#------------------------------------------------------------------------------
#$Date: 2016-03-25 07:49:35 +0100 (vie 25 de mar de 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001225.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_7001225
loop_
_publ_author_name
'Hołyńska, Małgorzata'
'Lis, Tadeusz'
_publ_section_title
;
 Remarkably stable dinuclear, diamagnetic rhenium(VI) salts with the
 [ReOCl4OReOCl4]2− anion
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3840
_journal_page_last               3846
_journal_paper_doi               10.1039/b823327f
_journal_year                    2009
_chemical_formula_moiety         '2(C20 H20 P), Cl8 O3 Re2'
_chemical_formula_sum            'C40 H40 Cl8 O3 P2 Re2'
_chemical_formula_weight         1286.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 93.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.762(5)
_cell_length_b                   14.459(4)
_cell_length_c                   18.389(6)
_cell_measurement_reflns_used    25235
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.94
_cell_measurement_theta_min      2.95
_cell_volume                     4450(2)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       ω
_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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.1268
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         38.94
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    6.025
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.301
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'Oxford Diffraction, 2006'
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.34
_refine_diff_density_min         -1.19
_refine_diff_density_rms         0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         23590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0407
_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)+(0.0142P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                12169
_reflns_number_total             23590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b823327f.txt
_cod_data_source_block           net1abs
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7001225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.192943(6) 0.234087(7) 0.578893(6) 0.01808(3) Uani 1 1 d . . .
O1 O 0.26152(11) 0.24387(13) 0.50425(11) 0.0236(4) Uani 1 1 d . . .
O21 O 0.22848(12) 0.13456(13) 0.61452(13) 0.0341(6) Uani 1 1 d . . .
Cl11 Cl 0.13435(4) 0.37924(4) 0.53041(4) 0.02068(14) Uani 1 1 d . . .
Cl21 Cl 0.09461(4) 0.24415(5) 0.66576(4) 0.02679(15) Uani 1 1 d . . .
Cl31 Cl 0.09593(4) 0.16351(5) 0.50011(4) 0.02456(15) Uani 1 1 d . . .
Cl41 Cl 0.27207(4) 0.33189(5) 0.65422(4) 0.02504(16) Uani 1 1 d . . .
Re2 Re 0.329717(6) 0.254926(7) 0.429013(6) 0.01901(3) Uani 1 1 d . . .
O22 O 0.29351(12) 0.35461(13) 0.39458(14) 0.0383(6) Uani 1 1 d . . .
Cl12 Cl 0.38635(4) 0.10800(4) 0.47524(4) 0.02203(15) Uani 1 1 d . . .
Cl22 Cl 0.42833(4) 0.24563(6) 0.34286(4) 0.03179(16) Uani 1 1 d . . .
Cl32 Cl 0.42663(4) 0.32367(5) 0.50857(4) 0.02553(16) Uani 1 1 d . . .
Cl42 Cl 0.24948(4) 0.15993(5) 0.35191(4) 0.02537(16) Uani 1 1 d . . .
P1 P 0.14581(4) 0.65256(4) 0.62596(4) 0.01504(14) Uani 1 1 d . . .
C21 C 0.07837(16) 0.61818(17) 0.55081(15) 0.0179(6) Uani 1 1 d . . .
H21A H 0.0900 0.5533 0.5379 0.022 Uiso 1 1 calc R . .
H21B H 0.0230 0.6204 0.5668 0.022 Uiso 1 1 calc R . .
C11 C 0.08354(17) 0.67819(18) 0.48282(16) 0.0224(6) Uani 1 1 d . . .
H11A H 0.0454 0.6555 0.4445 0.034 Uiso 1 1 calc R . .
H11B H 0.1378 0.6751 0.4657 0.034 Uiso 1 1 calc R . .
H11C H 0.0707 0.7424 0.4946 0.034 Uiso 1 1 calc R . .
C121 C 0.12081(15) 0.59598(17) 0.70857(15) 0.0154(5) Uani 1 1 d . . .
C221 C 0.10967(15) 0.64812(19) 0.77123(16) 0.0197(6) Uani 1 1 d . . .
H221 H 0.1118 0.7137 0.7694 0.024 Uiso 1 1 calc R . .
