#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307540.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_4307540
loop_
_publ_author_name
'Justin G. Hinman'
'Alan J. Lough'
'Robert H. Morris'
_publ_section_title
;
Properties of the Polyhydride Anions [WH5(PMe2Ph)3]- and [ReH4(PMePh2)3]- and
Periodic Trends in the Acidity of Polyhydride Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4392
_journal_page_last               4401
_journal_paper_doi               10.1021/ic062037b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C39 H43 P3 Re, C18 H36 K N2 O6'
_chemical_formula_sum            'C57 H79 K N2 O6 P3 Re'
_chemical_formula_weight         1206.43
_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                 102.6630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.6572(3)
_cell_length_b                   13.7512(2)
_cell_length_c                   31.9934(4)
_cell_measurement_reflns_used    73526
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     11442.5(3)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'SHELXTL V6.1'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1(Sheldrick, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.080
_diffrn_reflns_av_sigmaI/netI    0.095
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            74078
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_T_max  0.7069
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.176
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         26070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+5.8374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                18112
_reflns_number_total             26070
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic062037bsi20061024_110742.cif
_cod_data_source_block           '[K(2,2,2-crypt)][ReH4(PMePh2)3]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4307540
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
Re1A Re 0.416258(7) 0.169816(12) 0.809807(6) 0.02261(5) Uani 1 1 d . . .
H1 H 0.3992(14) 0.276(3) 0.8098(12) 0.027 Uiso 1 1 d . . .
H2 H 0.4659(13) 0.238(3) 0.8287(12) 0.027 Uiso 1 1 d . . .
H3 H 0.4703(14) 0.107(3) 0.8186(12) 0.027 Uiso 1 1 d . . .
H4 H 0.4072(14) 0.055(3) 0.7955(12) 0.027 Uiso 1 1 d . . .
P1A P 0.32676(4) 0.14833(8) 0.78778(4) 0.0253(3) Uani 1 1 d . . .
P2A P 0.41964(4) 0.13641(8) 0.88085(4) 0.0253(3) Uani 1 1 d . . .
P3A P 0.43824(4) 0.20321(8) 0.74482(4) 0.0235(3) Uani 1 1 d . . .
C1A C 0.30267(17) 0.0235(3) 0.78960(16) 0.0343(12) Uani 1 1 d . . .
H1AA H 0.2664 0.0209 0.7749 0.052 Uiso 1 1 calc R . .
H1AB H 0.3062 0.0035 0.8195 0.052 Uiso 1 1 calc R . .
H1AC H 0.3226 -0.0205 0.7754 0.052 Uiso 1 1 calc R . .
C2A C 0.38845(18) 0.2182(3) 0.91365(15) 0.0346(12) Uani 1 1 d . . .
H2AA H 0.3931 0.1918 0.9427 0.052 Uiso 1 1 calc R . .
H2AB H 0.3517 0.2231 0.9007 0.052 Uiso 1 1 calc R . .
H2AC H 0.4042 0.2828 0.9149 0.052 Uiso 1 1 calc R . .
C3A C 0.42835(17) 0.1077(3) 0.70328(15) 0.0327(11) Uani 1 1 d . . .
H3AA H 0.4427 0.1293 0.6791 0.049 Uiso 1 1 calc R . .
H3AB H 0.3915 0.0953 0.6933 0.049 Uiso 1 1 calc R . .
H3AC H 0.4456 0.0479 0.7153 0.049 Uiso 1 1 calc R . .
C11A C 0.28126(17) 0.2158(3) 0.81403(14) 0.0265(10) Uani 1 1 d . . .
C12A C 0.23527(19) 0.1771(4) 0.81995(17) 0.0431(14) Uani 1 1 d . . .
H12A H 0.2265 0.1119 0.8115 0.052 Uiso 1 1 calc R . .
C13A C 0.2017(2) 0.2319(4) 0.83810(18) 0.0521(16) Uani 1 1 d . . .
H13A H 0.1702 0.2040 0.8413 0.062 Uiso 1 1 calc R . .
C14A C 0.2135(2) 0.3262(4) 0.85146(17) 0.0428(13) Uani 1 1 d . . .
H14A H 0.1907 0.3633 0.8642 0.051 Uiso 1 1 calc R . .
C15A C 0.25855(19) 0.3647(4) 0.84587(17) 0.0420(13) Uani 1 1 d . . .
H15A H 0.2672 0.4297 0.8547 0.050 Uiso 1 1 calc R . .
C16A C 0.29217(19) 0.3103(3) 0.82749(17) 0.0388(13) Uani 1 1 d . . .
H16A H 0.3234 0.3390 0.8241 0.047 Uiso 1 1 calc R . .
C21A C 0.29747(15) 0.1801(3) 0.73178(14) 0.0246(10) Uani 1 1 d . . .
C22A C 0.29297(17) 0.1102(3) 0.69956(15) 0.0309(11) Uani 1 1 d . . .
H22A H 0.3016 0.0445 0.7071 0.037 Uiso 1 1 calc R . .
C23A C 0.27618(17) 0.1349(4) 0.65684(16) 0.0355(12) Uani 1 1 d . . .
H23A H 0.2741 0.0864 0.6354 0.043 Uiso 1 1 calc R . .
C24A C 0.26243(17) 0.2296(4) 0.64507(16) 0.0379(12) Uani 1 1 d . . .
H24A H 0.2507 0.2462 0.6157 0.046 Uiso 1 1 calc R . .
C25A C 0.26585(17) 0.3003(4) 0.67659(17) 0.0365(12) Uani 1 1 d . . .
H25A H 0.2562 0.3655 0.6689 0.044 Uiso 1 1 calc R . .
C26A C 0.28342(16) 0.2753(3) 0.71935(15) 0.0321(11) Uani 1 1 d . . .
H26A H 0.2859 0.3242 0.7407 0.039 Uiso 1 1 calc R . .
C31A C 0.48408(17) 0.1297(3) 0.91810(14) 0.0280(11) Uani 1 1 d . . .
C32A C 0.48987(19) 0.1090(3) 0.96134(16) 0.0378(12) Uani 1 1 d . . .
H32A H 0.4602 0.0964 0.9724 0.045 Uiso 1 1 calc R . .
C33A C 0.5383(2) 0.1061(4) 0.98891(17) 0.0473(14) Uani 1 1 d . . .
H33A H 0.5414 0.0921 1.0184 0.057 Uiso 1 1 calc R . .
C34A C 0.5818(2) 0.1235(3) 0.97338(17) 0.0422(13) Uani 1 1 d . . .
H34A H 0.6148 0.1217 0.9920 0.051 Uiso 1 1 calc R . .
C35A C 0.57677(17) 0.1434(3) 0.93049(16) 0.0320(12) Uani 1 1 d . . .
H35A H 0.6066 0.1550 0.9195 0.038 Uiso 1 1 calc R . .
C36A C 0.52843(17) 0.1467(3) 0.90316(15) 0.0286(11) Uani 1 1 d . . .
H36A H 0.5257 0.1608 0.8737 0.034 Uiso 1 1 calc R . .
C41A C 0.39515(16) 0.0178(3) 0.89469(14) 0.0271(10) Uani 1 1 d . . .
C42A C 0.42078(18) -0.0648(3) 0.88579(15) 0.0354(12) Uani 1 1 d . . .
