#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:21:20 +0100 (vie 25 de mar de 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004432.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_7004432
loop_
_publ_author_name
'Tu, Xiaoyan'
'Nichol, Gary S.'
'Wang, Ruiyao'
'Zheng, Zhiping'
_publ_section_title
;
 Complexes of the [Re6(μ3-Se)8]2+ core-containing clusters with the
 water-soluble 1,3,5-triaza-7-phosphaadamantane (PTA) ligand:
 unexpected ligand protonation and related studies
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              6030
_journal_page_last               6038
_journal_paper_doi               10.1039/B806888G
_journal_year                    2008
_chemical_formula_sum            'C40 H95 F12 N3 O P6 Re6 Sb2 Se8'
_chemical_formula_weight         3040.39
_chemical_name_systematic
;
?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.264(3)
_cell_angle_beta                 99.836(3)
_cell_angle_gamma                95.576(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4419(18)
_cell_length_b                   14.039(2)
_cell_length_c                   21.218(3)
_cell_measurement_temperature    180(2)
_cell_volume                     3604.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21012
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    15.004
_exptl_absorpt_correction_T_max  0.3154
_exptl_absorpt_correction_T_min  0.1533
_exptl_absorpt_correction_type   'Empirical (Bruker SADABS)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.801
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.557
_refine_diff_density_min         -5.701
_refine_diff_density_rms         0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         12619
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0605
_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)+(0.0836P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                7945
_reflns_number_total             12619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B806888G.txt
_cod_data_source_block           zz19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3604.6(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004432
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
Re1 Re 0.81124(4) 0.79806(4) 0.14284(3) 0.01479(15) Uani 1 1 d . . .
Re2 Re 0.68201(4) 0.70079(4) 0.20526(3) 0.01504(15) Uani 1 1 d . . .
Re3 Re 0.89240(4) 0.67753(4) 0.22025(3) 0.01444(15) Uani 1 1 d . . .
Re4 Re 0.73427(4) 0.88923(4) 0.23746(3) 0.01554(15) Uani 1 1 d . . .
Re5 Re 0.94462(4) 0.86551(4) 0.25217(3) 0.01486(15) Uani 1 1 d . . .
Re6 Re 0.81459(4) 0.76804(4) 0.31520(3) 0.01528(15) Uani 1 1 d . . .
Se1 Se 0.61091(11) 0.81951(10) 0.13311(7) 0.0184(3) Uani 1 1 d . . .
Se2 Se 0.76251(11) 0.61827(10) 0.11602(7) 0.0171(3) Uani 1 1 d . . .
Se3 Se 0.76395(11) 0.58967(10) 0.28031(7) 0.0183(3) Uani 1 1 d . . .
Se4 Se 0.86183(11) 0.97609(10) 0.17640(7) 0.0186(3) Uani 1 1 d . . .
Se5 Se 0.86466(11) 0.94772(10) 0.34194(7) 0.0185(3) Uani 1 1 d . . .
Se6 Se 1.01523(11) 0.74698(10) 0.32494(7) 0.0174(3) Uani 1 1 d . . .
Se7 Se 1.01151(11) 0.77550(10) 0.16004(7) 0.0178(3) Uani 1 1 d . . .
Se8 Se 0.61421(11) 0.79178(10) 0.29651(7) 0.0194(3) Uani 1 1 d . . .
Sb1 Sb 0.37368(9) 0.34041(8) 0.34956(6) 0.0336(3) Uani 1 1 d . . .
Sb2 Sb 0.25826(10) 0.79600(9) 0.01038(7) 0.0404(3) Uani 1 1 d . . .
P1 P 0.8098(3) 0.8131(3) 0.03035(19) 0.0187(8) Uani 1 1 d . . .
P2 P 0.5089(3) 0.5941(3) 0.1660(2) 0.0218(9) Uani 1 1 d . . .
P3 P 0.9926(3) 0.5348(3) 0.2093(2) 0.0205(9) Uani 1 1 d . . .
P4 P 0.6304(3) 1.0300(3) 0.2492(2) 0.0235(9) Uani 1 1 d . . .
P5 P 1.1180(3) 0.9743(3) 0.2854(2) 0.0202(9) Uani 1 1 d . . .
P6 P 0.8173(3) 0.7415(3) 0.42856(19) 0.0230(9) Uani 1 1 d . . .
F1 F 0.2898(10) 0.3684(9) 0.2745(6) 0.072(4) Uani 1 1 d . . .
F2 F 0.5025(8) 0.3946(8) 0.3272(6) 0.062(3) Uani 1 1 d . . .
F3 F 0.4527(10) 0.3100(12) 0.4231(7) 0.104(6) Uani 1 1 d . . .
F4 F 0.2473(8) 0.2836(8) 0.3748(6) 0.063(3) Uani 1 1 d . . .
F5 F 0.3860(9) 0.2209(7) 0.3052(7) 0.074(4) Uani 1 1 d . . .
F6 F 0.3538(11) 0.4574(9) 0.3922(7) 0.097(5) Uani 1 1 d . . .
F7 F 0.1462(9) 0.8556(9) 0.0403(7) 0.078(4) Uani 1 1 d . . .
F8 F 0.2989(14) 0.7569(15) 0.0881(7) 0.143(8) Uani 1 1 d . . .
F9 F 0.3713(11) 0.7375(9) -0.0200(7) 0.085(5) Uani 1 1 d . . .