C321 C 0.09552(16) 0.6037(2) 0.83583(16) 0.0220(6) Uani 1 1 d . . .
H321 H 0.0888 0.6391 0.8786 0.026 Uiso 1 1 calc R . .
C421 C 0.09101(17) 0.5086(2) 0.83890(16) 0.0239(6) Uani 1 1 d . . .
H421 H 0.0805 0.4787 0.8834 0.029 Uiso 1 1 calc R . .
C521 C 0.10188(18) 0.45678(19) 0.77663(17) 0.0255(7) Uani 1 1 d . . .
H521 H 0.0985 0.3913 0.7787 0.031 Uiso 1 1 calc R . .
C621 C 0.11758(17) 0.49949(18) 0.71132(16) 0.0211(6) Uani 1 1 d . . .
H621 H 0.1260 0.4636 0.6691 0.025 Uiso 1 1 calc R . .
C111 C 0.13446(15) 0.77528(17) 0.63822(14) 0.0167(5) Uani 1 1 d . . .
C211 C 0.19878(16) 0.83557(18) 0.64702(16) 0.0202(6) Uani 1 1 d . . .
H211 H 0.2518 0.8129 0.6448 0.024 Uiso 1 1 calc R . .
C311 C 0.18560(19) 0.92947(18) 0.65907(17) 0.0266(7) Uani 1 1 d . . .
H311 H 0.2296 0.9706 0.6657 0.032 Uiso 1 1 calc R . .
C411 C 0.10818(18) 0.96259(18) 0.66139(17) 0.0243(6) Uani 1 1 d . . .
H411 H 0.0992 1.0266 0.6693 0.029 Uiso 1 1 calc R . .
C511 C 0.04394(18) 0.90293(19) 0.65233(17) 0.0249(7) Uani 1 1 d . . .
H511 H -0.0090 0.9261 0.6539 0.030 Uiso 1 1 calc R . .
C611 C 0.05655(17) 0.80917(18) 0.64088(17) 0.0226(6) Uani 1 1 d . . .
H611 H 0.0124 0.7682 0.6349 0.027 Uiso 1 1 calc R . .
C131 C 0.24740(15) 0.62265(17) 0.60958(15) 0.0160(5) Uani 1 1 d . . .
C231 C 0.26704(17) 0.57835(18) 0.54550(16) 0.0200(6) Uani 1 1 d . . .
H231 H 0.2267 0.5650 0.5087 0.024 Uiso 1 1 calc R . .
C331 C 0.34608(17) 0.55381(19) 0.53583(18) 0.0251(7) Uani 1 1 d . . .
H331 H 0.3599 0.5235 0.4925 0.030 Uiso 1 1 calc R . .
C431 C 0.40433(17) 0.5738(2) 0.58962(18) 0.0273(7) Uani 1 1 d . . .
H431 H 0.4585 0.5587 0.5824 0.033 Uiso 1 1 calc R . .
C531 C 0.38469(17) 0.6157(2) 0.65410(17) 0.0251(6) Uani 1 1 d . . .
H531 H 0.4253 0.6280 0.6909 0.030 Uiso 1 1 calc R . .
C631 C 0.30633(16) 0.63983(19) 0.66526(16) 0.0222(6) Uani 1 1 d . . .
H631 H 0.2927 0.6675 0.7098 0.027 Uiso 1 1 calc R . .
P2 P 0.65653(4) 0.16858(4) 0.63240(4) 0.01485(14) Uani 1 1 d . . .
C22 C 0.59341(16) 0.13542(18) 0.55400(15) 0.0180(6) Uani 1 1 d . . .
H22A H 0.6032 0.0694 0.5431 0.022 Uiso 1 1 calc R . .
H22B H 0.5369 0.1415 0.5662 0.022 Uiso 1 1 calc R . .
C12 C 0.60638(17) 0.19214(18) 0.48603(15) 0.0228(6) Uani 1 1 d . . .
H12A H 0.5702 0.1703 0.4460 0.034 Uiso 1 1 calc R . .
H12B H 0.6618 0.1852 0.4726 0.034 Uiso 1 1 calc R . .
H12C H 0.5955 0.2574 0.4957 0.034 Uiso 1 1 calc R . .
C122 C 0.62913(15) 0.10818(17) 0.71281(15) 0.0160(5) Uani 1 1 d . . .