H42A H 0.4510 -0.0582 0.8748 0.043 Uiso 1 1 calc R . .
C43A C 0.40299(19) -0.1568(3) 0.89268(17) 0.0409(13) Uani 1 1 d . . .
H43A H 0.4212 -0.2126 0.8866 0.049 Uiso 1 1 calc R . .
C44A C 0.3590(2) -0.1677(4) 0.90825(17) 0.0447(14) Uani 1 1 d . . .
H44A H 0.3469 -0.2308 0.9129 0.054 Uiso 1 1 calc R . .
C45A C 0.33280(19) -0.0869(4) 0.91695(16) 0.0404(13) Uani 1 1 d . . .
H45A H 0.3024 -0.0942 0.9275 0.048 Uiso 1 1 calc R . .
C46A C 0.35082(17) 0.0062(3) 0.91031(15) 0.0346(12) Uani 1 1 d . . .
H46A H 0.3326 0.0618 0.9165 0.041 Uiso 1 1 calc R . .
C51A C 0.41150(16) 0.3111(3) 0.71280(15) 0.0262(10) Uani 1 1 d . . .
C52A C 0.40953(18) 0.3980(3) 0.73457(16) 0.0327(11) Uani 1 1 d . . .
H52A H 0.4208 0.4000 0.7649 0.039 Uiso 1 1 calc R . .
C53A C 0.3910(2) 0.4825(3) 0.71203(18) 0.0449(14) Uani 1 1 d . . .
H53A H 0.3893 0.5413 0.7272 0.054 Uiso 1 1 calc R . .
C54A C 0.37518(19) 0.4813(4) 0.66850(18) 0.0434(14) Uani 1 1 d . . .
H54A H 0.3636 0.5396 0.6535 0.052 Uiso 1 1 calc R . .
C55A C 0.37598(18) 0.3961(4) 0.64641(17) 0.0415(13) Uani 1 1 d . . .
H55A H 0.3639 0.3948 0.6162 0.050 Uiso 1 1 calc R . .
C56A C 0.39454(17) 0.3113(3) 0.66843(16) 0.0312(11) Uani 1 1 d . . .
H56A H 0.3956 0.2527 0.6529 0.037 Uiso 1 1 calc R . .
C61A C 0.50815(16) 0.2252(3) 0.74587(14) 0.0234(10) Uani 1 1 d . . .
C62A C 0.52342(18) 0.2692(4) 0.71142(15) 0.0371(12) Uani 1 1 d . . .
H62A H 0.4980 0.2928 0.6880 0.045 Uiso 1 1 calc R . .
C63A C 0.57493(19) 0.2795(4) 0.71050(17) 0.0433(13) Uani 1 1 d . . .
H63A H 0.5843 0.3087 0.6864 0.052 Uiso 1 1 calc R . .
C64A C 0.61263(17) 0.2474(3) 0.74448(16) 0.0334(12) Uani 1 1 d . . .
H64A H 0.6480 0.2551 0.7442 0.040 Uiso 1 1 calc R . .
C65A C 0.59789(17) 0.2039(3) 0.77885(16) 0.0313(11) Uani 1 1 d . . .
H65A H 0.6234 0.1818 0.8025 0.038 Uiso 1 1 calc R . .
C66A C 0.54672(17) 0.1922(3) 0.77925(15) 0.0290(11) Uani 1 1 d . . .
H66A H 0.5376 0.1608 0.8030 0.035 Uiso 1 1 calc R . .
K1A K 0.49030(4) 0.64738(7) 0.83763(3) 0.0316(2) Uani 1 1 d . . .
O1A O 0.39336(12) 0.6941(2) 0.78546(12) 0.0443(9) Uani 1 1 d . . .
O2A O 0.39816(12) 0.5738(2) 0.85807(12) 0.0430(9) Uani 1 1 d . . .
O3A O 0.54312(12) 0.6151(2) 0.77126(11) 0.0399(9) Uani 1 1 d . . .
O4A O 0.53732(12) 0.4692(2) 0.83181(11) 0.0370(8) Uani 1 1 d . . .
O5A O 0.52692(12) 0.8371(2) 0.86011(11) 0.0376(8) Uani 1 1 d . . .
O6A O 0.54570(12) 0.6924(2) 0.92382(10) 0.0345(8) Uani 1 1 d . . .
N1A N 0.48336(16) 0.7982(3) 0.76869(14) 0.0433(11) Uani 1 1 d . . .
N2A N 0.49791(14) 0.4984(3) 0.90823(12) 0.0309(9) Uani 1 1 d . . .
C70A C 0.4307(2) 0.7988(4) 0.74191(18) 0.0515(15) Uani 1 1 d . . .
H70A H 0.4275 0.7448 0.7210 0.062 Uiso 1 1 calc R . .
H70B H 0.4254 0.8604 0.7255 0.062 Uiso 1 1 calc R . .
C71A C 0.3892(2) 0.7886(4) 0.76658(19) 0.0544(16) Uani 1 1 d . . .
H71A H 0.3932 0.8391 0.7891 0.065 Uiso 1 1 calc R . .
H71B H 0.3550 0.7967 0.7472 0.065 Uiso 1 1 calc R . .
C72A C 0.34924(18) 0.6711(4) 0.80223(18) 0.0462(14) Uani 1 1 d . . .
H72A H 0.3180 0.6723 0.7789 0.055 Uiso 1 1 calc R . .
H72B H 0.3451 0.7200 0.8239 0.055 Uiso 1 1 calc R . .
C73A C 0.35594(18) 0.5732(4) 0.82199(18) 0.0474(15) Uani 1 1 d . . .
H73A H 0.3242 0.5541 0.8311 0.057 Uiso 1 1 calc R . .
H73B H 0.3623 0.5251 0.8007 0.057 Uiso 1 1 calc R . .
C74A C 0.40401(18) 0.4827(4) 0.87983(17) 0.0403(13) Uani 1 1 d . . .
H74A H 0.4117 0.4312 0.8605 0.048 Uiso 1 1 calc R . .
H74B H 0.3717 0.4654 0.8885 0.048 Uiso 1 1 calc R . .
C75A C 0.44746(18) 0.4904(4) 0.91889(16) 0.0420(13) Uani 1 1 d . . .
H75A H 0.4418 0.5482 0.9357 0.050 Uiso 1 1 calc R . .
H75B H 0.4471 0.4323 0.9371 0.050 Uiso 1 1 calc R . .
C76A C 0.5211(2) 0.7743(4) 0.74283(18) 0.0520(15) Uani 1 1 d . . .
H76A H 0.5556 0.7959 0.7584 0.062 Uiso 1 1 calc R . .
H76B H 0.5124 0.8111 0.7156 0.062 Uiso 1 1 calc R . .
C77A C 0.5236(2) 0.6674(4) 0.73272(18) 0.0522(15) Uani 1 1 d . . .
H77A H 0.4888 0.6434 0.7192 0.063 Uiso 1 1 calc R . .
H77B H 0.5462 0.6573 0.7124 0.063 Uiso 1 1 calc R . .
C78A C 0.5462(2) 0.5142(3) 0.76208(17) 0.0421(13) Uani 1 1 d . . .
H78A H 0.5672 0.5045 0.7404 0.051 Uiso 1 1 calc R . .
