#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:14:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179833 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012982.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_7012982
loop_
_publ_author_name
'Maurizio Peruzzini'
'Pierluigi Barbaro'
'Valerio Bertolasi'
'Claudio Bianchini'
'Isaac de los Rios'
'Nicoletta Mantovani'
'Lorenza Marvelli'
'Roberto Rossi'
_publ_section_title
;
 Nucleophilic addition of phosphines to rhenium allenylidenes.
 Unprecedented double P--H bond activation to give an
 η1-P-phospha-1-butadienyl ligand
;
_journal_issue                   21
_journal_name_full               'Dalton Trans.'
_journal_page_first              4121
_journal_page_last               4131
_journal_paper_doi               10.1039/b303216g
_journal_year                    2003
_chemical_formula_moiety         'C58 H49 O2 P3 Re, C24 H20 B'
_chemical_formula_sum            'C82 H69 B O2 P3 Re'
_chemical_formula_weight         1376.29
_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                113.430(1)
_cell_angle_beta                 105.697(1)
_cell_angle_gamma                93.961(1)
_cell_formula_units_Z            2
_cell_length_a                   12.2030(2)
_cell_length_b                   16.7569(3)
_cell_length_c                   19.3716(5)
_cell_measurement_reflns_used    52404
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3428.34(13)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa CCD server software'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52404
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SORTAV: R.H. Blessing, Acta Crystallogr. Sect A, 1995, 51, 33
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.920
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         19771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+2.1037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                15139
_reflns_number_total             19771
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b303216g.txt
_cod_data_source_block           (I)
_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        3428.3(1)
_cod_database_code               7012982
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 0.003840(11) -0.179574(9) -0.154312(8) 0.04434(6) Uani 1 1 d . . .
P1 P 0.08134(8) -0.30425(7) -0.23415(6) 0.0493(2) Uani 1 1 d . . .
P2 P -0.16520(8) -0.29630(7) -0.19345(6) 0.0484(2) Uani 1 1 d . . .
P3 P -0.08640(8) -0.17056(6) -0.28086(6) 0.04507(19) Uani 1 1 d . . .
O1 O -0.1158(3) -0.0345(2) -0.0644(2) 0.0853(11) Uani 1 1 d . . .
O2 O 0.2247(3) -0.0391(2) -0.0975(2) 0.0823(10) Uani 1 1 d . . .
C1 C -0.0721(3) -0.0892(3) -0.0985(2) 0.0586(10) Uani 1 1 d . . .
C2 C 0.1421(4) -0.0920(3) -0.1221(2) 0.0574(9) Uani 1 1 d . . .
C3 C 0.0801(3) -0.1812(2) -0.0499(2) 0.0506(8) Uani 1 1 d . . .
C4 C 0.1350(4) -0.1712(3) 0.0177(2) 0.0592(10) Uani 1 1 d . . .
C5 C 0.2088(4) -0.1579(3) 0.0896(2) 0.0586(9) Uani 1 1 d . . .
C6 C 0.3337(4) -0.1236(3) 0.1106(2) 0.0612(10) Uani 1 1 d . . .
C7 C 0.3702(4) -0.0680(3) 0.0805(3) 0.0693(11) Uani 1 1 d . . .
H7 H 0.3155 -0.0516 0.0474 0.083 Uiso 1 1 calc R . .
C8 C 0.4879(5) -0.0365(4) 0.0994(3) 0.0818(14) Uani 1 1 d . . .
H8 H 0.5115 0.0008 0.0789 0.098 Uiso 1 1 calc R . .
C9 C 0.5693(5) -0.0603(4) 0.1479(4) 0.0851(16) Uani 1 1 d . . .
H9 H 0.6479 -0.0380 0.1616 0.102 Uiso 1 1 calc R . .
C10 C 0.5347(5) -0.1171(4) 0.1763(4) 0.0891(17) Uani 1 1 d . . .
H10 H 0.5903 -0.1344 0.2081 0.107 Uiso 1 1 calc R . .