F10 F 0.2130(10) 0.8378(12) -0.0680(7) 0.097(5) Uani 1 1 d . . .
F11 F 0.3511(10) 0.9101(10) 0.0333(9) 0.117(6) Uani 1 1 d . . .
F12 F 0.1613(14) 0.6831(10) -0.0167(10) 0.128(6) Uani 1 1 d . . .
N1 N 0.6912(11) 0.8135(10) -0.0908(6) 0.031(3) Uani 1 1 d . . .
N2 N 0.8593(11) 0.7338(9) -0.0833(6) 0.033(3) Uani 1 1 d . . .
N3 N 0.8706(10) 0.9113(8) -0.0655(7) 0.030(3) Uani 1 1 d . . .
C1 C 0.6771(12) 0.8110(11) -0.0242(7) 0.024(2) Uani 1 1 d . . .
H1A H 0.6290 0.7518 -0.0214 0.029 Uiso 1 1 calc R . .
H1B H 0.6407 0.8672 -0.0104 0.029 Uiso 1 1 calc R . .
C2 C 0.8688(12) 0.7175(11) -0.0156(7) 0.024(2) Uani 1 1 d . . .
H2A H 0.9471 0.7175 0.0036 0.029 Uiso 1 1 calc R . .
H2B H 0.8295 0.6536 -0.0131 0.029 Uiso 1 1 calc R . .
C3 C 0.8802(12) 0.9197(11) 0.0039(7) 0.024(2) Uani 1 1 d . . .
H3A H 0.8482 0.9780 0.0189 0.029 Uiso 1 1 calc R . .
H3B H 0.9589 0.9277 0.0241 0.029 Uiso 1 1 calc R . .
C4 C 0.7430(14) 0.7319(12) -0.1168(8) 0.040(4) Uani 1 1 d . . .
H4A H 0.7414 0.7340 -0.1634 0.048 Uiso 1 1 calc R . .
H4B H 0.7004 0.6707 -0.1118 0.048 Uiso 1 1 calc R . .
C5 C 0.7564(13) 0.9022(12) -0.0966(8) 0.033(4) Uani 1 1 d . . .
H5A H 0.7533 0.9076 -0.1430 0.040 Uiso 1 1 calc R . .
H5B H 0.7225 0.9571 -0.0781 0.040 Uiso 1 1 calc R . .
C6 C 0.9186(13) 0.8255(10) -0.0894(7) 0.028(4) Uani 1 1 d . . .
H6A H 0.9224 0.8278 -0.1354 0.034 Uiso 1 1 calc R . .
H6B H 0.9948 0.8287 -0.0655 0.034 Uiso 1 1 calc R . .
C7 C 0.3912(12) 0.6344(12) 0.1963(7) 0.027(4) Uani 1 1 d . . .
H7A H 0.3936 0.7050 0.1957 0.033 Uiso 1 1 calc R . .
H7B H 0.3235 0.6035 0.1668 0.033 Uiso 1 1 calc R . .
C8 C 0.3847(14) 0.6122(11) 0.2644(8) 0.034(4) Uani 1 1 d . . .
H8A H 0.3321 0.6505 0.2817 0.051 Uiso 1 1 calc R . .
H8B H 0.4573 0.6285 0.2919 0.051 Uiso 1 1 calc R . .
H8C H 0.3604 0.5434 0.2632 0.051 Uiso 1 1 calc R . .
C9 C 0.5074(12) 0.4680(10) 0.1812(8) 0.026(4) Uani 1 1 d . . .
H9A H 0.5359 0.4670 0.2276 0.031 Uiso 1 1 calc R . .
H9B H 0.4301 0.4378 0.1721 0.031 Uiso 1 1 calc R . .
C10 C 0.5725(14) 0.4069(12) 0.1428(10) 0.046(5) Uani 1 1 d . . .
H10A H 0.5461 0.3385 0.1418 0.069 Uiso 1 1 calc R . .
H10B H 0.6504 0.4188 0.1629 0.069 Uiso 1 1 calc R . .
H10C H 0.5634 0.4234 0.0986 0.069 Uiso 1 1 calc R . .
C11 C 0.4654(11) 0.5876(11) 0.0797(8) 0.026(4) Uani 1 1 d . . .
H11A H 0.5056 0.6247 0.0548 0.031 Uiso 1 1 calc R . .
C12 C 0.3618(13) 0.5205(12) 0.0484(8) 0.036(4) Uani 1 1 d . . .
H12A H 0.3399 0.5322 0.0035 0.054 Uiso 1 1 calc R . .
H12B H 0.3025 0.5329 0.0721 0.054 Uiso 1 1 calc R . .
H12C H 0.3764 0.4533 0.0493 0.054 Uiso 1 1 calc R . .
C13 C 1.0911(13) 0.5172(12) 0.2792(8) 0.032(2) Uani 1 1 d . . .
H13A H 1.1361 0.4665 0.2665 0.038 Uiso 1 1 calc R . .
H13B H 1.1409 0.5777 0.2942 0.038 Uiso 1 1 calc R . .
C14 C 1.0354(15) 0.4873(13) 0.3363(8) 0.045(5) Uani 1 1 d . . .
H14A H 1.0923 0.4807 0.3731 0.067 Uiso 1 1 calc R . .
H14B H 0.9890 0.4255 0.3224 0.067 Uiso 1 1 calc R . .
H14C H 0.9902 0.5369 0.3488 0.067 Uiso 1 1 calc R . .