C222 C 0.62829(15) 0.15667(19) 0.77829(15) 0.0185(6) Uani 1 1 d . . .
H222 H 0.6383 0.2214 0.7793 0.022 Uiso 1 1 calc R . .
C322 C 0.61280(17) 0.1100(2) 0.84212(17) 0.0243(6) Uani 1 1 d . . .
H322 H 0.6127 0.1424 0.8871 0.029 Uiso 1 1 calc R . .
C422 C 0.59761(17) 0.0164(2) 0.83965(18) 0.0280(7) Uani 1 1 d . . .
H422 H 0.5865 -0.0154 0.8832 0.034 Uiso 1 1 calc R . .
C522 C 0.59830(17) -0.03232(19) 0.77466(18) 0.0267(7) Uani 1 1 d . . .
H522 H 0.5878 -0.0969 0.7739 0.032 Uiso 1 1 calc R . .
C622 C 0.61445(16) 0.01361(18) 0.71081(17) 0.0211(6) Uani 1 1 d . . .
H622 H 0.6155 -0.0193 0.6662 0.025 Uiso 1 1 calc R . .
C112 C 0.75928(15) 0.14294(17) 0.61851(16) 0.0166(5) Uani 1 1 d . . .
C212 C 0.81771(16) 0.16883(18) 0.67279(16) 0.0206(6) Uani 1 1 d . . .
H212 H 0.8026 0.1995 0.7156 0.025 Uiso 1 1 calc R . .
C312 C 0.89707(16) 0.1492(2) 0.66320(17) 0.0241(6) Uani 1 1 d . . .
H312 H 0.9369 0.1680 0.6989 0.029 Uiso 1 1 calc R . .
C412 C 0.91891(17) 0.10196(19) 0.60160(17) 0.0255(7) Uani 1 1 d . . .
H412 H 0.9737 0.0897 0.5951 0.031 Uiso 1 1 calc R . .
C512 C 0.86170(17) 0.07252(19) 0.54959(17) 0.0240(6) Uani 1 1 d . . .
H512 H 0.8769 0.0385 0.5084 0.029 Uiso 1 1 calc R . .
C612 C 0.78150(17) 0.09320(17) 0.55825(17) 0.0211(6) Uani 1 1 d . . .
H612 H 0.7419 0.0732 0.5228 0.025 Uiso 1 1 calc R . .
C132 C 0.64158(16) 0.29058(17) 0.64811(15) 0.0177(6) Uani 1 1 d . . .
C232 C 0.56234(17) 0.31813(19) 0.65761(17) 0.0229(6) Uani 1 1 d . . .
H23A H 0.5202 0.2741 0.6541 0.028 Uiso 1 1 calc R . .
C332 C 0.54642(18) 0.4099(2) 0.67205(16) 0.0254(7) Uani 1 1 d . . .
H332 H 0.4930 0.4291 0.6782 0.031 Uiso 1 1 calc R . .
C432 C 0.60780(19) 0.47392(19) 0.67767(17) 0.0264(7) Uani 1 1 d . . .
H432 H 0.5964 0.5368 0.6878 0.032 Uiso 1 1 calc R . .
C532 C 0.68562(19) 0.44656(18) 0.66855(17) 0.0263(7) Uani 1 1 d . . .
H532 H 0.7275 0.4908 0.6726 0.032 Uiso 1 1 calc R . .
C632 C 0.70308(17) 0.35479(18) 0.65356(16) 0.0207(6) Uani 1 1 d . . .
H632 H 0.7566 0.3362 0.6471 0.025 Uiso 1 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O21 Re1 O1 97.71(11) . . ?
O21 Re1 Cl41 96.32(8) . . ?
O1 Re1 Cl41 92.18(6) . . ?
O21 Re1 Cl31 94.98(7) . . ?
O1 Re1 Cl31 90.74(6) . . ?
Cl41 Re1 Cl31 167.84(2) . . ?
O21 Re1 Cl21 91.99(9) . . ?
O1 Re1 Cl21 170.28(6) . . ?
Cl41 Re1 Cl21 87.50(3) . . ?
Cl31 Re1 Cl21 87.63(3) . . ?
O21 Re1 Cl11 176.92(8) . . ?
