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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_PPh4[Tc6S7Br7]
_database_code_depnum_ccdc_archive 'CCDC 1940429'
loop_
_audit_author_name
_audit_author_address
'Takashi Yoshimura'
;Osaka University
Japan
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8962(4)
_cell_length_b                   15.1967(4)
_cell_length_c                   19.6412(7)
_cell_angle_alpha                92.4670(10)
_cell_angle_beta                 108.9090(10)
_cell_angle_gamma                100.7220(10)
_cell_volume                     3831.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28192
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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       'Â\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12022
_reflns_number_total             17274
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.030
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_
_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
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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_(PPh4)2[Tc6S6Br8]
_database_code_depnum_ccdc_archive 'CCDC 1940430'
loop_
_audit_author_name
_audit_author_address
'Takashi Yoshimura'
;Osaka University
Japan
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br8 S6 Tc6, 2(C24 H20 P), C H4 O'
_chemical_formula_sum            'C49 H44 Br8 O P2 S6 Tc6'
_chemical_formula_weight         2135.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc -1.4390 0.7593 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.161(3)
_cell_length_b                   21.436(6)
_cell_length_c                   14.254(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.548(14)
_cell_angle_gamma                90
_cell_volume                     3098.7(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17735
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.748
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.3520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_unetI/netI     0.1242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7057
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         3.017
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'Â\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4367
_reflns_number_total             7057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.119
_refine_diff_density_min         -2.329
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      0.901
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Shared sites
{Br12, S12}
{S13, Br13}
{Br11, S11}
{Br14, S14}
3. Restrained distances
 C25-O1
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Br12) = Uanis(S12)
Uanis(S13) = Uanis(Br13)
Uanis(Br11) = Uanis(S11)
Uanis(Br14) = Uanis(S14)
5. Others
 1*[Sof(S12)+Sof(Br12)]+1*[Sof(S13)+Sof(Br13)]+1*[Sof(S11)+Sof(Br11)]+1*
 [Sof(S14)+Sof(Br14)]=1 with esd of 0.0001
 Sof(S12)=1-FVAR(1)
 Sof(Br12)=FVAR(1)
 Sof(S13)=1-FVAR(2)
 Sof(Br13)=FVAR(2)
 Sof(S11)=1-FVAR(3)
 Sof(Br11)=FVAR(3)
 Sof(S14)=1-FVAR(4)
 Sof(Br14)=FVAR(4)
 Fixed Sof: O1(0.5) H1(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
6.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)
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tc1 Tc 0.65153(6) 0.04689(3) 0.01210(4) 0.01825(15) Uani 1 1 d . . . . .
Tc2 Tc 0.44359(6) 0.03677(3) 0.10651(4) 0.01850(16) Uani 1 1 d . . . . .
Tc3 Tc 0.42113(6) 0.06202(3) -0.07236(4) 0.01834(15) Uani 1 1 d . . . . .
Br1 Br 0.85854(7) 0.11424(4) 0.02890(6) 0.0274(2) Uani 1 1 d . . . . .
Br2 Br 0.36837(8) 0.08586(4) 0.25541(6) 0.0298(2) Uani 1 1 d . . . . .
Br3 Br 0.31297(7) 0.14741(4) -0.17232(6) 0.0279(2) Uani 1 1 d . . . . .
S11 S 0.51458(18) 0.13275(9) 0.04133(13) 0.0225(5) Uani 0.988(3) 1 d . . P A 1
S12 S 0.66601(14) 0.02005(7) 0.18161(11) 0.0289(4) Uani 0.742(3) 1 d . . P A 1
S13 S 0.37709(15) -0.06732(7) 0.15700(12) 0.0276(4) Uani 0.811(3) 1 d . . P A 1
S14 S 0.21741(11) 0.05140(5) 0.02170(8) 0.0272(3) Uani 0.459(3) 1 d . . P A 1
Br11 Br 0.51458(18) 0.13275(9) 0.04133(13) 0.0225(5) Uani 0.012(3) 1 d . . P A
2
Br12 Br 0.66601(14) 0.02005(7) 0.18161(11) 0.0289(4) Uani 0.258(3) 1 d . . P A
2
Br13 Br 0.37709(15) -0.06732(7) 0.15700(12) 0.0276(4) Uani 0.189(3) 1 d . . P A
2
Br14 Br 0.21741(11) 0.05140(5) 0.02170(8) 0.0272(3) Uani 0.541(3) 1 d . . P A 2
P1 P 0.45622(19) 0.32060(10) 0.15675(14) 0.0222(5) Uani 1 1 d . . . . .
C1 C 0.5394(7) 0.2677(4) 0.2372(5) 0.0235(18) Uani 1 1 d . . . . .
C2 C 0.6432(7) 0.2312(3) 0.2106(6) 0.0256(18) Uani 1 1 d . . . . .
H2 H 0.673843 0.236339 0.150991 0.031 Uiso 1 1 calc R . . . .
C3 C 0.7019(8) 0.1877(4) 0.2699(6) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.769832 0.162741 0.250170 0.042 Uiso 1 1 calc R . . . .
C4 C 0.6585(9) 0.1813(4) 0.3598(7) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.699803 0.152903 0.401230 0.053 Uiso 1 1 calc R . . . .
C5 C 0.5547(9) 0.2166(4) 0.3885(6) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.526395 0.211798 0.448906 0.047 Uiso 1 1 calc R . . . .
C6 C 0.4925(8) 0.2593(4) 0.3271(6) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.420516 0.282109 0.345356 0.040 Uiso 1 1 calc R . . . .
C7 C 0.2867(7) 0.2960(4) 0.1456(5) 0.0237(18) Uani 1 1 d . . . . .
C8 C 0.2591(7) 0.2335(4) 0.1339(5) 0.0249(18) Uani 1 1 d . . . . .
H8 H 0.327101 0.204789 0.129421 0.030 Uiso 1 1 calc R . . . .
C9 C 0.1297(8) 0.2138(4) 0.1287(6) 0.032(2) Uani 1 1 d . . . . .
H9 H 0.111454 0.171597 0.120362 0.038 Uiso 1 1 calc R . . . .
C10 C 0.0268(8) 0.2549(4) 0.1357(6) 0.035(2) Uani 1 1 d . . . . .
H10 H -0.059875 0.240824 0.132130 0.042 Uiso 1 1 calc R . . . .
C11 C 0.0543(8) 0.3168(4) 0.1479(6) 0.035(2) Uani 1 1 d . . . . .
H11 H -0.013977 0.345092 0.154232 0.041 Uiso 1 1 calc R . . . .
C12 C 0.1839(7) 0.3376(4) 0.1510(5) 0.0254(18) Uani 1 1 d . . . . .
H12 H 0.201604 0.380021 0.156852 0.030 Uiso 1 1 calc R . . . .
C13 C 0.4643(7) 0.4011(3) 0.1935(6) 0.0243(18) Uani 1 1 d . . . . .
C14 C 0.4914(7) 0.4190(4) 0.2877(6) 0.0295(19) Uani 1 1 d . . . . .
H14 H 0.508466 0.389051 0.334009 0.035 Uiso 1 1 calc R . . . .
C15 C 0.4923(8) 0.4812(4) 0.3104(6) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.508096 0.493115 0.372812 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4703(8) 0.5261(4) 0.2427(7) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.473028 0.568044 0.259186 0.052 Uiso 1 1 calc R . . . .
C17 C 0.4439(10) 0.5089(4) 0.1493(7) 0.050(3) Uani 1 1 d . . . . .
H17 H 0.427065 0.539159 0.103386 0.060 Uiso 1 1 calc R . . . .
C18 C 0.4428(9) 0.4473(4) 0.1256(6) 0.041(2) Uani 1 1 d . . . . .
H18 H 0.427534 0.435962 0.062932 0.049 Uiso 1 1 calc R . . . .
C19 C 0.5342(7) 0.3164(3) 0.0475(5) 0.0204(17) Uani 1 1 d . . . . .
C20 C 0.6584(8) 0.3438(4) 0.0431(6) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.696728 0.365447 0.094302 0.040 Uiso 1 1 calc R . . . .
C21 C 0.7227(8) 0.3380(4) -0.0384(6) 0.035(2) Uani 1 1 d . . . . .
H21 H 0.806541 0.354968 -0.041593 0.042 Uiso 1 1 calc R . . . .
C22 C 0.6654(8) 0.3075(4) -0.1151(6) 0.030(2) Uani 1 1 d . . . . .
H22 H 0.709804 0.305005 -0.170125 0.036 Uiso 1 1 calc R . . . .
C23 C 0.5425(7) 0.2805(4) -0.1113(5) 0.0282(19) Uani 1 1 d . . . . .
H23 H 0.504599 0.259301 -0.163115 0.034 Uiso 1 1 calc R . . . .
C24 C 0.4761(7) 0.2854(3) -0.0294(5) 0.0245(18) Uani 1 1 d . . . . .
H24 H 0.392744 0.267917 -0.026322 0.029 Uiso 1 1 calc R . . . .
O1 O 0.585(2) -0.0016(11) 0.4649(18) 0.138(8) Uiso 0.5 1 d D . P B -1
H1 H 0.659532 0.004524 0.447921 0.208 Uiso 0.5 1 calc GR . P B -1
C25 C 0.539(3) 0.0538(11) 0.5123(18) 0.094(9) Uiso 0.5 1 d D . P B -1
H25A H 0.507085 0.083724 0.466362 0.141 Uiso 0.5 1 calc GR . P B -1
H25B H 0.610845 0.071596 0.550393 0.141 Uiso 0.5 1 calc GR . P B -1
H25C H 0.469398 0.042508 0.551502 0.141 Uiso 0.5 1 calc GR . P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tc1 Tc2 2.5835(10) . ?
Tc1 Tc2 2.6090(10) 3_655 ?
Tc1 Tc3 2.5859(11) . ?
Tc1 Tc3 2.6099(11) 3_655 ?
Tc1 Br1 2.5502(11) . ?
Tc1 S11 2.360(2) . ?
Tc1 S12 2.4793(18) . ?
Tc1 S13 2.4494(19) 3_655 ?
Tc1 S14 2.5542(14) 3_655 ?
Tc1 Br11 2.360(2) . ?
Tc1 Br12 2.4793(18) . ?