C11 C 0.4179(4) -0.1491(4) 0.1583(3) 0.0742(12) Uani 1 1 d . . .
H11 H 0.3954 -0.1876 0.1780 0.089 Uiso 1 1 calc R . .
C12 C 0.1634(4) -0.1796(4) 0.1439(3) 0.0684(11) Uani 1 1 d . . .
C13 C 0.0637(5) -0.2455(4) 0.1137(4) 0.0893(16) Uani 1 1 d . . .
H13 H 0.0257 -0.2741 0.0591 0.107 Uiso 1 1 calc R . .
C14 C 0.0219(7) -0.2682(7) 0.1628(5) 0.124(3) Uani 1 1 d . . .
H14 H -0.0428 -0.3136 0.1419 0.148 Uiso 1 1 calc R . .
C15 C 0.0765(9) -0.2231(10) 0.2448(7) 0.167(5) Uani 1 1 d . . .
H15 H 0.0486 -0.2385 0.2789 0.200 Uiso 1 1 calc R . .
C16 C 0.1706(8) -0.1568(8) 0.2747(5) 0.151(4) Uani 1 1 d . . .
H16 H 0.2053 -0.1260 0.3296 0.181 Uiso 1 1 calc R . .
C17 C 0.2151(5) -0.1344(5) 0.2260(3) 0.0975(19) Uani 1 1 d . . .
H17 H 0.2800 -0.0889 0.2477 0.117 Uiso 1 1 calc R . .
C18 C -0.2338(3) -0.3487(3) -0.3023(2) 0.0517(8) Uani 1 1 d . . .
H181 H -0.2807 -0.4060 -0.3179 0.062 Uiso 1 1 calc R . .
H182 H -0.2858 -0.3124 -0.3165 0.062 Uiso 1 1 calc R . .
C19 C -0.1487(3) -0.3627(3) -0.3514(2) 0.0504(8) Uani 1 1 d . . .
C20 C -0.2120(4) -0.4401(3) -0.4341(3) 0.0637(11) Uani 1 1 d . . .
H201 H -0.1642 -0.4474 -0.4674 0.076 Uiso 1 1 calc R . .
H202 H -0.2843 -0.4273 -0.4579 0.076 Uiso 1 1 calc R . .
H203 H -0.2268 -0.4938 -0.4284 0.076 Uiso 1 1 calc R . .
C21 C -0.1168(3) -0.2802(3) -0.3658(2) 0.0509(8) Uani 1 1 d . . .
H211 H -0.1803 -0.2815 -0.4093 0.061 Uiso 1 1 calc R . .
H212 H -0.0490 -0.2862 -0.3831 0.061 Uiso 1 1 calc R . .
C22 C -0.0397(3) -0.3921(3) -0.3146(2) 0.0551(9) Uani 1 1 d . . .
H221 H -0.0102 -0.4258 -0.3570 0.066 Uiso 1 1 calc R . .
H222 H -0.0635 -0.4321 -0.2941 0.066 Uiso 1 1 calc R . .
C23 C 0.1783(3) -0.2869(3) -0.2867(2) 0.0545(9) Uani 1 1 d . . .
C24 C 0.2194(3) -0.2033(3) -0.2788(3) 0.0622(10) Uani 1 1 d . . .
H24 H 0.1970 -0.1540 -0.2463 0.075 Uiso 1 1 calc R . .
C25 C 0.2937(4) -0.1926(4) -0.3191(3) 0.0750(13) Uani 1 1 d . . .
H25 H 0.3208 -0.1362 -0.3132 0.090 Uiso 1 1 calc R . .
C26 C 0.3275(4) -0.2650(4) -0.3675(3) 0.0791(15) Uani 1 1 d . . .
H26 H 0.3771 -0.2578 -0.3945 0.095 Uiso 1 1 calc R . .
C27 C 0.2878(4) -0.3474(4) -0.3757(3) 0.0791(15) Uani 1 1 d . . .
