#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/04/2100400.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100400
loop_
_publ_author_name
'M. Helliwell'
'D. Collison'
'G. H. John'
'I. May'
'M. J. Sarsfield'
'C. A. Sharrad'
'A. D. Sutton'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Temperature-resolved study of three
 [M(M'O₄)₄(TBPO)₄] complexes (MM' = URe,
 ThRe, ThTc)
;
_journal_coeditor_code           WS5025
_journal_date_accepted           2005-11-09
_journal_date_recd_electronic    2005-02-24
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              68
_journal_page_last               85
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768105036931
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C48 H108 O20 P4 Re4 Th'
_chemical_formula_weight         2106.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.610(3)
_cell_length_b                   21.623(3)
_cell_length_c                   14.8324(19)
_cell_measurement_reflns_used    5437
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      2.66
_cell_volume                     6930.8(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      165(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24808
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    9.252
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6458
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0201P)²+25.4516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                6367
_reflns_number_total             6458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ws5025.cif
_cod_data_source_block           IIat165
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6930.7(15)
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               2100400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Th1 0.0000 0.25246(2) 0.29706(4) 0.01592(10) Uani d SU 1 . . Th
Re1 0.14655(2) 0.23822(2) 0.12481(3) 0.02848(10) Uani d U 1 . . Re
Re2 0.0000 0.41190(3) 0.44636(4) 0.02472(14) Uani d SU 1 . . Re
Re3 0.0000 0.12233(3) 0.49449(4) 0.02571(13) Uani d SU 1 . . Re
P1 0.16001(12) 0.26172(13) 0.40944(17) 0.0265(6) Uani d U 1 . . P
P2 0.0000 0.3913(2) 0.1447(3) 0.0516(14) Uani d SDU 1 . . P
P3 0.0000 0.0881(2) 0.2060(3) 0.0367(9) Uani d SU 1 . . P
O1 0.0714(4) 0.2460(4) 0.1674(5) 0.0418(15) Uani d U 1 . . O
O2 0.1926(4) 0.2919(4) 0.1705(6) 0.055(2) Uani d U 1 . . O
O3 0.1449(4) 0.2481(3) 0.0109(5) 0.049(2) Uani d U 1 . . O
O4 0.1747(5) 0.1667(4) 0.1488(5) 0.060(2) Uani d U 1 . . O
O5 0.1020(3) 0.2510(3) 0.3525(5) 0.0341(13) Uani d U 1 . . O
O6 0.0000 0.3355(4) 0.4091(6) 0.0286(18) Uani d SU 1 . . O
