#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:52:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179267 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/87/4318754.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_4318754
loop_
_publ_author_name
'Evan Freiberg'
'William M. Davis'
'Terrence Nicholson'
'Alan Davison'
'Alun G. Jones'
_publ_section_title
;
 Reduction of the Pertechnetate Anion with Bidentate Phosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5667
_journal_page_last               5674
_journal_paper_doi               10.1021/ic020032i
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '[TcCl2(dppmO)2](PF6)'
_chemical_formula_sum            'C50 H44 Cl2 F6 O2 P5 Tc'
_chemical_formula_weight         1114.60
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   35.3200(11)
_cell_length_b                   11.5242(4)
_cell_length_c                   42.0610(12)
_cell_measurement_temperature    183(2)
_cell_volume                     16830.2(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            27277
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       parallelpip
_exptl_crystal_F_000             6792
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.175
_refine_ls_goodness_of_fit_obs   1.221
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         9043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_restrained_S_obs      1.221
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_obs          0.0810
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0680P)²+196.5097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1960
_refine_ls_wR_factor_obs         0.1858
_reflns_number_observed          7827
_reflns_number_total             9045
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020032i_5.cif
_cod_data_source_block           99180
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+196.5097P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+196.5097P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Tc1 Tc 0.34223(2) 0.23919(6) 0.15684(2) 0.0345(3) Uani 1 d . .
Tc2 Tc 0.5000 0.0000 0.0000 0.0446(4) Uani 1 d S .
Cl1A Cl 0.30983(7) 0.3932(2) 0.17716(5) 0.0461(6) Uani 1 d . .
Cl1B Cl 0.49938(8) 0.1421(2) 0.03927(6) 0.0575(7) Uani 1 d . .
Cl2A Cl 0.37432(7) 0.0889(2) 0.13648(6) 0.0487(6) Uani 1 d . .
P1 P 0.13119(8) 0.0596(3) 0.11357(7) 0.0582(8) Uani 1 d . .
P1B P 0.49428(8) -0.2159(2) 0.04668(6) 0.0478(7) Uani 1 d . .
P1A P 0.39618(7) 0.2894(2) 0.20132(6) 0.0371(6) Uani 1 d . .
P2 P 0.5000 0.6451(3) 0.2500 0.0641(12) Uani 1 d S .
P2A P 0.40295(7) 0.4372(2) 0.14580(6) 0.0363(6) Uani 1 d . .
P2B P 0.56011(8) -0.0876(2) 0.02800(6) 0.0465(7) Uani 1 d . .
P3A P 0.28071(7) 0.2174(2) 0.11613(6) 0.0412(6) Uani 1 d . .
P4A P 0.27433(7) 0.0784(2) 0.17495(6) 0.0427(7) Uani 1 d . .
F11 F 0.1608(2) 0.0454(9) 0.1465(2) 0.116(3) Uani 1 d . .
F12 F 0.1639(3) 0.0395(15) 0.0952(2) 0.197(7) Uani 1 d . .
F13 F 0.1217(6) -0.0624(8) 0.1138(4) 0.269(9) Uani 1 d . .
F14 F 0.1443(5) 0.1870(10) 0.1153(3) 0.218(6) Uani 1 d . .
F15 F 0.1008(2) 0.0881(14) 0.1335(2) 0.192(6) Uani 1 d . .
F16 F 0.1029(2) 0.0823(10) 0.0820(2) 0.146(4) Uani 1 d . .
F21 F 0.5000 0.5165(14) 0.2500 0.224(12) Uani 0.80 d SP .
F22 F 0.5102(4) 0.7551(14) 0.2324(4) 0.183(7) Uani 0.80 d P .
F23 F 0.4571(3) 0.6423(9) 0.2330(3) 0.170(5) Uani 1 d . .
F24 F 0.5119(7) 0.6121(26) 0.2189(4) 0.264(11) Uani 0.80 d P .
O1B O 0.4735(2) -0.1170(6) 0.02769(14) 0.051(2) Uani 1 d . .
O1A O 0.3700(2) 0.3590(5) 0.13056(13) 0.042(2) Uani 1 d . .
O2A O 0.3154(2) 0.1212(5) 0.18409(15) 0.048(2) Uani 1 d . .
C1A C 0.4080(3) 0.4367(7) 0.1891(2) 0.036(2) Uani 1 d . .
H1AA H 0.3904(3) 0.4942(7) 0.1961(2) 0.043 Uiso 1 calc R .
H1AB H 0.4348(3) 0.4571(7) 0.1993(2) 0.043 Uiso 1 calc R .