Tc2 Tc3 2.6027(12) . ?
Tc2 Tc3 2.5873(10) 3_655 ?
Tc2 Br2 2.5292(11) . ?
Tc2 S11 2.387(2) . ?
Tc2 S12 2.4663(17) . ?
Tc2 S13 2.4522(18) . ?
Tc2 S14 2.5491(14) . ?
Tc2 Br11 2.387(2) . ?
Tc2 Br12 2.4663(17) . ?
Tc2 Br13 2.4522(18) . ?
Tc2 Br14 2.5491(14) . ?
Tc3 Br3 2.5288(11) . ?
Tc3 S11 2.374(2) . ?
Tc3 S12 2.4765(17) 3_655 ?
Tc3 S13 2.4451(18) 3_655 ?
Tc3 S14 2.5452(13) . ?
Tc3 Br11 2.374(2) . ?
Tc3 Br14 2.5452(13) . ?
P1 C1 1.788(8) . ?
P1 C7 1.799(8) . ?
P1 C13 1.805(8) . ?
P1 C19 1.792(7) . ?
C1 C2 1.385(10) . ?
C1 C6 1.406(10) . ?
C2 C3 1.370(10) . ?
C3 C4 1.388(12) . ?
C4 C5 1.380(12) . ?
C5 C6 1.392(11) . ?
C7 C8 1.378(10) . ?
C7 C12 1.378(10) . ?
C8 C9 1.378(10) . ?
C9 C10 1.376(11) . ?
C10 C11 1.363(11) . ?
C11 C12 1.389(10) . ?
C13 C14 1.407(11) . ?
C13 C18 1.392(11) . ?
C14 C15 1.371(11) . ?
C15 C16 1.372(12) . ?
C16 C17 1.392(13) . ?
C17 C18 1.361(11) . ?
C19 C20 1.397(10) . ?
C19 C24 1.383(10) . ?
C20 C21 1.373(10) . ?
C21 C22 1.372(11) . ?
C22 C23 1.381(10) . ?
C23 C24 1.388(9) . ?
O1 C25 1.457(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Tc2 Tc1 Tc2 89.87(3) . 3_655 ?
Tc2 Tc1 Tc3 60.46(3) . . ?
Tc2 Tc1 Tc3 59.83(3) 3_655 3_655 ?
Tc2 Tc1 Tc3 59.76(2) . 3_655 ?
Tc3 Tc1 Tc2 59.74(3) . 3_655 ?
Tc3 Tc1 Tc3 89.94(3) . 3_655 ?
Br1 Tc1 Tc2 136.08(3) . 3_655 ?
Br1 Tc1 Tc2 134.03(4) . . ?
Br1 Tc1 Tc3 136.38(4) . 3_655 ?
Br1 Tc1 Tc3 133.67(4) . . ?
Br1 Tc1 S14 92.75(4) . 3_655 ?
S11 Tc1 Tc2 116.85(6) . 3_655 ?
S11 Tc1 Tc2 57.54(5) . . ?
S11 Tc1 Tc3 57.15(5) . . ?
S11 Tc1 Tc3 117.23(5) . 3_655 ?
S11 Tc1 Br1 91.95(6) . . ?
S11 Tc1 S12 90.51(6) . . ?
S11 Tc1 S13 89.94(6) . 3_655 ?
S11 Tc1 S14 175.30(6) . 3_655 ?
S12 Tc1 Tc2 58.26(4) . . ?
S12 Tc1 Tc2 117.99(5) . 3_655 ?
S12 Tc1 Tc3 118.70(4) . . ?
S12 Tc1 Tc3 58.17(4) . 3_655 ?
S12 Tc1 Br1 92.35(4) . . ?
S12 Tc1 S14 89.55(5) . 3_655 ?
S13 Tc1 Tc2 57.90(4) 3_655 3_655 ?
S13 Tc1 Tc2 118.46(5) 3_655 . ?
S13 Tc1 Tc3 117.71(5) 3_655 3_655 ?
S13 Tc1 Tc3 58.03(4) 3_655 . ?
S13 Tc1 Br1 92.19(5) 3_655 . ?
S13 Tc1 S12 175.42(6) 3_655 . ?
S13 Tc1 S14 89.62(5) 3_655 3_655 ?
S14 Tc1 Tc2 59.16(4) 3_655 3_655 ?
S14 Tc1 Tc2 118.80(4) 3_655 . ?
S14 Tc1 Tc3 118.90(4) 3_655 . ?
S14 Tc1 Tc3 59.04(4) 3_655 3_655 ?
Br11 Tc1 Tc2 57.54(5) . . ?
Br11 Tc1 Tc3 57.15(5) . . ?
Br11 Tc1 Br1 91.95(6) . . ?
Br11 Tc1 S14 175.30(6) . 3_655 ?
Br11 Tc1 Br12 90.51(6) . . ?
Br12 Tc1 Tc2 58.26(4) . . ?
Br12 Tc1 Tc3 118.70(4) . . ?
Br12 Tc1 Br1 92.35(4) . . ?
Br12 Tc1 S14 89.55(5) . 3_655 ?
Tc1 Tc2 Tc1 90.13(3) . 3_655 ?
Tc1 Tc2 Tc3 60.63(3) . 3_655 ?
Tc1 Tc2 Tc3 59.81(3) . . ?
Tc3 Tc2 Tc1 60.10(3) . 3_655 ?
Tc3 Tc2 Tc1 59.69(3) 3_655 3_655 ?
Tc3 Tc2 Tc3 90.07(3) 3_655 . ?
Br2 Tc2 Tc1 135.29(4) . 3_655 ?
Br2 Tc2 Tc1 134.55(4) . . ?
Br2 Tc2 Tc3 136.29(4) . . ?
Br2 Tc2 Tc3 133.64(4) . 3_655 ?
Br2 Tc2 S14 92.09(4) . . ?
Br2 Tc2 Br14 92.09(4) . . ?
S11 Tc2 Tc1 56.52(5) . . ?
S11 Tc2 Tc1 116.67(6) . 3_655 ?
S11 Tc2 Tc3 117.08(5) . 3_655 ?
S11 Tc2 Tc3 56.62(5) . . ?
S11 Tc2 Br2 94.73(5) . . ?
S11 Tc2 S12 90.19(6) . . ?
S11 Tc2 S13 173.59(6) . . ?
S11 Tc2 S14 89.70(6) . . ?
S12 Tc2 Tc1 58.75(4) . . ?
S12 Tc2 Tc1 118.30(4) . 3_655 ?
S12 Tc2 Tc3 58.63(4) . 3_655 ?
S12 Tc2 Tc3 118.55(4) . . ?
S12 Tc2 Br2 90.72(5) . . ?
S12 Tc2 S14 177.19(5) . . ?
S13 Tc2 Tc1 57.79(5) . 3_655 ?
S13 Tc2 Tc1 118.58(5) . . ?
S13 Tc2 Tc3 57.98(4) . 3_655 ?
S13 Tc2 Tc3 117.88(5) . . ?
S13 Tc2 Br2 91.67(5) . . ?
S13 Tc2 S12 90.12(6) . . ?
S13 Tc2 S14 89.68(5) . . ?
S14 Tc2 Tc1 59.35(3) . 3_655 ?
S14 Tc2 Tc1 119.02(4) . . ?
S14 Tc2 Tc3 119.04(4) . 3_655 ?
S14 Tc2 Tc3 59.20(3) . . ?
Br11 Tc2 Tc1 56.52(5) . . ?
Br11 Tc2 Tc3 56.62(5) . . ?
Br11 Tc2 Br2 94.73(5) . . ?
Br11 Tc2 Br12 90.19(6) . . ?
Br11 Tc2 Br13 173.59(6) . . ?
Br11 Tc2 Br14 89.70(6) . . ?
Br12 Tc2 Tc1 58.75(4) . . ?
Br12 Tc2 Tc3 118.55(4) . . ?
Br12 Tc2 Br2 90.72(5) . . ?
Br12 Tc2 Br14 177.19(5) . . ?
Br13 Tc2 Tc1 118.58(5) . . ?
Br13 Tc2 Tc3 117.88(5) . . ?
Br13 Tc2 Br2 91.67(5) . . ?
Br13 Tc2 Br12 90.12(6) . . ?
Br13 Tc2 Br14 89.68(5) . . ?
Br14 Tc2 Tc1 119.02(4) . . ?
Br14 Tc2 Tc3 59.20(3) . . ?
Tc1 Tc3 Tc1 90.06(3) . 3_655 ?
Tc1 Tc3 Tc2 60.57(3) . 3_655 ?
Tc1 Tc3 Tc2 59.72(3) . . ?
Tc2 Tc3 Tc1 60.07(2) . 3_655 ?
Tc2 Tc3 Tc1 59.61(3) 3_655 3_655 ?
Tc2 Tc3 Tc2 89.93(3) 3_655 . ?
Br3 Tc3 Tc1 134.63(3) . . ?
Br3 Tc3 Tc1 135.32(4) . 3_655 ?
Br3 Tc3 Tc2 135.33(3) . . ?
Br3 Tc3 Tc2 134.74(4) . 3_655 ?
Br3 Tc3 S14 91.28(4) . . ?
Br3 Tc3 Br14 91.28(4) . . ?
S11 Tc3 Tc1 117.12(6) . 3_655 ?
S11 Tc3 Tc1 56.63(5) . . ?
S11 Tc3 Tc2 57.11(5) . . ?
S11 Tc3 Tc2 117.15(6) . 3_655 ?
S11 Tc3 Br3 93.66(6) . . ?
S11 Tc3 S12 174.39(7) . 3_655 ?
S11 Tc3 S13 89.71(6) . 3_655 ?
S11 Tc3 S14 90.09(6) . . ?
S12 Tc3 Tc1 118.81(5) 3_655 . ?
S12 Tc3 Tc1 58.27(4) 3_655 3_655 ?
S12 Tc3 Tc2 58.25(4) 3_655 3_655 ?
S12 Tc3 Tc2 118.33(5) 3_655 . ?
S12 Tc3 Br3 91.94(5) 3_655 . ?
S12 Tc3 S14 89.82(5) 3_655 . ?
S13 Tc3 Tc1 58.19(5) 3_655 . ?
S13 Tc3 Tc1 117.83(4) 3_655 3_655 ?