O7 0.0000 0.4137(5) 0.5642(7) 0.073(4) Uani d SU 1 . . O
O8 0.0648(4) 0.4488(4) 0.4111(7) 0.061(2) Uani d U 1 . . O
O9 0.0000 0.3465(5) 0.2228(8) 0.048(2) Uani d SU 1 A . O
O10 0.0000 0.1926(4) 0.4383(7) 0.0338(18) Uani d SU 1 . . O
O11 0.0625(6) 0.0812(5) 0.4691(6) 0.080(4) Uani d U 1 . . O
O12 0.0000 0.1346(5) 0.6075(6) 0.048(3) Uani d SU 1 . . O
O13 0.0000 0.1498(5) 0.2513(7) 0.041(2) Uani d SU 1 . . O
C1 0.1464(5) 0.2455(5) 0.5267(6) 0.033(2) Uani d DU 1 . . C
H1A 0.1308 0.2026 0.5319 0.040 Uiso calc R 1 . . H
H1B 0.1865 0.2474 0.5588 0.040 Uiso calc R 1 . . H
C2 0.1015(5) 0.2878(5) 0.5740(7) 0.041(2) Uani d DU 1 . . C
H2A 0.0619 0.2882 0.5404 0.049 Uiso calc R 1 . . H
H2B 0.1183 0.3304 0.5736 0.049 Uiso calc R 1 . . H
C3 0.0891(5) 0.2679(6) 0.6723(7) 0.041(2) Uani d DU 1 . . C
H3A 0.0559 0.2942 0.6975 0.049 Uiso calc R 1 . . H
H3B 0.0742 0.2246 0.6726 0.049 Uiso calc R 1 . . H
C4 0.1451(6) 0.2727(6) 0.7315(8) 0.053(3) Uani d DU 1 . . C
H4A 0.1768 0.2438 0.7103 0.080 Uiso calc R 1 . . H
H4B 0.1337 0.2624 0.7937 0.080 Uiso calc R 1 . . H
H4C 0.1614 0.3150 0.7293 0.080 Uiso calc R 1 . . H
C5 0.1857(5) 0.3387(5) 0.3945(7) 0.0326(19) Uani d DU 1 . . C
H5A 0.1949 0.3445 0.3297 0.039 Uiso calc R 1 . . H
H5B 0.1507 0.3665 0.4094 0.039 Uiso calc R 1 . . H
C6 0.2417(5) 0.3606(4) 0.4477(8) 0.0372(19) Uani d DU 1 . . C
H6A 0.2337 0.3543 0.5128 0.045 Uiso calc R 1 . . H
H6B 0.2779 0.3349 0.4311 0.045 Uiso calc R 1 . . H
C7 0.2573(5) 0.4270(5) 0.4320(9) 0.045(3) Uani d DU 1 . . C
H7A 0.2217 0.4527 0.4510 0.054 Uiso calc R 1 . . H
H7B 0.2635 0.4335 0.3666 0.054 Uiso calc R 1 . . H
C8 0.3148(7) 0.4488(6) 0.4820(9) 0.061(4) Uani d DU 1 . . C
H8A 0.3143 0.4940 0.4866 0.091 Uiso calc R 1 . . H
H8B 0.3518 0.4357 0.4490 0.091 Uiso calc R 1 . . H
H8C 0.3153 0.4308 0.5427 0.091 Uiso calc R 1 . . H
C9 0.2198(4) 0.2096(4) 0.3750(6) 0.0251(16) Uani d DU 1 . . C
H9A 0.2311 0.2189 0.3118 0.030 Uiso calc R 1 . . H
H9B 0.2569 0.2171 0.4127 0.030 Uiso calc R 1 . . H
C10 0.2025(5) 0.1420(4) 0.3817(8) 0.033(2) Uani d DU 1 . . C
H10A 0.1655 0.1345 0.3441 0.040 Uiso calc R 1 . . H
H10B 0.1914 0.1325 0.4450 0.040 Uiso calc R 1 . . H
C11 0.2538(5) 0.0982(5) 0.3520(8) 0.039(2) Uani d DU 1 . . C
H11A 0.2369 0.0557 0.3480 0.047 Uiso calc R 1 . . H
H11B 0.2681 0.1103 0.2911 0.047 Uiso calc R 1 . . H
C12 0.3073(6) 0.0984(6) 0.4148(9) 0.052(3) Uani d DU 1 . . C
H12A 0.3308 0.1368 0.4071 0.078 Uiso calc R 1 . . H
H12B 0.3342 0.0630 0.4016 0.078 Uiso calc R 1 . . H
H12C 0.2924 0.0955 0.4770 0.078 Uiso calc R 1 . . H
C13A -0.0500(8) 0.4539(8) 0.1609(14) 0.048(5) Uiso d PDU 0.620(18) A 1 C