C1B C 0.5424(3) -0.2310(8) 0.0378(2) 0.045(2) Uani 1 d . .
H1BA H 0.5419(3) -0.2843(8) 0.0192(2) 0.053 Uiso 1 calc R .
H1BB H 0.5599(3) -0.2642(8) 0.0567(2) 0.053 Uiso 1 calc R .
C2A C 0.2485(2) 0.1677(8) 0.1428(2) 0.039(2) Uani 1 d . .
H2AA H 0.2373(2) 0.2356(8) 0.1522(2) 0.047 Uiso 1 calc R .
H2AB H 0.2271(2) 0.1225(8) 0.1301(2) 0.047 Uiso 1 calc R .
C11B C 0.4679(3) -0.3476(8) 0.0356(2) 0.047(3) Uani 1 d . .
C11A C 0.4402(3) 0.2053(8) 0.2055(2) 0.043(2) Uani 1 d . .
C12B C 0.4608(3) -0.3764(9) 0.0033(3) 0.068(3) Uani 1 d . .
H12A H 0.4715(3) -0.3315(9) -0.0118(3) 0.082 Uiso 1 calc R .
C12A C 0.4365(3) 0.0840(9) 0.2069(2) 0.063(3) Uani 1 d . .
H12B H 0.4118(3) 0.0491(9) 0.2051(2) 0.075 Uiso 1 calc R .
C13A C 0.4696(4) 0.0159(10) 0.2108(3) 0.068(3) Uani 1 d . .
H13A H 0.4678(4) -0.0658(10) 0.2130(3) 0.081 Uiso 1 calc R .
C13B C 0.4372(4) -0.4743(12) -0.0073(3) 0.089(4) Uani 1 d . .
H13B H 0.4297(4) -0.4910(12) -0.0296(3) 0.106 Uiso 1 calc R .
C14A C 0.5042(4) 0.0658(12) 0.2114(2) 0.070(4) Uani 1 d . .
H14A H 0.5260(4) 0.0167(12) 0.2129(2) 0.084 Uiso 1 calc R .
C14B C 0.4257(4) -0.5428(12) 0.0153(4) 0.079(4) Uani 1 d . .
H14B H 0.4111(4) -0.6106(12) 0.0084(4) 0.095 Uiso 1 calc R .
C15A C 0.5099(3) 0.1840(13) 0.2099(2) 0.069(3) Uani 1 d . .
H15A H 0.5348(3) 0.2165(13) 0.2108(2) 0.083 Uiso 1 calc R .
C15B C 0.4340(4) -0.5185(12) 0.0463(3) 0.099(5) Uani 1 d . .
H15C H 0.4257(4) -0.5691(12) 0.0615(3) 0.118 Uiso 1 calc R .
C16A C 0.4763(3) 0.2544(10) 0.2070(2) 0.057(3) Uani 1 d . .
H16A H 0.4787(3) 0.3364(10) 0.2060(2) 0.068 Uiso 1 calc R .
C16B C 0.4547(4) -0.4197(11) 0.0570(3) 0.092(4) Uani 1 d . .
H16B H 0.4598(4) -0.4018(11) 0.0794(3) 0.110 Uiso 1 calc R .
C21A C 0.3873(2) 0.3059(8) 0.2426(2) 0.038(2) Uani 1 d . .
C21B C 0.4989(3) -0.1934(8) 0.0887(2) 0.046(3) Uani 1 d . .
C22B C 0.5197(3) -0.2732(9) 0.1110(3) 0.054(3) Uani 1 d . .
H22A H 0.5299(3) -0.3420(9) 0.1034(3) 0.065 Uiso 1 calc R .
C22A C 0.3687(3) 0.2175(10) 0.2550(3) 0.066(3) Uani 1 d . .
H22B H 0.3603(3) 0.1512(10) 0.2422(3) 0.079 Uiso 1 calc R .
C23A C 0.3622(4) 0.2253(12) 0.2868(3) 0.085(4) Uani 1 d . .
H23A H 0.3491(4) 0.1647(12) 0.2956(3) 0.102 Uiso 1 calc R .
C23B C 0.5251(3) -0.2514(11) 0.1430(3) 0.064(3) Uani 1 d . .
H23B H 0.5396(3) -0.3041(11) 0.1578(3) 0.076 Uiso 1 calc R .
C24A C 0.3747(4) 0.3207(13) 0.3050(3) 0.079(4) Uani 1 d . .
H24A H 0.3705(4) 0.3256(13) 0.3266(3) 0.094 Uiso 1 calc R .
C24B C 0.5097(4) -0.1536(11) 0.1543(3) 0.074(3) Uani 1 d . .