C15 C 0.9022(12) 0.4219(10) 0.1879(8) 0.032(2) Uani 1 1 d . . .
H15A H 0.8537 0.4174 0.2202 0.038 Uiso 1 1 calc R . .
H15B H 0.8548 0.4238 0.1457 0.038 Uiso 1 1 calc R . .
C16 C 0.9602(16) 0.3295(12) 0.1838(9) 0.046(5) Uani 1 1 d . . .
H16A H 0.9060 0.2739 0.1649 0.069 Uiso 1 1 calc R . .
H16B H 0.9952 0.3193 0.2271 0.069 Uiso 1 1 calc R . .
H16C H 1.0161 0.3366 0.1567 0.069 Uiso 1 1 calc R . .
C17 C 1.0830(12) 0.5321(12) 0.1497(8) 0.032(2) Uani 1 1 d . . .
H17A H 1.1367 0.5909 0.1604 0.038 Uiso 1 1 calc R . .
H17B H 1.1248 0.4760 0.1543 0.038 Uiso 1 1 calc R . .
C18 C 1.0298(13) 0.5265(12) 0.0816(8) 0.036(4) Uani 1 1 d . . .
H18A H 1.0860 0.5374 0.0551 0.053 Uiso 1 1 calc R . .
H18B H 0.9794 0.5758 0.0770 0.053 Uiso 1 1 calc R . .
H18C H 0.9886 0.4624 0.0673 0.053 Uiso 1 1 calc R . .
C19 C 0.5518(13) 1.0352(12) 0.3151(8) 0.034(4) Uani 1 1 d . . .
H19A H 0.5099 1.0915 0.3124 0.041 Uiso 1 1 calc R . .
H19B H 0.4977 0.9767 0.3076 0.041 Uiso 1 1 calc R . .
C20 C 0.6146(15) 1.0422(14) 0.3813(10) 0.053(6) Uani 1 1 d . . .
H20A H 0.5637 1.0408 0.4118 0.079 Uiso 1 1 calc R . .
H20B H 0.6639 1.1028 0.3913 0.079 Uiso 1 1 calc R . .
H20C H 0.6580 0.9877 0.3849 0.079 Uiso 1 1 calc R . .
C21 C 0.7166(13) 1.1459(10) 0.2644(10) 0.041(5) Uani 1 1 d . . .
H21A H 0.7941 1.1503 0.2682 0.049 Uiso 1 1 calc R . .
C22 C 0.6574(14) 1.2351(11) 0.2706(10) 0.048(5) Uani 1 1 d . . .
H22A H 0.7093 1.2928 0.2723 0.071 Uiso 1 1 calc R . .
H22B H 0.6266 1.2381 0.3102 0.071 Uiso 1 1 calc R . .
H22C H 0.5979 1.2318 0.2333 0.071 Uiso 1 1 calc R . .
C23 C 0.5237(13) 1.0412(12) 0.1811(8) 0.035(4) Uani 1 1 d . . .
H23A H 0.4750 0.9794 0.1695 0.042 Uiso 1 1 calc R . .
H23B H 0.4786 1.0916 0.1944 0.042 Uiso 1 1 calc R . .
C24 C 0.5686(15) 1.0671(14) 0.1214(9) 0.048(5) Uani 1 1 d . . .
H24A H 0.5073 1.0723 0.0867 0.073 Uiso 1 1 calc R . .
H24B H 0.6116 1.0167 0.1072 0.073 Uiso 1 1 calc R . .
H24C H 0.6156 1.1290 0.1322 0.073 Uiso 1 1 calc R . .
C25 C 1.2301(12) 0.9445(11) 0.2430(8) 0.028(2) Uani 1 1 d . . .
H25A H 1.2023 0.9391 0.1960 0.034 Uiso 1 1 calc R . .
H25B H 1.2898 0.9988 0.2541 0.034 Uiso 1 1 calc R . .
C26 C 1.2774(13) 0.8539(12) 0.2573(9) 0.039(5) Uani 1 1 d . . .
H26A H 1.3306 0.8406 0.2292 0.059 Uiso 1 1 calc R . .
H26B H 1.2184 0.8001 0.2496 0.059 Uiso 1 1 calc R . .
H26C H 1.3145 0.8615 0.3025 0.059 Uiso 1 1 calc R . .
C27 C 1.1116(12) 1.1004(11) 0.2745(8) 0.028(2) Uani 1 1 d . . .
H27A H 1.1867 1.1352 0.2878 0.034 Uiso 1 1 calc R . .
H27B H 1.0880 1.1043 0.2280 0.034 Uiso 1 1 calc R . .
C28 C 1.0361(14) 1.1521(11) 0.3110(9) 0.040(5) Uani 1 1 d . . .
H28A H 1.0397 1.2196 0.3027 0.060 Uiso 1 1 calc R . .
H28B H 1.0587 1.1497 0.3573 0.060 Uiso 1 1 calc R . .
H28C H 0.9606 1.1208 0.2967 0.060 Uiso 1 1 calc R . .
C29 C 1.1772(12) 0.9790(11) 0.3710(8) 0.028(2) Uani 1 1 d . . .
H29A H 1.1233 1.0023 0.3967 0.034 Uiso 1 1 calc R . .
H29B H 1.1874 0.9125 0.3801 0.034 Uiso 1 1 calc R . .
C30 C 1.2863(12) 1.0424(12) 0.3945(9) 0.039(4) Uani 1 1 d . . .
