#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/82/4308264.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4308264
loop_
_publ_author_name
'Nguyen Hung Huy'
'Ulrich Abram'
_publ_contact_author
;
      Ulrich Abram
      Free University of Berlin     
      Institute of Chemistry             
      Fabeckstrasse 34-36                     
      D-14195 Berlin         
      Germany                          
;
_publ_contact_author_email       abram@chemie.fu-berlin.de
_publ_contact_author_fax         '0049 (0)30 838 52676'
_publ_contact_author_phone       '0049 (0)30 838 54002'
_publ_section_title
;
Rhenium and Technetium Complexes with N,N-Dialkyl-N'-benzoylthioureas
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5310
_journal_page_last               5319
_journal_paper_doi               10.1021/ic070323x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C61 H49 Cl0 N6 O4 S3 Tc'
_chemical_formula_sum            'C61 H49 Cl0 N6 O4 S3 Tc'
_chemical_formula_weight         1124.24
_chemical_name_common            Tc(PhCONCSNPh2)3
_chemical_name_systematic
;
Tris(N-benzoyl-N',N'-diphenylthioureato_O,S)technetium(III) x MeOH
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.08(1)
_cell_angle_beta                 106.80(1)
_cell_angle_gamma                95.57(1)
_cell_formula_units_Z            2
_cell_length_a                   12.999(1)
_cell_length_b                   13.635(1)
_cell_length_c                   16.615(2)
_cell_measurement_reflns_used    16944
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.92
_cell_measurement_theta_min      2.06
_cell_volume                     2795.5(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Ortep
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1469
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24178
_diffrn_reflns_theta_full        26.86
_diffrn_reflns_theta_max         26.86
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0.5
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         11749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0823P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                5999
_reflns_number_total             11749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070323x-file001_8.cif
_cod_data_source_block           tcph2btu3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy atom' was changed to
'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2795.6(4)
_cod_database_code               4308264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tc Tc 0.64724(4) 0.76959(3) 0.74376(3) 0.03709(15) Uani 1 1 d . . .
S1 S 0.78242(12) 0.66645(10) 0.74943(10) 0.0447(4) Uani 1 1 d . . .
C2 C 0.8789(5) 0.7247(4) 0.7088(4) 0.0403(13) Uani 1 1 d . . .
N3 N 0.8841(4) 0.8120(3) 0.6774(3) 0.0392(11) Uani 1 1 d . . .
C4 C 0.8162(4) 0.8798(4) 0.6749(3) 0.0371(12) Uani 1 1 d . . .
O5 O 0.7340(3) 0.8779(2) 0.7013(2) 0.0409(9) Uani 1 1 d . . .
C31 C 0.8413(5) 0.9706(4) 0.6343(3) 0.0392(13) Uani 1 1 d . . .
C32 C 0.7706(5) 1.0425(4) 0.6215(4) 0.0486(15) Uani 1 1 d . . .
H32 H 0.7083 1.0340 0.6383 0.058 Uiso 1 1 calc R . .
C33 C 0.7935(6) 1.1271(4) 0.5835(5) 0.0612(18) Uani 1 1 d . . .
H33 H 0.7449 1.1741 0.5736 0.073 Uiso 1 1 calc R . .
C34 C 0.8872(6) 1.1422(4) 0.5604(5) 0.0590(18) Uani 1 1 d . . .
H34 H 0.9024 1.1993 0.5357 0.071 Uiso 1 1 calc R . .
C35 C 0.9586(6) 1.0710(4) 0.5746(4) 0.0542(17) Uani 1 1 d . . .
H35 H 1.0218 1.0806 0.5589 0.065 Uiso 1 1 calc R . .
C36 C 0.9368(5) 0.9855(4) 0.6120(4) 0.0479(15) Uani 1 1 d . . .
H36 H 0.9855 0.9387 0.6221 0.057 Uiso 1 1 calc R . .
N6 N 0.9643(4) 0.6726(3) 0.7103(3) 0.0421(11) Uani 1 1 d . . .
C41 C 1.0612(5) 0.7147(4) 0.6935(4) 0.0446(14) Uani 1 1 d . . .
C42 C 1.1005(5) 0.6620(4) 0.6375(4) 0.0514(16) Uani 1 1 d . . .
H42 H 1.0614 0.6039 0.6078 0.062 Uiso 1 1 calc R . .