H24B H 0.5129(4) -0.1407(11) 0.1770(3) 0.088 Uiso 1 calc R .
C25A C 0.3930(4) 0.4074(11) 0.2929(3) 0.073(3) Uani 1 d . .
H25A H 0.4009(4) 0.4736(11) 0.3059(3) 0.088 Uiso 1 calc R .
C25B C 0.4900(4) -0.0748(10) 0.1333(3) 0.078(4) Uani 1 d . .
H25B H 0.4800(4) -0.0061(10) 0.1411(3) 0.093 Uiso 1 calc R .
C26A C 0.4007(3) 0.4021(10) 0.2614(2) 0.062(3) Uani 1 d . .
H26A H 0.4147(3) 0.4621(10) 0.2531(2) 0.074 Uiso 1 calc R .
C26B C 0.4847(3) -0.0965(10) 0.1004(3) 0.069(3) Uani 1 d . .
H26B H 0.4709(3) -0.0422(10) 0.0857(3) 0.083 Uiso 1 calc R .
C31A C 0.4475(3) 0.3919(8) 0.1352(2) 0.042(2) Uani 1 d . .
C31B C 0.5834(3) -0.0194(8) 0.0659(2) 0.045(2) Uani 1 d . .
C32A C 0.4490(3) 0.2858(9) 0.1200(2) 0.061(3) Uani 1 d . .
H32B H 0.4264(3) 0.2402(9) 0.1138(2) 0.073 Uiso 1 calc R .
C32B C 0.5920(3) -0.0789(12) 0.0942(3) 0.076(4) Uani 1 d . .
H32A H 0.5866(3) -0.1596(12) 0.0946(3) 0.091 Uiso 1 calc R .
C33A C 0.4850(4) 0.2473(11) 0.1139(3) 0.079(4) Uani 1 d . .
H33A H 0.4870(4) 0.1731(11) 0.1045(3) 0.094 Uiso 1 calc R .
C33B C 0.6088(4) -0.0209(16) 0.1230(3) 0.104(5) Uani 1 d . .
H33B H 0.6141(4) -0.0606(16) 0.1431(3) 0.125 Uiso 1 calc R .
C34A C 0.5169(4) 0.3156(11) 0.1215(3) 0.081(4) Uani 1 d . .
H34A H 0.5407(4) 0.2895(11) 0.1165(3) 0.097 Uiso 1 calc R .
C34B C 0.6172(5) 0.0951(17) 0.1208(4) 0.106(5) Uani 1 d . .
H34B H 0.6296(5) 0.1342(17) 0.1397(4) 0.127 Uiso 1 calc R .
C35A C 0.5153(3) 0.4191(11) 0.1359(3) 0.070(3) Uani 1 d . .
H35A H 0.5378(3) 0.4660(11) 0.1408(3) 0.085 Uiso 1 calc R .
C35B C 0.6089(4) 0.1554(12) 0.0931(4) 0.088(4) Uani 1 d . .
H35B H 0.6141(4) 0.2362(12) 0.0928(4) 0.106 Uiso 1 calc R .
C36A C 0.4806(3) 0.4578(9) 0.1438(2) 0.054(3) Uani 1 d . .
H36A H 0.4798(3) 0.5290(9) 0.1550(2) 0.065 Uiso 1 calc R .
C36B C 0.5924(3) 0.0976(10) 0.0652(3) 0.066(3) Uani 1 d . .
H36B H 0.5872(3) 0.1386(10) 0.0453(3) 0.080 Uiso 1 calc R .
C41A C 0.3943(3) 0.5856(8) 0.1322(2) 0.042(2) Uani 1 d . .
C41B C 0.5994(3) -0.1249(9) 0.0071(2) 0.054(3) Uani 1 d . .
C42A C 0.3746(3) 0.6023(9) 0.1013(3) 0.059(3) Uani 1 d . .
H42A H 0.3654(3) 0.5375(9) 0.0882(3) 0.070 Uiso 1 calc R .
C42B C 0.5987(4) -0.0964(11) -0.0242(3) 0.077(4) Uani 1 d . .
H42B H 0.5785(4) -0.0485(11) -0.0351(3) 0.092 Uiso 1 calc R .
C43A C 0.3681(3) 0.7159(9) 0.0890(3) 0.061(3) Uani 1 d . .
H43A H 0.3536(3) 0.7288(9) 0.0680(3) 0.073 Uiso 1 calc R .
C43B C 0.6262(6) -0.1346(17) -0.0407(4) 0.113(6) Uani 1 d . .
H43B H 0.6245(6) -0.1135(17) -0.0627(4) 0.136 Uiso 1 calc R .