H27 H 0.3105 -0.3963 -0.4085 0.095 Uiso 1 1 calc R . .
C28 C 0.2139(4) -0.3595(3) -0.3359(3) 0.0706(12) Uani 1 1 d . . .
H28 H 0.1881 -0.4161 -0.3419 0.085 Uiso 1 1 calc R . .
C29 C 0.1658(4) -0.3608(3) -0.1813(3) 0.0610(10) Uani 1 1 d . . .
C30 C 0.2524(4) -0.3087(4) -0.1096(3) 0.0709(12) Uani 1 1 d . . .
H30 H 0.2652 -0.2472 -0.0902 0.085 Uiso 1 1 calc R . .
C31 C 0.3199(5) -0.3469(5) -0.0666(4) 0.0952(19) Uani 1 1 d . . .
H31 H 0.3771 -0.3115 -0.0182 0.114 Uiso 1 1 calc R . .
C32 C 0.3016(7) -0.4381(6) -0.0962(5) 0.111(2) Uani 1 1 d . . .
H32 H 0.3463 -0.4642 -0.0673 0.133 Uiso 1 1 calc R . .
C33 C 0.2199(7) -0.4894(5) -0.1664(5) 0.104(2) Uani 1 1 d . . .
H33 H 0.2096 -0.5508 -0.1858 0.125 Uiso 1 1 calc R . .
C34 C 0.1499(5) -0.4525(4) -0.2110(3) 0.0791(14) Uani 1 1 d . . .
H34 H 0.0936 -0.4888 -0.2596 0.095 Uiso 1 1 calc R . .
C35 C -0.2801(3) -0.2596(3) -0.1507(2) 0.0536(9) Uani 1 1 d . . .
C36 C -0.2470(4) -0.2182(4) -0.0688(3) 0.0746(13) Uani 1 1 d . . .
H36 H -0.1696 -0.2088 -0.0386 0.090 Uiso 1 1 calc R . .
C37 C -0.3286(5) -0.1905(4) -0.0311(3) 0.0908(17) Uani 1 1 d . . .
H37 H -0.3065 -0.1640 0.0241 0.109 Uiso 1 1 calc R . .
C38 C -0.4426(5) -0.2026(5) -0.0761(4) 0.0960(19) Uani 1 1 d . . .
H38 H -0.4970 -0.1828 -0.0510 0.115 Uiso 1 1 calc R . .
C39 C -0.4762(4) -0.2436(4) -0.1574(4) 0.0913(18) Uani 1 1 d . . .
H39 H -0.5537 -0.2529 -0.1873 0.110 Uiso 1 1 calc R . .
C40 C -0.3946(4) -0.2712(3) -0.1952(3) 0.0686(12) Uani 1 1 d . . .
H40 H -0.4171 -0.2975 -0.2505 0.082 Uiso 1 1 calc R . .
C41 C -0.1483(4) -0.3904(3) -0.1685(3) 0.0627(10) Uani 1 1 d . . .
C42 C -0.0500(4) -0.3922(3) -0.1152(3) 0.0689(11) Uani 1 1 d . . .
H42 H 0.0138 -0.3458 -0.0931 0.083 Uiso 1 1 calc R . .
C43 C -0.0429(6) -0.4604(4) -0.0934(4) 0.0939(17) Uani 1 1 d . . .
H43 H 0.0247 -0.4599 -0.0567 0.113 Uiso 1 1 calc R . .
C44 C -0.1377(7) -0.5307(5) -0.1266(5) 0.113(2) Uani 1 1 d . . .
H44 H -0.1338 -0.5772 -0.1119 0.136 Uiso 1 1 calc R . .
C45 C -0.2345(7) -0.5307(5) -0.1801(6) 0.128(3) Uani 1 1 d . . .
H45 H -0.2976 -0.5777 -0.2022 0.153 Uiso 1 1 calc R . .
C46 C -0.2422(5) -0.4626(4) -0.2025(5) 0.104(2) Uani 1 1 d . . .