C43 C 1.1985(5) 0.6966(5) 0.6260(5) 0.0599(18) Uani 1 1 d . . .
H43 H 1.2259 0.6614 0.5889 0.072 Uiso 1 1 calc R . .
C44 C 1.2545(6) 0.7820(5) 0.6692(6) 0.070(2) Uani 1 1 d . . .
H44 H 1.3208 0.8044 0.6618 0.084 Uiso 1 1 calc R . .
C45 C 1.2147(6) 0.8367(5) 0.7241(5) 0.071(2) Uani 1 1 d . . .
H45 H 1.2529 0.8963 0.7515 0.085 Uiso 1 1 calc R . .
C46 C 1.1188(5) 0.8022(5) 0.7375(5) 0.0571(17) Uani 1 1 d . . .
H46 H 1.0926 0.8369 0.7756 0.069 Uiso 1 1 calc R . .
C51 C 0.9607(5) 0.5677(4) 0.7242(4) 0.0478(15) Uani 1 1 d . . .
C52 C 0.8985(5) 0.4991(4) 0.6596(5) 0.0569(18) Uani 1 1 d . . .
H52 H 0.8557 0.5200 0.6098 0.068 Uiso 1 1 calc R . .
C53 C 0.9009(7) 0.3997(5) 0.6700(7) 0.077(3) Uani 1 1 d . . .
H53 H 0.8602 0.3525 0.6273 0.093 Uiso 1 1 calc R . .
C54 C 0.9655(8) 0.3715(6) 0.7456(8) 0.086(3) Uani 1 1 d . . .
H54 H 0.9661 0.3045 0.7534 0.104 Uiso 1 1 calc R . .
C55 C 1.0272(7) 0.4380(6) 0.8080(6) 0.084(3) Uani 1 1 d . . .
H55 H 1.0712 0.4169 0.8572 0.100 Uiso 1 1 calc R . .
C56 C 1.0243(6) 0.5405(5) 0.7981(5) 0.0642(19) Uani 1 1 d . . .
H56 H 1.0647 0.5878 0.8408 0.077 Uiso 1 1 calc R . .
S11 S 0.54095(12) 0.64173(10) 0.78255(9) 0.0419(4) Uani 1 1 d . . .
C12 C 0.4445(4) 0.5846(4) 0.6924(4) 0.0362(13) Uani 1 1 d . . .
N13 N 0.4252(4) 0.6042(3) 0.6126(3) 0.0369(10) Uani 1 1 d . . .
C14 C 0.4830(5) 0.6694(4) 0.5817(4) 0.0376(13) Uani 1 1 d . . .
O15 O 0.5678(3) 0.7278(3) 0.6194(2) 0.0418(9) Uani 1 1 d . . .
C61 C 0.4443(4) 0.6762(4) 0.4895(4) 0.0377(13) Uani 1 1 d . . .
C62 C 0.3844(5) 0.5951(4) 0.4352(4) 0.0465(15) Uani 1 1 d . . .
H62 H 0.3644 0.5377 0.4574 0.056 Uiso 1 1 calc R . .
C63 C 0.3549(5) 0.6000(5) 0.3494(4) 0.0527(16) Uani 1 1 d . . .
H63 H 0.3165 0.5454 0.3137 0.063 Uiso 1 1 calc R . .
C64 C 0.3821(5) 0.6857(5) 0.3160(4) 0.0563(17) Uani 1 1 d . . .
H64 H 0.3614 0.6889 0.2578 0.068 Uiso 1 1 calc R . .
C65 C 0.4401(5) 0.7670(5) 0.3685(4) 0.0540(16) Uani 1 1 d . . .
H65 H 0.4568 0.8252 0.3459 0.065 Uiso 1 1 calc R . .
C66 C 0.4728(5) 0.7614(4) 0.4542(4) 0.0421(13) Uani 1 1 d . . .
H66 H 0.5147 0.8151 0.4892 0.051 Uiso 1 1 calc R . .
N16 N 0.3786(4) 0.5068(3) 0.7065(3) 0.0392(11) Uani 1 1 d . . .
C71 C 0.3020(5) 0.4437(4) 0.6376(3) 0.0373(13) Uani 1 1 d . . .
C72 C 0.3377(5) 0.3941(4) 0.5766(4) 0.0422(14) Uani 1 1 d . . .
H72 H 0.4100 0.4042 0.5781 0.051 Uiso 1 1 calc R . .