O1 Re1 Cl11 85.28(6) . . ?
Cl41 Re1 Cl11 84.31(3) . . ?
Cl31 Re1 Cl11 84.18(3) . . ?
Cl21 Re1 Cl11 85.02(3) . . ?
Re1 O1 Re2 179.34(13) . . ?
O22 Re2 O1 97.53(11) . . ?
O22 Re2 Cl42 95.28(8) . . ?
O1 Re2 Cl42 92.53(6) . . ?
O22 Re2 Cl32 95.45(8) . . ?
O1 Re2 Cl32 90.32(6) . . ?
Cl42 Re2 Cl32 168.44(2) . . ?
O22 Re2 Cl22 92.75(9) . . ?
O1 Re2 Cl22 169.65(6) . . ?
Cl42 Re2 Cl22 87.72(3) . . ?
Cl32 Re2 Cl22 87.49(3) . . ?
O22 Re2 Cl12 177.63(9) . . ?
O1 Re2 Cl12 84.81(6) . . ?
Cl42 Re2 Cl12 84.28(3) . . ?
Cl32 Re2 Cl12 84.83(3) . . ?
Cl22 Re2 Cl12 84.92(3) . . ?
C121 P1 C131 107.46(12) . . ?
C121 P1 C111 108.17(13) . . ?
C131 P1 C111 111.45(12) . . ?
C121 P1 C21 110.88(13) . . ?
C131 P1 C21 111.34(13) . . ?
C111 P1 C21 107.52(12) . . ?
C11 C21 P1 114.09(19) . . ?
C11 C21 H21A 108.7 . . ?
P1 C21 H21A 108.7 . . ?
C11 C21 H21B 108.7 . . ?
P1 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C621 C121 C221 120.1(3) . . ?
C621 C121 P1 119.8(2) . . ?
C221 C121 P1 120.0(2) . . ?
C321 C221 C121 119.7(3) . . ?
C321 C221 H221 120.2 . . ?
C121 C221 H221 120.2 . . ?
C421 C321 C221 120.7(3) . . ?
C421 C321 H321 119.6 . . ?
C221 C321 H321 119.6 . . ?
C321 C421 C521 119.6(3) . . ?
C321 C421 H421 120.2 . . ?
C521 C421 H421 120.2 . . ?
C621 C521 C421 120.9(3) . . ?
C621 C521 H521 119.6 . . ?
C421 C521 H521 119.6 . . ?
C521 C621 C121 119.0(3) . . ?
C521 C621 H621 120.5 . . ?
C121 C621 H621 120.5 . . ?
C211 C111 C611 119.8(2) . . ?
C211 C111 P1 123.1(2) . . ?
C611 C111 P1 117.1(2) . . ?
C111 C211 C311 120.0(3) . . ?
C111 C211 H211 120.0 . . ?
C311 C211 H211 120.0 . . ?
C411 C311 C211 119.9(3) . . ?
C411 C311 H311 120.1 . . ?
C211 C311 H311 120.1 . . ?
C511 C411 C311 120.3(3) . . ?
C511 C411 H411 119.8 . . ?
C311 C411 H411 119.8 . . ?
C411 C511 C611 120.2(3) . . ?
C411 C511 H511 119.9 . . ?
C611 C511 H511 119.9 . . ?
C511 C611 C111 119.8(3) . . ?
C511 C611 H611 120.1 . . ?
C111 C611 H611 120.1 . . ?
C231 C131 C631 120.5(3) . . ?
C231 C131 P1 121.4(2) . . ?
C631 C131 P1 118.0(2) . . ?
C331 C231 C131 119.7(3) . . ?
C331 C231 H231 120.2 . . ?
C131 C231 H231 120.2 . . ?
C431 C331 C231 119.7(3) . . ?
C431 C331 H331 120.2 . . ?
C231 C331 H331 120.2 . . ?
C331 C431 C531 120.8(3) . . ?
C331 C431 H431 119.6 . . ?
C531 C431 H431 119.6 . . ?
C631 C531 C431 120.6(3) . . ?
C631 C531 H531 119.7 . . ?
C431 C531 H531 119.7 . . ?
C531 C631 C131 118.8(3) . . ?
C531 C631 H631 120.6 . . ?