H46 H -0.3095 -0.4642 -0.2402 0.124 Uiso 1 1 calc R . .
C47 C -0.0003(3) -0.0952(3) -0.3027(2) 0.0511(8) Uani 1 1 d . . .
C48 C 0.0273(4) -0.1194(3) -0.3720(3) 0.0647(11) Uani 1 1 d . . .
H48 H 0.0003 -0.1769 -0.4121 0.078 Uiso 1 1 calc R . .
C49 C 0.0960(4) -0.0569(4) -0.3814(3) 0.0791(14) Uani 1 1 d . . .
H49 H 0.1147 -0.0734 -0.4280 0.095 Uiso 1 1 calc R . .
C50 C 0.1360(4) 0.0276(4) -0.3237(3) 0.0804(14) Uani 1 1 d . . .
H50 H 0.1835 0.0681 -0.3302 0.096 Uiso 1 1 calc R . .
C51 C 0.1060(5) 0.0531(4) -0.2557(3) 0.0785(14) Uani 1 1 d . . .
H51 H 0.1311 0.1114 -0.2168 0.094 Uiso 1 1 calc R . .
C52 C 0.0382(4) -0.0083(3) -0.2451(3) 0.0658(11) Uani 1 1 d . . .
H52 H 0.0184 0.0092 -0.1988 0.079 Uiso 1 1 calc R . .
C53 C -0.2269(3) -0.1353(2) -0.3011(2) 0.0481(8) Uani 1 1 d . . .
C54 C -0.2948(3) -0.1244(3) -0.2521(2) 0.0546(9) Uani 1 1 d . . .
H54 H -0.2683 -0.1327 -0.2062 0.066 Uiso 1 1 calc R . .
C55 C -0.4020(3) -0.1011(3) -0.2714(3) 0.0620(10) Uani 1 1 d . . .
H55 H -0.4474 -0.0947 -0.2387 0.074 Uiso 1 1 calc R . .
C56 C -0.4414(4) -0.0875(3) -0.3386(3) 0.0652(11) Uani 1 1 d . . .
H56 H -0.5135 -0.0722 -0.3517 0.078 Uiso 1 1 calc R . .
C57 C -0.3737(4) -0.0965(4) -0.3860(3) 0.0705(12) Uani 1 1 d . . .
H57 H -0.3997 -0.0869 -0.4313 0.085 Uiso 1 1 calc R . .
C58 C -0.2676(4) -0.1197(3) -0.3675(3) 0.0640(11) Uani 1 1 d . . .
H58 H -0.2224 -0.1250 -0.4002 0.077 Uiso 1 1 calc R . .
B1 B 0.2881(5) 0.2819(4) 0.6472(3) 0.0654(12) Uani 1 1 d . . .
C59 C 0.3314(4) 0.3096(3) 0.7439(3) 0.0681(11) Uani 1 1 d . . .
C60 C 0.2628(5) 0.2825(4) 0.7804(3) 0.0780(13) Uani 1 1 d . . .
H60 H 0.1881 0.2496 0.7495 0.094 Uiso 1 1 calc R . .
C61 C 0.3007(6) 0.3023(4) 0.8610(3) 0.0901(16) Uani 1 1 d . . .
H61 H 0.2513 0.2827 0.8827 0.108 Uiso 1 1 calc R . .
C62 C 0.4093(6) 0.3501(5) 0.9084(4) 0.0961(18) Uani 1 1 d . . .
H62 H 0.4341 0.3647 0.9626 0.115 Uiso 1 1 calc R . .
C63 C 0.4808(6) 0.3761(6) 0.8750(4) 0.118(3) Uani 1 1 d . . .
H63 H 0.5562 0.4071 0.9060 0.142 Uiso 1 1 calc R . .
C64 C 0.4414(5) 0.3565(6) 0.7942(4) 0.112(2) Uani 1 1 d . . .
H64 H 0.4918 0.3761 0.7732 0.135 Uiso 1 1 calc R . .