H13A -0.0307 0.4826 0.2046 0.058 Uiso calc PR 0.620(18) A 1 H
H13B -0.0540 0.4764 0.1030 0.058 Uiso calc PR 0.620(18) A 1 H
C14A -0.1124(9) 0.4384(10) 0.1933(17) 0.065(4) Uiso d PDU 0.620(18) A 1 C
H14A -0.1072 0.4248 0.2566 0.078 Uiso calc PR 0.620(18) A 1 H
H14B -0.1253 0.4013 0.1589 0.078 Uiso calc PR 0.620(18) A 1 H
C15A -0.1675(12) 0.4814(12) 0.1930(19) 0.068(5) Uiso d PDU 0.620(18) A 1 C
H15A -0.1765 0.4942 0.2558 0.081 Uiso calc PR 0.620(18) A 1 H
H15B -0.2041 0.4586 0.1702 0.081 Uiso calc PR 0.620(18) A 1 H
C16A -0.1578(11) 0.5391(9) 0.1352(16) 0.054(6) Uiso d PDU 0.620(18) A 1 C
H16A -0.1300 0.5677 0.1666 0.081 Uiso calc PR 0.620(18) A 1 H
H16B -0.1977 0.5594 0.1247 0.081 Uiso calc PR 0.620(18) A 1 H
H16C -0.1394 0.5273 0.0773 0.081 Uiso calc PR 0.620(18) A 1 H
C13B -0.0777(9) 0.4265(13) 0.126(2) 0.045(5) Uiso d PDU 0.380(18) A 2 C
H13C -0.0693 0.4708 0.1376 0.053 Uiso calc PR 0.380(18) A 2 H
H13D -0.0819 0.4236 0.0596 0.053 Uiso calc PR 0.380(18) A 2 H
C14B -0.1432(13) 0.4205(14) 0.156(3) 0.075(6) Uiso d PDU 0.380(18) A 2 C
H14C -0.1478 0.3833 0.1945 0.090 Uiso calc PR 0.380(18) A 2 H
H14D -0.1707 0.4159 0.1032 0.090 Uiso calc PR 0.380(18) A 2 H
C15B -0.161(2) 0.4783(18) 0.210(2) 0.070(6) Uiso d PDU 0.380(18) A 2 C
H15C -0.1941 0.4674 0.2540 0.084 Uiso calc PR 0.380(18) A 2 H
H15D -0.1251 0.4936 0.2439 0.084 Uiso calc PR 0.380(18) A 2 H
C16B -0.185(2) 0.5295(16) 0.147(3) 0.061(9) Uiso d PDU 0.380(18) A 2 C
H16D -0.1593 0.5664 0.1542 0.092 Uiso calc PR 0.380(18) A 2 H
H16E -0.2281 0.5396 0.1632 0.092 Uiso calc PR 0.380(18) A 2 H
H16F -0.1835 0.5152 0.0847 0.092 Uiso calc PR 0.380(18) A 2 H
C17 0.0000 0.3536(8) 0.0387(9) 0.050(4) Uani d SDU 1 A . C
H17A 0.0369 0.3266 0.0354 0.060 Uiso calc PR 0.50 . . H
H17B -0.0369 0.3266 0.0354 0.060 Uiso calc PR 0.50 . . H
C18 0.0000 0.3958(7) -0.0433(9) 0.049(3) Uani d SDU 1 . . C
H18A 0.0370 0.4227 -0.0412 0.059 Uiso calc PR 0.50 A . H
H18B -0.0370 0.4227 -0.0412 0.059 Uiso calc PR 0.50 . . H
C19 0.0000 0.3595(8) -0.1320(9) 0.059(4) Uani d SDU 1 A . C
H19A -0.0371 0.3327 -0.1350 0.070 Uiso calc PR 0.50 . . H
H19B 0.0371 0.3327 -0.1350 0.070 Uiso calc PR 0.50 . . H
C20 0.0000 0.4052(9) -0.2130(11) 0.070(6) Uani d SDU 1 . . C
H20A 0.0000 0.3818 -0.2696 0.105 Uiso calc SR 1 A . H
H20B 0.0370 0.4313 -0.2102 0.105 Uiso calc PR 0.50 . . H
H20C -0.0370 0.4313 -0.2102 0.105 Uiso calc PR 0.50 . . H
C21 -0.0693(6) 0.0481(6) 0.2398(11) 0.071(4) Uani d DU 1 . . C
H21A -0.0656 0.0382 0.3047 0.085 Uiso calc R 1 . . H
H21B -0.1045 0.0770 0.2331 0.085 Uiso calc R 1 . . H
C22 -0.0854(5) -0.0111(6) 0.1901(10) 0.066(3) Uani d DU 1 . . C