S13 Tc3 Tc2 58.25(4) 3_655 3_655 ?
S13 Tc3 Tc2 117.88(5) 3_655 . ?
S13 Tc3 Br3 92.11(5) 3_655 . ?
S13 Tc3 S12 90.05(5) 3_655 3_655 ?
S13 Tc3 S14 176.61(5) 3_655 . ?
S14 Tc3 Tc1 59.39(3) . 3_655 ?
S14 Tc3 Tc1 119.07(4) . . ?
S14 Tc3 Tc2 119.00(4) . 3_655 ?
S14 Tc3 Tc2 59.35(4) . . ?
Br11 Tc3 Tc1 56.63(5) . . ?
Br11 Tc3 Tc2 57.11(5) . . ?
Br11 Tc3 Br3 93.66(6) . . ?
Br11 Tc3 Br14 90.09(6) . . ?
Br14 Tc3 Tc1 119.07(4) . . ?
Br14 Tc3 Tc2 59.35(4) . . ?
Tc1 S11 Tc2 65.94(6) . . ?
Tc1 S11 Tc3 66.22(6) . . ?
Tc3 S11 Tc2 66.27(6) . . ?
Tc2 S12 Tc1 62.98(4) . . ?
Tc2 S12 Tc3 63.13(4) . 3_655 ?
Tc3 S12 Tc1 63.56(5) 3_655 . ?
Tc1 S13 Tc2 64.32(5) 3_655 . ?
Tc3 S13 Tc1 63.78(5) 3_655 3_655 ?
Tc3 S13 Tc2 63.78(4) 3_655 . ?
Tc2 S14 Tc1 61.49(3) . 3_655 ?
Tc3 S14 Tc1 61.57(3) . 3_655 ?
Tc3 S14 Tc2 61.45(4) . . ?
Tc1 Br11 Tc2 65.94(6) . . ?
Tc1 Br11 Tc3 66.22(6) . . ?
Tc3 Br11 Tc2 66.27(6) . . ?
Tc2 Br12 Tc1 62.98(4) . . ?
Tc2 Br12 Tc3 63.13(4) . 3_655 ?
Tc3 Br12 Tc1 63.56(5) 3_655 . ?
Tc1 Br13 Tc2 64.32(5) 3_655 . ?
Tc3 Br13 Tc1 63.78(5) 3_655 3_655 ?
Tc3 Br13 Tc2 63.78(4) 3_655 . ?
Tc2 Br14 Tc1 61.49(3) . 3_655 ?
Tc3 Br14 Tc1 61.57(3) . 3_655 ?
Tc3 Br14 Tc2 61.45(4) . . ?
C1 P1 C7 106.5(3) . . ?
C1 P1 C13 114.2(4) . . ?
C1 P1 C19 108.0(3) . . ?
C7 P1 C13 109.4(3) . . ?
C19 P1 C7 112.4(4) . . ?
C19 P1 C13 106.6(3) . . ?
C2 C1 P1 121.4(6) . . ?
C2 C1 C6 118.9(8) . . ?
C6 C1 P1 119.5(6) . . ?
C3 C2 C1 121.7(8) . . ?
C2 C3 C4 119.0(8) . . ?
C5 C4 C3 120.8(8) . . ?
C4 C5 C6 120.0(8) . . ?
C5 C6 C1 119.4(8) . . ?
C8 C7 P1 118.8(6) . . ?
C12 C7 P1 122.0(6) . . ?
C12 C7 C8 119.1(7) . . ?
C9 C8 C7 119.4(7) . . ?
C10 C9 C8 121.8(8) . . ?
C11 C10 C9 118.8(8) . . ?
C10 C11 C12 120.1(8) . . ?
C7 C12 C11 120.7(8) . . ?
C14 C13 P1 122.7(6) . . ?
C18 C13 P1 118.5(7) . . ?
C18 C13 C14 118.8(7) . . ?
C15 C14 C13 119.2(8) . . ?
C14 C15 C16 121.1(9) . . ?
C15 C16 C17 120.1(8) . . ?
C18 C17 C16 119.5(9) . . ?
C17 C18 C13 121.2(9) . . ?
C20 C19 P1 117.8(6) . . ?
C24 C19 P1 121.6(6) . . ?
C24 C19 C20 120.6(7) . . ?
C21 C20 C19 118.6(8) . . ?
C22 C21 C20 121.1(8) . . ?
C21 C22 C23 120.6(8) . . ?
C22 C23 C24 119.3(8) . . ?
C19 C24 C23 119.8(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PPh4[Tc6S7Cl7]
_database_code_depnum_ccdc_archive 'CCDC 1940431'
loop_
_audit_author_name
_audit_author_address
'Takashi Yoshimura'
;Osaka University
Japan
;
_audit_update_record             
;
2019-07-15 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl3.5 S3.5 Tc3), 3(C24 H20 P), C2 H3 N'
_chemical_formula_sum            'C74 H63 Cl7 N P3 S7 Tc6'
_chemical_formula_weight         2125.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
Tc Tc -1.4390 0.7593 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4941(2)
_cell_length_b                   13.6855(3)
_cell_length_c                   24.1157(5)
_cell_angle_alpha                77.2560(10)
_cell_angle_beta                 78.5140(10)
_cell_angle_gamma                77.6280(10)
_cell_volume                     3878.28(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28339
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38854
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'Â\/Yw scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14538
_reflns_number_total             17602
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.921
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         17602
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.204
_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)+6.5471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cl24, S24}
{Cl23, S23}
{Cl22, S22}
{Cl21, S21}
{Cl11, S11}
{Cl12, S12}
{Cl13, S13}
{Cl14, S14}
3. Uiso/Uaniso restraints and constraints
Uanis(Cl24) = Uanis(S24)
Uanis(Cl23) = Uanis(S23)
Uanis(Cl22) = Uanis(S22)
Uanis(Cl21) = Uanis(S21)
Uanis(Cl11) = Uanis(S11)
Uanis(Cl12) = Uanis(S12)
Uanis(Cl13) = Uanis(S13)
Uanis(Cl14) = Uanis(S14)
4. Others
 1*[Sof(Cl24)+Sof(S24)]+1*[Sof(Cl23)+Sof(S23)]+1*[Sof(Cl22)+Sof(S22)]+1*
 [Sof(Cl21)+Sof(S21)]=0.5 with esd of 0.0001
 1*[Sof(Cl11)+Sof(S11)]+1*[Sof(Cl12)+Sof(S12)]+1*[Sof(Cl13)+Sof(S13)]+1*
 [Sof(Cl14)+Sof(S14)]=0.5 with esd of 0.0001
 Sof(S24)=1-FVAR(1)
 Sof(Cl24)=FVAR(1)
 Sof(S23)=1-FVAR(2)
 Sof(Cl23)=FVAR(2)
 Sof(S22)=1-FVAR(3)
 Sof(Cl22)=FVAR(3)
 Sof(S21)=1-FVAR(4)
 Sof(Cl21)=FVAR(4)
 Sof(S11)=1-FVAR(5)
 Sof(Cl11)=FVAR(5)
 Sof(S12)=1-FVAR(6)
 Sof(Cl12)=FVAR(6)
 Sof(S13)=1-FVAR(7)
 Sof(Cl13)=FVAR(7)
 Sof(S14)=1-FVAR(8)
 Sof(Cl14)=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)
5.b Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tc1 Tc 0.85804(2) 0.00957(2) 0.48800(2) 0.01619(6) Uani 1 1 d . . . . .
Tc2 Tc 0.99548(2) -0.12724(2) 0.54391(2) 0.01603(6) Uani 1 1 d . . . . .
Tc3 Tc 0.94675(2) 0.05685(2) 0.56428(2) 0.01645(6) Uani 1 1 d . . . . .
Cl1 Cl 0.67080(7) 0.02603(7) 0.47072(4) 0.02684(19) Uani 1 1 d . . . . .
Cl2 Cl 0.99477(7) -0.29807(6) 0.59929(4) 0.02482(18) Uani 1 1 d . . . . .
Cl3 Cl 0.87502(8) 0.13435(7) 0.64839(4) 0.0299(2) Uani 1 1 d . . . . .
Cl11 Cl 0.81571(7) -0.05523(6) 0.58927(3) 0.02021(17) Uani 0.266(3) 1 d . . P A
1
Cl12 Cl 0.91256(7) -0.16161(6) 0.46979(4) 0.02121(17) Uani 0.168(3) 1 d . . P A
1
Cl13 Cl 0.92228(7) 0.07324(6) 0.38946(4) 0.02085(17) Uani 0.053(3) 1 d . . P A
1
Cl14 Cl 0.82432(7) 0.17750(6) 0.50754(4) 0.02041(17) Uani 0.013(3) 1 d . . P A
1
S11 S 0.81571(7) -0.05523(6) 0.58927(3) 0.02021(17) Uani 0.734(3) 1 d . . P A 2
S12 S 0.91256(7) -0.16161(6) 0.46979(4) 0.02121(17) Uani 0.832(3) 1 d . . P A 2
S13 S 0.92228(7) 0.07324(6) 0.38946(4) 0.02085(17) Uani 0.947(3) 1 d . . P A 2
S14 S 0.82432(7) 0.17750(6) 0.50754(4) 0.02041(17) Uani 0.987(3) 1 d . . P A 2
Tc4 Tc 0.86085(2) -0.01403(2) 0.03886(2) 0.01878(6) Uani 1 1 d . . . . .
Tc5 Tc 0.94240(2) 0.05616(2) -0.06614(2) 0.01932(6) Uani 1 1 d . . . . .
Tc6 Tc 0.98058(2) 0.12692(2) 0.01745(2) 0.01869(6) Uani 1 1 d . . . . .
Cl4 Cl 0.67489(8) -0.03220(7) 0.08911(4) 0.0310(2) Uani 1 1 d . . . . .
Cl5 Cl 0.86640(9) 0.13388(7) -0.15312(4) 0.0365(2) Uani 1 1 d . . . . .
Cl6 Cl 0.95807(8) 0.29514(6) 0.03911(4) 0.0302(2) Uani 1 1 d . . . . .