H30A H 1.3088 1.0421 0.4410 0.058 Uiso 1 1 calc R . .
H30B H 1.2780 1.1085 0.3855 0.058 Uiso 1 1 calc R . .
H30C H 1.3423 1.0172 0.3721 0.058 Uiso 1 1 calc R . .
C31 C 0.8904(14) 0.6380(12) 0.4508(8) 0.035(2) Uani 1 1 d . . .
H31A H 0.8556 0.5799 0.4210 0.042 Uiso 1 1 calc R . .
H31B H 0.9671 0.6507 0.4443 0.042 Uiso 1 1 calc R . .
C32 C 0.8924(14) 0.6162(13) 0.5187(8) 0.042(5) Uani 1 1 d . . .
H32A H 0.9351 0.5621 0.5263 0.063 Uiso 1 1 calc R . .
H32B H 0.8171 0.5990 0.5251 0.063 Uiso 1 1 calc R . .
H32C H 0.9263 0.6732 0.5490 0.063 Uiso 1 1 calc R . .
C33 C 0.8802(13) 0.8397(12) 0.4897(8) 0.035(2) Uani 1 1 d . . .
H33A H 0.8438 0.8979 0.4810 0.042 Uiso 1 1 calc R . .
H33B H 0.8668 0.8232 0.5321 0.042 Uiso 1 1 calc R . .
C34 C 1.0053(13) 0.8646(11) 0.4938(9) 0.039(4) Uani 1 1 d . . .
H34A H 1.0324 0.9202 0.5267 0.059 Uiso 1 1 calc R . .
H34B H 1.0197 0.8803 0.4519 0.059 Uiso 1 1 calc R . .
H34C H 1.0429 0.8090 0.5053 0.059 Uiso 1 1 calc R . .
C35 C 0.6833(13) 0.7168(12) 0.4522(8) 0.035(2) Uani 1 1 d . . .
H35A H 0.6943 0.7188 0.4997 0.042 Uiso 1 1 calc R . .
H35B H 0.6378 0.7683 0.4401 0.042 Uiso 1 1 calc R . .
C36 C 0.6206(13) 0.6180(13) 0.4207(9) 0.043(5) Uani 1 1 d . . .
H36A H 0.5554 0.6047 0.4399 0.064 Uiso 1 1 calc R . .
H36B H 0.6686 0.5673 0.4279 0.064 Uiso 1 1 calc R . .
H36C H 0.5981 0.6193 0.3743 0.064 Uiso 1 1 calc R . .
C37 C 1.204(3) 0.639(3) 0.5743(18) 0.169(16) Uiso 1 1 d D . .
H37A H 1.2554 0.6150 0.6072 0.253 Uiso 1 1 calc R . .
H37B H 1.1380 0.5927 0.5607 0.253 Uiso 1 1 calc R . .
H37C H 1.1834 0.7010 0.5921 0.253 Uiso 1 1 calc R . .
C38 C 1.253(3) 0.653(3) 0.5219(18) 0.146(14) Uiso 1 1 d D . .
H38A H 1.3293 0.6807 0.5409 0.175 Uiso 1 1 calc R . .
H38B H 1.2582 0.5869 0.5019 0.175 Uiso 1 1 calc R . .
C39 C 1.2931(19) 0.7126(17) 0.4303(13) 0.081(7) Uiso 1 1 d D . .
H39A H 1.3255 0.6524 0.4200 0.098 Uiso 1 1 calc R . .
H39B H 1.2438 0.7235 0.3906 0.098 Uiso 1 1 calc R . .
C40 C 1.376(2) 0.7862(18) 0.4443(14) 0.104(9) Uiso 1 1 d D . .
H40A H 1.3999 0.8012 0.4044 0.157 Uiso 1 1 calc R . .
H40B H 1.4380 0.7673 0.4735 0.157 Uiso 1 1 calc R . .
H40C H 1.3504 0.8433 0.4651 0.157 Uiso 1 1 calc R . .
O1 O 1.228(2) 0.6966(19) 0.4770(15) 0.164(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Re1 Se4 92.82(10) . . ?
P1 Re1 Se7 91.02(9) . . ?
Se4 Re1 Se7 89.70(5) . . ?
P1 Re1 Se1 92.65(9) . . ?
Se4 Re1 Se1 90.16(5) . . ?
Se7 Re1 Se1 176.33(5) . . ?
P1 Re1 Se2 90.46(10) . . ?
Se4 Re1 Se2 176.68(5) . . ?
Se7 Re1 Se2 89.69(5) . . ?
Se1 Re1 Se2 90.24(5) . . ?
P1 Re1 Re2 134.24(10) . . ?
Se4 Re1 Re2 119.13(4) . . ?
Se7 Re1 Re2 118.74(4) . . ?
Se1 Re1 Re2 58.31(3) . . ?
Se2 Re1 Re2 58.50(3) . . ?
P1 Re1 Re4 136.10(9) . . ?
Se4 Re1 Re4 58.67(4) . . ?
Se7 Re1 Re4 118.72(4) . . ?
Se1 Re1 Re4 58.28(4) . . ?
Se2 Re1 Re4 118.95(4) . . ?
Re2 Re1 Re4 60.47(2) . . ?
P1 Re1 Re5 135.30(10) . . ?
Se4 Re1 Re5 58.59(4) . . ?
Se7 Re1 Re5 58.51(4) . . ?
Se1 Re1 Re5 118.48(4) . . ?