C44A C 0.3830(4) 0.8061(10) 0.1078(3) 0.076(4) Uani 1 d . .
H44A H 0.3795(4) 0.8827(10) 0.0995(3) 0.092 Uiso 1 calc R .
C44B C 0.6557(5) -0.2014(19) -0.0265(5) 0.126(7) Uani 1 d . .
H44B H 0.6749(5) -0.2261(19) -0.0381(5) 0.151 Uiso 1 calc R .
C45A C 0.4031(3) 0.7890(9) 0.1387(3) 0.067(3) Uani 1 d . .
H45D H 0.4131(3) 0.8541(9) 0.1514(3) 0.080 Uiso 1 calc R .
C45B C 0.6574(4) -0.2339(15) 0.0062(4) 0.110(5) Uani 1 d . .
H45A H 0.6776(4) -0.2823(15) 0.0168(4) 0.132 Uiso 1 calc R .
C46A C 0.4090(3) 0.6787(8) 0.1516(2) 0.054(3) Uani 1 d . .
H46A H 0.4226(3) 0.6669(8) 0.1730(2) 0.065 Uiso 1 calc R .
C46B C 0.6293(3) -0.1941(11) 0.0222(3) 0.073(3) Uani 1 d . .
H46B H 0.6305(3) -0.2147(11) 0.0442(3) 0.087 Uiso 1 calc R .
C51A C 0.2744(2) 0.1162(8) 0.0824(2) 0.040(2) Uani 1 d . .
C52A C 0.2898(3) 0.0054(9) 0.0863(3) 0.052(3) Uani 1 d . .
H52A H 0.3048(3) -0.0162(9) 0.1065(3) 0.062 Uiso 1 calc R .
C53A C 0.2839(3) -0.0746(10) 0.0613(3) 0.068(3) Uani 1 d . .
H53A H 0.2933(3) -0.1515(10) 0.0652(3) 0.081 Uiso 1 calc R .
C54A C 0.2655(4) -0.0458(12) 0.0323(3) 0.084(4) Uani 1 d . .
H54A H 0.2621(4) -0.1008(12) 0.0152(3) 0.100 Uiso 1 calc R .
C55A C 0.2509(4) 0.0685(14) 0.0269(3) 0.095(4) Uani 1 d . .
H55A H 0.2379(4) 0.0911(14) 0.0060(3) 0.114 Uiso 1 calc R .
C56A C 0.2559(4) 0.1477(11) 0.0525(3) 0.080(4) Uani 1 d . .
H56A H 0.2462(4) 0.2244(11) 0.0489(3) 0.096 Uiso 1 calc R .
C61A C 0.2594(3) 0.3511(8) 0.0976(2) 0.042(2) Uani 1 d . .
C62A C 0.2832(3) 0.4250(8) 0.0847(2) 0.055(3) Uani 1 d . .
H62A H 0.3099(3) 0.4087(8) 0.0868(2) 0.066 Uiso 1 calc R .
C63A C 0.2676(4) 0.5236(10) 0.0685(3) 0.077(4) Uani 1 d . .
H63A H 0.2839(4) 0.5751(10) 0.0597(3) 0.092 Uiso 1 calc R .
C64A C 0.2288(4) 0.5487(10) 0.0650(3) 0.067(3) Uani 1 d . .
H64A H 0.2186(4) 0.6156(10) 0.0532(3) 0.080 Uiso 1 calc R .
C65A C 0.2052(3) 0.4777(10) 0.0784(3) 0.069(3) Uani 1 d . .
H65A H 0.1786(3) 0.4960(10) 0.0764(3) 0.083 Uiso 1 calc R .
C66A C 0.2201(3) 0.3776(9) 0.0952(3) 0.062(3) Uani 1 d . .
H66A H 0.2038(3) 0.3283(9) 0.1048(3) 0.074 Uiso 1 calc R .
C71A C 0.2735(3) -0.0709(8) 0.1617(2) 0.042(2) Uani 1 d . .
C72A C 0.3066(3) -0.1362(9) 0.1705(2) 0.049(3) Uani 1 d . .
H72A H 0.3292(3) -0.1032(9) 0.1829(2) 0.059 Uiso 1 calc R .
C73A C 0.3058(4) -0.2530(10) 0.1607(3) 0.070(3) Uani 1 d . .
H73A H 0.3285(4) -0.2986(10) 0.1659(3) 0.084 Uiso 1 calc R .
C74A C 0.2729(4) -0.3019(10) 0.1438(3) 0.074(3) Uani 1 d . .
H74A H 0.2731(4) -0.3805(10) 0.1369(3) 0.089 Uiso 1 calc R .