H22A -0.0888 -0.0024 0.1248 0.079 Uiso calc R 1 . . H
H22B -0.0518 -0.0416 0.1987 0.079 Uiso calc R 1 . . H
C23 -0.1459(5) -0.0386(6) 0.2234(10) 0.069(3) Uani d DU 1 . . C
H23A -0.1793 -0.0077 0.2156 0.083 Uiso calc R 1 . . H
H23B -0.1422 -0.0476 0.2886 0.083 Uiso calc R 1 . . H
C24 -0.1637(7) -0.0978(6) 0.1738(11) 0.081(5) Uani d DU 1 . . C
H24A -0.2063 -0.1090 0.1891 0.121 Uiso calc R 1 . . H
H24B -0.1357 -0.1313 0.1918 0.121 Uiso calc R 1 . . H
H24C -0.1604 -0.0911 0.1086 0.121 Uiso calc R 1 . . H
C25 -0.0248(12) 0.0913(11) 0.0907(14) 0.059(5) Uiso d PDU 0.50 . . C
H25A -0.0160 0.0504 0.0636 0.071 Uiso calc PR 0.50 . . H
H25B -0.0704 0.0962 0.0911 0.071 Uiso calc PR 0.50 . . H
C26 0.0000 0.1382(9) 0.0293(10) 0.073(4) Uani d SDU 1 . . C
H26A 0.0432 0.1467 0.0475 0.088 Uiso calc PR 0.50 . . H
H26B -0.0238 0.1768 0.0387 0.088 Uiso calc PR 0.50 . . H
C27 0.0000 0.1245(9) -0.0699(10) 0.080(5) Uani d SDU 1 . . C
H27A -0.0369 0.0989 -0.0832 0.096 Uiso calc PR 0.50 . . H
H27B 0.0369 0.0989 -0.0832 0.096 Uiso calc PR 0.50 . . H
C28 0.0000 0.1783(12) -0.1343(16) 0.137(9) Uani d SDU 1 . . C
H28A 0.0000 0.1628 -0.1964 0.205 Uiso calc SR 1 . . H
H28B 0.0370 0.2035 -0.1242 0.205 Uiso calc PR 0.50 . . H
H28C -0.0370 0.2035 -0.1242 0.205 Uiso calc PR 0.50 . . H
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'
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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O9 Th1 O13 . . 134.6(4)
O9 Th1 O5 . 4 100.27(19)
O13 Th1 O5 . 4 95.12(19)
O9 Th1 O5 . . 100.28(19)
O13 Th1 O5 . . 95.12(19)
O5 Th1 O5 4 . 139.0(4)
O9 Th1 O6 . . 71.2(4)
O13 Th1 O6 . . 154.2(4)
O5 Th1 O6 4 . 76.85(19)
O5 Th1 O6 . . 76.85(19)
O9 Th1 O10 . . 150.1(4)
O13 Th1 O10 . . 75.3(4)
O5 Th1 O10 4 . 72.27(19)
O5 Th1 O10 . . 72.27(19)
O6 Th1 O10 . . 78.9(3)
O9 Th1 O1 . 4 71.3(3)
O13 Th1 O1 . 4 73.6(3)
O5 Th1 O1 4 4 71.7(3)
O5 Th1 O1 . 4 148.9(3)
O6 Th1 O1 . 4 124.8(2)
O10 Th1 O1 . 4 129.2(2)
O9 Th1 O1 . . 71.3(3)
O13 Th1 O1 . . 73.6(3)
O5 Th1 O1 4 . 148.9(3)
O5 Th1 O1 . . 71.7(3)
O6 Th1 O1 . . 124.8(2)
O10 Th1 O1 . . 129.2(2)
O1 Th1 O1 4 . 77.3(4)
O2 Re1 O4 . . 109.5(5)
O2 Re1 O3 . . 109.1(4)
O4 Re1 O3 . . 109.2(4)
O2 Re1 O1 . . 109.9(4)
O4 Re1 O1 . . 110.1(5)
O3 Re1 O1 . . 109.1(4)
O8 Re2 O8 . 4 111.5(7)
O8 Re2 O6 . . 110.4(3)
O8 Re2 O6 4 . 110.4(3)
O8 Re2 O7 . . 107.3(4)
O8 Re2 O7 4 . 107.3(4)
O6 Re2 O7 . . 109.8(5)
O11 Re3 O11 . 4 108.8(10)
O11 Re3 O12 . . 107.9(4)
O11 Re3 O12 4 . 107.9(4)
O11 Re3 O10 . . 111.1(4)
O11 Re3 O10 4 . 111.1(4)
O12 Re3 O10 . . 109.8(5)
O5 P1 C5 . . 109.3(4)
O5 P1 C9 . . 109.8(4)
C5 P1 C9 . . 109.3(5)
O5 P1 C1 . . 111.7(5)
C5 P1 C1 . . 110.9(5)