C73 C 0.2658(5) 0.3309(4) 0.5153(4) 0.0443(14) Uani 1 1 d . . .
H73 H 0.2894 0.2993 0.4740 0.053 Uiso 1 1 calc R . .
C74 C 0.1591(5) 0.3129(4) 0.5130(4) 0.0450(14) Uani 1 1 d . . .
H74 H 0.1110 0.2689 0.4711 0.054 Uiso 1 1 calc R . .
C75 C 0.1240(5) 0.3614(4) 0.5739(4) 0.0496(15) Uani 1 1 d . . .
H75 H 0.0516 0.3511 0.5723 0.059 Uiso 1 1 calc R . .
C76 C 0.1967(5) 0.4250(4) 0.6372(4) 0.0442(14) Uani 1 1 d . . .
H76 H 0.1738 0.4549 0.6796 0.053 Uiso 1 1 calc R . .
C81 C 0.3834(5) 0.4791(4) 0.7888(4) 0.0417(14) Uani 1 1 d . . .
C82 C 0.3222(6) 0.5215(5) 0.8336(4) 0.0605(18) Uani 1 1 d . . .
H82 H 0.2817 0.5720 0.8125 0.073 Uiso 1 1 calc R . .
C83 C 0.3223(7) 0.4873(6) 0.9108(5) 0.076(2) Uani 1 1 d . . .
H83 H 0.2817 0.5154 0.9417 0.091 Uiso 1 1 calc R . .
C84 C 0.3810(8) 0.4132(6) 0.9416(5) 0.084(3) Uani 1 1 d . . .
H84 H 0.3804 0.3908 0.9934 0.101 Uiso 1 1 calc R . .
C85 C 0.4415(8) 0.3710(6) 0.8961(5) 0.084(3) Uani 1 1 d . . .
H85 H 0.4812 0.3198 0.9170 0.101 Uiso 1 1 calc R . .
C86 C 0.4432(6) 0.4042(5) 0.8208(4) 0.0631(19) Uani 1 1 d . . .
H86 H 0.4848 0.3763 0.7906 0.076 Uiso 1 1 calc R . .
S21 S 0.72769(13) 0.82808(10) 0.88548(10) 0.0459(4) Uani 1 1 d . . .
C22 C 0.6813(5) 0.9403(4) 0.9030(4) 0.0451(14) Uani 1 1 d . . .
N23 N 0.6069(4) 0.9868(3) 0.8507(3) 0.0439(11) Uani 1 1 d . . .
C24 C 0.5411(5) 0.9524(4) 0.7750(3) 0.0379(12) Uani 1 1 d . . .
O25 O 0.5373(3) 0.8696(3) 0.7338(2) 0.0413(9) Uani 1 1 d . . .
C91 C 0.4591(5) 1.0172(4) 0.7341(4) 0.0419(13) Uani 1 1 d . . .
C92 C 0.4034(5) 0.9990(4) 0.6500(4) 0.0515(16) Uani 1 1 d . . .
H92 H 0.4190 0.9475 0.6181 0.062 Uiso 1 1 calc R . .
C93 C 0.3232(6) 1.0576(5) 0.6120(5) 0.0611(18) Uani 1 1 d . . .
H93 H 0.2857 1.0459 0.5549 0.073 Uiso 1 1 calc R . .
C94 C 0.3005(6) 1.1332(5) 0.6610(5) 0.0647(19) Uani 1 1 d . . .
H94 H 0.2462 1.1715 0.6367 0.078 Uiso 1 1 calc R . .
C95 C 0.3566(6) 1.1522(4) 0.7445(5) 0.0572(17) Uani 1 1 d . . .
H95 H 0.3407 1.2037 0.7762 0.069 Uiso 1 1 calc R . .
C96 C 0.4355(6) 1.0967(4) 0.7816(4) 0.0518(16) Uani 1 1 d . . .
H96 H 0.4740 1.1108 0.8383 0.062 Uiso 1 1 calc R . .
N26 N 0.7249(5) 0.9863(3) 0.9816(3) 0.0519(13) Uani 1 1 d . . .
C101 C 0.6857(6) 1.0770(4) 1.0059(4) 0.0529(16) Uani 1 1 d . . .
C102 C 0.6177(8) 1.0740(5) 1.0535(6) 0.084(3) Uani 1 1 d . . .
H102 H 0.5931 1.0138 1.0695 0.101 Uiso 1 1 calc R . .