Se2 Re1 Re5 118.43(4) . . ?
Re2 Re1 Re5 90.42(3) . . ?
Re4 Re1 Re5 60.22(2) . . ?
P1 Re1 Re3 133.44(9) . . ?
Se4 Re1 Re3 118.73(4) . . ?
Se7 Re1 Re3 58.57(3) . . ?
Se1 Re1 Re3 118.47(4) . . ?
Se2 Re1 Re3 58.29(4) . . ?
Re2 Re1 Re3 60.18(2) . . ?
Re4 Re1 Re3 90.45(3) . . ?
Re5 Re1 Re3 60.14(2) . . ?
P2 Re2 Se1 88.92(10) . . ?
P2 Re2 Se3 94.77(10) . . ?
Se1 Re2 Se3 176.30(5) . . ?
P2 Re2 Se8 94.99(10) . . ?
Se1 Re2 Se8 89.17(5) . . ?
Se3 Re2 Se8 90.23(5) . . ?
P2 Re2 Se2 89.18(10) . . ?
Se1 Re2 Se2 90.48(5) . . ?
Se3 Re2 Se2 89.85(5) . . ?
Se8 Re2 Se2 175.81(5) . . ?
P2 Re2 Re1 130.92(10) . . ?
Se1 Re2 Re1 58.63(4) . . ?
Se3 Re2 Re1 118.64(4) . . ?
Se8 Re2 Re1 117.90(4) . . ?
Se2 Re2 Re1 58.56(4) . . ?
P2 Re2 Re6 139.14(10) . . ?
Se1 Re2 Re6 118.21(4) . . ?
Se3 Re2 Re6 58.53(4) . . ?
Se8 Re2 Re6 58.45(4) . . ?
Se2 Re2 Re6 118.26(4) . . ?
Re1 Re2 Re6 89.94(3) . . ?
P2 Re2 Re3 134.94(9) . . ?
Se1 Re2 Re3 118.71(4) . . ?
Se3 Re2 Re3 58.55(3) . . ?
Se8 Re2 Re3 118.41(4) . . ?
Se2 Re2 Re3 58.28(4) . . ?
Re1 Re2 Re3 60.10(2) . . ?
Re6 Re2 Re3 59.99(2) . . ?
P2 Re2 Re4 134.72(9) . . ?
Se1 Re2 Re4 58.16(4) . . ?
Se3 Re2 Re4 118.57(4) . . ?
Se8 Re2 Re4 58.07(4) . . ?
Se2 Re2 Re4 118.38(4) . . ?
Re1 Re2 Re4 59.84(2) . . ?
Re6 Re2 Re4 60.06(2) . . ?
Re3 Re2 Re4 90.04(2) . . ?
P3 Re3 Se6 92.66(11) . . ?
P3 Re3 Se2 91.34(11) . . ?
Se6 Re3 Se2 176.00(5) . . ?
P3 Re3 Se7 93.72(9) . . ?
Se6 Re3 Se7 90.03(5) . . ?
Se2 Re3 Se7 89.59(5) . . ?
P3 Re3 Se3 90.60(9) . . ?
Se6 Re3 Se3 90.39(5) . . ?
Se2 Re3 Se3 89.69(5) . . ?
Se7 Re3 Se3 175.64(5) . . ?
P3 Re3 Re1 135.86(9) . . ?
Se6 Re3 Re1 118.14(4) . . ?
Se2 Re3 Re1 58.46(4) . . ?
Se7 Re3 Re1 58.24(4) . . ?
Se3 Re3 Re1 117.89(4) . . ?
P3 Re3 Re6 134.38(9) . . ?
Se6 Re3 Re6 58.52(4) . . ?
Se2 Re3 Re6 118.35(4) . . ?
Se7 Re3 Re6 118.38(4) . . ?
Se3 Re3 Re6 58.41(4) . . ?
Re1 Re3 Re6 89.71(2) . . ?
P3 Re3 Re2 133.51(10) . . ?
Se6 Re3 Re2 118.48(4) . . ?
Se2 Re3 Re2 58.39(4) . . ?
Se7 Re3 Re2 117.96(4) . . ?
Se3 Re3 Re2 58.18(4) . . ?
Re1 Re3 Re2 59.72(2) . . ?
Re6 Re3 Re2 59.98(2) . . ?
P3 Re3 Re5 136.50(10) . . ?
Se6 Re3 Re5 58.30(3) . . ?
Se2 Re3 Re5 118.31(4) . . ?
Se7 Re3 Re5 58.30(4) . . ?
Se3 Re3 Re5 118.49(4) . . ?
Re1 Re3 Re5 59.85(2) . . ?
Re6 Re3 Re5 60.10(2) . . ?
Re2 Re3 Re5 89.98(2) . . ?
P4 Re4 Se8 92.19(9) . . ?
P4 Re4 Se1 92.31(11) . . ?
Se8 Re4 Se1 89.29(5) . . ?
P4 Re4 Se5 91.93(11) . . ?
Se8 Re4 Se5 89.98(5) . . ?
Se1 Re4 Se5 175.72(5) . . ?
P4 Re4 Se4 92.05(9) . . ?
Se8 Re4 Se4 175.73(5) . . ?
Se1 Re4 Se4 90.10(5) . . ?
Se5 Re4 Se4 90.32(5) . . ?
P4 Re4 Re1 135.26(10) . . ?
Se8 Re4 Re1 117.98(4) . . ?
Se1 Re4 Re1 58.57(4) . . ?