C75A C 0.2398(4) -0.2384(11) 0.1366(3) 0.077(4) Uani 1 d . .
H75A H 0.2168(4) -0.2746(11) 0.1258(3) 0.093 Uiso 1 calc R .
C76A C 0.2391(3) -0.1220(10) 0.1447(3) 0.064(3) Uani 1 d . .
H76A H 0.2162(3) -0.0776(10) 0.1391(3) 0.076 Uiso 1 calc R .
C81A C 0.2518(3) 0.0896(8) 0.2094(2) 0.046(2) Uani 1 d . .
C82A C 0.2639(4) 0.1769(10) 0.2315(3) 0.075(3) Uani 1 d . .
H82A H 0.2833(4) 0.2306(10) 0.2284(3) 0.090 Uiso 1 calc R .
C83A C 0.2458(5) 0.1825(12) 0.2592(3) 0.094(4) Uani 1 d . .
H83A H 0.2533(5) 0.2424(12) 0.2746(3) 0.112 Uiso 1 calc R .
C84A C 0.2184(4) 0.1064(13) 0.2645(3) 0.081(4) Uani 1 d . .
H84B H 0.2075(4) 0.1112(13) 0.2835(3) 0.097 Uiso 1 calc R .
C85A C 0.2069(3) 0.0222(11) 0.2419(3) 0.073(3) Uani 1 d . .
H85A H 0.1874(3) -0.0312(11) 0.2450(3) 0.087 Uiso 1 calc R .
C86A C 0.2229(3) 0.0141(10) 0.2149(3) 0.063(3) Uani 1 d . .
H86A H 0.2142(3) -0.0447(10) 0.1995(3) 0.076 Uiso 1 calc R .
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'
F F 0.0171 0.0103 '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'
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'
O O 0.0106 0.0060 '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
O2A Tc1 O1A 178.6(2) . . ?
O2A Tc1 Cl2A 91.0(2) . . ?
O1A Tc1 Cl2A 89.4(2) . . ?
O2A Tc1 Cl1A 89.5(2) . . ?
O1A Tc1 Cl1A 90.0(2) . . ?
Cl2A Tc1 Cl1A 179.44(9) . . ?
O2A Tc1 P1A 95.7(2) . . ?
O1A Tc1 P1A 82.9(2) . . ?
Cl2A Tc1 P1A 95.33(9) . . ?
Cl1A Tc1 P1A 84.71(8) . . ?
O2A Tc1 P3A 83.6(2) . . ?
O1A Tc1 P3A 97.7(2) . . ?
Cl2A Tc1 P3A 95.37(9) . . ?
Cl1A Tc1 P3A 84.59(8) . . ?
P1A Tc1 P3A 169.28(8) . . ?
O1B Tc2 O1B 180.0 . 5_655 ?
O1B Tc2 Cl1B 89.7(2) . . ?
O1B Tc2 Cl1B 90.3(2) 5_655 . ?
O1B Tc2 Cl1B 90.3(2) . 5_655 ?
O1B Tc2 Cl1B 89.7(2) 5_655 5_655 ?
Cl1B Tc2 Cl1B 180.0 . 5_655 ?
O1B Tc2 P2B 95.5(2) . 5_655 ?
O1B Tc2 P2B 84.5(2) 5_655 5_655 ?
Cl1B Tc2 P2B 86.06(9) . 5_655 ?
Cl1B Tc2 P2B 93.94(9) 5_655 5_655 ?
O1B Tc2 P2B 84.5(2) . . ?
O1B Tc2 P2B 95.5(2) 5_655 . ?
Cl1B Tc2 P2B 93.95(9) . . ?
Cl1B Tc2 P2B 86.05(9) 5_655 . ?
P2B Tc2 P2B 179.995(1) 5_655 . ?
F13 P1 F15 91.1(10) . . ?
F13 P1 F12 93.1(10) . . ?
F15 P1 F12 174.8(8) . . ?
F13 P1 F16 93.2(7) . . ?
F15 P1 F16 91.6(5) . . ?
F12 P1 F16 91.2(5) . . ?
F13 P1 F14 175.4(9) . . ?
F15 P1 F14 90.3(9) . . ?
F12 P1 F14 85.3(9) . . ?
F16 P1 F14 91.1(7) . . ?
F13 P1 F11 90.7(7) . . ?
F15 P1 F11 87.6(5) . . ?
F12 P1 F11 89.3(5) . . ?
F16 P1 F11 176.0(6) . . ?
F14 P1 F11 85.0(6) . . ?
O1B P1B C21B 111.5(4) . . ?
O1B P1B C11B 108.9(4) . . ?