H78B H 0.5113 0.4879 0.7504 0.051 Uiso 1 1 calc R . .
C79A C 0.57028(18) 0.4625(3) 0.80274(17) 0.0394(13) Uani 1 1 d . . .
H79A H 0.5761 0.3934 0.7966 0.047 Uiso 1 1 calc R . .
H79B H 0.6039 0.4924 0.8155 0.047 Uiso 1 1 calc R . .
C80A C 0.55476(19) 0.4101(3) 0.86860(17) 0.0407(13) Uani 1 1 d . . .
H80A H 0.5863 0.4385 0.8867 0.049 Uiso 1 1 calc R . .
H80B H 0.5631 0.3442 0.8597 0.049 Uiso 1 1 calc R . .
C81A C 0.51320(18) 0.4039(3) 0.89371(16) 0.0371(12) Uani 1 1 d . . .
H81A H 0.4826 0.3724 0.8756 0.045 Uiso 1 1 calc R . .
H81B H 0.5254 0.3619 0.9190 0.045 Uiso 1 1 calc R . .
C82A C 0.4947(2) 0.8955(3) 0.78844(19) 0.0491(15) Uani 1 1 d . . .
H82A H 0.4637 0.9199 0.7973 0.059 Uiso 1 1 calc R . .
H82B H 0.5024 0.9409 0.7667 0.059 Uiso 1 1 calc R . .
C83A C 0.5390(2) 0.8956(4) 0.82662(19) 0.0492(15) Uani 1 1 d . . .
H83A H 0.5700 0.8696 0.8183 0.059 Uiso 1 1 calc R . .
H83B H 0.5463 0.9630 0.8370 0.059 Uiso 1 1 calc R . .
C84A C 0.56381(19) 0.8485(3) 0.89930(17) 0.0426(14) Uani 1 1 d . . .
H84A H 0.5674 0.9183 0.9069 0.051 Uiso 1 1 calc R . .
H84B H 0.5977 0.8243 0.8959 0.051 Uiso 1 1 calc R . .
C85A C 0.54759(19) 0.7940(3) 0.93391(17) 0.0423(13) Uani 1 1 d . . .
H85A H 0.5723 0.8054 0.9615 0.051 Uiso 1 1 calc R . .
H85B H 0.5133 0.8166 0.9368 0.051 Uiso 1 1 calc R . .
C86A C 0.53327(19) 0.6355(3) 0.95747(17) 0.0411(13) Uani 1 1 d . . .
H86A H 0.4983 0.6520 0.9610 0.049 Uiso 1 1 calc R . .
H86B H 0.5579 0.6495 0.9848 0.049 Uiso 1 1 calc R . .
C87A C 0.53583(19) 0.5296(3) 0.94637(16) 0.0394(13) Uani 1 1 d . . .
H87A H 0.5707 0.5153 0.9419 0.047 Uiso 1 1 calc R . .
H87B H 0.5309 0.4903 0.9711 0.047 Uiso 1 1 calc R . .
Re1B Re 0.324841(7) 1.196855(13) 0.431886(6) 0.02704(6) Uani 1 1 d . . .
H5 H 0.3430(15) 1.311(3) 0.4473(13) 0.032 Uiso 1 1 d . . .
H6 H 0.2710(14) 1.267(3) 0.4270(13) 0.032 Uiso 1 1 d . . .
H7 H 0.2700(14) 1.133(3) 0.4163(13) 0.032 Uiso 1 1 d . . .
H8 H 0.3361(14) 1.084(3) 0.4225(13) 0.032 Uiso 1 1 d . . .
P1B P 0.41536(5) 1.19788(9) 0.45012(4) 0.0327(3) Uani 1 1 d . . .
P2B P 0.30515(5) 1.22836(9) 0.35916(4) 0.0316(3) Uani 1 1 d . . .
P3B P 0.31327(5) 1.15873(9) 0.49945(4) 0.0293(3) Uani 1 1 d . . .
C1B C 0.4490(2) 1.0814(4) 0.44889(18) 0.0500(15) Uani 1 1 d . . .
H1BA H 0.4859 1.0904 0.4608 0.075 Uiso 1 1 calc R . .
H1BB H 0.4439 1.0587 0.4192 0.075 Uiso 1 1 calc R . .
H1BC H 0.4353 1.0332 0.4660 0.075 Uiso 1 1 calc R . .
C2B C 0.23580(19) 1.2230(4) 0.33474(18) 0.0525(15) Uani 1 1 d . . .
H2BA H 0.2303 1.2364 0.3040 0.079 Uiso 1 1 calc R . .
H2BB H 0.2176 1.2717 0.3482 0.079 Uiso 1 1 calc R . .
H2BC H 0.2226 1.1581 0.3391 0.079 Uiso 1 1 calc R . .
C3B C 0.33173(18) 1.2468(4) 0.54379(15) 0.0388(12) Uani 1 1 d . . .
H3BA H 0.3192 1.2240 0.5687 0.058 Uiso 1 1 calc R . .
H3BB H 0.3165 1.3103 0.5347 0.058 Uiso 1 1 calc R . .
H3BC H 0.3693 1.2528 0.5515 0.058 Uiso 1 1 calc R . .
C11B C 0.45189(17) 1.2789(3) 0.42089(16) 0.0344(12) Uani 1 1 d . . .
C12B C 0.5007(2) 1.2591(5) 0.4142(2) 0.0660(19) Uani 1 1 d . . .
H12B H 0.5176 1.2007 0.4252 0.079 Uiso 1 1 calc R . .
C13B C 0.5251(2) 1.3240(5) 0.3915(2) 0.073(2) Uani 1 1 d . . .
H13B H 0.5583 1.3087 0.3871 0.088 Uiso 1 1 calc R . .
C14B C 0.5022(2) 1.4087(4) 0.37576(17) 0.0453(14) Uani 1 1 d . . .
H14B H 0.5192 1.4524 0.3605 0.054 Uiso 1 1 calc R . .
C15B C 0.45457(18) 1.4299(4) 0.38219(17) 0.0409(13) Uani 1 1 d . . .
H15B H 0.4382 1.4891 0.3716 0.049 Uiso 1 1 calc R . .
C16B C 0.42992(18) 1.3654(3) 0.40415(16) 0.0372(12) Uani 1 1 d . . .
H16B H 0.3965 1.3813 0.4079 0.045 Uiso 1 1 calc R . .
C21B C 0.44570(17) 1.2406(4) 0.50475(16) 0.0381(13) Uani 1 1 d . . .
C22B C 0.46257(18) 1.1768(4) 0.53906(18) 0.0459(14) Uani 1 1 d . . .
H22B H 0.4626 1.1087 0.5341 0.055 Uiso 1 1 calc R . .
C23B C 0.4795(2) 1.2133(5) 0.58085(19) 0.0550(16) Uani 1 1 d . . .
H23B H 0.4905 1.1695 0.6040 0.066 Uiso 1 1 calc R . .
C24B C 0.4804(2) 1.3118(5) 0.58844(19) 0.0578(17) Uani 1 1 d . . .
H24B H 0.4920 1.3359 0.6167 0.069 Uiso 1 1 calc R . .
C25B C 0.46434(19) 1.3757(4) 0.55479(18) 0.0499(15) Uani 1 1 d . . .