Se5 Re4 Re1 118.30(4) . . ?
Se4 Re4 Re1 58.28(4) . . ?
P4 Re4 Re5 134.79(10) . . ?
Se8 Re4 Re5 118.42(4) . . ?
Se1 Re4 Re5 118.48(4) . . ?
Se5 Re4 Re5 58.39(4) . . ?
Se4 Re4 Re5 58.37(3) . . ?
Re1 Re4 Re5 59.93(2) . . ?
P4 Re4 Re6 135.04(10) . . ?
Se8 Re4 Re6 58.42(4) . . ?
Se1 Re4 Re6 117.90(4) . . ?
Se5 Re4 Re6 58.30(4) . . ?
Se4 Re4 Re6 118.37(4) . . ?
Re1 Re4 Re6 89.70(2) . . ?
Re5 Re4 Re6 60.02(2) . . ?
P4 Re4 Re2 135.40(10) . . ?
Se8 Re4 Re2 58.30(4) . . ?
Se1 Re4 Re2 58.12(3) . . ?
Se5 Re4 Re2 118.07(4) . . ?
Se4 Re4 Re2 117.97(4) . . ?
Re1 Re4 Re2 59.69(2) . . ?
Re5 Re4 Re2 89.81(2) . . ?
Re6 Re4 Re2 59.79(2) . . ?
P5 Re5 Se6 91.33(9) . . ?
P5 Re5 Se7 93.07(10) . . ?
Se6 Re5 Se7 90.09(5) . . ?
P5 Re5 Se5 91.10(10) . . ?
Se6 Re5 Se5 89.86(5) . . ?
Se7 Re5 Se5 175.83(5) . . ?
P5 Re5 Se4 92.69(9) . . ?
Se6 Re5 Se4 175.97(5) . . ?
Se7 Re5 Se4 89.41(5) . . ?
Se5 Re5 Se4 90.34(5) . . ?
P5 Re5 Re1 136.40(9) . . ?
Se6 Re5 Re1 118.23(4) . . ?
Se7 Re5 Re1 58.35(4) . . ?
Se5 Re5 Re1 118.18(4) . . ?
Se4 Re5 Re1 58.28(4) . . ?
P5 Re5 Re4 134.67(9) . . ?
Se6 Re5 Re4 118.49(4) . . ?
Se7 Re5 Re4 118.19(4) . . ?
Se5 Re5 Re4 58.36(4) . . ?
Se4 Re5 Re4 58.45(3) . . ?
Re1 Re5 Re4 59.85(2) . . ?
P5 Re5 Re3 135.14(9) . . ?
Se6 Re5 Re3 58.24(4) . . ?
Se7 Re5 Re3 58.47(3) . . ?
Se5 Re5 Re3 118.20(4) . . ?
Se4 Re5 Re3 118.28(4) . . ?
Re1 Re5 Re3 60.01(2) . . ?
Re4 Re5 Re3 90.16(2) . . ?
P5 Re5 Re6 133.92(10) . . ?
Se6 Re5 Re6 58.43(3) . . ?
Se7 Re5 Re6 118.34(4) . . ?
Se5 Re5 Re6 58.31(4) . . ?
Se4 Re5 Re6 118.49(4) . . ?
Re1 Re5 Re6 89.68(3) . . ?
Re4 Re5 Re6 60.07(2) . . ?
Re3 Re5 Re6 59.90(2) . . ?
P6 Re6 Se5 94.06(10) . . ?
P6 Re6 Se8 93.04(10) . . ?
Se5 Re6 Se8 89.76(5) . . ?
P6 Re6 Se6 91.46(10) . . ?
Se5 Re6 Se6 89.73(5) . . ?
Se8 Re6 Se6 175.49(5) . . ?
P6 Re6 Se3 89.92(10) . . ?
Se5 Re6 Se3 176.02(5) . . ?
Se8 Re6 Se3 89.96(5) . . ?
Se6 Re6 Se3 90.23(5) . . ?
P6 Re6 Re2 134.03(10) . . ?
Se5 Re6 Re2 118.46(4) . . ?
Se8 Re6 Re2 58.32(4) . . ?
Se6 Re6 Re2 118.22(4) . . ?
Se3 Re6 Re2 58.23(4) . . ?
P6 Re6 Re3 132.91(9) . . ?
Se5 Re6 Re3 118.35(4) . . ?
Se8 Re6 Re3 118.34(4) . . ?
Se6 Re6 Re3 58.20(4) . . ?
Se3 Re6 Re3 58.48(3) . . ?
Re2 Re6 Re3 60.04(2) . . ?
P6 Re6 Re5 135.94(10) . . ?
Se5 Re6 Re5 58.36(4) . . ?
Se8 Re6 Re5 117.97(4) . . ?
Se6 Re6 Re5 58.17(3) . . ?
Se3 Re6 Re5 118.46(4) . . ?
Re2 Re6 Re5 89.96(3) . . ?
Re3 Re6 Re5 60.00(2) . . ?
P6 Re6 Re4 136.94(9) . . ?
Se5 Re6 Re4 58.31(4) . . ?
Se8 Re6 Re4 58.07(3) . . ?
Se6 Re6 Re4 118.07(4) . . ?
Se3 Re6 Re4 118.38(4) . . ?
Re2 Re6 Re4 60.16(2) . . ?
Re3 Re6 Re4 90.13(3) . . ?
Re5 Re6 Re4 59.91(2) . . ?