C103 C 0.5841(8) 1.1625(6) 1.0792(5) 0.083(3) Uani 1 1 d . . .
H103 H 0.5367 1.1612 1.1117 0.100 Uiso 1 1 calc R . .
C104 C 0.6200(8) 1.2463(5) 1.0568(5) 0.083(2) Uani 1 1 d . . .
H104 H 0.6006 1.3047 1.0765 0.099 Uiso 1 1 calc R . .
C105 C 0.6850(10) 1.2508(6) 1.0057(9) 0.130(5) Uani 1 1 d . . .
H105 H 0.7071 1.3111 0.9886 0.156 Uiso 1 1 calc R . .
C106 C 0.7179(9) 1.1631(5) 0.9794(7) 0.113(4) Uani 1 1 d . . .
H106 H 0.7616 1.1642 0.9438 0.135 Uiso 1 1 calc R . .
C111 C 0.8084(6) 0.9510(4) 1.0470(4) 0.0543(16) Uani 1 1 d . . .
C112 C 0.7852(7) 0.8765(6) 1.0919(5) 0.078(2) Uani 1 1 d . . .
H112 H 0.7153 0.8442 1.0785 0.094 Uiso 1 1 calc R . .
C113 C 0.8674(9) 0.8482(7) 1.1587(6) 0.091(3) Uani 1 1 d . . .
H113 H 0.8518 0.7971 1.1897 0.109 Uiso 1 1 calc R . .
C114 C 0.9687(9) 0.8947(6) 1.1783(5) 0.088(3) Uani 1 1 d . . .
H114 H 1.0234 0.8749 1.2220 0.105 Uiso 1 1 calc R . .
C115 C 0.9904(8) 0.9693(6) 1.1346(6) 0.100(3) Uani 1 1 d . . .
H115 H 1.0603 1.0019 1.1490 0.120 Uiso 1 1 calc R . .
C116 C 0.9105(8) 0.9991(5) 1.0682(6) 0.088(3) Uani 1 1 d . . .
H116 H 0.9266 1.0514 1.0385 0.106 Uiso 1 1 calc R . .
C121 C 0.2290(9) 0.5368(9) 0.1111(7) 0.043(3) Uani 0.50 1 d P . .
H12A H 0.2774 0.5962 0.1165 0.064 Uiso 0.50 1 calc PR . .
H12B H 0.2696 0.4810 0.1188 0.064 Uiso 0.50 1 calc PR . .
H12C H 0.1917 0.5408 0.1530 0.064 Uiso 0.50 1 calc PR . .
O122 O 0.1575(6) 0.5260(5) 0.0348(5) 0.0402(17) Uani 0.50 1 d P . .
H122 H 0.1184 0.4736 0.0291 0.060 Uiso 0.50 1 calc PR . .
O124 O -0.0048(8) 0.6360(7) -0.0016(7) 0.068(3) Uani 0.50 1 d P . .
H124 H 0.0534 0.6318 0.0334 0.102 Uiso 0.50 1 calc PR . .
C123 C -0.0134(12) 0.7239(8) -0.0144(9) 0.062(4) Uani 0.50 1 d P . .
H12D H 0.0320 0.7654 0.0337 0.093 Uiso 0.50 1 calc PR . .
H12E H -0.0873 0.7358 -0.0236 0.093 Uiso 0.50 1 calc PR . .
H12F H 0.0085 0.7386 -0.0634 0.093 Uiso 0.50 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc -1.4390 0.7593 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Tc O25 85.32(15) . . ?
O15 Tc O5 86.32(15) . . ?
O25 Tc O5 84.53(15) . . ?
O15 Tc S1 93.93(11) . . ?
O25 Tc S1 174.41(11) . . ?
O5 Tc S1 89.90(11) . . ?
O15 Tc S21 174.91(12) . . ?
O25 Tc S21 89.60(11) . . ?
O5 Tc S21 93.02(11) . . ?
S1 Tc S21 91.11(6) . . ?
O15 Tc S11 89.64(11) . . ?
O25 Tc S11 95.12(11) . . ?
O5 Tc S11 175.97(12) . . ?
S1 Tc S11 90.41(5) . . ?
S21 Tc S11 90.99(6) . . ?
C2 S1 Tc 108.87(19) . . ?
N3 C2 N6 114.7(5) . . ?
N3 C2 S1 130.6(4) . . ?