Cl21 Cl 0.80147(8) 0.15477(7) -0.00913(4) 0.02588(19) Uani 0.041(3) 1 d . . P B
1
Cl22 Cl 0.83617(8) -0.07906(7) -0.04125(4) 0.02410(19) Uani 0.153(3) 1 d . . P
B 1
Cl23 Cl 0.94278(7) -0.18150(6) 0.08124(4) 0.02232(18) Uani 0.188(3) 1 d . . P B
1
Cl24 Cl 0.90691(8) 0.05138(7) 0.11339(4) 0.02584(19) Uani 0.118(3) 1 d . . P B
1
S21 S 0.80147(8) 0.15477(7) -0.00913(4) 0.02588(19) Uani 0.959(3) 1 d . . P B 2
S22 S 0.83617(8) -0.07906(7) -0.04125(4) 0.02410(19) Uani 0.847(3) 1 d . . P B
2
S23 S 0.94278(7) -0.18150(6) 0.08124(4) 0.02232(18) Uani 0.812(3) 1 d . . P B 2
S24 S 0.90691(8) 0.05138(7) 0.11339(4) 0.02584(19) Uani 0.882(3) 1 d . . P B 2
P1 P 0.02422(8) 0.49207(7) 0.18072(4) 0.0234(2) Uani 1 1 d . . . . .
C1 C -0.0892(3) 0.5599(3) 0.14388(16) 0.0271(8) Uani 1 1 d . . . . .
C2 C -0.0847(4) 0.5580(3) 0.08591(17) 0.0350(9) Uani 1 1 d . . . . .
H2 H -0.022572 0.522681 0.065727 0.042 Uiso 1 1 calc R . . . .
C3 C -0.1740(4) 0.6095(4) 0.0588(2) 0.0480(12) Uani 1 1 d . . . . .
H3 H -0.171571 0.608927 0.020036 0.058 Uiso 1 1 calc R . . . .
C4 C -0.2659(4) 0.6611(3) 0.0883(2) 0.0508(13) Uani 1 1 d . . . . .
H4 H -0.325101 0.695360 0.069507 0.061 Uiso 1 1 calc R . . . .
C5 C -0.2714(4) 0.6627(3) 0.1459(2) 0.0488(12) Uani 1 1 d . . . . .
H5 H -0.334325 0.697655 0.165693 0.059 Uiso 1 1 calc R . . . .
C6 C -0.1823(3) 0.6118(3) 0.17450(19) 0.0359(9) Uani 1 1 d . . . . .
H6 H -0.185286 0.612674 0.213234 0.043 Uiso 1 1 calc R . . . .
C7 C 0.1522(3) 0.4920(3) 0.13117(15) 0.0265(8) Uani 1 1 d . . . . .
C8 C 0.1777(3) 0.5820(3) 0.09555(16) 0.0306(9) Uani 1 1 d . . . . .
H8 H 0.126698 0.642431 0.096005 0.037 Uiso 1 1 calc R . . . .
C9 C 0.2783(4) 0.5812(3) 0.05979(19) 0.0440(11) Uani 1 1 d . . . . .
H9 H 0.296087 0.641490 0.036858 0.053 Uiso 1 1 calc R . . . .
C10 C 0.3526(5) 0.4917(4) 0.0578(2) 0.076(2) Uani 1 1 d . . . . .
H10 H 0.420244 0.491486 0.033241 0.092 Uiso 1 1 calc R . . . .
C11 C 0.3274(5) 0.4024(4) 0.0920(3) 0.092(3) Uani 1 1 d . . . . .
H11 H 0.377771 0.341962 0.090183 0.110 Uiso 1 1 calc R . . . .
C12 C 0.2277(4) 0.4019(3) 0.1290(2) 0.0584(15) Uani 1 1 d . . . . .
H12 H 0.211353 0.341462 0.152358 0.070 Uiso 1 1 calc R . . . .
C13 C 0.0071(3) 0.3629(3) 0.20841(14) 0.0235(8) Uani 1 1 d . . . . .
C14 C 0.0684(3) 0.3038(3) 0.25062(16) 0.0322(9) Uani 1 1 d . . . . .
H14 H 0.111563 0.333423 0.267128 0.039 Uiso 1 1 calc R . . . .
C15 C 0.0646(4) 0.2011(3) 0.26769(16) 0.0349(9) Uani 1 1 d . . . . .
H15 H 0.105187 0.161557 0.295701 0.042 Uiso 1 1 calc R . . . .
C16 C 0.0002(4) 0.1575(3) 0.24303(17) 0.0389(10) Uani 1 1 d . . . . .
H16 H -0.001012 0.088138 0.254008 0.047 Uiso 1 1 calc R . . . .
C17 C -0.0624(4) 0.2159(3) 0.20218(18) 0.0424(11) Uani 1 1 d . . . . .
H17 H -0.107155 0.186029 0.186802 0.051 Uiso 1 1 calc R . . . .
C18 C -0.0589(3) 0.3191(3) 0.18394(16) 0.0304(9) Uani 1 1 d . . . . .
H18 H -0.099850 0.358289 0.155944 0.036 Uiso 1 1 calc R . . . .
C19 C 0.0268(3) 0.5512(3) 0.23987(15) 0.0230(7) Uani 1 1 d . . . . .
C20 C -0.0353(4) 0.5209(3) 0.29385(16) 0.0341(9) Uani 1 1 d . . . . .
H20 H -0.073989 0.467662 0.299599 0.041 Uiso 1 1 calc R . . . .
C21 C -0.0387(4) 0.5703(3) 0.33849(17) 0.0409(11) Uani 1 1 d . . . . .
H21 H -0.081593 0.551518 0.373977 0.049 Uiso 1 1 calc R . . . .
C22 C 0.0210(3) 0.6474(3) 0.33065(17) 0.0329(9) Uani 1 1 d . . . . .
H22 H 0.019450 0.679291 0.361162 0.039 Uiso 1 1 calc R . . . .
C23 C 0.0832(3) 0.6776(3) 0.27799(17) 0.0325(9) Uani 1 1 d . . . . .
H23 H 0.123669 0.729359 0.273044 0.039 Uiso 1 1 calc R . . . .
C24 C 0.0850(3) 0.6302(3) 0.23232(16) 0.0283(8) Uani 1 1 d . . . . .
H24 H 0.125426 0.651579 0.196503 0.034 Uiso 1 1 calc R . . . .
P2 P 0.44534(8) 0.59041(7) 0.36278(4) 0.02266(19) Uani 1 1 d . . . . .
C25 C 0.4988(3) 0.6867(3) 0.38242(15) 0.0275(8) Uani 1 1 d . . . . .
C26 C 0.6081(4) 0.6728(3) 0.3901(2) 0.0406(11) Uani 1 1 d . . . . .
H26 H 0.656134 0.612444 0.384566 0.049 Uiso 1 1 calc R . . . .
C27 C 0.6459(4) 0.7489(4) 0.4060(2) 0.0576(14) Uani 1 1 d . . . . .
H27 H 0.719462 0.739656 0.411151 0.069 Uiso 1 1 calc R . . . .
C28 C 0.5747(5) 0.8384(3) 0.4143(2) 0.0496(12) Uani 1 1 d . . . . .
H28 H 0.600620 0.889236 0.425004 0.060 Uiso 1 1 calc R . . . .
C29 C 0.4662(4) 0.8530(3) 0.40699(18) 0.0409(11) Uani 1 1 d . . . . .
H29 H 0.418955 0.913646 0.412854 0.049 Uiso 1 1 calc R . . . .
C30 C 0.4261(4) 0.7784(3) 0.39094(17) 0.0324(9) Uani 1 1 d . . . . .
H30 H 0.352401 0.788515 0.385839 0.039 Uiso 1 1 calc R . . . .
C31 C 0.5480(3) 0.4761(3) 0.36462(16) 0.0245(8) Uani 1 1 d . . . . .
C32 C 0.6367(3) 0.4685(3) 0.31957(18) 0.0360(9) Uani 1 1 d . . . . .
H32 H 0.641936 0.521628 0.288113 0.043 Uiso 1 1 calc R . . . .
C33 C 0.7173(4) 0.3809(4) 0.3221(2) 0.0476(12) Uani 1 1 d . . . . .
H33 H 0.776389 0.375316 0.292010 0.057 Uiso 1 1 calc R . . . .
C34 C 0.7107(4) 0.3027(3) 0.3685(2) 0.0513(14) Uani 1 1 d . . . . .
H34 H 0.765860 0.244901 0.369989 0.062 Uiso 1 1 calc R . . . .
C35 C 0.6226(4) 0.3093(3) 0.4130(2) 0.0441(12) Uani 1 1 d . . . . .
H35 H 0.617980 0.255735 0.444223 0.053 Uiso 1 1 calc R . . . .
C36 C 0.5404(3) 0.3962(3) 0.41128(18) 0.0332(9) Uani 1 1 d . . . . .
H36 H 0.480833 0.400648 0.441208 0.040 Uiso 1 1 calc R . . . .
C37 C 0.3247(3) 0.5629(3) 0.41362(15) 0.0250(8) Uani 1 1 d . . . . .
C38 C 0.3133(3) 0.5795(3) 0.46987(16) 0.0326(9) Uani 1 1 d . . . . .
H38 H 0.364893 0.609552 0.479980 0.039 Uiso 1 1 calc R . . . .
C39 C 0.2250(4) 0.5509(3) 0.51034(17) 0.0390(10) Uani 1 1 d . . . . .
H39 H 0.215160 0.564895 0.547238 0.047 Uiso 1 1 calc R . . . .
C40 C 0.1517(3) 0.5019(3) 0.49634(18) 0.0382(10) Uani 1 1 d . . . . .
H40 H 0.094185 0.480359 0.524173 0.046 Uiso 1 1 calc R . . . .
C41 C 0.1634(4) 0.4847(4) 0.44084(18) 0.0407(10) Uani 1 1 d . . . . .
H41 H 0.113593 0.451581 0.431476 0.049 Uiso 1 1 calc R . . . .
C42 C 0.2484(3) 0.5163(3) 0.39940(17) 0.0350(9) Uani 1 1 d . . . . .
H42 H 0.254508 0.506468 0.361876 0.042 Uiso 1 1 calc R . . . .
C43 C 0.4155(3) 0.6276(3) 0.29035(16) 0.0265(8) Uani 1 1 d . . . . .
C44 C 0.4006(3) 0.5535(3) 0.26242(16) 0.0307(9) Uani 1 1 d . . . . .