H25B H 0.4649 1.4438 0.5598 0.060 Uiso 1 1 calc R . .
C26B C 0.44758(18) 1.3395(4) 0.51404(17) 0.0408(13) Uani 1 1 d . . .
H26B H 0.4368 1.3842 0.4912 0.049 Uiso 1 1 calc R . .
C31B C 0.31537(17) 1.3490(3) 0.33605(16) 0.0312(11) Uani 1 1 d . . .
C32B C 0.3255(2) 1.3645(4) 0.29578(17) 0.0495(15) Uani 1 1 d . . .
H32B H 0.3297 1.3100 0.2786 0.059 Uiso 1 1 calc R . .
C33B C 0.3295(2) 1.4572(4) 0.27995(19) 0.0622(18) Uani 1 1 d . . .
H33B H 0.3360 1.4658 0.2522 0.075 Uiso 1 1 calc R . .
C34B C 0.3242(2) 1.5363(4) 0.30436(19) 0.0483(15) Uani 1 1 d . . .
H34B H 0.3274 1.6000 0.2938 0.058 Uiso 1 1 calc R . .
C35B C 0.31402(19) 1.5233(4) 0.34418(18) 0.0433(14) Uani 1 1 d . . .
H35B H 0.3102 1.5784 0.3611 0.052 Uiso 1 1 calc R . .
C36B C 0.30931(17) 1.4307(3) 0.35999(16) 0.0362(12) Uani 1 1 d . . .
H36B H 0.3018 1.4231 0.3875 0.043 Uiso 1 1 calc R . .
C41B C 0.3312(2) 1.1465(3) 0.32302(17) 0.0434(14) Uani 1 1 d . . .
C42B C 0.3020(3) 1.0893(4) 0.29190(19) 0.0653(19) Uani 1 1 d . . .
H42B H 0.2657 1.0960 0.2851 0.078 Uiso 1 1 calc R . .
C43B C 0.3256(4) 1.0206(5) 0.2699(2) 0.100(3) Uani 1 1 d . . .
H43B H 0.3051 0.9810 0.2484 0.120 Uiso 1 1 calc R . .
C44B C 0.3775(4) 1.0106(5) 0.2791(3) 0.101(4) Uani 1 1 d . . .
H44B H 0.3931 0.9642 0.2640 0.121 Uiso 1 1 calc R . .
C45B C 0.4074(3) 1.0671(4) 0.3101(2) 0.081(2) Uani 1 1 d . . .
H45B H 0.4437 1.0600 0.3167 0.097 Uiso 1 1 calc R . .
C46B C 0.3841(3) 1.1342(4) 0.33164(18) 0.0557(16) Uani 1 1 d . . .
H46B H 0.4050 1.1733 0.3531 0.067 Uiso 1 1 calc R . .
C51B C 0.34169(18) 1.0469(3) 0.52703(17) 0.0355(12) Uani 1 1 d . . .
C52B C 0.36609(19) 1.0430(4) 0.57060(18) 0.0479(14) Uani 1 1 d . . .
H52B H 0.3693 1.1006 0.5874 0.058 Uiso 1 1 calc R . .
C53B C 0.3855(2) 0.9561(5) 0.5894(2) 0.072(2) Uani 1 1 d . . .
H53B H 0.4026 0.9546 0.6187 0.087 Uiso 1 1 calc R . .
C54B C 0.3801(2) 0.8719(6) 0.5654(3) 0.077(3) Uani 1 1 d . . .
H54B H 0.3922 0.8119 0.5786 0.093 Uiso 1 1 calc R . .
C55B C 0.3572(3) 0.8743(4) 0.5227(3) 0.072(2) Uani 1 1 d . . .
H55B H 0.3543 0.8166 0.5060 0.086 Uiso 1 1 calc R . .
C56B C 0.3382(2) 0.9621(4) 0.50371(19) 0.0518(16) Uani 1 1 d . . .
H56B H 0.3224 0.9634 0.4740 0.062 Uiso 1 1 calc R . .
C61B C 0.24586(17) 1.1379(3) 0.50541(15) 0.0318(11) Uani 1 1 d . . .
C62B C 0.23550(18) 1.0972(4) 0.54238(16) 0.0388(13) Uani 1 1 d . . .
H62B H 0.2632 1.0739 0.5640 0.047 Uiso 1 1 calc R . .
C63B C 0.18588(19) 1.0896(4) 0.54864(17) 0.0431(13) Uani 1 1 d . . .
H63B H 0.1801 1.0630 0.5746 0.052 Uiso 1 1 calc R . .
C64B C 0.14480(19) 1.1208(3) 0.51721(18) 0.0398(13) Uani 1 1 d . . .
H64B H 0.1107 1.1165 0.5215 0.048 Uiso 1 1 calc R . .
C65B C 0.15399(19) 1.1581(3) 0.47978(18) 0.0393(13) Uani 1 1 d . . .
H65B H 0.1258 1.1782 0.4578 0.047 Uiso 1 1 calc R . .
C66B C 0.20379(18) 1.1670(3) 0.47337(16) 0.0319(11) Uani 1 1 d . . .
H66B H 0.2093 1.1930 0.4472 0.038 Uiso 1 1 calc R . .
K1B K 0.25652(4) 0.70244(7) 0.43053(4) 0.0411(3) Uani 1 1 d . . .
O1B O 0.33538(13) 0.7677(2) 0.38921(12) 0.0465(9) Uani 1 1 d . . .
O2B O 0.36071(14) 0.6626(3) 0.46637(13) 0.0604(12) Uani 1 1 d . . .
O3B O 0.18252(13) 0.6400(2) 0.35557(13) 0.0471(10) Uani 1 1 d . . .
O4B O 0.22112(17) 0.5076(2) 0.41952(14) 0.0594(12) Uani 1 1 d . . .
O5B O 0.21067(12) 0.8805(2) 0.44029(11) 0.0368(8) Uani 1 1 d . . .
O6B O 0.22089(14) 0.7423(2) 0.50642(12) 0.0495(10) Uani 1 1 d . . .
N1B N 0.22990(14) 0.8351(3) 0.35598(13) 0.0331(10) Uani 1 1 d . . .
N2B N 0.2826(2) 0.5661(3) 0.50510(16) 0.0608(15) Uani 1 1 d . . .
C70B C 0.27243(19) 0.8387(4) 0.33332(17) 0.0426(13) Uani 1 1 d . . .
H70C H 0.2662 0.8929 0.3125 0.051 Uiso 1 1 calc R . .
H70D H 0.2725 0.7776 0.3170 0.051 Uiso 1 1 calc R . .
C71B C 0.3245(2) 0.8519(4) 0.36242(19) 0.0491(15) Uani 1 1 d . . .
H71C H 0.3510 0.8596 0.3453 0.059 Uiso 1 1 calc R . .
H71D H 0.3248 0.9109 0.3802 0.059 Uiso 1 1 calc R . .
C72B C 0.3854(2) 0.7734(5) 0.41663(19) 0.0601(17) Uani 1 1 d . . .
H72C H 0.3865 0.8276 0.4372 0.072 Uiso 1 1 calc R . .
H72D H 0.4113 0.7861 0.3994 0.072 Uiso 1 1 calc R . .
C73B C 0.3973(2) 0.6792(5) 0.4405(2) 0.0653(19) Uani 1 1 d . . .