C65 C 0.2982(4) 0.1780(3) 0.6032(3) 0.0696(12) Uani 1 1 d . . .
C66 C 0.2121(5) 0.1090(4) 0.5387(3) 0.0829(15) Uani 1 1 d . . .
H66 H 0.1404 0.1214 0.5187 0.100 Uiso 1 1 calc R . .
C67 C 0.2301(8) 0.0221(5) 0.5034(4) 0.109(2) Uani 1 1 d . . .
H67 H 0.1699 -0.0219 0.4617 0.130 Uiso 1 1 calc R . .
C68 C 0.3342(10) 0.0017(5) 0.5294(5) 0.120(3) Uani 1 1 d . . .
H68 H 0.3464 -0.0558 0.5059 0.144 Uiso 1 1 calc R . .
C69 C 0.4205(8) 0.0669(5) 0.5906(5) 0.113(2) Uani 1 1 d . . .
H69 H 0.4929 0.0540 0.6079 0.136 Uiso 1 1 calc R . .
C70 C 0.4029(6) 0.1519(4) 0.6276(4) 0.0871(15) Uani 1 1 d . . .
H70 H 0.4634 0.1939 0.6707 0.105 Uiso 1 1 calc R . .
C71 C 0.1527(4) 0.2949(4) 0.6140(3) 0.0724(12) Uani 1 1 d . . .
C72 C 0.1236(4) 0.3527(4) 0.5813(3) 0.0742(12) Uani 1 1 d . . .
H72 H 0.1832 0.3866 0.5774 0.089 Uiso 1 1 calc R . .
C73 C 0.0109(5) 0.3640(4) 0.5535(3) 0.0869(16) Uani 1 1 d . . .
H73 H -0.0018 0.4047 0.5321 0.104 Uiso 1 1 calc R . .
C74 C -0.0794(6) 0.3179(6) 0.5568(4) 0.110(2) Uani 1 1 d . . .
H74 H -0.1530 0.3309 0.5446 0.133 Uiso 1 1 calc R . .
C75 C -0.0591(5) 0.2480(6) 0.5795(4) 0.112(2) Uani 1 1 d . . .
H75 H -0.1213 0.2089 0.5751 0.134 Uiso 1 1 calc R . .
C76 C 0.0555(5) 0.2382(5) 0.6087(4) 0.0948(18) Uani 1 1 d . . .
H76 H 0.0680 0.1935 0.6251 0.114 Uiso 1 1 calc R . .
C77 C 0.3715(4) 0.3428(3) 0.6252(3) 0.0688(12) Uani 1 1 d . . .
C78 C 0.4158(5) 0.3082(4) 0.5639(4) 0.0865(15) Uani 1 1 d . . .
H78 H 0.4028 0.2468 0.5357 0.104 Uiso 1 1 calc R . .
C79 C 0.4802(6) 0.3615(6) 0.5419(5) 0.111(2) Uani 1 1 d . . .
H79 H 0.5079 0.3354 0.4995 0.133 Uiso 1 1 calc R . .
C80 C 0.5017(6) 0.4517(7) 0.5832(6) 0.119(3) Uani 1 1 d . . .
H80 H 0.5444 0.4877 0.5695 0.142 Uiso 1 1 calc R . .
C81 C 0.4604(6) 0.4877(5) 0.6437(6) 0.117(3) Uani 1 1 d . . .
H81 H 0.4747 0.5491 0.6718 0.140 Uiso 1 1 calc R . .
C82 C 0.3971(5) 0.4358(4) 0.6655(4) 0.0935(18) Uani 1 1 d . . .
H82 H 0.3706 0.4633 0.7082 0.112 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
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 '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
C2 Re1 C1 91.40(17) . . ?
C2 Re1 C3 83.36(16) . . ?
C1 Re1 C3 86.84(17) . . ?
C2 Re1 P2 176.87(13) . . ?
C1 Re1 P2 90.84(13) . . ?