H44 H 0.405648 0.486089 0.281390 0.037 Uiso 1 1 calc R . . . .
C45 C 0.3784(3) 0.5802(3) 0.20674(17) 0.0365(10) Uani 1 1 d . . . . .
H45 H 0.368106 0.530721 0.188295 0.044 Uiso 1 1 calc R . . . .
C46 C 0.3713(4) 0.6805(3) 0.17817(17) 0.0420(11) Uani 1 1 d . . . . .
H46 H 0.356335 0.698450 0.140612 0.050 Uiso 1 1 calc R . . . .
C47 C 0.3863(4) 0.7532(3) 0.20546(18) 0.0449(11) Uani 1 1 d . . . . .
H47 H 0.381898 0.820298 0.186061 0.054 Uiso 1 1 calc R . . . .
C48 C 0.4082(4) 0.7281(3) 0.26185(17) 0.0355(9) Uani 1 1 d . . . . .
H48 H 0.417765 0.778084 0.280126 0.043 Uiso 1 1 calc R . . . .
P3 P 0.53561(8) 0.13112(7) 0.24848(4) 0.0235(2) Uani 1 1 d . . . . .
C49 C 0.4613(3) 0.1723(3) 0.31329(15) 0.0242(8) Uani 1 1 d . . . . .
C50 C 0.4931(3) 0.1331(3) 0.36691(16) 0.0273(8) Uani 1 1 d . . . . .
H50 H 0.557809 0.085261 0.370293 0.033 Uiso 1 1 calc R . . . .
C51 C 0.4279(3) 0.1657(3) 0.41563(16) 0.0326(9) Uani 1 1 d . . . . .
H51 H 0.448920 0.139238 0.451621 0.039 Uiso 1 1 calc R . . . .
C52 C 0.3321(3) 0.2370(3) 0.41074(17) 0.0346(9) Uani 1 1 d . . . . .
H52 H 0.288740 0.258435 0.443438 0.041 Uiso 1 1 calc R . . . .
C53 C 0.3005(3) 0.2769(3) 0.35722(18) 0.0337(9) Uani 1 1 d . . . . .
H53 H 0.236045 0.325273 0.354176 0.040 Uiso 1 1 calc R . . . .
C54 C 0.3636(3) 0.2455(3) 0.30855(16) 0.0288(8) Uani 1 1 d . . . . .
H54 H 0.341988 0.272380 0.272730 0.035 Uiso 1 1 calc R . . . .
C55 C 0.6449(3) 0.0239(3) 0.26073(16) 0.0283(8) Uani 1 1 d . . . . .
C56 C 0.6498(4) -0.0600(3) 0.2371(2) 0.0472(12) Uani 1 1 d . . . . .
H56 H 0.591782 -0.065414 0.219653 0.057 Uiso 1 1 calc R . . . .
C57 C 0.7433(5) -0.1369(4) 0.2396(3) 0.076(2) Uani 1 1 d . . . . .
H57 H 0.748951 -0.192616 0.222328 0.091 Uiso 1 1 calc R . . . .
C58 C 0.8267(5) -0.1310(4) 0.2672(3) 0.0655(17) Uani 1 1 d . . . . .
H58 H 0.887823 -0.183354 0.269070 0.079 Uiso 1 1 calc R . . . .
C59 C 0.8212(4) -0.0488(3) 0.2921(2) 0.0454(11) Uani 1 1 d . . . . .
H59 H 0.877345 -0.046236 0.311692 0.055 Uiso 1 1 calc R . . . .
C60 C 0.7318(3) 0.0300(3) 0.28793(19) 0.0380(10) Uani 1 1 d . . . . .
H60 H 0.729142 0.087372 0.303201 0.046 Uiso 1 1 calc R . . . .
C61 C 0.5949(3) 0.2333(3) 0.20087(15) 0.0245(8) Uani 1 1 d . . . . .
C62 C 0.6521(3) 0.2165(3) 0.14664(17) 0.0316(9) Uani 1 1 d . . . . .
H62 H 0.662856 0.152625 0.136914 0.038 Uiso 1 1 calc R . . . .
C63 C 0.6921(4) 0.2959(3) 0.10782(18) 0.0390(10) Uani 1 1 d . . . . .
H63 H 0.729655 0.285454 0.071638 0.047 Uiso 1 1 calc R . . . .
C64 C 0.6770(3) 0.3908(3) 0.12224(19) 0.0378(10) Uani 1 1 d . . . . .
H64 H 0.703279 0.444040 0.095573 0.045 Uiso 1 1 calc R . . . .
C65 C 0.6232(3) 0.4065(3) 0.17585(19) 0.0377(10) Uani 1 1 d . . . . .
H65 H 0.615000 0.469996 0.185696 0.045 Uiso 1 1 calc R . . . .
C66 C 0.5810(3) 0.3284(3) 0.21543(17) 0.0326(9) Uani 1 1 d . . . . .
H66 H 0.543524 0.339666 0.251487 0.039 Uiso 1 1 calc R . . . .
C67 C 0.4334(3) 0.0982(3) 0.21630(15) 0.0243(8) Uani 1 1 d . . . . .
C68 C 0.3614(3) 0.0362(3) 0.25146(16) 0.0303(9) Uani 1 1 d . . . . .
H68 H 0.368537 0.011533 0.289935 0.036 Uiso 1 1 calc R . . . .
C69 C 0.2801(4) 0.0118(3) 0.22898(17) 0.0351(9) Uani 1 1 d . . . . .
H69 H 0.233258 -0.030799 0.252036 0.042 Uiso 1 1 calc R . . . .
C70 C 0.2675(3) 0.0500(3) 0.17269(17) 0.0335(9) Uani 1 1 d . . . . .
H70 H 0.210647 0.034780 0.158198 0.040 Uiso 1 1 calc R . . . .
C71 C 0.3382(4) 0.1108(3) 0.13724(17) 0.0361(10) Uani 1 1 d . . . . .
H71 H 0.329707 0.135396 0.098916 0.043 Uiso 1 1 calc R . . . .
C72 C 0.4223(3) 0.1353(3) 0.15912(15) 0.0275(8) Uani 1 1 d . . . . .
H72 H 0.470509 0.176026 0.135518 0.033 Uiso 1 1 calc R . . . .
N1 N 0.5042(4) 0.7380(5) 0.0017(3) 0.095(2) Uani 1 1 d . . . . .
C73 C 0.4306(4) 0.8977(4) 0.0480(2) 0.0517(13) Uani 1 1 d . . . . .
H73A H 0.406114 0.954762 0.019435 0.077 Uiso 1 1 calc GR . . . .
H73B H 0.488866 0.912328 0.063757 0.077 Uiso 1 1 calc GR . . . .
H73C H 0.369535 0.885070 0.078167 0.077 Uiso 1 1 calc GR . . . .
C74 C 0.4717(4) 0.8085(5) 0.0217(2) 0.0577(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tc1 Tc2 2.5889(4) . ?
Tc1 Tc2 2.5865(4) 2_756 ?
Tc1 Tc3 2.5835(4) . ?
Tc1 Tc3 2.5875(4) 2_756 ?
Tc1 Cl1 2.4122(9) . ?
Tc1 Cl11 2.4003(8) . ?
Tc1 Cl12 2.4075(9) . ?
Tc1 Cl13 2.3827(9) . ?
Tc1 Cl14 2.3801(9) . ?
Tc1 S11 2.4003(8) . ?
Tc1 S12 2.4075(9) . ?
Tc1 S13 2.3827(9) . ?
Tc1 S14 2.3801(9) . ?
Tc2 Tc3 2.5940(4) . ?
Tc2 Tc3 2.5873(4) 2_756 ?
Tc2 Cl2 2.4241(8) . ?
Tc2 Cl11 2.4003(9) . ?
Tc2 Cl12 2.4096(9) . ?
Tc2 Cl13 2.3856(9) 2_756 ?
Tc2 Cl14 2.3836(9) 2_756 ?
Tc2 S11 2.4003(9) . ?
Tc2 S12 2.4096(9) . ?
Tc3 Cl3 2.4210(9) . ?
Tc3 Cl11 2.3815(9) . ?
Tc3 Cl12 2.4094(9) 2_756 ?
Tc3 Cl13 2.3863(8) 2_756 ?
Tc3 Cl14 2.3859(8) . ?
Tc3 S11 2.3815(9) . ?
Tc3 S14 2.3859(8) . ?
Tc4 Tc5 2.5867(4) . ?
Tc4 Tc5 2.5842(4) 2_755 ?
Tc4 Tc6 2.5882(4) 2_755 ?
Tc4 Tc6 2.5913(4) . ?
Tc4 Cl4 2.4334(10) . ?
Tc4 Cl21 2.3778(9) . ?
Tc4 Cl22 2.3943(9) . ?
Tc4 Cl23 2.3923(9) . ?
Tc4 Cl24 2.3887(9) . ?
Tc4 S21 2.3778(9) . ?
Tc4 S22 2.3943(9) . ?
Tc4 S23 2.3923(9) . ?
Tc4 S24 2.3887(9) . ?
Tc5 Tc6 2.5829(4) . ?
Tc5 Tc6 2.5887(4) 2_755 ?
Tc5 Cl5 2.4101(9) . ?
Tc5 Cl21 2.3765(10) . ?
Tc5 Cl22 2.4066(9) . ?
Tc5 Cl23 2.3883(9) 2_755 ?
Tc5 Cl24 2.3890(10) 2_755 ?
Tc5 S21 2.3765(10) . ?
Tc5 S22 2.4066(9) . ?
Tc6 Cl6 2.4180(9) . ?
Tc6 Cl21 2.3795(9) . ?
Tc6 Cl22 2.3908(9) 2_755 ?
Tc6 Cl23 2.3987(9) 2_755 ?
Tc6 Cl24 2.4027(9) . ?
Tc6 S21 2.3795(9) . ?
Tc6 S24 2.4027(9) . ?
P1 C1 1.799(4) . ?
P1 C7 1.795(4) . ?
P1 C13 1.789(3) . ?
P1 C19 1.797(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.392(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.369(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.400(6) . ?
C7 C8 1.397(5) . ?
C7 C12 1.387(5) . ?
C8 C9 1.375(6) . ?
C9 C10 1.373(6) . ?
C10 C11 1.374(7) . ?