C131 C631 H631 120.6 . . ?
C112 P2 C122 107.93(12) . . ?
C112 P2 C22 110.87(14) . . ?
C122 P2 C22 111.25(13) . . ?
C112 P2 C132 111.55(12) . . ?
C122 P2 C132 107.36(13) . . ?
C22 P2 C132 107.85(12) . . ?
C12 C22 P2 114.14(19) . . ?
C12 C22 H22A 108.7 . . ?
P2 C22 H22A 108.7 . . ?
C12 C22 H22B 108.7 . . ?
P2 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C12 H12A 109.5 . . ?
C22 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C22 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C622 C122 C222 120.5(3) . . ?
C622 C122 P2 120.6(2) . . ?
C222 C122 P2 118.8(2) . . ?
C322 C222 C122 119.7(3) . . ?
C322 C222 H222 120.1 . . ?
C122 C222 H222 120.1 . . ?
C422 C322 C222 119.5(3) . . ?
C422 C322 H322 120.3 . . ?
C222 C322 H322 120.3 . . ?
C322 C422 C522 121.1(3) . . ?
C322 C422 H422 119.4 . . ?
C522 C422 H422 119.4 . . ?
C422 C522 C622 119.8(3) . . ?
C422 C522 H522 120.1 . . ?
C622 C522 H522 120.1 . . ?
C522 C622 C122 119.4(3) . . ?
C522 C622 H622 120.3 . . ?
C122 C622 H622 120.3 . . ?
C612 C112 C212 119.7(3) . . ?
C612 C112 P2 121.5(2) . . ?
C212 C112 P2 118.6(2) . . ?
C312 C212 C112 119.4(3) . . ?
C312 C212 H212 120.3 . . ?
C112 C212 H212 120.3 . . ?
C212 C312 C412 120.3(3) . . ?
C212 C312 H312 119.8 . . ?
C412 C312 H312 119.8 . . ?
C512 C412 C312 120.7(3) . . ?
C512 C412 H412 119.6 . . ?
C312 C412 H412 119.6 . . ?
C412 C512 C612 119.4(3) . . ?
C412 C512 H512 120.3 . . ?
C612 C512 H512 120.3 . . ?
C112 C612 C512 120.3(3) . . ?
C112 C612 H612 119.8 . . ?
C512 C612 H612 119.8 . . ?
C632 C132 C232 120.3(2) . . ?
C632 C132 P2 123.8(2) . . ?
C232 C132 P2 115.9(2) . . ?
C332 C232 C132 119.3(3) . . ?
C332 C232 H23A 120.3 . . ?
C132 C232 H23A 120.3 . . ?
C232 C332 C432 120.4(3) . . ?
C232 C332 H332 119.8 . . ?
C432 C332 H332 119.8 . . ?
C532 C432 C332 120.1(3) . . ?
C532 C432 H432 119.9 . . ?
C332 C432 H432 119.9 . . ?
C432 C532 C632 120.5(3) . . ?
C432 C532 H532 119.7 . . ?
C632 C532 H532 119.7 . . ?
C132 C632 C532 119.3(3) . . ?
C132 C632 H632 120.3 . . ?
C532 C632 H632 120.3 . . ?
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 O21 1.677(2) . ?
Re1 O1 1.844(2) . ?
Re1 Cl41 2.3395(9) . ?
Re1 Cl31 2.3500(10) . ?
Re1 Cl21 2.3628(11) . ?
Re1 Cl11 2.4631(8) . ?
O1 Re2 1.850(2) . ?
Re2 O22 1.6745(19) . ?
Re2 Cl42 2.3439(9) . ?
Re2 Cl32 2.3457(10) . ?
Re2 Cl22 2.3562(11) . ?
Re2 Cl12 2.4591(8) . ?
P1 C121 1.795(3) . ?
P1 C131 1.798(3) . ?
P1 C111 1.800(3) . ?
P1 C21 1.806(3) . ?
C21 C11 1.528(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C121 C621 1.397(4) . ?
C121 C221 1.398(4) . ?
C221 C321 1.383(4) . ?
C221 H221 0.9500 . ?
C321 C421 1.378(4) . ?
C321 H321 0.9500 . ?
C421 C521 1.389(4) . ?
