(6) . .
C70 C71 C72 120.7(6) . .
C71 C72 C67 118.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tc1 Tc2 2.5842(6) .
Tc1 Tc2 2.6029(6) 2_775
Tc1 Tc3 2.5927(6) 2_775
Tc1 Tc3 2.5957(5) .
Tc1 Br1 2.5774(7) .
Tc1 Br11 2.4171(13) .
Tc1 Br12 2.4136(13) 2_775
Tc1 Br13 2.4862(12) 2_775
Tc1 Br14 2.4072(13) 2_775
Tc1 S11 2.4171(13) .
Tc2 Tc3 2.5881(6) .
Tc2 Tc3 2.5976(6) 2_775
Tc2 Br2 2.5842(7) .
Tc2 Br11 2.4120(14) .
Tc2 Br12 2.4178(11) .
Tc2 Br13 2.4507(12) .
Tc2 Br14 2.4103(11) 2_775
Tc2 S11 2.4120(14) .
Tc2 S12 2.4178(11) .
Tc2 S13 2.4507(12) .
Tc3 Br3 2.5686(7) .
Tc3 Br11 2.4119(12) .
Tc3 Br12 2.4109(13) .
Tc3 Br13 2.4828(12) 2_775
Tc3 Br14 2.4095(12) .
Tc3 S11 2.4119(12) .
Tc3 S12 2.4109(13) .
Tc3 S14 2.4095(12) .
Tc4 Tc5 2.5917(6) 2_666
Tc4 Tc5 2.5922(6) .
Tc4 Tc6 2.5922(5) .
Tc4 Tc6 2.5888(6) 2_666
Tc4 Br4 2.5647(6) .
Tc4 Br21 2.4495(14) .
Tc4 Br22 2.4149(13) 2_666
Tc4 Br23 2.4437(13) 2_666
Tc4 Br24 2.4230(12) 2_666
Tc4 S21 2.4495(14) .
Tc5 Tc6 2.5974(6) .
Tc5 Tc6 2.5901(6) 2_666
Tc5 Br5 2.5711(7) .
Tc5 Br21 2.4170(12) .
Tc5 Br22 2.4143(13) .
Tc5 Br23 2.4365(11) .
Tc5 Br24 2.4160(12) 2_666
Tc5 S21 2.4170(12) .
Tc5 S22 2.4143(13) .
Tc5 S23 2.4365(11) .
Tc6 Br6 2.5726(7) .
Tc6 Br21 2.4446(11) .
Tc6 Br22 2.4325(13) 2_666
Tc6 Br23 2.4406(12) .
Tc6 Br24 2.4183(12) .
Tc6 S21 2.4446(11) .
Tc6 S23 2.4406(12) .
Tc6 S24 2.4183(12) .
P1 C1 1.796(5) .
P1 C7 1.791(6) .
P1 C13 1.795(6) .
P1 C19 1.799(6) .
C1 C2 1.383(8) .
C1 C6 1.375(7) .
C2 C3 1.372(7) .
C3 C4 1.357(9) .
C4 C5 1.361(9) .
C5 C6 1.406(8) .
C7 C8 1.410(7) .
C7 C12 1.382(7) .
C8 C9 1.367(8) .
C9 C10 1.373(8) .
C10 C11 1.377(8) .
C11 C12 1.398(8) .
C13 C14 1.377(7) .
C13 C18 1.402(7) .
C14 C15 1.379(8) .
C15 C16 1.382(8) .
C16 C17 1.371(8) .
C17 C18 1.371(8) .
C19 C20 1.365(9) .
C19 C24 1.407(9) .
C20 C21 1.415(9) .
C21 C22 1.371(12) .
C22 C23 1.387(12) .
C23 C24 1.366(9) .
P2 C25 1.804(6) .
P2 C31 1.785(6) .
P2 C37 1.803(5) .
P2 C43 1.793(6) .
C25 C26 1.378(8) .
C25 C30 1.398(8) .
C26 C27 1.385(8) .
C27 C28 1.387(8) .
C28 C29 1.363(9) .
C29 C30 1.382(9) .
C31 C32 1.385(7) .
C31 C36 1.395(7) .
C32 C33 1.377(8) .
C33 C34 1.377(8) .
C34 C35 1.391(8) .
C35 C36 1.380(8) .
C37 C38 1.378(8) .
C37 C42 1.383(8) .
C38 C39 1.384(7) .
C39 C40 1.364(9) .
C40 C41 1.358(9) .
C41 C42 1.374(8) .
C43 C44 1.386(7) .
C43 C48 1.401(8) .
C44 C45 1.387(8) .
C45 C46 1.373(8) .
C46 C47 1.371(8) .
C47 C48 1.377(8) .
P3 C49 1.795(6) .
P3 C55 1.799(6) .
P3 C61 1.802(6) .
P3 C67 1.810(5) .
C49 C50 1.390(7) .
C49 C54 1.402(7) .
C50 C51 1.379(8) .
C51 C52 1.373(7) .
C52 C53 1.371(8) .
C53 C54 1.382(8) .
C55 C56 1.387(7) .
C55 C60 1.380(8) .
C56 C57 1.380(8) .
C57 C58 1.345(9) .
C58 C59 1.363(9) .
C59 C60 1.369(9) .
C61 C62 1.360(7) .
C61 C66 1.391(7) .
C62 C63 1.404(8) .
C63 C64 1.359(9) .
C64 C65 1.380(9) .
C65 C66 1.375(8) .
C67 C68 1.382(8) .
C67 C72 1.397(8) .
C68 C69 1.402(7) .
C69 C70 1.366(9) .
C70 C71 1.363(10) .
C71 C72 1.396(7) .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-11-16T01:10:56+02:00
;
 Replaced the '^A\/Y' character sequence with the backslash character ('\')
 in the '_diffrn_measurement_method' data value.
;