H73C H 0.3960 0.6250 0.4199 0.078 Uiso 1 1 calc R . .
H73D H 0.4324 0.6817 0.4588 0.078 Uiso 1 1 calc R . .
C74B C 0.3720(3) 0.5760(5) 0.4918(2) 0.085(2) Uani 1 1 d . . .
H74C H 0.4084 0.5763 0.5075 0.102 Uiso 1 1 calc R . .
H74D H 0.3661 0.5177 0.4732 0.102 Uiso 1 1 calc R . .
C75B C 0.3368(3) 0.5741(5) 0.5231(2) 0.078(2) Uani 1 1 d . . .
H75C H 0.3471 0.5187 0.5429 0.093 Uiso 1 1 calc R . .
H75D H 0.3427 0.6343 0.5405 0.093 Uiso 1 1 calc R . .
C76B C 0.18291(19) 0.7996(3) 0.32662(17) 0.0413(13) Uani 1 1 d . . .
H76C H 0.1783 0.8358 0.2993 0.050 Uiso 1 1 calc R . .
H76D H 0.1530 0.8143 0.3392 0.050 Uiso 1 1 calc R . .
C77B C 0.1832(2) 0.6927(4) 0.31722(19) 0.0492(15) Uani 1 1 d . . .
H77C H 0.1526 0.6755 0.2947 0.059 Uiso 1 1 calc R . .
H77D H 0.2143 0.6757 0.3067 0.059 Uiso 1 1 calc R . .
C78B C 0.1806(2) 0.5375(4) 0.3475(2) 0.0573(17) Uani 1 1 d . . .
H78C H 0.2120 0.5164 0.3384 0.069 Uiso 1 1 calc R . .
H78D H 0.1505 0.5217 0.3243 0.069 Uiso 1 1 calc R . .
C79B C 0.1766(2) 0.4867(4) 0.3870(3) 0.071(2) Uani 1 1 d . . .
H79C H 0.1454 0.5084 0.3963 0.085 Uiso 1 1 calc R . .
H79D H 0.1739 0.4157 0.3818 0.085 Uiso 1 1 calc R . .
C80B C 0.2178(3) 0.4569(4) 0.4569(2) 0.078(2) Uani 1 1 d . . .
H80C H 0.2096 0.3877 0.4501 0.094 Uiso 1 1 calc R . .
H80D H 0.1900 0.4848 0.4693 0.094 Uiso 1 1 calc R . .
C81B C 0.2677(3) 0.4645(4) 0.4883(2) 0.074(2) Uani 1 1 d . . .
H81C H 0.2951 0.4393 0.4747 0.089 Uiso 1 1 calc R . .
H81D H 0.2665 0.4219 0.5130 0.089 Uiso 1 1 calc R . .
C82B C 0.22109(19) 0.9325(3) 0.37120(16) 0.0406(13) Uani 1 1 d . . .
H82C H 0.2051 0.9731 0.3463 0.049 Uiso 1 1 calc R . .
H82D H 0.2547 0.9619 0.3844 0.049 Uiso 1 1 calc R . .
C83B C 0.1873(2) 0.9348(4) 0.40326(17) 0.0446(14) Uani 1 1 d . . .
H83C H 0.1821 1.0030 0.4114 0.054 Uiso 1 1 calc R . .
H83D H 0.1532 0.9067 0.3903 0.054 Uiso 1 1 calc R . .
C84B C 0.18051(19) 0.8840(4) 0.47165(18) 0.0444(14) Uani 1 1 d . . .
H84C H 0.1485 0.8460 0.4618 0.053 Uiso 1 1 calc R . .
H84D H 0.1709 0.9521 0.4761 0.053 Uiso 1 1 calc R . .
C85B C 0.2107(2) 0.8427(4) 0.51259(18) 0.0471(15) Uani 1 1 d . . .
H85C H 0.2435 0.8785 0.5217 0.057 Uiso 1 1 calc R . .
H85D H 0.1911 0.8494 0.5353 0.057 Uiso 1 1 calc R . .
C86B C 0.2499(2) 0.6998(4) 0.54507(19) 0.0581(18) Uani 1 1 d . . .
H86C H 0.2326 0.7118 0.5690 0.070 Uiso 1 1 calc R . .
H86E H 0.2847 0.7287 0.5526 0.070 Uiso 1 1 calc R . .
C87B C 0.2534(3) 0.5922(4) 0.5374(2) 0.068(2) Uani 1 1 d . . .
H87E H 0.2697 0.5606 0.5648 0.082 Uiso 1 1 calc R . .
H87C H 0.2182 0.5658 0.5283 0.082 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 '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
H1 Re1A H2 70.5(18) . . ?
H1 Re1A H4 153(2) . . ?
H2 Re1A H4 135.6(18) . . ?
H1 Re1A H3 138.6(19) . . ?
H2 Re1A H3 68.5(18) . . ?
H4 Re1A H3 67.2(17) . . ?
H1 Re1A P2A 98.0(14) . . ?
H2 Re1A P2A 84.1(13) . . ?
H4 Re1A P2A 93.1(13) . . ?
H3 Re1A P2A 83.3(13) . . ?
H1 Re1A P3A 86.8(14) . . ?
H2 Re1A P3A 82.7(13) . . ?
H4 Re1A P3A 89.5(13) . . ?
H3 Re1A P3A 82.8(13) . . ?
P2A Re1A P3A 163.58(4) . . ?
H1 Re1A P1A 80.6(14) . . ?
H2 Re1A P1A 150.6(13) . . ?
H4 Re1A P1A 73.7(12) . . ?
H3 Re1A P1A 140.7(13) . . ?
P2A Re1A P1A 95.07(4) . . ?
P3A Re1A P1A 101.22(4) . . ?
C1A P1A C21A 100.1(2) . . ?
C1A P1A C11A 100.6(2) . . ?
C21A P1A C11A 98.11(19) . . ?
C1A P1A Re1A 116.49(16) . . ?
C21A P1A Re1A 116.55(13) . . ?
C11A P1A Re1A 121.25(15) . . ?
C41A P2A C2A 100.0(2) . . ?
C41A P2A C31A 97.3(2) . . ?
C2A P2A C31A 97.6(2) . . ?
C41A P2A Re1A 118.29(15) . . ?
C2A P2A Re1A 120.83(16) . . ?
C31A P2A Re1A 118.15(15) . . ?
C3A P3A C51A 101.2(2) . . ?
C3A P3A C61A 96.42(19) . . ?
C51A P3A C61A 98.09(19) . . ?
C3A P3A Re1A 118.61(15) . . ?
C51A P3A Re1A 120.67(14) . . ?
C61A P3A Re1A 117.29(14) . . ?
C16A C11A C12A 116.8(4) . . ?
C16A C11A P1A 119.7(3) . . ?
C12A C11A P1A 123.5(4) . . ?
C11A C12A C13A 121.1(5) . . ?
C14A C13A C12A 121.1(5) . . ?
C15A C14A C13A 118.2(5) . . ?
C14A C15A C16A 121.0(5) . . ?
C11A C16A C15A 121.8(5) . . ?
C26A C21A C22A 117.5(4) . . ?
C26A C21A P1A 122.0(3) . . ?
C22A C21A P1A 120.3(3) . . ?