C3 Re1 P2 94.58(11) . . ?
C2 Re1 P3 94.49(13) . . ?
C1 Re1 P3 91.90(13) . . ?
C3 Re1 P3 177.47(11) . . ?
P2 Re1 P3 87.62(3) . . ?
C2 Re1 P1 93.83(13) . . ?
C1 Re1 P1 174.29(12) . . ?
C3 Re1 P1 96.02(11) . . ?
P2 Re1 P1 84.02(3) . . ?
P3 Re1 P1 85.42(3) . . ?
C29 P1 C23 100.12(19) . . ?
C29 P1 C22 104.7(2) . . ?
C23 P1 C22 103.01(19) . . ?
C29 P1 Re1 116.43(14) . . ?
C23 P1 Re1 120.78(14) . . ?
C22 P1 Re1 109.84(12) . . ?
C41 P2 C35 98.3(2) . . ?
C41 P2 C18 103.9(2) . . ?
C35 P2 C18 106.66(18) . . ?
C41 P2 Re1 120.72(14) . . ?
C35 P2 Re1 115.70(13) . . ?
C18 P2 Re1 109.99(12) . . ?
C47 P3 C21 105.57(18) . . ?
C47 P3 C53 99.73(17) . . ?
C21 P3 C53 102.05(17) . . ?
C47 P3 Re1 115.98(13) . . ?
C21 P3 Re1 110.59(13) . . ?
C53 P3 Re1 120.99(13) . . ?
O1 C1 Re1 179.0(4) . . ?
O2 C2 Re1 175.0(4) . . ?
C4 C3 Re1 171.7(4) . . ?
C3 C4 C5 172.1(5) . . ?
C4 C5 C12 119.5(4) . . ?
C4 C5 C6 119.2(4) . . ?
C12 C5 C6 121.3(4) . . ?
C7 C6 C11 118.4(4) . . ?
C7 C6 C5 120.4(4) . . ?
C11 C6 C5 121.1(4) . . ?
C6 C7 C8 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C17 C12 C13 118.4(5) . . ?
C17 C12 C5 121.6(5) . . ?
C13 C12 C5 120.0(4) . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.5(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 121.3(8) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 119.8(7) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
C19 C18 P2 115.6(2) . . ?
C19 C18 H181 108.4 . . ?
P2 C18 H181 108.4 . . ?
C19 C18 H182 108.4 . . ?
P2 C18 H182 108.4 . . ?
H181 C18 H182 107.4 . . ?
C22 C19 C20 106.0(3) . . ?
C22 C19 C18 111.9(3) . . ?
C20 C19 C18 107.3(3) . . ?
C22 C19 C21 111.9(3) . . ?
C20 C19 C21 106.7(3) . . ?
C18 C19 C21 112.4(3) . . ?
C19 C20 H201 109.5 . . ?
C19 C20 H202 109.5 . . ?
H201 C20 H202 109.5 . . ?
C19 C20 H203 109.5 . . ?
H201 C20 H203 109.5 . . ?
H202 C20 H203 109.5 . . ?
C19 C21 P3 116.8(3) . . ?
C19 C21 H211 108.1 . . ?
P3 C21 H211 108.1 . . ?
C19 C21 H212 108.1 . . ?
P3 C21 H212 108.1 . . ?
H211 C21 H212 107.3 . . ?
C19 C22 P1 117.4(3) . . ?
C19 C22 H221 108.0 . . ?
P1 C22 H221 108.0 . . ?
C19 C22 H222 108.0 . . ?
P1 C22 H222 108.0 . . ?
H221 C22 H222 107.2 . . ?
C24 C23 C28 118.1(4) . . ?
C24 C23 P1 122.3(3) . . ?
C28 C23 P1 119.6(4) . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.3(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 120.3(5) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 119.1(4) . . ?
C30 C29 P1 117.7(4) . . ?
C34 C29 P1 123.1(4) . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 119.3(6) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 120.5(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 121.4(6) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 118.8(6) . . ?