C21B P1B C11B 109.4(5) . . ?
O1B P1B C1B 110.3(4) . . ?
C21B P1B C1B 107.7(5) . . ?
C11B P1B C1B 109.0(4) . . ?
C11A P1A C21A 104.9(4) . . ?
C11A P1A C1A 106.6(4) . . ?
C21A P1A C1A 104.8(4) . . ?
C11A P1A Tc1 118.4(3) . . ?
C21A P1A Tc1 119.8(3) . . ?
C1A P1A Tc1 100.8(3) . . ?
F21 P2 F24 75.3(12) . 2_655 ?
F21 P2 F24 75.3(12) . . ?
F24 P2 F24 150.6(23) 2_655 . ?
F21 P2 F22 145.2(7) . 2_655 ?
F24 P2 F22 70.2(11) 2_655 2_655 ?
F24 P2 F22 139.1(16) . 2_655 ?
F21 P2 F22 145.2(7) . . ?
F24 P2 F22 139.1(16) 2_655 . ?
F24 P2 F22 70.2(11) . . ?
F22 P2 F22 69.6(14) 2_655 . ?
F21 P2 F23 88.8(4) . . ?
F24 P2 F23 89.4(10) 2_655 . ?
F24 P2 F23 90.0(10) . . ?
F22 P2 F23 86.8(7) 2_655 . ?
F22 P2 F23 95.2(7) . . ?
F21 P2 F23 88.8(4) . 2_655 ?
F24 P2 F23 90.0(10) 2_655 2_655 ?
F24 P2 F23 89.4(10) . 2_655 ?
F22 P2 F23 95.2(7) 2_655 2_655 ?
F22 P2 F23 86.8(7) . 2_655 ?
F23 P2 F23 177.6(9) . 2_655 ?
O1A P2A C31A 111.2(4) . . ?
O1A P2A C1A 110.7(4) . . ?
C31A P2A C1A 108.9(4) . . ?
O1A P2A C41A 110.8(4) . . ?
C31A P2A C41A 107.5(4) . . ?
C1A P2A C41A 107.6(4) . . ?
C41B P2B C31B 105.0(4) . . ?
C41B P2B C1B 102.4(4) . . ?
C31B P2B C1B 107.9(4) . . ?
C41B P2B Tc2 122.3(3) . . ?
C31B P2B Tc2 117.0(3) . . ?
C1B P2B Tc2 100.3(3) . . ?
C51A P3A C61A 103.1(4) . . ?
C51A P3A C2A 106.0(4) . . ?
C61A P3A C2A 105.8(4) . . ?
C51A P3A Tc1 124.1(3) . . ?
C61A P3A Tc1 116.2(3) . . ?
C2A P3A Tc1 99.8(3) . . ?
O2A P4A C81A 108.7(4) . . ?
O2A P4A C71A 110.4(4) . . ?
C81A P4A C71A 109.6(4) . . ?
O2A P4A C2A 109.5(4) . . ?
C81A P4A C2A 109.1(4) . . ?
C71A P4A C2A 109.5(4) . . ?
P2 F22 F24 53.7(7) . . ?
P2 F22 F22 55.2(7) . 2_655 ?
F24 F22 F22 108.6(9) . 2_655 ?
P2 F24 F22 56.2(9) . . ?
P1B O1B Tc2 123.8(4) . . ?
P2A O1A Tc1 124.0(3) . . ?
P4A O2A Tc1 125.2(4) . . ?
P2A C1A P1A 107.4(4) . . ?
P1B C1B P2B 109.2(5) . . ?
P4A C2A P3A 110.5(4) . . ?
C16B C11B C12B 118.6(10) . . ?
C16B C11B P1B 124.4(8) . . ?
C12B C11B P1B 117.0(8) . . ?
C16A C11A C12A 119.7(10) . . ?
C16A C11A P1A 123.5(8) . . ?
C12A C11A P1A 116.8(8) . . ?
C11B C12B C13B 119.5(11) . . ?
C13A C12A C11A 118.8(11) . . ?
C14A C13A C12A 120.0(11) . . ?
C14B C13B C12B 118.5(12) . . ?
C13A C14A C15A 124.1(11) . . ?
C15B C14B C13B 122.1(12) . . ?
C14A C15A C16A 116.2(12) . . ?
C14B C15B C16B 120.4(12) . . ?
C11A C16A C15A 121.0(11) . . ?
C11B C16B C15B 120.7(12) . . ?
C22A C21A C26A 121.0(9) . . ?
C22A C21A P1A 117.6(7) . . ?
C26A C21A P1A 121.3(7) . . ?
C26B C21B C22B 118.5(9) . . ?