C23A C22A C21A 121.1(4) . . ?
C24A C23A C22A 120.6(5) . . ?
C23A C24A C25A 119.3(5) . . ?
C26A C25A C24A 119.8(5) . . ?
C25A C26A C21A 121.6(5) . . ?
C32A C31A C36A 117.4(4) . . ?
C32A C31A P2A 122.2(4) . . ?
C36A C31A P2A 120.4(3) . . ?
C31A C32A C33A 121.4(5) . . ?
C34A C33A C32A 120.2(5) . . ?
C35A C34A C33A 119.2(5) . . ?
C34A C35A C36A 120.5(4) . . ?
C31A C36A C35A 121.3(4) . . ?
C42A C41A C46A 118.4(4) . . ?
C42A C41A P2A 117.3(3) . . ?
C46A C41A P2A 124.1(3) . . ?
C43A C42A C41A 120.9(4) . . ?
C44A C43A C42A 120.3(5) . . ?
C45A C44A C43A 119.7(5) . . ?
C44A C45A C46A 120.2(4) . . ?
C41A C46A C45A 120.5(4) . . ?
C52A C51A C56A 118.0(4) . . ?
C52A C51A P3A 117.6(4) . . ?
C56A C51A P3A 124.4(3) . . ?
C51A C52A C53A 120.2(5) . . ?
C54A C53A C52A 120.8(5) . . ?
C53A C54A C55A 120.0(5) . . ?
C54A C55A C56A 119.9(5) . . ?
C51A C56A C55A 121.1(4) . . ?
C66A C61A C62A 117.1(4) . . ?
C66A C61A P3A 121.7(3) . . ?
C62A C61A P3A 121.0(3) . . ?
C63A C62A C61A 121.5(5) . . ?
C64A C63A C62A 120.2(5) . . ?
C63A C64A C65A 118.7(4) . . ?
C66A C65A C64A 120.9(5) . . ?
C65A C66A C61A 121.6(4) . . ?
O4A K1A O5A 134.15(10) . . ?
O4A K1A O1A 121.91(10) . . ?
O5A K1A O1A 99.26(10) . . ?
O4A K1A O3A 60.31(9) . . ?
O5A K1A O3A 97.77(10) . . ?
O1A K1A O3A 97.68(10) . . ?
O4A K1A O2A 97.24(10) . . ?
O5A K1A O2A 122.33(10) . . ?
O1A K1A O2A 59.71(10) . . ?
O3A K1A O2A 135.20(10) . . ?
O4A K1A O6A 96.26(10) . . ?
O5A K1A O6A 58.95(9) . . ?
O1A K1A O6A 136.34(10) . . ?
O3A K1A O6A 120.98(10) . . ?
O2A K1A O6A 98.16(10) . . ?
O4A K1A N1A 121.07(11) . . ?
O5A K1A N1A 60.72(11) . . ?
O1A K1A N1A 60.55(11) . . ?
O3A K1A N1A 61.18(11) . . ?
O2A K1A N1A 119.62(11) . . ?
O6A K1A N1A 119.22(11) . . ?
O4A K1A N2A 59.66(10) . . ?
O5A K1A N2A 118.24(11) . . ?
O1A K1A N2A 119.88(10) . . ?
O3A K1A N2A 119.45(10) . . ?
O2A K1A N2A 60.66(10) . . ?
O6A K1A N2A 59.77(9) . . ?
N1A K1A N2A 178.96(12) . . ?
C71A O1A C72A 111.4(4) . . ?
C71A O1A K1A 115.7(3) . . ?
C72A O1A K1A 116.7(3) . . ?
C74A O2A C73A 111.9(4) . . ?
C74A O2A K1A 114.5(3) . . ?
C73A O2A K1A 112.5(3) . . ?
C78A O3A C77A 109.9(4) . . ?
C78A O3A K1A 111.6(3) . . ?
C77A O3A K1A 115.0(3) . . ?
C79A O4A C80A 111.7(3) . . ?
C79A O4A K1A 117.1(3) . . ?
C80A O4A K1A 121.3(3) . . ?
C84A O5A C83A 111.9(4) . . ?
C84A O5A K1A 117.4(3) . . ?
C83A O5A K1A 116.8(3) . . ?
C86A O6A C85A 111.5(4) . . ?
C86A O6A K1A 116.6(3) . . ?
C85A O6A K1A 114.1(3) . . ?
C76A N1A C70A 110.8(4) . . ?
C76A N1A C82A 109.9(4) . . ?
C70A N1A C82A 108.8(4) . . ?
C76A N1A K1A 108.5(3) . . ?
C70A N1A K1A 109.1(3) . . ?
C82A N1A K1A 109.6(3) . . ?
C75A N2A C87A 109.2(4) . . ?
C75A N2A C81A 109.9(3) . . ?
C87A N2A C81A 109.5(4) . . ?
C75A N2A K1A 108.1(3) . . ?
C87A N2A K1A 110.1(3) . . ?
C81A N2A K1A 110.0(3) . . ?
N1A C70A C71A 114.3(5) . . ?
O1A C71A C70A 108.0(4) . . ?
O1A C72A C73A 109.2(4) . . ?
O2A C73A C72A 109.9(4) . . ?
O2A C74A C75A 109.0(4) . . ?
N2A C75A C74A 113.0(4) . . ?
N1A C76A C77A 113.9(4) . . ?
O3A C77A C76A 109.4(5) . . ?
O3A C78A C79A 108.4(4) . . ?
O4A C79A C78A 109.2(4) . . ?
O4A C80A C81A 109.2(4) . . ?
N2A C81A C80A 114.0(4) . . ?
N1A C82A C83A 113.5(4) . . ?
O5A C83A C82A 110.1(4) . . ?
O5A C84A C85A 110.2(4) . . ?
O6A C85A C84A 109.1(4) . . ?
O6A C86A C87A 108.8(4) . . ?
N2A C87A C86A 114.9(4) . . ?
H8 Re1B H7 68.4(18) . . ?
H8 Re1B H5 153.3(19) . . ?
H7 Re1B H5 138.3(18) . . ?
H8 Re1B H6 135.1(19) . . ?
H7 Re1B H6 66.8(18) . . ?
H5 Re1B H6 71.6(18) . . ?
H8 Re1B P3B 91.4(14) . . ?
H7 Re1B P3B 82.7(13) . . ?
H5 Re1B P3B 91.5(14) . . ?
H6 Re1B P3B 86.1(13) . . ?
H8 Re1B P2B 90.2(14) . . ?
H7 Re1B P2B 79.0(14) . . ?
H5 Re1B P2B 96.1(14) . . ?
H6 Re1B P2B 78.5(13) . . ?
P3B Re1B P2B 159.60(4) . . ?
H8 Re1B P1B 80.2(13) . . ?
H7 Re1B P1B 148.5(13) . . ?
H5 Re1B P1B 73.1(13) . . ?
H6 Re1B P1B 144.7(13) . . ?
P3B Re1B P1B 96.28(4) . . ?
P2B Re1B P1B 104.03(5) . . ?
C1B P1B C21B 100.5(2) . . ?
C1B P1B C11B 101.5(2) . . ?
C21B P1B C11B 96.7(2) . . ?
C1B P1B Re1B 117.89(18) . . ?
C21B P1B Re1B 116.56(15) . . ?