C9 P1 C1 . . 105.7(5)
O9 P2 C13A . . 113.0(7)
O9 P2 C13A . 4 113.0(8)
C13A P2 C13A . 4 76.3(13)
O9 P2 C17 . . 112.8(7)
C13A P2 C17 . . 118.5(8)
C13A P2 C17 4 . 118.5(8)
O9 P2 C13B . . 112.1(9)
C13A P2 C13B . . 31.5(10)
C13A P2 C13B 4 . 105.1(13)
C17 P2 C13B . . 93.2(11)
O9 P2 C13B . 4 112.1(9)
C13A P2 C13B . 4 105.1(13)
C13A P2 C13B 4 4 31.5(10)
C17 P2 C13B . 4 93.2(11)
C13B P2 C13B . 4 128.4(18)
O13 P3 C25 . . 113.2(9)
O13 P3 C25 . 4 113.2(9)
C25 P3 C25 . 4 34.8(17)
O13 P3 C21 . 4 107.7(4)
C25 P3 C21 . 4 122.2(11)
C25 P3 C21 4 4 92.0(9)
O13 P3 C21 . . 107.7(4)
C25 P3 C21 . . 92.0(9)
C25 P3 C21 4 . 122.2(11)
C21 P3 C21 4 . 112.5(11)
Re1 O1 Th1 . . 150.0(4)
P1 O5 Th1 . . 163.5(5)
Re2 O6 Th1 . . 155.7(5)
P2 O9 Th1 . . 158.3(8)
Re3 O10 Th1 . . 150.4(6)
P3 O13 Th1 . . 170.2(7)
C2 C1 P1 . . 115.9(7)
C2 C1 H1A . . 108.3
P1 C1 H1A . . 108.3
C2 C1 H1B . . 108.3
P1 C1 H1B . . 108.3
H1A C1 H1B . . 107.4
C1 C2 C3 . . 112.5(9)
C1 C2 H2A . . 109.1
C3 C2 H2A . . 109.1
C1 C2 H2B . . 109.1
C3 C2 H2B . . 109.1
H2A C2 H2B . . 107.8
C4 C3 C2 . . 113.2(9)
C4 C3 H3A . . 108.9
C2 C3 H3A . . 108.9
C4 C3 H3B . . 108.9
C2 C3 H3B . . 108.9
H3A C3 H3B . . 107.7
C3 C4 H4A . . 109.5
C3 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C3 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
C6 C5 P1 . . 118.6(7)
C6 C5 H5A . . 107.7
P1 C5 H5A . . 107.7
C6 C5 H5B . . 107.7
P1 C5 H5B . . 107.7
H5A C5 H5B . . 107.1
C7 C6 C5 . . 113.4(9)
C7 C6 H6A . . 108.9
C5 C6 H6A . . 108.9
C7 C6 H6B . . 108.9
C5 C6 H6B . . 108.9
H6A C6 H6B . . 107.7
C6 C7 C8 . . 113.9(9)
C6 C7 H7A . . 108.8
C8 C7 H7A . . 108.8
C6 C7 H7B . . 108.8
C8 C7 H7B . . 108.8
H7A C7 H7B . . 107.7
C7 C8 H8A . . 109.5
C7 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C7 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
C10 C9 P1 . . 114.3(7)
C10 C9 H9A . . 108.7
P1 C9 H9A . . 108.7
C10 C9 H9B . . 108.7
P1 C9 H9B . . 108.7
H9A C9 H9B . . 107.6
C9 C10 C11 . . 113.8(9)
C9 C10 H10A . . 108.8
C11 C10 H10A . . 108.8
C9 C10 H10B . . 108.8
C11 C10 H10B . . 108.8
H10A C10 H10B . . 107.7
C12 C11 C10 . . 112.5(9)
C12 C11 H11A . . 109.1
C10 C11 H11A . . 109.1
C12 C11 H11B . . 109.1
C10 C11 H11B . . 109.1
H11A C11 H11B . . 107.8
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C14A C13A P2 . . 115.7(13)
C14A C13A H13A . . 108.3
P2 C13A H13A . . 108.3
C14A C13A H13B . . 108.3
P2 C13A H13B . . 108.3
H13A C13A H13B . . 107.4
C13A C14A C15A . . 125.6(17)
C13A C14A H14A . . 105.9
C15A C14A H14A . . 105.9
C13A C14A H14B . . 105.9
C15A C14A H14B . . 105.9
H14A C14A H14B . . 106.2
C14A C15A C16A . . 113.3(18)
C14A C15A H15A . . 108.9
C16A C15A H15A . . 108.9