C29 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C40 119.6(4) . . ?
C36 C35 P2 116.2(3) . . ?
C40 C35 P2 124.2(3) . . ?
C35 C36 C37 120.3(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.0(5) . . ?
C35 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C46 117.9(5) . . ?
C42 C41 P2 123.0(3) . . ?
C46 C41 P2 119.0(4) . . ?
C41 C42 C43 121.7(5) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C44 119.7(6) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.5(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 121.2(6) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C41 120.0(6) . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C48 C47 C52 118.8(4) . . ?
C48 C47 P3 124.6(3) . . ?
C52 C47 P3 116.6(3) . . ?
C47 C48 C49 119.7(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 121.1(5) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 119.7(5) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 120.7(5) . . ?
C47 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C58 C53 C54 118.2(4) . . ?
C58 C53 P3 119.5(3) . . ?
C54 C53 P3 122.3(3) . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C57 C56 C55 119.3(4) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 120.7(4) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 121.1(4) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C65 B1 C77 109.1(4) . . ?
C65 B1 C59 106.4(4) . . ?
C77 B1 C59 111.4(4) . . ?
C65 B1 C71 110.8(4) . . ?
C77 B1 C71 107.0(4) . . ?
C59 B1 C71 112.2(4) . . ?
C64 C59 C60 114.2(5) . . ?
C64 C59 B1 122.9(5) . . ?
C60 C59 B1 122.8(4) . . ?
C59 C60 C61 123.0(5) . . ?
C59 C60 H60 118.5 . . ?
C61 C60 H60 118.5 . . ?
C62 C61 C60 120.5(6) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C63 C62 C61 118.6(6) . . ?
C63 C62 H62 120.7 . . ?
C61 C62 H62 120.7 . . ?
C62 C63 C64 120.3(6) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 123.3(7) . . ?
C59 C64 H64 118.3 . . ?
C63 C64 H64 118.3 . . ?
C70 C65 C66 113.7(5) . . ?
C70 C65 B1 119.5(5) . . ?
C66 C65 B1 126.7(5) . . ?
C67 C66 C65 122.6(6) . . ?
C67 C66 H66 118.7 . . ?
C65 C66 H66 118.7 . . ?
C68 C67 C66 120.5(7) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C69 C68 C67 118.7(7) . . ?
C69 C68 H68 120.7 . . ?
C67 C68 H68 120.7 . . ?
C68 C69 C70 121.4(8) . . ?
C68 C69 H69 119.3 . . ?
C70 C69 H69 119.3 . . ?
C69 C70 C65 123.0(6) . . ?
C69 C70 H70 118.5 . . ?
C65 C70 H70 118.5 . . ?
C72 C71 C76 113.9(5) . . ?
C72 C71 B1 124.1(4) . . ?
C76 C71 B1 121.6(5) . . ?
C71 C72 C73 124.4(6) . . ?
C71 C72 H72 117.8 . . ?
C73 C72 H72 117.8 . . ?
C74 C73 C72 121.5(6) . . ?
C74 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C73 C74 C75 117.6(6) . . ?
C73 C74 H74 121.2 . . ?
C75 C74 H74 121.2 . . ?
C76 C75 C74 119.7(7) . . ?
C76 C75 H75 120.1 . . ?
C74 C75 H75 120.1 . . ?
C75 C76 C71 121.8(7) . . ?
C75 C76 H76 119.1 . . ?
C71 C76 H76 119.1 . . ?
C78 C77 C82 114.8(5) . . ?
C78 C77 B1 123.3(5) . . ?
C82 C77 B1 121.8(5) . . ?
C77 C78 C79 122.9(7) . . ?
C77 C78 H78 118.6 . . ?
C79 C78 H78 118.6 . . ?
C80 C79 C78 119.5(8) . . ?
C80 C79 H79 120.2 . . ?
C78 C79 H79 120.2 . . ?
C81 C80 C79 119.1(7) . . ?