C26B C21B P1B 120.8(8) . . ?
C22B C21B P1B 120.5(7) . . ?
C23B C22B C21B 120.0(10) . . ?
C21A C22A C23A 119.4(10) . . ?
C24A C23A C22A 119.5(11) . . ?
C22B C23B C24B 120.5(11) . . ?
C25A C24A C23A 121.2(11) . . ?
C25B C24B C23B 120.6(10) . . ?
C24A C25A C26A 121.1(11) . . ?
C24B C25B C26B 119.0(11) . . ?
C21A C26A C25A 117.7(10) . . ?
C21B C26B C25B 121.4(11) . . ?
C32A C31A C36A 120.1(9) . . ?
C32A C31A P2A 118.8(8) . . ?
C36A C31A P2A 120.9(7) . . ?
C32B C31B C36B 119.7(10) . . ?
C32B C31B P2B 122.5(8) . . ?
C36B C31B P2B 117.8(8) . . ?
C31A C32A C33A 118.1(11) . . ?
C31B C32B C33B 120.2(13) . . ?
C34A C33A C32A 120.7(11) . . ?
C34B C33B C32B 117.5(14) . . ?
C35A C34A C33A 121.0(11) . . ?
C35B C34B C33B 123.2(14) . . ?
C34A C35A C36A 120.0(12) . . ?
C34B C35B C36B 118.6(13) . . ?
C31A C36A C35A 119.9(10) . . ?
C35B C36B C31B 120.8(12) . . ?
C42A C41A C46A 121.2(9) . . ?
C42A C41A P2A 117.3(7) . . ?
C46A C41A P2A 121.4(7) . . ?
C42B C41B C46B 117.6(11) . . ?
C42B C41B P2B 122.0(9) . . ?
C46B C41B P2B 120.0(8) . . ?
C41A C42A C43A 119.8(10) . . ?
C41B C42B C43B 121.7(14) . . ?
C44A C43A C42A 118.7(10) . . ?
C44B C43B C42B 121.7(16) . . ?
C43A C44A C45A 121.3(11) . . ?
C43B C44B C45B 118.4(14) . . ?
C44A C45A C46A 121.0(11) . . ?
C46B C45B C44B 118.7(15) . . ?
C45A C46A C41A 117.9(9) . . ?
C41B C46B C45B 121.8(13) . . ?
C56A C51A C52A 117.8(9) . . ?
C56A C51A P3A 121.5(8) . . ?
C52A C51A P3A 120.7(7) . . ?
C53A C52A C51A 121.5(10) . . ?
C54A C53A C52A 121.1(12) . . ?
C53A C54A C55A 119.1(11) . . ?
C56A C55A C54A 119.5(11) . . ?
C51A C56A C55A 120.8(11) . . ?
C62A C61A C66A 120.1(9) . . ?
C62A C61A P3A 117.3(7) . . ?
C66A C61A P3A 122.5(7) . . ?
C61A C62A C63A 119.0(10) . . ?
C64A C63A C62A 121.5(11) . . ?
C65A C64A C63A 120.0(10) . . ?
C64A C65A C66A 120.0(10) . . ?
C65A C66A C61A 119.3(10) . . ?
C72A C71A C76A 120.8(9) . . ?
C72A C71A P4A 118.2(8) . . ?
C76A C71A P4A 120.9(8) . . ?
C71A C72A C73A 118.3(10) . . ?
C74A C73A C72A 121.0(11) . . ?
C75A C74A C73A 120.4(11) . . ?
C74A C75A C76A 121.1(11) . . ?
C75A C76A C71A 118.3(10) . . ?
C82A C81A C86A 119.1(9) . . ?
C82A C81A P4A 118.2(8) . . ?
C86A C81A P4A 122.8(8) . . ?
C81A C82A C83A 116.9(11) . . ?
C84A C83A C82A 122.9(12) . . ?
C83A C84A C85A 118.4(10) . . ?
C86A C85A C84A 120.8(11) . . ?
C85A C86A C81A 121.7(11) . . ?
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 O2A 2.112(6) . ?
Tc1 O1A 2.119(6) . ?
Tc1 Cl2A 2.318(2) . ?
Tc1 Cl1A 2.355(2) . ?
Tc1 P1A 2.482(3) . ?
Tc1 P3A 2.520(3) . ?
Tc2 O1B 2.109(6) . ?
Tc2 O1B 2.109(6) 5_655 ?
Tc2 Cl1B 2.329(2) . ?
Tc2 Cl1B 2.329(2) 5_655 ?
Tc2 P2B 2.449(3) 5_655 ?
Tc2 P2B 2.449(3) . ?