C14A C15A H15B . . 108.9
C16A C15A H15B . . 108.9
H15A C15A H15B . . 107.7
C15A C16A H16A . . 109.5
C15A C16A H16B . . 109.5
H16A C16A H16B . . 109.5
C15A C16A H16C . . 109.5
H16A C16A H16C . . 109.5
H16B C16A H16C . . 109.5
C14B C13B P2 . . 141(2)
C14B C13B H13C . . 101.8
P2 C13B H13C . . 101.8
C14B C13B H13D . . 101.8
P2 C13B H13D . . 101.8
H13C C13B H13D . . 104.7
C13B C14B C15B . . 109(2)
C13B C14B H14C . . 109.8
C15B C14B H14C . . 109.8
C13B C14B H14D . . 109.8
C15B C14B H14D . . 109.8
H14C C14B H14D . . 108.3
C16B C15B C14B . . 111(2)
C16B C15B H15C . . 109.4
C14B C15B H15C . . 109.4
C16B C15B H15D . . 109.4
C14B C15B H15D . . 109.4
H15C C15B H15D . . 108.0
C15B C16B H16D . . 109.5
C15B C16B H16E . . 109.5
H16D C16B H16E . . 109.5
C15B C16B H16F . . 109.5
H16D C16B H16F . . 109.5
H16E C16B H16F . . 109.5
C18 C17 P2 . . 115.8(11)
C18 C17 H17A . . 108.3
P2 C17 H17A . . 108.3
C18 C17 H17B . . 108.3
P2 C17 H17B . . 108.3
H17A C17 H17B . . 107.4
C17 C18 C19 . . 112.4(11)
C17 C18 H18A . . 109.1
C19 C18 H18A . . 109.1
C17 C18 H18B . . 109.1
C19 C18 H18B . . 109.1
H18A C18 H18B . . 107.9
C18 C19 C20 . . 109.8(13)
C18 C19 H19A . . 109.7
C20 C19 H19A . . 109.7
C18 C19 H19B . . 109.7
C20 C19 H19B . . 109.7
H19A C19 H19B . . 108.2
C19 C20 H20A . . 109.5
C19 C20 H20B . . 109.5
H20A C20 H20B . . 109.5
C19 C20 H20C . . 109.5
H20A C20 H20C . . 109.5
H20B C20 H20C . . 109.5
C22 C21 P3 . . 117.5(9)
C22 C21 H21A . . 107.9
P3 C21 H21A . . 107.9
C22 C21 H21B . . 107.9
P3 C21 H21B . . 107.9
H21A C21 H21B . . 107.2
C23 C22 C21 . . 111.7(10)
C23 C22 H22A . . 109.3
C21 C22 H22A . . 109.3
C23 C22 H22B . . 109.3
C21 C22 H22B . . 109.3
H22A C22 H22B . . 107.9
C22 C23 C24 . . 112.8(10)
C22 C23 H23A . . 109.0
C24 C23 H23A . . 109.0
C22 C23 H23B . . 109.0
C24 C23 H23B . . 109.0
H23A C23 H23B . . 107.8
C23 C24 H24A . . 109.5
C23 C24 H24B . . 109.5
H24A C24 H24B . . 109.5
C23 C24 H24C . . 109.5
H24A C24 H24C . . 109.5
H24B C24 H24C . . 109.5
C26 C25 P3 . . 120.7(16)
C26 C25 H25A . . 107.2
P3 C25 H25A . . 107.2
C26 C25 H25B . . 107.2
P3 C25 H25B . . 107.2
H25A C25 H25B . . 106.8
C25 C26 C27 . . 118.3(16)
C25 C26 H26A . . 107.7
C27 C26 H26A . . 107.7
C25 C26 H26B . . 107.7
C27 C26 H26B . . 107.7
H26A C26 H26B . . 107.1
C26 C27 C28 . . 118.1(18)
C26 C27 H27A . . 107.8
C28 C27 H27A . . 107.8
C26 C27 H27B . . 107.8
C28 C27 H27B . . 107.8
H27A C27 H27B . . 107.1
C27 C28 H28A . . 109.5
C27 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
C27 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Th1 O9 . 2.313(11)
Th1 O13 . 2.321(10)
Th1 O5 4 2.352(7)
Th1 O5 . 2.352(7)
Th1 O6 . 2.446(10)