N6 C2 S1 114.7(4) . . ?
C2 N3 C4 126.5(5) . . ?
O5 C4 N3 129.4(5) . . ?
O5 C4 C31 116.0(5) . . ?
N3 C4 C31 114.6(5) . . ?
C4 O5 Tc 133.8(3) . . ?
C32 C31 C36 119.8(5) . . ?
C32 C31 C4 119.6(5) . . ?
C36 C31 C4 120.5(5) . . ?
C31 C32 C33 119.9(6) . . ?
C34 C33 C32 120.8(6) . . ?
C33 C34 C35 119.1(6) . . ?
C34 C35 C36 120.8(6) . . ?
C31 C36 C35 119.5(6) . . ?
C2 N6 C41 123.2(4) . . ?
C2 N6 C51 121.9(5) . . ?
C41 N6 C51 114.8(4) . . ?
C42 C41 C46 120.6(5) . . ?
C42 C41 N6 118.4(5) . . ?
C46 C41 N6 120.7(5) . . ?
C43 C42 C41 119.5(6) . . ?
C44 C43 C42 119.7(6) . . ?
C43 C44 C45 121.4(6) . . ?
C46 C45 C44 119.6(6) . . ?
C45 C46 C41 119.2(6) . . ?
C56 C51 C52 122.4(6) . . ?
C56 C51 N6 118.5(6) . . ?
C52 C51 N6 118.9(6) . . ?
C53 C52 C51 119.3(8) . . ?
C52 C53 C54 118.6(8) . . ?
C55 C54 C53 122.2(7) . . ?
C54 C55 C56 119.4(8) . . ?
C51 C56 C55 118.1(8) . . ?
C12 S11 Tc 108.98(18) . . ?
N13 C12 N16 115.2(5) . . ?
N13 C12 S11 130.2(4) . . ?
N16 C12 S11 114.6(4) . . ?
C12 N13 C14 126.9(5) . . ?
O15 C14 N13 129.8(5) . . ?
O15 C14 C61 114.1(5) . . ?
N13 C14 C61 116.1(5) . . ?
C14 O15 Tc 133.5(3) . . ?
C66 C61 C62 118.4(5) . . ?
C66 C61 C14 120.6(5) . . ?
C62 C61 C14 120.9(5) . . ?
C63 C62 C61 120.4(5) . . ?
C62 C63 C64 120.2(6) . . ?
C63 C64 C65 120.3(6) . . ?
C66 C65 C64 119.7(6) . . ?
C65 C66 C61 120.9(5) . . ?
C12 N16 C81 122.9(4) . . ?
C12 N16 C71 121.9(4) . . ?
C81 N16 C71 115.2(4) . . ?
C76 C71 C72 119.7(5) . . ?
C76 C71 N16 119.6(5) . . ?
C72 C71 N16 120.3(5) . . ?
C73 C72 C71 119.5(5) . . ?
C72 C73 C74 121.3(5) . . ?
C73 C74 C75 119.1(5) . . ?
C76 C75 C74 120.1(5) . . ?
C71 C76 C75 120.1(5) . . ?
C86 C81 C82 120.2(6) . . ?
C86 C81 N16 119.4(5) . . ?
C82 C81 N16 120.2(6) . . ?
C81 C82 C83 118.7(7) . . ?
C84 C83 C82 120.7(7) . . ?
C83 C84 C85 120.1(7) . . ?
C86 C85 C84 120.0(8) . . ?
C85 C86 C81 120.3(7) . . ?
C22 S21 Tc 108.4(2) . . ?
N23 C22 N26 115.1(5) . . ?
N23 C22 S21 129.3(4) . . ?
N26 C22 S21 115.5(5) . . ?
C24 N23 C22 127.6(5) . . ?
O25 C24 N23 128.4(5) . . ?
O25 C24 C91 115.7(5) . . ?
N23 C24 C91 115.9(5) . . ?
C24 O25 Tc 132.0(4) . . ?
C92 C91 C96 119.2(6) . . ?
C92 C91 C24 120.2(5) . . ?
C96 C91 C24 120.6(6) . . ?
C91 C92 C93 120.3(6) . . ?
C94 C93 C92 118.8(7) . . ?
C95 C94 C93 121.0(7) . . ?
C96 C95 C94 120.6(6) . . ?
C95 C96 C91 120.0(7) . . ?
C22 N26 C111 124.4(5) . . ?