P1 F13 1.445(10) . ?
P1 F15 1.514(9) . ?
P1 F12 1.518(9) . ?
P1 F16 1.531(8) . ?
P1 F14 1.538(11) . ?
P1 F11 1.583(7) . ?
P1B O1B 1.503(7) . ?
P1B C21B 1.766(9) . ?
P1B C11B 1.796(10) . ?
P1B C1B 1.816(9) . ?
P1A C11A 1.814(10) . ?
P1A C21A 1.832(8) . ?
P1A C1A 1.844(8) . ?
P2 F21 1.48(2) . ?
P2 F24 1.497(15) 2_655 ?
P2 F24 1.497(15) . ?
P2 F22 1.543(13) 2_655 ?
P2 F22 1.543(13) . ?
P2 F23 1.552(9) . ?
P2 F23 1.553(9) 2_655 ?
P2A O1A 1.517(6) . ?
P2A C31A 1.790(9) . ?
P2A C1A 1.799(9) . ?
P2A C41A 1.812(9) . ?
P2B C41B 1.825(12) . ?
P2B C31B 1.833(10) . ?
P2B C1B 1.840(9) . ?
P3A C51A 1.817(9) . ?
P3A C61A 1.825(10) . ?
P3A C2A 1.831(8) . ?
P4A O2A 1.513(7) . ?
P4A C81A 1.779(10) . ?
P4A C71A 1.807(10) . ?
P4A C2A 1.808(9) . ?
F22 F24 1.75(3) . ?
F22 F22 1.76(3) 2_655 ?
C11B C16B 1.369(14) . ?
C11B C12B 1.374(14) . ?
C11A C16A 1.386(14) . ?
C11A C12A 1.405(14) . ?
C12B C13B 1.42(2) . ?
C12A C13A 1.393(15) . ?
C13A C14A 1.35(2) . ?
C13B C14B 1.35(2) . ?
C14A C15A 1.38(2) . ?
C14B C15B 1.31(2) . ?
C15A C16A 1.422(15) . ?
C15B C16B 1.38(2) . ?
C21A C22A 1.366(13) . ?
C21A C26A 1.394(13) . ?
C21B C26B 1.352(14) . ?
C21B C22B 1.419(14) . ?
C22B C23B 1.347(14) . ?
C22A C23A 1.399(15) . ?
C23A C24A 1.37(2) . ?
C23B C24B 1.373(15) . ?
C24A C25A 1.34(2) . ?
C24B C25B 1.37(2) . ?
C25A C26A 1.401(14) . ?
C25B C26B 1.386(14) . ?
C31A C32A 1.384(13) . ?
C31A C36A 1.387(13) . ?
C31B C32B 1.356(14) . ?
C31B C36B 1.387(14) . ?
C32A C33A 1.414(15) . ?
C32B C33B 1.42(2) . ?
C33A C34A 1.36(2) . ?
C33B C34B 1.38(2) . ?
C34A C35A 1.34(2) . ?
C34B C35B 1.34(2) . ?
C35A C36A 1.400(14) . ?
C35B C36B 1.38(2) . ?
C41A C42A 1.371(13) . ?
C41A C46A 1.388(13) . ?
C41B C42B 1.356(14) . ?
C41B C46B 1.38(2) . ?
C42A C43A 1.410(14) . ?
C42B C43B 1.37(2) . ?
C43A C44A 1.352(15) . ?
C43B C44B 1.34(2) . ?
C44A C45A 1.38(2) . ?
C44B C45B 1.41(2) . ?
C45A C46A 1.382(14) . ?
C45B C46B 1.38(2) . ?
C51A C56A 1.357(14) . ?
C51A C52A 1.387(13) . ?
C52A C53A 1.385(14) . ?
C53A C54A 1.32(2) . ?
C54A C55A 1.42(2) . ?
C55A C56A 1.40(2) . ?
C61A C62A 1.375(13) . ?
C61A C66A 1.409(13) . ?
C62A C63A 1.386(14) . ?
C63A C64A 1.38(2) . ?
C64A C65A 1.36(2) . ?
C65A C66A 1.404(14) . ?
C71A C72A 1.381(13) . ?
C71A C76A 1.420(14) . ?
C72A C73A 1.407(15) . ?
C73A C74A 1.37(2) . ?
C74A C75A 1.37(2) . ?
C75A C76A 1.39(2) . ?
C81A C82A 1.383(14) . ?
C81A C86A 1.394(14) . ?
C82A C83A 1.43(2) . ?
C83A C84A 1.35(2) . ?
C84A C85A 1.37(2) . ?
C85A C86A 1.361(14) . ?