C421 H421 0.9500 . ?
C521 C621 1.389(4) . ?
C521 H521 0.9500 . ?
C621 H621 0.9500 . ?
C111 C211 1.389(4) . ?
C111 C611 1.398(4) . ?
C211 C311 1.395(4) . ?
C211 H211 0.9500 . ?
C311 C411 1.386(4) . ?
C311 H311 0.9500 . ?
C411 C511 1.382(4) . ?
C411 H411 0.9500 . ?
C511 C611 1.390(4) . ?
C511 H511 0.9500 . ?
C611 H611 0.9500 . ?
C131 C231 1.397(4) . ?
C131 C631 1.405(4) . ?
C231 C331 1.393(4) . ?
C231 H231 0.9500 . ?
C331 C431 1.381(4) . ?
C331 H331 0.9500 . ?
C431 C531 1.387(4) . ?
C431 H431 0.9500 . ?
C531 C631 1.385(4) . ?
C531 H531 0.9500 . ?
C631 H631 0.9500 . ?
P2 C112 1.794(3) . ?
P2 C122 1.799(3) . ?
P2 C22 1.805(3) . ?
P2 C132 1.807(3) . ?
C22 C12 1.521(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C122 C622 1.389(4) . ?
C122 C222 1.394(4) . ?
C222 C322 1.391(4) . ?
C222 H222 0.9500 . ?
C322 C422 1.377(4) . ?
C322 H322 0.9500 . ?
C422 C522 1.388(4) . ?
C422 H422 0.9500 . ?
C522 C622 1.389(4) . ?
C522 H522 0.9500 . ?
C622 H622 0.9500 . ?
C112 C612 1.389(4) . ?
C112 C212 1.410(4) . ?
C212 C312 1.381(4) . ?
C212 H212 0.9500 . ?
C312 C412 1.389(4) . ?
C312 H312 0.9500 . ?
C412 C512 1.383(4) . ?
C412 H412 0.9500 . ?
C512 C612 1.395(4) . ?
C512 H512 0.9500 . ?
C612 H612 0.9500 . ?
C132 C632 1.387(4) . ?
C132 C232 1.407(4) . ?
C232 C332 1.382(4) . ?
C232 H23A 0.9500 . ?
C332 C432 1.384(4) . ?
C332 H332 0.9500 . ?
C432 C532 1.382(4) . ?
C432 H432 0.9500 . ?
C532 C632 1.390(4) . ?
C532 H532 0.9500 . ?
C632 H632 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C311 H311 O21 0.95 2.55 3.170(3) 123 1_565
C21 H21A Cl11 0.99 2.63 3.605(3) 168 .
C321 H321 Cl12 0.95 2.73 3.471(3) 135 2_556
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C121 P1 C21 C11 167.26(19) . . . . ?
C131 P1 C21 C11 -73.2(2) . . . . ?
C111 P1 C21 C11 49.2(2) . . . . ?
C131 P1 C121 C621 -65.4(2) . . . . ?
C111 P1 C121 C621 174.1(2) . . . . ?
C21 P1 C121 C621 56.5(2) . . . . ?
C131 P1 C121 C221 110.5(2) . . . . ?
C111 P1 C121 C221 -10.0(2) . . . . ?
C21 P1 C121 C221 -127.7(2) . . . . ?
C621 C121 C221 C321 0.0(4) . . . . ?
P1 C121 C221 C321 -175.8(2) . . . . ?
C121 C221 C321 C421 -1.0(4) . . . . ?
C221 C321 C421 C521 0.9(4) . . . . ?
C321 C421 C521 C621 0.3(4) . . . . ?
C421 C521 C621 C121 -1.2(4) . . . . ?
C221 C121 C621 C521 1.1(4) . . . . ?
P1 C121 C621 C521 177.0(2) . . . . ?
C121 P1 C111 C211 107.0(2) . . . . ?
C131 P1 C111 C211 -10.9(3) . . . . ?
C21 P1 C111 C211 -133.2(2) . . . . ?
C121 P1 C111 C611 -71.1(2) . . . . ?
C131 P1 C111 C611 171.0(2) . . . . ?
C21 P1 C111 C611 48.7(3) . . . . ?
C611 C111 C211 C311 0.5(4) . . . . ?