C22 N26 C101 120.4(5) . . ?
C111 N26 C101 115.1(5) . . ?
C102 C101 C106 120.7(6) . . ?
C102 C101 N26 120.2(6) . . ?
C106 C101 N26 119.1(6) . . ?
C101 C102 C103 119.5(7) . . ?
C104 C103 C102 119.5(7) . . ?
C103 C104 C105 122.1(7) . . ?
C104 C105 C106 118.7(8) . . ?
C101 C106 C105 119.4(8) . . ?
C112 C111 C116 119.9(8) . . ?
C112 C111 N26 121.0(7) . . ?
C116 C111 N26 118.9(6) . . ?
C111 C112 C113 119.5(9) . . ?
C114 C113 C112 120.4(9) . . ?
C115 C114 C113 119.6(9) . . ?
C114 C115 C116 121.2(9) . . ?
C111 C116 C115 119.3(8) . . ?
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
Tc O15 2.046(4) . ?
Tc O25 2.048(4) . ?
Tc O5 2.049(3) . ?
Tc S1 2.3394(16) . ?
Tc S21 2.3425(16) . ?
Tc S11 2.3519(14) . ?
S1 C2 1.735(6) . ?
C2 N3 1.329(7) . ?
C2 N6 1.370(7) . ?
N3 C4 1.333(7) . ?
C4 O5 1.266(6) . ?
C4 C31 1.494(7) . ?
C31 C32 1.390(8) . ?
C31 C36 1.394(8) . ?
C32 C33 1.392(8) . ?
C33 C34 1.380(9) . ?
C34 C35 1.390(9) . ?
C35 C36 1.394(8) . ?
N6 C41 1.440(7) . ?
N6 C51 1.460(7) . ?
C41 C42 1.384(8) . ?
C41 C46 1.392(8) . ?
C42 C43 1.383(8) . ?
C43 C44 1.359(10) . ?
C44 C45 1.389(10) . ?
C45 C46 1.373(9) . ?
C51 C56 1.359(10) . ?
C51 C52 1.387(9) . ?
C52 C53 1.377(9) . ?
C53 C54 1.392(13) . ?
C54 C55 1.348(13) . ?
C55 C56 1.420(10) . ?
S11 C12 1.738(6) . ?
C12 N13 1.323(7) . ?
C12 N16 1.371(6) . ?
N13 C14 1.327(6) . ?
C14 O15 1.273(6) . ?
C14 C61 1.480(8) . ?
C61 C66 1.395(7) . ?
C61 C62 1.401(8) . ?
C62 C63 1.371(8) . ?
C63 C64 1.379(9) . ?
C64 C65 1.382(9) . ?
C65 C66 1.372(8) . ?
N16 C81 1.425(7) . ?
N16 C71 1.453(7) . ?
C71 C76 1.366(8) . ?
C71 C72 1.399(7) . ?
C72 C73 1.362(8) . ?
C73 C74 1.374(8) . ?
C74 C75 1.387(8) . ?
C75 C76 1.386(8) . ?
C81 C86 1.379(9) . ?
C81 C82 1.380(8) . ?
C82 C83 1.388(10) . ?
C83 C84 1.358(12) . ?
C84 C85 1.381(12) . ?
C85 C86 1.359(10) . ?
S21 C22 1.738(6) . ?
C22 N23 1.337(8) . ?
C22 N26 1.355(7) . ?
N23 C24 1.330(7) . ?
C24 O25 1.278(6) . ?
C24 C91 1.485(8) . ?
C91 C92 1.371(8) . ?
C91 C96 1.416(8) . ?
C92 C93 1.400(9) . ?
C93 C94 1.386(10) . ?
C94 C95 1.364(10) . ?
C95 C96 1.356(9) . ?
N26 C111 1.438(8) . ?
N26 C101 1.462(7) . ?
C101 C102 1.345(9) . ?
C101 C106 1.347(10) . ?
C102 C103 1.408(10) . ?
C103 C104 1.305(10) . ?
C104 C105 1.360(12) . ?
C105 C106 1.398(11) . ?
C111 C112 1.354(9) . ?
C111 C116 1.360(11) . ?
C112 C113 1.400(12) . ?
C113 C114 1.346(13) . ?
C114 C115 1.335(12) . ?
C115 C116 1.390(12) . ?
C121 O122 1.328(13) . ?
O124 C123 1.238(13) . ?