C11 C12 1.380(7) . ?
C13 C14 1.400(5) . ?
C13 C18 1.395(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.382(6) . ?
C16 C17 1.383(6) . ?
C17 C18 1.391(5) . ?
C19 C20 1.402(5) . ?
C19 C24 1.389(5) . ?
C20 C21 1.381(5) . ?
C21 C22 1.378(6) . ?
C22 C23 1.378(6) . ?
C23 C24 1.390(5) . ?
P2 C25 1.785(4) . ?
P2 C31 1.796(4) . ?
P2 C37 1.795(4) . ?
P2 C43 1.798(4) . ?
C25 C26 1.381(5) . ?
C25 C30 1.412(5) . ?
C26 C27 1.383(6) . ?
C27 C28 1.379(7) . ?
C28 C29 1.369(7) . ?
C29 C30 1.383(6) . ?
C31 C32 1.393(5) . ?
C31 C36 1.389(5) . ?
C32 C33 1.390(6) . ?
C33 C34 1.370(7) . ?
C34 C35 1.379(7) . ?
C35 C36 1.393(5) . ?
C37 C38 1.399(5) . ?
C37 C42 1.385(5) . ?
C38 C39 1.382(6) . ?
C39 C40 1.374(6) . ?
C40 C41 1.384(6) . ?
C41 C42 1.378(6) . ?
C43 C44 1.396(5) . ?
C43 C48 1.388(5) . ?
C44 C45 1.379(5) . ?
C45 C46 1.387(6) . ?
C46 C47 1.369(6) . ?
C47 C48 1.394(5) . ?
P3 C49 1.791(4) . ?
P3 C55 1.793(4) . ?
P3 C61 1.794(4) . ?
P3 C67 1.798(4) . ?
C49 C50 1.387(5) . ?
C49 C54 1.410(5) . ?
C50 C51 1.392(5) . ?
C51 C52 1.380(6) . ?
C52 C53 1.386(6) . ?
C53 C54 1.376(5) . ?
C55 C56 1.376(5) . ?
C55 C60 1.401(5) . ?
C56 C57 1.396(6) . ?
C57 C58 1.368(7) . ?
C58 C59 1.371(7) . ?
C59 C60 1.379(6) . ?
C61 C62 1.401(5) . ?
C61 C66 1.389(5) . ?
C62 C63 1.380(5) . ?
C63 C64 1.382(6) . ?
C64 C65 1.373(6) . ?
C65 C66 1.387(5) . ?
C67 C68 1.399(5) . ?
C67 C72 1.384(5) . ?
C68 C69 1.371(5) . ?
C69 C70 1.370(5) . ?
C70 C71 1.379(6) . ?
C71 C72 1.395(5) . ?
N1 C74 1.134(8) . ?
C73 C74 1.449(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
Tc2 Tc1 Tc2 90.231(12) 2_756 . ?
Tc2 Tc1 Tc3 60.180(11) 2_756 2_756 ?
Tc3 Tc1 Tc2 60.200(10) . . ?
Tc3 Tc1 Tc2 60.060(10) . 2_756 ?
Tc3 Tc1 Tc2 59.978(10) 2_756 . ?
Tc3 Tc1 Tc3 90.131(12) . 2_756 ?
Cl1 Tc1 Tc2 136.24(2) . . ?
Cl1 Tc1 Tc2 133.52(2) . 2_756 ?
Cl1 Tc1 Tc3 134.93(3) . . ?
Cl1 Tc1 Tc3 134.91(3) . 2_756 ?
Cl11 Tc1 Tc2 57.36(2) . . ?
Cl11 Tc1 Tc2 116.98(2) . 2_756 ?
Cl11 Tc1 Tc3 117.29(2) . 2_756 ?
Cl11 Tc1 Tc3 56.95(2) . . ?
Cl11 Tc1 Cl1 94.48(3) . . ?
Cl11 Tc1 Cl12 90.18(3) . . ?
Cl12 Tc1 Tc2 57.53(2) . . ?
Cl12 Tc1 Tc2 117.70(2) . 2_756 ?
Cl12 Tc1 Tc3 117.70(2) . . ?
Cl12 Tc1 Tc3 57.55(2) . 2_756 ?
Cl12 Tc1 Cl1 93.85(3) . . ?
Cl13 Tc1 Tc2 117.15(2) . . ?
Cl13 Tc1 Tc2 57.20(2) . 2_756 ?
Cl13 Tc1 Tc3 117.22(2) . . ?
Cl13 Tc1 Tc3 57.21(2) . 2_756 ?
Cl13 Tc1 Cl1 92.46(3) . . ?
Cl13 Tc1 Cl11 173.05(3) . . ?
Cl13 Tc1 Cl12 89.75(3) . . ?
Cl14 Tc1 Tc2 117.44(2) . . ?
Cl14 Tc1 Tc2 57.18(2) . 2_756 ?
Cl14 Tc1 Tc3 57.28(2) . . ?
Cl14 Tc1 Tc3 117.32(2) . 2_756 ?
Cl14 Tc1 Cl1 92.37(3) . . ?
Cl14 Tc1 Cl11 89.54(3) . . ?
Cl14 Tc1 Cl12 173.78(3) . . ?
Cl14 Tc1 Cl13 89.78(3) . . ?
S11 Tc1 Tc2 57.36(2) . . ?
S11 Tc1 Tc3 56.95(2) . . ?
S11 Tc1 Cl1 94.48(3) . . ?
S11 Tc1 S12 90.18(3) . . ?
S12 Tc1 Tc2 57.53(2) . . ?
S12 Tc1 Tc3 117.70(2) . . ?
S12 Tc1 Cl1 93.85(3) . . ?
S13 Tc1 Tc2 117.15(2) . . ?
S13 Tc1 Tc3 117.22(2) . . ?
S13 Tc1 Cl1 92.46(3) . . ?
S13 Tc1 S11 173.05(3) . . ?
S13 Tc1 S12 89.75(3) . . ?
S14 Tc1 Tc2 117.44(2) . . ?
S14 Tc1 Tc3 57.28(2) . . ?
S14 Tc1 Cl1 92.37(3) . . ?
S14 Tc1 S11 89.54(3) . . ?
S14 Tc1 S12 173.78(3) . . ?
S14 Tc1 S13 89.78(3) . . ?
Tc1 Tc2 Tc1 89.770(12) 2_756 . ?
Tc1 Tc2 Tc3 59.927(11) 2_756 . ?
Tc1 Tc2 Tc3 59.911(10) 2_756 2_756 ?
Tc1 Tc2 Tc3 59.797(10) . . ?
Tc3 Tc2 Tc1 59.984(10) 2_756 . ?
Tc3 Tc2 Tc3 89.901(12) 2_756 . ?
Cl2 Tc2 Tc1 134.18(2) . 2_756 ?
Cl2 Tc2 Tc1 135.99(3) . . ?
Cl2 Tc2 Tc3 133.04(2) . 2_756 ?
Cl2 Tc2 Tc3 137.05(2) . . ?
Cl11 Tc2 Tc1 57.37(2) . . ?
Cl11 Tc2 Tc1 116.70(2) . 2_756 ?
Cl11 Tc2 Tc3 117.29(2) . 2_756 ?
Cl11 Tc2 Tc3 56.80(2) . . ?
Cl11 Tc2 Cl2 95.65(3) . . ?
Cl11 Tc2 Cl12 90.13(3) . . ?
Cl12 Tc2 Tc1 117.39(2) . 2_756 ?
Cl12 Tc2 Tc1 57.45(2) . . ?
Cl12 Tc2 Tc3 117.22(2) . . ?
Cl12 Tc2 Tc3 57.52(2) . 2_756 ?
Cl12 Tc2 Cl2 92.43(3) . . ?
Cl13 Tc2 Tc1 116.84(2) 2_756 . ?
Cl13 Tc2 Tc1 57.10(2) 2_756 2_756 ?
Cl13 Tc2 Tc3 57.08(2) 2_756 . ?
Cl13 Tc2 Tc3 116.96(2) 2_756 2_756 ?
Cl13 Tc2 Cl2 94.44(3) 2_756 . ?
Cl13 Tc2 Cl11 89.27(3) 2_756 . ?
Cl13 Tc2 Cl12 173.13(3) 2_756 . ?
Cl14 Tc2 Tc1 57.05(2) 2_756 2_756 ?
Cl14 Tc2 Tc1 117.12(2) 2_756 . ?
Cl14 Tc2 Tc3 57.19(2) 2_756 2_756 ?
Cl14 Tc2 Tc3 116.94(2) 2_756 . ?
Cl14 Tc2 Cl2 91.56(3) 2_756 . ?
Cl14 Tc2 Cl11 172.77(3) 2_756 . ?
Cl14 Tc2 Cl12 90.11(3) 2_756 . ?
Cl14 Tc2 Cl13 89.63(3) 2_756 2_756 ?
S11 Tc2 Tc1 57.37(2) . . ?
S11 Tc2 Tc3 56.80(2) . . ?
S11 Tc2 Cl2 95.65(3) . . ?
S11 Tc2 S12 90.13(3) . . ?
S12 Tc2 Tc1 57.45(2) . . ?
S12 Tc2 Tc3 117.22(2) . . ?
S12 Tc2 Cl2 92.43(3) . . ?
Tc1 Tc3 Tc1 89.868(12) . 2_756 ?
Tc1 Tc3 Tc2 60.003(10) . . ?
Tc1 Tc3 Tc2 60.028(10) . 2_756 ?
Tc1 Tc3 Tc2 59.893(10) 2_756 . ?
Tc2 Tc3 Tc1 60.039(10) 2_756 2_756 ?
Tc2 Tc3 Tc2 90.098(12) 2_756 . ?
Cl3 Tc3 Tc1 135.53(3) . 2_756 ?
Cl3 Tc3 Tc1 134.59(3) . . ?
Cl3 Tc3 Tc2 135.78(3) . . ?
Cl3 Tc3 Tc2 134.11(3) . 2_756 ?
Cl11 Tc3 Tc1 57.65(2) . . ?
Cl11 Tc3 Tc1 117.36(2) . 2_756 ?
Cl11 Tc3 Tc2 117.64(2) . 2_756 ?
Cl11 Tc3 Tc2 57.50(2) . . ?