C11B P1B Re1B 119.98(16) . . ?
C2B P2B C41B 100.9(3) . . ?
C2B P2B C31B 95.0(2) . . ?
C41B P2B C31B 100.7(2) . . ?
C2B P2B Re1B 113.85(18) . . ?
C41B P2B Re1B 118.71(18) . . ?
C31B P2B Re1B 123.12(16) . . ?
C3B P3B C51B 99.6(2) . . ?
C3B P3B C61B 97.0(2) . . ?
C51B P3B C61B 97.2(2) . . ?
C3B P3B Re1B 120.13(17) . . ?
C51B P3B Re1B 120.68(16) . . ?
C61B P3B Re1B 117.30(16) . . ?
C16B C11B C12B 116.2(4) . . ?
C16B C11B P1B 119.1(3) . . ?
C12B C11B P1B 124.7(4) . . ?
C11B C12B C13B 120.8(5) . . ?
C14B C13B C12B 121.1(5) . . ?
C13B C14B C15B 119.1(5) . . ?
C14B C15B C16B 120.1(5) . . ?
C11B C16B C15B 122.7(4) . . ?
C26B C21B C22B 117.0(5) . . ?
C26B C21B P1B 119.9(4) . . ?
C22B C21B P1B 122.7(4) . . ?
C21B C22B C23B 120.2(6) . . ?
C24B C23B C22B 120.5(5) . . ?
C23B C24B C25B 119.9(6) . . ?
C26B C25B C24B 119.3(6) . . ?
C25B C26B C21B 123.0(5) . . ?
C36B C31B C32B 117.2(5) . . ?
C36B C31B P2B 117.2(4) . . ?
C32B C31B P2B 125.5(4) . . ?
C33B C32B C31B 121.8(5) . . ?
C34B C33B C32B 119.9(5) . . ?
C33B C34B C35B 119.7(5) . . ?
C34B C35B C36B 120.7(5) . . ?
C35B C36B C31B 120.7(5) . . ?
C42B C41B C46B 117.7(5) . . ?
C42B C41B P2B 124.9(5) . . ?
C46B C41B P2B 117.0(4) . . ?
C41B C42B C43B 120.3(7) . . ?
C44B C43B C42B 120.4(7) . . ?
C43B C44B C45B 120.2(7) . . ?
C44B C45B C46B 119.2(8) . . ?
C45B C46B C41B 122.1(7) . . ?
C56B C51B C52B 117.9(5) . . ?
C56B C51B P3B 118.3(4) . . ?
C52B C51B P3B 123.9(4) . . ?
C53B C52B C51B 120.7(6) . . ?
C54B C53B C52B 120.0(7) . . ?
C55B C54B C53B 120.2(6) . . ?
C54B C55B C56B 119.7(7) . . ?
C51B C56B C55B 121.5(6) . . ?
C62B C61B C66B 117.5(4) . . ?
C62B C61B P3B 121.5(4) . . ?
C66B C61B P3B 120.9(4) . . ?
C63B C62B C61B 121.9(5) . . ?
C64B C63B C62B 120.1(5) . . ?
C65B C64B C63B 119.1(5) . . ?
C64B C65B C66B 121.3(5) . . ?
C65B C66B C61B 120.2(5) . . ?
O5B K1B O2B 122.90(11) . . ?
O5B K1B O4B 134.60(11) . . ?
O2B K1B O4B 97.96(13) . . ?
O5B K1B O6B 59.89(10) . . ?
O2B K1B O6B 100.01(11) . . ?
O4B K1B O6B 97.11(10) . . ?
O5B K1B O1B 99.26(10) . . ?
O2B K1B O1B 59.36(11) . . ?
O4B K1B O1B 119.80(10) . . ?
O6B K1B O1B 138.54(11) . . ?
O5B K1B O3B 96.78(10) . . ?
O2B K1B O3B 135.64(11) . . ?
O4B K1B O3B 57.78(12) . . ?
O6B K1B O3B 118.13(11) . . ?
O1B K1B O3B 98.46(11) . . ?
O5B K1B N1B 61.01(10) . . ?
O2B K1B N1B 119.23(11) . . ?
O4B K1B N1B 117.84(13) . . ?
O6B K1B N1B 120.13(11) . . ?
O1B K1B N1B 60.37(10) . . ?
O3B K1B N1B 60.92(10) . . ?
O5B K1B N2B 119.49(11) . . ?
O2B K1B N2B 61.15(13) . . ?
O4B K1B N2B 61.35(15) . . ?
O6B K1B N2B 60.26(11) . . ?
O1B K1B N2B 119.90(13) . . ?
O3B K1B N2B 118.28(14) . . ?
N1B K1B N2B 179.18(15) . . ?
C72B O1B C71B 111.2(4) . . ?
C72B O1B K1B 114.5(3) . . ?
C71B O1B K1B 117.2(3) . . ?
C73B O2B C74B 112.1(4) . . ?
C73B O2B K1B 118.0(3) . . ?
C74B O2B K1B 117.2(4) . . ?
C77B O3B C78B 110.6(4) . . ?
C77B O3B K1B 115.4(3) . . ?
C78B O3B K1B 115.7(3) . . ?
C80B O4B C79B 108.9(5) . . ?
C80B O4B K1B 116.4(4) . . ?
C79B O4B K1B 118.8(3) . . ?
C84B O5B C83B 111.0(4) . . ?
C84B O5B K1B 116.1(3) . . ?
C83B O5B K1B 119.4(3) . . ?
C85B O6B C86B 111.0(4) . . ?
C85B O6B K1B 114.4(3) . . ?
C86B O6B K1B 116.1(3) . . ?
C82B N1B C76B 109.8(4) . . ?
C82B N1B C70B 109.3(4) . . ?
C76B N1B C70B 109.6(4) . . ?
C82B N1B K1B 108.9(3) . . ?
C76B N1B K1B 109.3(3) . . ?
C70B N1B K1B 110.0(3) . . ?
C75B N2B C87B 109.9(5) . . ?
C75B N2B C81B 112.0(5) . . ?
C87B N2B C81B 109.6(5) . . ?
C75B N2B K1B 108.1(3) . . ?
C87B N2B K1B 110.0(3) . . ?
C81B N2B K1B 107.3(4) . . ?
N1B C70B C71B 113.9(4) . . ?
O1B C71B C70B 108.1(4) . . ?
O1B C72B C73B 109.2(5) . . ?
O2B C73B C72B 109.7(4) . . ?
O2B C74B C75B 107.8(4) . . ?
N2B C75B C74B 116.7(6) . . ?
N1B C76B C77B 114.3(4) . . ?
O3B C77B C76B 108.8(4) . . ?
O3B C78B C79B 108.7(5) . . ?
O4B C79B C78B 109.1(5) . . ?
O4B C80B C81B 109.1(6) . . ?
C80B C81B N2B 115.5(5) . . ?
N1B C82B C83B 114.2(4) . . ?
O5B C83B C82B 109.7(4) . . ?
O5B C84B C85B 109.2(4) . . ?
O6B C85B C84B 109.2(4) . . ?
O6B C86B C87B 107.6(5) . . ?
N2B C87B C86B 114.6(4) . . ?
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
Re1A H1 1.52(4) . ?
Re1A H2 1.63(4) . ?