Th1 O10 . 2.463(10)
Th1 O1 4 2.470(8)
Th1 O1 . 2.470(8)
Re1 O2 . 1.672(9)
Re1 O4 . 1.700(8)
Re1 O3 . 1.703(7)
Re1 O1 . 1.750(8)
Re2 O8 . 1.695(8)
Re2 O8 4 1.695(8)
Re2 O6 . 1.742(10)
Re2 O7 . 1.748(11)
Re3 O11 . 1.660(10)
Re3 O11 4 1.660(10)
Re3 O12 . 1.698(9)
Re3 O10 . 1.733(10)
P1 O5 . 1.530(8)
P1 C5 . 1.769(10)
P1 C9 . 1.789(10)
P1 C1 . 1.798(10)
P2 O9 . 1.510(11)
P2 C13A . 1.749(14)
P2 C13A 4 1.749(14)
P2 C17 . 1.771(16)
P2 C13B . 1.864(17)
P2 C13B 4 1.865(17)
P3 O13 . 1.494(11)
P3 C25 . 1.79(2)
P3 C25 4 1.79(2)
P3 C21 4 1.801(13)
P3 C21 . 1.801(13)
C1 C2 . 1.506(12)
C1 H1A . 0.9900
C1 H1B . 0.9900
C2 C3 . 1.543(12)
C2 H2A . 0.9900
C2 H2B . 0.9900
C3 C4 . 1.498(13)
C3 H3A . 0.9900
C3 H3B . 0.9900
C4 H4A . 0.9800
C4 H4B . 0.9800
C4 H4C . 0.9800
C5 C6 . 1.522(11)
C5 H5A . 0.9900
C5 H5B . 0.9900
C6 C7 . 1.491(11)
C6 H6A . 0.9900
C6 H6B . 0.9900
C7 C8 . 1.523(13)
C7 H7A . 0.9900
C7 H7B . 0.9900
C8 H8A . 0.9800
C8 H8B . 0.9800
C8 H8C . 0.9800
C9 C10 . 1.512(11)
C9 H9A . 0.9900
C9 H9B . 0.9900
C10 C11 . 1.523(12)
C10 H10A . 0.9900
C10 H10B . 0.9900
C11 C12 . 1.485(13)
C11 H11A . 0.9900
C11 H11B . 0.9900
C12 H12A . 0.9800
C12 H12B . 0.9800
C12 H12C . 0.9800
C13A C14A . 1.471(17)
C13A H13A . 0.9900
C13A H13B . 0.9900
C14A C15A . 1.510(17)
C14A H14A . 0.9900
C14A H14B . 0.9900
C15A C16A . 1.530(18)
C15A H15A . 0.9900
C15A H15B . 0.9900
C16A H16A . 0.9800
C16A H16B . 0.9800
C16A H16C . 0.9800
C13B C14B . 1.492(19)
C13B H13C . 0.9900
C13B H13D . 0.9900
C14B C15B . 1.534(19)
C14B H14C . 0.9900
C14B H14D . 0.9900
C15B C16B . 1.533(19)
C15B H15C . 0.9900
C15B H15D . 0.9900
C16B H16D . 0.9800
C16B H16E . 0.9800
C16B H16F . 0.9800
C17 C18 . 1.519(14)
C17 H17A . 0.9900
C17 H17B . 0.9900
C18 C19 . 1.533(15)
C18 H18A . 0.9900
C18 H18B . 0.9900
C19 C20 . 1.556(15)
C19 H19A . 0.9900
C19 H19B . 0.9900
C20 H20A . 0.9800
C20 H20B . 0.9800
C20 H20C . 0.9800
C21 C22 . 1.519(12)
C21 H21A . 0.9900
C21 H21B . 0.9900
C22 C23 . 1.518(13)
C22 H22A . 0.9900
C22 H22B . 0.9900
C23 C24 . 1.526(13)
C23 H23A . 0.9900
C23 H23B . 0.9900
C24 H24A . 0.9800
C24 H24B . 0.9800
C24 H24C . 0.9800
C25 C26 . 1.464(16)
C25 H25A . 0.9900
C25 H25B . 0.9900
C26 C27 . 1.500(16)
C26 H26A . 0.9900
C26 H26B . 0.9900
C27 C28 . 1.504(16)
C27 H27A . 0.9900
C27 H27B . 0.9900
C28 H28A . 0.9800
C28 H28B . 0.9800
C28 H28C . 0.9800
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
O2 Re1 O1 Th1 . -53.9(10)
O4 Re1 O1 Th1 . 66.8(9)
O3 Re1 O1 Th1 . -173.4(8)
O9 Th1 O1 Re1 . 113.6(9)
O13 Th1 O1 Re1 . -95.7(9)
O5 Th1 O1 Re1 4 -167.7(6)
O5 Th1 O1 Re1 . 5.6(8)
O6 Th1 O1 Re1 . 64.1(10)
O10 Th1 O1 Re1 . -41.3(10)
O1 Th1 O1 Re1 4 -172.1(7)