C81 C80 H80 120.4 . . ?
C79 C80 H80 120.4 . . ?
C80 C81 C82 121.6(7) . . ?
C80 C81 H81 119.2 . . ?
C82 C81 H81 119.2 . . ?
C81 C82 C77 122.1(7) . . ?
C81 C82 H82 118.9 . . ?
C77 C82 H82 118.9 . . ?
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 C2 1.937(4) . ?
Re1 C1 1.938(4) . ?
Re1 C3 1.996(4) . ?
Re1 P2 2.4643(9) . ?
Re1 P3 2.4703(10) . ?
Re1 P1 2.4791(10) . ?
P1 C29 1.829(4) . ?
P1 C23 1.832(4) . ?
P1 C22 1.846(4) . ?
P2 C41 1.833(5) . ?
P2 C35 1.837(4) . ?
P2 C18 1.841(4) . ?
P3 C47 1.832(4) . ?
P3 C21 1.842(4) . ?
P3 C53 1.845(4) . ?
O1 C1 1.155(5) . ?
O2 C2 1.144(5) . ?
C3 C4 1.237(6) . ?
C4 C5 1.359(6) . ?
C5 C12 1.462(6) . ?
C5 C6 1.476(6) . ?
C6 C7 1.387(7) . ?
C6 C11 1.397(6) . ?
C7 C8 1.390(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.391(7) . ?
C12 C13 1.398(7) . ?
C13 C14 1.353(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.356(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.364(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.559(5) . ?
C18 H181 0.9700 . ?
C18 H182 0.9700 . ?
C19 C22 1.542(5) . ?
C19 C20 1.544(5) . ?
C19 C21 1.558(6) . ?
C20 H201 0.9600 . ?
C20 H202 0.9600 . ?
C20 H203 0.9600 . ?
C21 H211 0.9700 . ?
C21 H212 0.9700 . ?
C22 H221 0.9700 . ?
C22 H222 0.9700 . ?
C23 C24 1.389(6) . ?
C23 C28 1.397(6) . ?
C24 C25 1.391(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(7) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.387(6) . ?
C29 C34 1.388(7) . ?
C30 C31 1.381(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.342(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.398(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.379(6) . ?
C35 C40 1.382(6) . ?
C36 C37 1.388(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.378(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.366(6) . ?
C41 C46 1.406(7) . ?
C42 C43 1.367(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.344(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.375(8) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.383(6) . ?
C47 C52 1.385(6) . ?
C48 C49 1.394(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.358(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.374(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.388(7) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.382(6) . ?
C53 C54 1.389(5) . ?
C54 C55 1.387(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.377(7) . ?
C55 H55 0.9300 . ?
C56 C57 1.366(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.372(6) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
B1 C65 1.637(8) . ?
B1 C77 1.642(7) . ?
B1 C59 1.656(7) . ?
B1 C71 1.667(7) . ?
C59 C64 1.382(8) . ?
C59 C60 1.389(7) . ?
C60 C61 1.393(8) . ?
C60 H60 0.9300 . ?
C61 C62 1.361(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.359(10) . ?
C62 H62 0.9300 . ?
C63 C64 1.396(9) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C70 1.400(8) . ?
C65 C66 1.405(7) . ?
C66 C67 1.404(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.355(11) . ?
C67 H67 0.9300 . ?
C68 C69 1.357(11) . ?
C68 H68 0.9300 . ?
C69 C70 1.379(9) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C72 1.372(7) . ?
C71 C76 1.422(8) . ?
C72 C73 1.391(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.332(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.420(11) . ?
C74 H74 0.9300 . ?
C75 C76 1.408(9) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.371(8) . ?
C77 C82 1.402(8) . ?
C78 C79 1.409(8) . ?
C78 H78 0.9300 . ?
C79 C80 1.366(11) . ?
C79 H79 0.9300 . ?
C80 C81 1.338(11) . ?
C80 H80 0.9300 . ?
C81 C82 1.380(10) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