Re1A H4 1.65(4) . ?
Re1A H3 1.65(4) . ?
Re1A P2A 2.3012(12) . ?
Re1A P3A 2.3263(12) . ?
Re1A P1A 2.3535(12) . ?
P1A C1A 1.838(4) . ?
P1A C21A 1.843(5) . ?
P1A C11A 1.867(4) . ?
P2A C41A 1.846(4) . ?
P2A C2A 1.854(4) . ?
P2A C31A 1.866(5) . ?
P3A C3A 1.846(4) . ?
P3A C51A 1.854(4) . ?
P3A C61A 1.881(4) . ?
C11A C16A 1.379(6) . ?
C11A C12A 1.387(6) . ?
C12A C13A 1.390(7) . ?
C13A C14A 1.380(7) . ?
C14A C15A 1.360(6) . ?
C15A C16A 1.393(6) . ?
C21A C26A 1.395(6) . ?
C21A C22A 1.395(6) . ?
C22A C23A 1.384(6) . ?
C23A C24A 1.382(7) . ?
C24A C25A 1.389(7) . ?
C25A C26A 1.389(6) . ?
C31A C32A 1.388(6) . ?
C31A C36A 1.388(6) . ?
C32A C33A 1.396(7) . ?
C33A C34A 1.378(7) . ?
C34A C35A 1.377(6) . ?
C35A C36A 1.390(6) . ?
C41A C42A 1.387(6) . ?
C41A C46A 1.390(6) . ?
C42A C43A 1.385(6) . ?
C43A C44A 1.379(7) . ?
C44A C45A 1.372(7) . ?
C45A C46A 1.400(6) . ?
C51A C52A 1.390(6) . ?
C51A C56A 1.392(6) . ?
C52A C53A 1.399(6) . ?
C53A C54A 1.364(7) . ?
C54A C55A 1.371(7) . ?
C55A C56A 1.396(6) . ?
C61A C66A 1.386(6) . ?
C61A C62A 1.395(6) . ?
C62A C63A 1.387(6) . ?
C63A C64A 1.381(6) . ?
C64A C65A 1.383(6) . ?
C65A C66A 1.376(6) . ?
K1A O4A 2.777(3) . ?
K1A O5A 2.823(3) . ?
K1A O1A 2.826(3) . ?
K1A O3A 2.828(3) . ?
K1A O2A 2.862(3) . ?
K1A O6A 2.895(3) . ?
K1A N1A 3.004(4) . ?
K1A N2A 3.023(4) . ?
O1A C71A 1.428(6) . ?
O1A C72A 1.431(6) . ?
O2A C74A 1.425(6) . ?
O2A C73A 1.425(6) . ?
O3A C78A 1.424(5) . ?
O3A C77A 1.424(6) . ?
O4A C79A 1.416(5) . ?
O4A C80A 1.422(5) . ?
O5A C84A 1.423(6) . ?
O5A C83A 1.431(6) . ?
O6A C86A 1.427(5) . ?
O6A C85A 1.432(5) . ?
N1A C76A 1.474(6) . ?
N1A C70A 1.475(6) . ?
N1A C82A 1.482(6) . ?
N2A C75A 1.462(5) . ?
N2A C87A 1.468(6) . ?
N2A C81A 1.468(5) . ?
C70A C71A 1.501(7) . ?
C72A C73A 1.482(7) . ?
C74A C75A 1.510(7) . ?
C76A C77A 1.509(7) . ?
C78A C79A 1.498(7) . ?
C80A C81A 1.507(6) . ?
C82A C83A 1.501(7) . ?
C84A C85A 1.478(7) . ?
C86A C87A 1.505(6) . ?
Re1B H8 1.62(4) . ?
Re1B H7 1.68(4) . ?
Re1B H5 1.69(4) . ?
Re1B H6 1.70(4) . ?
Re1B P3B 2.3098(12) . ?
Re1B P2B 2.3111(13) . ?
Re1B P1B 2.3550(13) . ?
P1B C1B 1.840(5) . ?
P1B C21B 1.853(5) . ?
P1B C11B 1.861(5) . ?
P2B C2B 1.844(5) . ?
P2B C41B 1.854(5) . ?
P2B C31B 1.861(5) . ?
P3B C3B 1.848(5) . ?
P3B C51B 1.850(5) . ?
P3B C61B 1.870(5) . ?
C11B C16B 1.381(6) . ?
C11B C12B 1.390(6) . ?
C12B C13B 1.398(7) . ?
C13B C14B 1.360(7) . ?
C14B C15B 1.362(6) . ?
C15B C16B 1.383(6) . ?
C21B C26B 1.392(7) . ?
C21B C22B 1.400(7) . ?
C22B C23B 1.407(8) . ?
C23B C24B 1.376(8) . ?
C24B C25B 1.383(8) . ?
C25B C26B 1.375(7) . ?
C31B C36B 1.389(6) . ?
C31B C32B 1.389(6) . ?
C32B C33B 1.385(7) . ?
C33B C34B 1.364(7) . ?
C34B C35B 1.371(7) . ?
C35B C36B 1.385(6) . ?
C41B C42B 1.370(7) . ?
C41B C46B 1.387(8) . ?
C42B C43B 1.406(9) . ?
C43B C44B 1.356(11) . ?
C44B C45B 1.370(11) . ?
C45B C46B 1.378(7) . ?
C51B C56B 1.376(7) . ?
C51B C52B 1.404(7) . ?
C52B C53B 1.386(7) . ?
C53B C54B 1.379(9) . ?
C54B C55B 1.371(9) . ?
C55B C56B 1.395(7) . ?
C61B C62B 1.390(6) . ?
C61B C66B 1.402(6) . ?
C62B C63B 1.384(6) . ?
C63B C64B 1.383(7) . ?
C64B C65B 1.373(7) . ?
C65B C66B 1.392(6) . ?
K1B O5B 2.785(3) . ?
K1B O2B 2.816(4) . ?
K1B O4B 2.837(4) . ?
K1B O6B 2.848(3) . ?
K1B O1B 2.862(3) . ?
K1B O3B 2.882(4) . ?
K1B N1B 2.962(4) . ?
K1B N2B 2.994(4) . ?
O1B C72B 1.427(6) . ?
O1B C71B 1.432(6) . ?
O2B C73B 1.429(6) . ?
O2B C74B 1.437(6) . ?
O3B C77B 1.428(6) . ?
O3B C78B 1.432(5) . ?
O4B C80B 1.405(7) . ?
O4B C79B 1.425(7) . ?
O5B C84B 1.417(5) . ?
O5B C83B 1.424(6) . ?
O6B C85B 1.428(5) . ?
O6B C86B 1.432(6) . ?
N1B C82B 1.462(6) . ?
N1B C76B 1.474(6) . ?
N1B C70B 1.474(6) . ?
N2B C75B 1.437(8) . ?
N2B C87B 1.469(6) . ?
N2B C81B 1.518(8) . ?
C70B C71B 1.504(7) . ?
C72B C73B 1.503(8) . ?
C74B C75B 1.516(7) . ?
C76B C77B 1.501(6) . ?
C78B C79B 1.467(8) . ?
C80B C81B 1.485(9) . ?
C82B C83B 1.507(6) . ?
C84B C85B 1.492(7) . ?
C86B C87B 1.506(7) . ?