P1 C111 C211 C311 -177.5(2) . . . . ?
C111 C211 C311 C411 -0.7(5) . . . . ?
C211 C311 C411 C511 0.4(5) . . . . ?
C311 C411 C511 C611 0.1(5) . . . . ?
C411 C511 C611 C111 -0.3(5) . . . . ?
C211 C111 C611 C511 0.0(4) . . . . ?
P1 C111 C611 C511 178.2(2) . . . . ?
C121 P1 C131 C231 121.5(2) . . . . ?
C111 P1 C131 C231 -120.1(2) . . . . ?
C21 P1 C131 C231 -0.1(3) . . . . ?
C121 P1 C131 C631 -54.5(2) . . . . ?
C111 P1 C131 C631 63.9(2) . . . . ?
C21 P1 C131 C631 -176.1(2) . . . . ?
C631 C131 C231 C331 -2.1(4) . . . . ?
P1 C131 C231 C331 -178.0(2) . . . . ?
C131 C231 C331 C431 -0.2(4) . . . . ?
C231 C331 C431 C531 1.8(4) . . . . ?
C331 C431 C531 C631 -1.1(4) . . . . ?
C431 C531 C631 C131 -1.2(4) . . . . ?
C231 C131 C631 C531 2.8(4) . . . . ?
P1 C131 C631 C531 178.9(2) . . . . ?
C112 P2 C22 C12 -67.0(2) . . . . ?
C122 P2 C22 C12 172.91(19) . . . . ?
C132 P2 C22 C12 55.4(2) . . . . ?
C112 P2 C122 C622 -76.3(2) . . . . ?
C22 P2 C122 C622 45.5(3) . . . . ?
C132 P2 C122 C622 163.3(2) . . . . ?
C112 P2 C122 C222 99.3(2) . . . . ?
C22 P2 C122 C222 -138.9(2) . . . . ?
C132 P2 C122 C222 -21.1(2) . . . . ?
C622 C122 C222 C322 0.1(4) . . . . ?
P2 C122 C222 C322 -175.5(2) . . . . ?
C122 C222 C322 C422 -0.7(4) . . . . ?
C222 C322 C422 C522 0.7(4) . . . . ?
C322 C422 C522 C622 -0.1(4) . . . . ?
C422 C522 C622 C122 -0.5(4) . . . . ?
C222 C122 C622 C522 0.5(4) . . . . ?
P2 C122 C622 C522 176.0(2) . . . . ?
C122 P2 C112 C612 114.4(2) . . . . ?
C22 P2 C112 C612 -7.6(3) . . . . ?
C132 P2 C112 C612 -127.9(2) . . . . ?
C122 P2 C112 C212 -61.3(2) . . . . ?
C22 P2 C112 C212 176.7(2) . . . . ?
C132 P2 C112 C212 56.4(2) . . . . ?
C612 C112 C212 C312 3.9(4) . . . . ?
P2 C112 C212 C312 179.6(2) . . . . ?
C112 C212 C312 C412 -1.8(4) . . . . ?
C212 C312 C412 C512 -1.1(4) . . . . ?
C312 C412 C512 C612 2.0(4) . . . . ?
C212 C112 C612 C512 -3.0(4) . . . . ?
P2 C112 C612 C512 -178.6(2) . . . . ?
C412 C512 C612 C112 0.0(4) . . . . ?
C112 P2 C132 C632 -4.1(3) . . . . ?
C122 P2 C132 C632 114.0(3) . . . . ?
C22 P2 C132 C632 -126.0(3) . . . . ?
C112 P2 C132 C232 178.3(2) . . . . ?
C122 P2 C132 C232 -63.7(2) . . . . ?
C22 P2 C132 C232 56.3(3) . . . . ?
C632 C132 C232 C332 0.3(4) . . . . ?
P2 C132 C232 C332 178.1(2) . . . . ?
C132 C232 C332 C432 -0.5(5) . . . . ?
C232 C332 C432 C532 0.3(5) . . . . ?
C332 C432 C532 C632 0.1(5) . . . . ?
C232 C132 C632 C532 0.0(4) . . . . ?
P2 C132 C632 C532 -177.5(2) . . . . ?
C432 C532 C632 C132 -0.3(5) . . . . ?