Re2 Se1 Re4 63.72(4) . . ?
Re2 Se1 Re1 63.06(4) . . ?
Re4 Se1 Re1 63.15(4) . . ?
Re3 Se2 Re2 63.33(4) . . ?
Re3 Se2 Re1 63.25(4) . . ?
Re2 Se2 Re1 62.94(4) . . ?
Re2 Se3 Re6 63.25(4) . . ?
Re2 Se3 Re3 63.26(4) . . ?
Re6 Se3 Re3 63.11(4) . . ?
Re1 Se4 Re5 63.13(4) . . ?
Re1 Se4 Re4 63.04(4) . . ?
Re5 Se4 Re4 63.18(4) . . ?
Re6 Se5 Re4 63.38(4) . . ?
Re6 Se5 Re5 63.33(4) . . ?
Re4 Se5 Re5 63.25(4) . . ?
Re3 Se6 Re5 63.46(4) . . ?
Re3 Se6 Re6 63.28(4) . . ?
Re5 Se6 Re6 63.41(4) . . ?
Re1 Se7 Re5 63.15(4) . . ?
Re1 Se7 Re3 63.19(4) . . ?
Re5 Se7 Re3 63.23(4) . . ?
Re4 Se8 Re2 63.63(4) . . ?
Re4 Se8 Re6 63.51(4) . . ?
Re2 Se8 Re6 63.23(4) . . ?
F3 Sb1 F6 90.4(8) . . ?
F3 Sb1 F1 178.2(6) . . ?
F6 Sb1 F1 90.3(6) . . ?
F3 Sb1 F2 89.9(5) . . ?
F6 Sb1 F2 91.2(5) . . ?
F1 Sb1 F2 91.7(6) . . ?
F3 Sb1 F5 91.3(7) . . ?
F6 Sb1 F5 177.1(6) . . ?
F1 Sb1 F5 87.9(6) . . ?
F2 Sb1 F5 91.2(5) . . ?
F3 Sb1 F4 87.8(6) . . ?
F6 Sb1 F4 89.3(5) . . ?
F1 Sb1 F4 90.6(6) . . ?
F2 Sb1 F4 177.6(5) . . ?
F5 Sb1 F4 88.4(5) . . ?
F8 Sb2 F10 178.1(6) . . ?
F8 Sb2 F11 92.4(10) . . ?
F10 Sb2 F11 87.7(8) . . ?
F8 Sb2 F7 90.1(6) . . ?
F10 Sb2 F7 88.0(6) . . ?
F11 Sb2 F7 90.0(6) . . ?
F8 Sb2 F9 90.3(6) . . ?
F10 Sb2 F9 91.6(6) . . ?
F11 Sb2 F9 89.4(6) . . ?
F7 Sb2 F9 179.3(5) . . ?
F8 Sb2 F12 90.5(9) . . ?
F10 Sb2 F12 89.4(8) . . ?
F11 Sb2 F12 177.0(9) . . ?
F7 Sb2 F12 89.5(7) . . ?
F9 Sb2 F12 91.1(7) . . ?
C1 P1 C3 96.6(7) . . ?
C1 P1 C2 99.4(7) . . ?
C3 P1 C2 98.7(7) . . ?
C1 P1 Re1 119.1(5) . . ?
C3 P1 Re1 122.2(5) . . ?
C2 P1 Re1 116.3(5) . . ?
C11 P2 C7 102.3(7) . . ?
C11 P2 C9 104.6(7) . . ?
C7 P2 C9 104.5(7) . . ?
C11 P2 Re2 112.0(5) . . ?
C7 P2 Re2 114.7(6) . . ?
C9 P2 Re2 117.1(5) . . ?
C13 P3 C15 105.4(7) . . ?
C13 P3 C17 98.7(7) . . ?
C15 P3 C17 104.6(8) . . ?
C13 P3 Re3 116.5(6) . . ?
C15 P3 Re3 113.2(5) . . ?
C17 P3 Re3 116.7(5) . . ?
C23 P4 C21 104.8(8) . . ?
C23 P4 C19 100.7(7) . . ?
C21 P4 C19 103.5(8) . . ?
C23 P4 Re4 116.2(6) . . ?
C21 P4 Re4 113.8(5) . . ?
C19 P4 Re4 116.1(5) . . ?
C27 P5 C29 103.6(8) . . ?
C27 P5 C25 101.7(7) . . ?
C29 P5 C25 104.5(7) . . ?
C27 P5 Re5 116.6(5) . . ?
C29 P5 Re5 113.2(5) . . ?
C25 P5 Re5 115.5(6) . . ?
C33 P6 C35 100.6(8) . . ?
C33 P6 C31 104.2(8) . . ?
C35 P6 C31 104.1(7) . . ?
C33 P6 Re6 116.9(5) . . ?
C35 P6 Re6 116.4(6) . . ?
C31 P6 Re6 112.8(5) . . ?
C5 N1 C1 110.2(13) . . ?
C5 N1 C4 108.5(12) . . ?
C1 N1 C4 113.9(12) . . ?
C6 N2 C2 111.4(13) . . ?
C6 N2 C4 108.0(12) . . ?
C2 N2 C4 113.2(12) . . ?
C3 N3 C5 110.6(12) . . ?
C3 N3 C6 110.5(11) . . ?
C5 N3 C6 108.3(13) . . ?
N1 C1 P1 111.6(10) . . ?
N2 C2 P1 110.4(10) . . ?