C5 P1 O5 Th1 . -72.6(17)
C9 P1 O5 Th1 . 167.5(15)
C1 P1 O5 Th1 . 50.5(17)
O9 Th1 O5 P1 . 81.4(17)
O13 Th1 O5 P1 . -141.5(16)
O5 Th1 O5 P1 4 -38(2)
O6 Th1 O5 P1 . 13.6(16)
O10 Th1 O5 P1 . -68.7(16)
O1 Th1 O5 P1 4 152.1(14)
O1 Th1 O5 P1 . 147.6(17)
O8 Re2 O6 Th1 . -61.9(4)
O8 Re2 O6 Th1 4 61.9(4)
O7 Re2 O6 Th1 . 180.000(3)
O9 Th1 O6 Re2 . 0.0000(10)
O13 Th1 O6 Re2 . 180.0
O5 Th1 O6 Re2 4 -105.84(19)
O5 Th1 O6 Re2 . 105.84(19)
O10 Th1 O6 Re2 . 180.000(2)
O1 Th1 O6 Re2 4 -49.5(3)
O1 Th1 O6 Re2 . 49.5(3)
C13A P2 O9 Th1 . 137.8(8)
C13A P2 O9 Th1 4 -137.9(8)
C17 P2 O9 Th1 . 0.000(4)
C13B P2 O9 Th1 . 103.6(12)
C13B P2 O9 Th1 4 -103.6(12)
O13 Th1 O9 P2 . 0.000(4)
O5 Th1 O9 P2 4 -107.8(2)
O5 Th1 O9 P2 . 107.8(2)
O6 Th1 O9 P2 . 180.000(3)
O10 Th1 O9 P2 . 180.0000(10)
O1 Th1 O9 P2 4 -41.3(2)
O1 Th1 O9 P2 . 41.3(2)
O11 Re3 O10 Th1 . 60.7(5)
O11 Re3 O10 Th1 4 -60.7(5)
O12 Re3 O10 Th1 . 180.000(2)
O9 Th1 O10 Re3 . 180.0
O13 Th1 O10 Re3 . 0.0000(10)
O5 Th1 O10 Re3 4 100.4(2)
O5 Th1 O10 Re3 . -100.4(2)
O6 Th1 O10 Re3 . 180.000(2)
O1 Th1 O10 Re3 4 53.8(3)
O1 Th1 O10 Re3 . -53.8(3)
C25 P3 O13 Th1 . -19.0(9)
C25 P3 O13 Th1 4 19.0(9)
C21 P3 O13 Th1 4 119.2(6)
C21 P3 O13 Th1 . -119.2(6)
O9 Th1 O13 P3 . 0.000(6)
O5 Th1 O13 P3 4 109.85(19)
O5 Th1 O13 P3 . -109.86(19)
O6 Th1 O13 P3 . 180.000(3)
O10 Th1 O13 P3 . 180.000(5)
O1 Th1 O13 P3 4 40.6(2)
O1 Th1 O13 P3 . -40.6(2)
O5 P1 C1 C2 . -66.0(9)
C5 P1 C1 C2 . 56.2(10)
C9 P1 C1 C2 . 174.6(8)
P1 C1 C2 C3 . 176.0(8)
C1 C2 C3 C4 . 65.2(14)
O5 P1 C5 C6 . 177.7(8)
C9 P1 C5 C6 . -62.0(10)
C1 P1 C5 C6 . 54.1(10)
P1 C5 C6 C7 . -177.7(8)
C5 C6 C7 C8 . -177.7(11)
O5 P1 C9 C10 . -58.1(8)
C5 P1 C9 C10 . -178.1(7)
C1 P1 C9 C10 . 62.6(9)
P1 C9 C10 C11 . 179.9(7)
C9 C10 C11 C12 . 68.6(13)
O9 P2 C13A C14A . -46.8(19)
C13A P2 C13A C14A 4 -156.3(14)
C17 P2 C13A C14A . 88.4(18)
C13B P2 C13A C14A . 48(2)
C13B P2 C13A C14A 4 -169.4(19)
P2 C13A C14A C15A . -166(2)
C13A C14A C15A C16A . 14(4)
O9 P2 C13B C14B . -9(4)
C13A P2 C13B C14B . -108(5)
C13A P2 C13B C14B 4 -132(4)
C17 P2 C13B C14B . 107(4)
C13B P2 C13B C14B 4 -156(2)
P2 C13B C14B C15B . 113(4)
C13B C14B C15B C16B . 87(4)
O9 P2 C17 C18 . 180.0000(10)
C13A P2 C17 C18 . 44.7(7)
C13A P2 C17 C18 4 -44.7(7)
C13B P2 C17 C18 . 64.4(9)
C13B P2 C17 C18 4 -64.4(9)
P2 C17 C18 C19 . 180.000(2)
C17 C18 C19 C20 . 180.000(2)
O13 P3 C21 C22 . 169.7(13)
C25 P3 C21 C22 . 54.5(16)
C25 P3 C21 C22 4 36.0(18)
C21 P3 C21 C22 4 -71.8(17)
P3 C21 C22 C23 . -178.1(12)
C21 C22 C23 C24 . 179.3(15)
O13 P3 C25 C26 . 47(2)
C25 P3 C25 C26 4 -51(2)
C21 P3 C25 C26 4 -84(2)
C21 P3 C25 C26 . 157(2)
P3 C25 C26 C27 . 154.8(13)
C25 C26 C27 C28 . 155.4(14)