Cl11 Tc3 Cl3 93.27(3) . . ?
Cl11 Tc3 Cl12 173.87(3) . 2_756 ?
Cl11 Tc3 Cl13 89.70(3) . 2_756 ?
Cl11 Tc3 Cl14 89.85(3) . . ?
Cl12 Tc3 Tc1 117.52(2) 2_756 . ?
Cl12 Tc3 Tc1 57.47(2) 2_756 2_756 ?
Cl12 Tc3 Tc2 57.53(2) 2_756 2_756 ?
Cl12 Tc3 Tc2 117.34(2) 2_756 . ?
Cl12 Tc3 Cl3 92.86(3) 2_756 . ?
Cl13 Tc3 Tc1 117.02(2) 2_756 . ?
Cl13 Tc3 Tc1 57.08(2) 2_756 2_756 ?
Cl13 Tc3 Tc2 57.06(2) 2_756 . ?
Cl13 Tc3 Tc2 117.08(2) 2_756 2_756 ?
Cl13 Tc3 Cl3 94.48(3) 2_756 . ?
Cl13 Tc3 Cl12 89.62(3) 2_756 2_756 ?
Cl14 Tc3 Tc1 117.09(2) . 2_756 ?
Cl14 Tc3 Tc1 57.07(2) . . ?
Cl14 Tc3 Tc2 57.10(2) . 2_756 ?
Cl14 Tc3 Tc2 117.03(2) . . ?
Cl14 Tc3 Cl3 92.71(3) . . ?
Cl14 Tc3 Cl12 90.06(3) . 2_756 ?
Cl14 Tc3 Cl13 172.81(3) . 2_756 ?
S11 Tc3 Tc1 57.65(2) . . ?
S11 Tc3 Tc2 57.50(2) . . ?
S11 Tc3 Cl3 93.27(3) . . ?
S11 Tc3 S14 89.85(3) . . ?
S14 Tc3 Tc1 57.07(2) . . ?
S14 Tc3 Tc2 117.03(2) . . ?
S14 Tc3 Cl3 92.71(3) . . ?
Tc1 Cl11 Tc2 65.27(2) . . ?
Tc3 Cl11 Tc1 65.40(2) . . ?
Tc3 Cl11 Tc2 65.70(2) . . ?
Tc1 Cl12 Tc2 65.02(2) . . ?
Tc1 Cl12 Tc3 64.98(2) . 2_756 ?
Tc3 Cl12 Tc2 64.95(2) 2_756 . ?
Tc1 Cl13 Tc2 65.70(2) . 2_756 ?
Tc1 Cl13 Tc3 65.72(2) . 2_756 ?
Tc2 Cl13 Tc3 65.86(2) 2_756 2_756 ?
Tc1 Cl14 Tc2 65.77(2) . 2_756 ?
Tc1 Cl14 Tc3 65.65(2) . . ?
Tc2 Cl14 Tc3 65.70(2) 2_756 . ?
Tc1 S11 Tc2 65.27(2) . . ?
Tc3 S11 Tc1 65.40(2) . . ?
Tc3 S11 Tc2 65.70(2) . . ?
Tc1 S12 Tc2 65.02(2) . . ?
Tc1 S12 Tc3 64.98(2) . 2_756 ?
Tc3 S12 Tc2 64.95(2) 2_756 . ?
Tc1 S13 Tc2 65.70(2) . 2_756 ?
Tc1 S13 Tc3 65.72(2) . 2_756 ?
Tc2 S13 Tc3 65.86(2) 2_756 2_756 ?
Tc1 S14 Tc2 65.77(2) . 2_756 ?
Tc1 S14 Tc3 65.65(2) . . ?
Tc2 S14 Tc3 65.70(2) 2_756 . ?
Tc5 Tc4 Tc5 89.825(12) 2_755 . ?
Tc5 Tc4 Tc6 59.846(11) . . ?
Tc5 Tc4 Tc6 59.917(11) 2_755 2_755 ?
Tc5 Tc4 Tc6 60.032(11) . 2_755 ?
Tc5 Tc4 Tc6 60.023(11) 2_755 . ?
Tc6 Tc4 Tc6 90.017(12) 2_755 . ?
Cl4 Tc4 Tc5 134.27(3) . . ?
Cl4 Tc4 Tc5 135.90(3) . 2_755 ?
Cl4 Tc4 Tc6 134.74(3) . 2_755 ?
Cl4 Tc4 Tc6 135.23(3) . . ?
Cl21 Tc4 Tc5 117.00(3) . 2_755 ?
Cl21 Tc4 Tc5 57.01(2) . . ?
Cl21 Tc4 Tc6 57.03(2) . . ?
Cl21 Tc4 Tc6 117.01(3) . 2_755 ?
Cl21 Tc4 Cl4 93.23(3) . . ?
Cl21 Tc4 Cl22 90.04(3) . . ?
Cl21 Tc4 Cl23 173.04(3) . . ?
Cl21 Tc4 Cl24 90.07(3) . . ?
Cl22 Tc4 Tc5 117.08(3) . 2_755 ?
Cl22 Tc4 Tc5 57.63(2) . . ?
Cl22 Tc4 Tc6 57.19(2) . 2_755 ?
Cl22 Tc4 Tc6 117.43(2) . . ?
Cl22 Tc4 Cl4 92.52(3) . . ?
Cl23 Tc4 Tc5 117.40(3) . . ?
Cl23 Tc4 Tc5 57.20(2) . 2_755 ?
Cl23 Tc4 Tc6 117.20(2) . . ?
Cl23 Tc4 Tc6 57.42(2) . 2_755 ?
Cl23 Tc4 Cl4 93.72(3) . . ?
Cl23 Tc4 Cl22 89.75(3) . . ?
Cl24 Tc4 Tc5 117.32(3) . . ?
Cl24 Tc4 Tc5 57.26(2) . 2_755 ?
Cl24 Tc4 Tc6 57.52(2) . . ?
Cl24 Tc4 Tc6 117.15(3) . 2_755 ?
Cl24 Tc4 Cl4 94.04(3) . . ?
Cl24 Tc4 Cl22 173.42(3) . . ?
Cl24 Tc4 Cl23 89.35(3) . . ?
S21 Tc4 Tc5 57.01(2) . . ?
S21 Tc4 Tc6 57.03(2) . . ?
S21 Tc4 Cl4 93.23(3) . . ?
S21 Tc4 S22 90.04(3) . . ?
S21 Tc4 S23 173.04(3) . . ?
S21 Tc4 S24 90.07(3) . . ?
S22 Tc4 Tc5 57.63(2) . . ?
S22 Tc4 Tc6 117.43(2) . . ?
S22 Tc4 Cl4 92.52(3) . . ?
S23 Tc4 Tc5 117.40(3) . . ?
S23 Tc4 Tc6 117.20(2) . . ?
S23 Tc4 Cl4 93.72(3) . . ?
S23 Tc4 S22 89.75(3) . . ?
S24 Tc4 Tc5 117.32(3) . . ?
S24 Tc4 Tc6 57.52(2) . . ?
S24 Tc4 Cl4 94.04(3) . . ?
S24 Tc4 S22 173.42(3) . . ?
S24 Tc4 S23 89.35(3) . . ?
Tc4 Tc5 Tc4 90.174(12) 2_755 . ?
Tc4 Tc5 Tc6 60.013(11) . 2_755 ?
Tc4 Tc5 Tc6 60.126(11) 2_755 2_755 ?
Tc6 Tc5 Tc4 60.166(11) . . ?
Tc6 Tc5 Tc4 60.117(11) . 2_755 ?
Tc6 Tc5 Tc6 90.191(12) . 2_755 ?
Cl5 Tc5 Tc4 135.11(3) . . ?
Cl5 Tc5 Tc4 134.69(3) . 2_755 ?
Cl5 Tc5 Tc6 136.18(3) . 2_755 ?
Cl5 Tc5 Tc6 133.63(3) . . ?
Cl21 Tc5 Tc4 117.23(3) . 2_755 ?
Cl21 Tc5 Tc4 57.06(2) . . ?
Cl21 Tc5 Tc6 117.04(2) . 2_755 ?
Cl21 Tc5 Tc6 57.16(2) . . ?
Cl21 Tc5 Cl5 92.79(4) . . ?
Cl21 Tc5 Cl22 89.77(3) . . ?
Cl21 Tc5 Cl23 90.12(3) . 2_755 ?
Cl21 Tc5 Cl24 173.31(3) . 2_755 ?
Cl22 Tc5 Tc4 57.17(2) . . ?
Cl22 Tc5 Tc4 117.14(2) . 2_755 ?
Cl22 Tc5 Tc6 117.29(2) . . ?
Cl22 Tc5 Tc6 57.05(2) . 2_755 ?
Cl22 Tc5 Cl5 94.50(3) . . ?
Cl23 Tc5 Tc4 117.67(2) 2_755 . ?
Cl23 Tc5 Tc4 57.35(2) 2_755 2_755 ?
Cl23 Tc5 Tc6 117.45(2) 2_755 2_755 ?
Cl23 Tc5 Tc6 57.54(2) 2_755 . ?
Cl23 Tc5 Cl5 92.05(3) 2_755 . ?
Cl23 Tc5 Cl22 173.45(3) 2_755 . ?
Cl23 Tc5 Cl24 89.44(3) 2_755 2_755 ?
Cl24 Tc5 Tc4 117.53(2) 2_755 . ?
Cl24 Tc5 Tc4 57.25(2) 2_755 2_755 ?
Cl24 Tc5 Tc6 117.34(3) 2_755 . ?
Cl24 Tc5 Tc6 57.56(2) 2_755 2_755 ?
Cl24 Tc5 Cl5 93.90(4) 2_755 . ?
Cl24 Tc5 Cl22 89.91(3) 2_755 . ?
S21 Tc5 Tc4 57.06(2) . . ?
S21 Tc5 Tc6 57.16(2) . . ?
S21 Tc5 Cl5 92.79(4) . . ?
S21 Tc5 Cl24 173.31(3) . 2_755 ?
S21 Tc5 S22 89.77(3) . . ?
S22 Tc5 Tc4 57.17(2) . . ?
S22 Tc5 Tc6 117.29(2) . . ?
S22 Tc5 Cl5 94.50(3) . . ?
Tc4 Tc6 Tc4 89.984(12) 2_755 . ?