N3 C3 P1 112.3(11) . . ?
N1 C4 N2 111.8(14) . . ?
N3 C5 N1 115.4(12) . . ?
N2 C6 N3 114.9(12) . . ?
C8 C7 P2 114.3(11) . . ?
C10 C9 P2 115.9(11) . . ?
C12 C11 P2 117.7(11) . . ?
C14 C13 P3 112.9(11) . . ?
C16 C15 P3 115.6(12) . . ?
C18 C17 P3 116.7(11) . . ?
C20 C19 P4 117.1(12) . . ?
C22 C21 P4 116.3(12) . . ?
C24 C23 P4 113.5(11) . . ?
C26 C25 P5 115.5(11) . . ?
C28 C27 P5 115.7(10) . . ?
C30 C29 P5 116.1(11) . . ?
C32 C31 P6 115.6(12) . . ?
C34 C33 P6 114.6(11) . . ?
C36 C35 P6 113.3(11) . . ?
O1 C38 C37 131(4) . . ?
C40 C39 O1 118(3) . . ?
C38 O1 C39 125(3) . . ?
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
Re1 P1 2.416(4) . ?
Re1 Se4 2.5106(16) . ?
Re1 Se7 2.5121(15) . ?
Re1 Se1 2.5157(15) . ?
Re1 Se2 2.5167(15) . ?
Re1 Re2 2.6268(7) . ?
Re1 Re4 2.6306(8) . ?
Re1 Re5 2.6328(9) . ?
Re1 Re3 2.6369(8) . ?
Re2 P2 2.462(4) . ?
Re2 Se1 2.5070(14) . ?
Re2 Se3 2.5109(14) . ?
Re2 Se8 2.5139(15) . ?
Re2 Se2 2.5151(15) . ?
Re2 Re6 2.6373(9) . ?
Re2 Re3 2.6390(8) . ?
Re2 Re4 2.6473(9) . ?
Re3 P3 2.471(4) . ?
Re3 Se6 2.5096(16) . ?
Re3 Se2 2.5122(16) . ?
Re3 Se7 2.5208(14) . ?
Re3 Se3 2.5210(14) . ?
Re3 Re6 2.6376(8) . ?
Re3 Re5 2.6404(9) . ?
Re4 P4 2.477(4) . ?
Re4 Se8 2.5078(14) . ?
Re4 Se1 2.5080(17) . ?
Re4 Se5 2.5172(17) . ?
Re4 Se4 2.5211(14) . ?
Re4 Re5 2.6403(8) . ?
Re4 Re6 2.6446(8) . ?
Re5 P5 2.467(4) . ?
Re5 Se6 2.5113(14) . ?
Re5 Se7 2.5163(15) . ?
Re5 Se5 2.5182(15) . ?
Re5 Se4 2.5191(14) . ?
Re5 Re6 2.6432(7) . ?
Re6 P6 2.469(4) . ?
Re6 Se5 2.5169(15) . ?
Re6 Se8 2.5173(15) . ?
Re6 Se6 2.5184(15) . ?
Re6 Se3 2.5191(16) . ?
Sb1 F3 1.812(13) . ?
Sb1 F6 1.846(12) . ?
Sb1 F1 1.851(11) . ?
Sb1 F2 1.863(9) . ?
Sb1 F5 1.866(11) . ?
Sb1 F4 1.879(9) . ?
Sb2 F8 1.802(13) . ?
Sb2 F10 1.840(12) . ?
Sb2 F11 1.848(14) . ?
Sb2 F7 1.860(10) . ?
Sb2 F9 1.867(10) . ?
Sb2 F12 1.869(14) . ?
P1 C1 1.843(15) . ?
P1 C3 1.849(14) . ?
P1 C2 1.856(15) . ?
P2 C11 1.809(16) . ?
P2 C7 1.810(13) . ?
P2 C9 1.833(14) . ?
P3 C13 1.811(16) . ?
P3 C15 1.818(16) . ?
P3 C17 1.830(15) . ?
P4 C23 1.819(17) . ?
P4 C21 1.826(15) . ?
P4 C19 1.837(15) . ?
P5 C27 1.818(15) . ?
P5 C29 1.830(16) . ?
P5 C25 1.842(15) . ?
P6 C33 1.803(18) . ?
P6 C35 1.834(15) . ?
P6 C31 1.849(15) . ?
N1 C5 1.45(2) . ?
N1 C1 1.455(18) . ?
N1 C4 1.47(2) . ?
N2 C6 1.450(18) . ?
N2 C2 1.465(18) . ?
N2 C4 1.50(2) . ?
N3 C3 1.447(19) . ?
N3 C5 1.447(19) . ?
N3 C6 1.475(18) . ?
C7 C8 1.52(2) . ?
C9 C10 1.50(2) . ?
C11 C12 1.52(2) . ?
C13 C14 1.57(2) . ?
C15 C16 1.546(19) . ?
C17 C18 1.47(2) . ?
C19 C20 1.48(3) . ?
C21 C22 1.52(2) . ?
C23 C24 1.53(2) . ?
C25 C26 1.49(2) . ?
C27 C28 1.51(2) . ?
C29 C30 1.52(2) . ?
C31 C32 1.50(2) . ?
C33 C34 1.55(2) . ?
C35 C36 1.55(2) . ?
C37 C38 1.378(19) . ?
C38 O1 1.20(4) . ?
C39 C40 1.358(17) . ?
C39 O1 1.41(3) . ?