Tc4 Tc6 Tc5 59.954(11) 2_755 2_755 ?
Tc5 Tc6 Tc4 59.988(11) . . ?
Tc5 Tc6 Tc4 59.852(11) 2_755 . ?
Tc5 Tc6 Tc4 59.967(11) . 2_755 ?
Tc5 Tc6 Tc5 89.808(12) . 2_755 ?
Cl6 Tc6 Tc4 133.89(3) . 2_755 ?
Cl6 Tc6 Tc4 136.13(3) . . ?
Cl6 Tc6 Tc5 134.75(3) . . ?
Cl6 Tc6 Tc5 135.42(3) . 2_755 ?
Cl21 Tc6 Tc4 116.97(3) . 2_755 ?
Cl21 Tc6 Tc4 56.97(2) . . ?
Cl21 Tc6 Tc5 57.05(2) . . ?
Cl21 Tc6 Tc5 116.77(2) . 2_755 ?
Cl21 Tc6 Cl6 94.32(3) . . ?
Cl21 Tc6 Cl22 173.09(3) . 2_755 ?
Cl21 Tc6 Cl23 89.79(3) . 2_755 ?
Cl21 Tc6 Cl24 89.70(3) . . ?
Cl22 Tc6 Tc4 57.32(2) 2_755 2_755 ?
Cl22 Tc6 Tc4 117.46(2) 2_755 . ?
Cl22 Tc6 Tc5 57.64(2) 2_755 2_755 ?
Cl22 Tc6 Tc5 117.26(3) 2_755 . ?
Cl22 Tc6 Cl6 92.59(3) 2_755 . ?
Cl22 Tc6 Cl23 89.68(3) 2_755 2_755 ?
Cl22 Tc6 Cl24 89.96(3) 2_755 . ?
Cl23 Tc6 Tc4 117.10(2) 2_755 . ?
Cl23 Tc6 Tc4 57.18(2) 2_755 2_755 ?
Cl23 Tc6 Tc5 57.15(2) 2_755 . ?
Cl23 Tc6 Tc5 117.09(2) 2_755 2_755 ?
Cl23 Tc6 Cl6 92.52(3) 2_755 . ?
Cl23 Tc6 Cl24 172.80(3) 2_755 . ?
Cl24 Tc6 Tc4 116.96(2) . 2_755 ?
Cl24 Tc6 Tc4 57.00(2) . . ?
Cl24 Tc6 Tc5 116.94(3) . . ?
Cl24 Tc6 Tc5 57.05(2) . 2_755 ?
Cl24 Tc6 Cl6 94.68(3) . . ?
S21 Tc6 Tc4 56.97(2) . . ?
S21 Tc6 Tc5 57.05(2) . . ?
S21 Tc6 Cl6 94.32(3) . . ?
S21 Tc6 S24 89.70(3) . . ?
S24 Tc6 Tc4 57.00(2) . . ?
S24 Tc6 Tc5 116.94(3) . . ?
S24 Tc6 Cl6 94.68(3) . . ?
Tc4 Cl21 Tc6 66.01(2) . . ?
Tc5 Cl21 Tc4 65.92(2) . . ?
Tc5 Cl21 Tc6 65.79(3) . . ?
Tc4 Cl22 Tc5 65.20(2) . . ?
Tc6 Cl22 Tc4 65.49(2) 2_755 . ?
Tc6 Cl22 Tc5 65.31(2) 2_755 . ?
Tc4 Cl23 Tc6 65.40(2) . 2_755 ?
Tc5 Cl23 Tc4 65.44(2) 2_755 . ?
Tc5 Cl23 Tc6 65.31(2) 2_755 2_755 ?
Tc4 Cl24 Tc5 65.49(2) . 2_755 ?
Tc4 Cl24 Tc6 65.48(2) . . ?
Tc5 Cl24 Tc6 65.40(3) 2_755 . ?
Tc4 S21 Tc6 66.01(2) . . ?
Tc5 S21 Tc4 65.92(2) . . ?
Tc5 S21 Tc6 65.79(3) . . ?
Tc4 S22 Tc5 65.20(2) . . ?
Tc6 S22 Tc4 65.49(2) 2_755 . ?
Tc6 S22 Tc5 65.31(2) 2_755 . ?
Tc4 S23 Tc6 65.40(2) . 2_755 ?
Tc5 S23 Tc4 65.44(2) 2_755 . ?
Tc5 S23 Tc6 65.31(2) 2_755 2_755 ?
Tc4 S24 Tc5 65.49(2) . 2_755 ?
Tc4 S24 Tc6 65.48(2) . . ?
Tc5 S24 Tc6 65.40(3) 2_755 . ?
C7 P1 C1 109.48(17) . . ?
C7 P1 C19 110.78(18) . . ?
C13 P1 C1 110.07(17) . . ?
C13 P1 C7 108.41(17) . . ?
C13 P1 C19 108.67(16) . . ?
C19 P1 C1 109.42(17) . . ?
C2 C1 P1 120.2(3) . . ?
C6 C1 P1 119.0(3) . . ?
C6 C1 C2 120.8(4) . . ?
C3 C2 C1 119.0(4) . . ?
C4 C3 C2 120.7(4) . . ?
C3 C4 C5 120.6(4) . . ?
C4 C5 C6 120.1(5) . . ?
C1 C6 C5 118.8(4) . . ?
C8 C7 P1 120.8(3) . . ?
C12 C7 P1 119.7(3) . . ?
C12 C7 C8 119.5(4) . . ?
C9 C8 C7 119.9(3) . . ?
C10 C9 C8 120.3(4) . . ?
C9 C10 C11 120.2(5) . . ?
C10 C11 C12 120.5(4) . . ?
C11 C12 C7 119.7(4) . . ?
C14 C13 P1 119.5(3) . . ?
C18 C13 P1 119.7(3) . . ?
C18 C13 C14 120.4(3) . . ?
C15 C14 C13 119.8(4) . . ?
C14 C15 C16 119.9(4) . . ?
C15 C16 C17 120.7(4) . . ?
C16 C17 C18 120.4(4) . . ?
C17 C18 C13 118.8(4) . . ?
C20 C19 P1 119.7(3) . . ?
C24 C19 P1 121.0(3) . . ?
C24 C19 C20 119.2(3) . . ?
C21 C20 C19 119.9(4) . . ?
C22 C21 C20 120.3(4) . . ?
C21 C22 C23 120.6(4) . . ?
C22 C23 C24 119.7(4) . . ?
C19 C24 C23 120.4(4) . . ?
C25 P2 C31 109.50(17) . . ?
C25 P2 C37 109.41(18) . . ?
C25 P2 C43 111.17(17) . . ?
C31 P2 C43 106.71(17) . . ?
C37 P2 C31 108.33(17) . . ?
C37 P2 C43 111.64(17) . . ?
C26 C25 P2 121.7(3) . . ?
C26 C25 C30 119.9(4) . . ?
C30 C25 P2 118.4(3) . . ?
C25 C26 C27 119.9(4) . . ?
C28 C27 C26 120.1(5) . . ?
C29 C28 C27 120.6(4) . . ?
C28 C29 C30 120.6(4) . . ?
C29 C30 C25 119.0(4) . . ?
C32 C31 P2 119.7(3) . . ?
C36 C31 P2 120.3(3) . . ?
C36 C31 C32 120.0(3) . . ?
C33 C32 C31 119.3(4) . . ?
C34 C33 C32 120.7(5) . . ?
C33 C34 C35 120.2(4) . . ?
C34 C35 C36 120.1(4) . . ?
C31 C36 C35 119.7(4) . . ?
C38 C37 P2 119.5(3) . . ?
C42 C37 P2 120.6(3) . . ?
C42 C37 C38 119.6(4) . . ?
C39 C38 C37 119.7(4) . . ?
C40 C39 C38 120.3(4) . . ?
C39 C40 C41 120.0(4) . . ?
C42 C41 C40 120.3(4) . . ?
C41 C42 C37 120.0(4) . . ?
C44 C43 P2 119.1(3) . . ?
C48 C43 P2 121.1(3) . . ?
C48 C43 C44 119.8(4) . . ?
C45 C44 C43 120.1(4) . . ?
C44 C45 C46 120.2(4) . . ?
C47 C46 C45 119.8(4) . . ?
C46 C47 C48 121.1(4) . . ?
C43 C48 C47 119.1(4) . . ?
C49 P3 C55 113.39(17) . . ?
C49 P3 C61 110.04(17) . . ?
C49 P3 C67 105.34(17) . . ?
C55 P3 C61 108.28(18) . . ?
C55 P3 C67 110.05(18) . . ?
C61 P3 C67 109.69(17) . . ?
C50 C49 P3 123.3(3) . . ?
C50 C49 C54 119.7(3) . . ?
C54 C49 P3 117.0(3) . . ?
C49 C50 C51 119.8(4) . . ?
C52 C51 C50 120.3(4) . . ?
C51 C52 C53 120.2(4) . . ?
C54 C53 C52 120.5(4) . . ?
C53 C54 C49 119.6(3) . . ?
C56 C55 P3 119.2(3) . . ?
C56 C55 C60 119.9(4) . . ?
C60 C55 P3 120.4(3) . . ?
C55 C56 C57 118.9(4) . . ?
C58 C57 C56 120.6(5) . . ?
C57 C58 C59 120.9(4) . . ?
C58 C59 C60 119.4(4) . . ?
C59 C60 C55 120.2(4) . . ?
C62 C61 P3 118.2(3) . . ?
C66 C61 P3 121.8(3) . . ?
C66 C61 C62 120.0(3) . . ?
C63 C62 C61 119.2(4) . . ?
C62 C63 C64 120.6(4) . . ?
C65 C64 C63 120.1(4) . . ?
C64 C65 C66 120.4(4) . . ?
C65 C66 C61 119.6(4) . . ?
C68 C67 P3 117.9(3) . . ?
C72 C67 P3 121.9(3) . . ?
C72 C67 C68 120.1(3) . . ?
C69 C68 C67 119.7(4) . . ?
C70 C69 C68 120.3(4) . . ?
C69 C70 C71 120.8(4) . . ?
C70 C71 C72 119.7(4) . . ?
C67 C72 C71 119.3(4) . . ?
N1 C74 C73 179.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
