#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/83/4108313.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_4108313
loop_
_publ_author_name
'Alexander J. M. Miller'
'Jay A. Labinger'
'John E. Bercaw'
_publ_section_title
;
 Reductive Coupling of Carbon Monoxide in a Rhenium Carbonyl Complex with
 Pendant Lewis Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11874
_journal_page_last               11875
_journal_paper_doi               10.1021/ja805108z
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C96 H114 B4 O8 P4 Re2, 2(C H2 Cl2)'
_chemical_formula_sum            'C98 H118 B4 Cl4 O8 P4 Re2'
_chemical_formula_weight         2105.24
_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                88.406(3)
_cell_angle_beta                 74.156(3)
_cell_angle_gamma                80.300(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2518(5)
_cell_length_b                   13.3609(6)
_cell_length_c                   16.3588(7)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.29
_cell_measurement_theta_min      2.83
_cell_volume                     2331.60(18)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω and φ scans; 18 settings'
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            211343
_diffrn_reflns_theta_full        54.57
_diffrn_reflns_theta_max         54.57
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_T_max  0.6925
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      0
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         5.142
_refine_diff_density_min         -3.603
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     541
_refine_ls_number_reflns         55878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                43261
_reflns_number_total             55878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja805108z_si_002.cif
_cod_data_source_block           ajmm24
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4108313
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
Re1 Re 0.678979(4) 0.241702(3) 0.360973(3) 0.00805(1) Uani 1 1 d .
P1 P 0.74146(3) 0.21891(2) 0.208049(17) 0.00974(4) Uani 1 1 d .
P2 P 0.61368(2) 0.27048(2) 0.514153(17) 0.00937(4) Uani 1 1 d .
O1 O 0.45675(10) 0.12410(9) 0.36824(7) 0.0252(2) Uani 1 1 d .
O2 O 0.86181(9) 0.04252(8) 0.37322(7) 0.02197(18) Uani 1 1 d .
O3 O 0.87379(9) 0.38477(8) 0.35238(6) 0.01968(17) Uani 1 1 d .
O4 O 0.43340(7) 0.38054(7) 0.36883(6) 0.01420(13) Uani 1 1 d .
B1 B 0.76754(16) 0.51548(12) 0.10631(10) 0.0232(3) Uani 1 1 d .
B2 B 0.66344(10) 0.52624(9) 0.65302(8) 0.01135(17) Uani 1 1 d .
C1 C 0.53733(11) 0.16641(9) 0.36704(7) 0.01455(17) Uani 1 1 d .
C2 C 0.79501(10) 0.11632(8) 0.36914(7) 0.01330(16) Uani 1 1 d .
C3 C 0.80463(9) 0.32982(8) 0.35445(7) 0.01165(15) Uani 1 1 d .
C4 C 0.54981(9) 0.37435(8) 0.35352(7) 0.01142(15) Uani 1 1 d .
H4 H 0.5832 0.4348 0.3370 0.014 Uiso 1 1 calc R
C5 C 0.71139(11) 0.33173(9) 0.14541(7) 0.01479(17) Uani 1 1 d .
H5A H 0.7422 0.3130 0.0842 0.018 Uiso 1 1 calc R
H5B H 0.6199 0.3555 0.1586 0.018 Uiso 1 1 calc R
C6 C 0.77488(13) 0.41879(9) 0.16305(8) 0.0189(2) Uani 1 1 d .
H6A H 0.8644 0.3914 0.1566 0.023 Uiso 1 1 calc R
H6B H 0.7373 0.4408 0.2232 0.023 Uiso 1 1 calc R
C7 C 0.7326(2) 0.62654(14) 0.14145(12) 0.0419(5) Uani 1 1 d .
H7 H 0.7383 0.6282 0.2013 0.050 Uiso 1 1 calc R
C8 C 0.8218(3) 0.69593(15) 0.08431(13) 0.0541(7) Uani 1 1 d .
H8A H 0.7699 0.7555 0.0667 0.065 Uiso 1 1 calc R
H8B H 0.8711 0.7212 0.1186 0.065 Uiso 1 1 calc R
C9 C 0.91184(15) 0.64074(11) 0.00498(12) 0.0281(3) Uani 1 1 d .
H9A H 0.9552 0.6908 -0.0322 0.034 Uiso 1 1 calc R
H9B H 0.9762 0.5913 0.0222 0.034 Uiso 1 1 calc R
C10 C 0.8483(2) 0.58600(15) -0.04447(11) 0.0357(4) Uani 1 1 d .
H10A H 0.9127 0.5476 -0.0919 0.043 Uiso 1 1 calc R
H10B H 0.7940 0.6366 -0.0695 0.043 Uiso 1 1 calc R
C11 C 0.76733(17) 0.51118(14) 0.00931(11) 0.0308(3) Uani 1 1 d .
H11 H 0.7992 0.4404 -0.0141 0.037 Uiso 1 1 calc R
C12 C 0.62921(19) 0.54163(18) 0.01182(13) 0.0392(4) Uani 1 1 d .
H12A H 0.6209 0.5415 -0.0469 0.047 Uiso 1 1 calc R
H12B H 0.5816 0.4906 0.0441 0.047 Uiso 1 1 calc R
C13 C 0.5725(2) 0.64609(18) 0.05264(15) 0.0429(5) Uani 1 1 d .
H13A H 0.6105 0.6983 0.0151 0.051 Uiso 1 1 calc R
H13B H 0.4815 0.6587 0.0576 0.051 Uiso 1 1 calc R
C14 C 0.5916(2) 0.6573(2) 0.13947(13) 0.0444(5) Uani 1 1 d .
H14A H 0.5400 0.6144 0.1797 0.053 Uiso 1 1 calc R
H14B H 0.5615 0.7287 0.1593 0.053 Uiso 1 1 calc R
C15 C 0.63743(10) 0.39538(8) 0.54410(7) 0.01188(15) Uani 1 1 d .
H15A H 0.7236 0.4041 0.5127 0.014 Uiso 1 1 calc R
H15B H 0.5793 0.4474 0.5234 0.014 Uiso 1 1 calc R
C16 C 0.62024(10) 0.41937(8) 0.63786(6) 0.01159(15) Uani 1 1 d .
H16A H 0.6696 0.3636 0.6618 0.014 Uiso 1 1 calc R
H16B H 0.5309 0.4223 0.6690 0.014 Uiso 1 1 calc R
C17 C 0.66313(10) 0.54814(9) 0.75015(7) 0.01381(16) Uani 1 1 d .
H17 H 0.5791 0.5403 0.7881 0.017 Uiso 1 1 calc R
C18 C 0.76199(11) 0.46688(10) 0.77353(7) 0.01616(18) Uani 1 1 d .
H18A H 0.7343 0.4002 0.7751 0.019 Uiso 1 1 calc R
H18B H 0.7661 0.4823 0.8314 0.019 Uiso 1 1 calc R
C19 C 0.89475(11) 0.45838(11) 0.71223(8) 0.0184(2) Uani 1 1 d .
H19A H 0.9338 0.5150 0.7249 0.022 Uiso 1 1 calc R
H19B H 0.9458 0.3942 0.7233 0.022 Uiso 1 1 calc R
C20 C 0.89905(10) 0.46062(10) 0.61744(8) 0.01676(19) Uani 1 1 d .
H20A H 0.8875 0.3933 0.6002 0.020 Uiso 1 1 calc R
H20B H 0.9832 0.4721 0.5841 0.020 Uiso 1 1 calc R
C21 C 0.80019(10) 0.54222(9) 0.59437(7) 0.01271(15) Uani 1 1 d .
H21 H 0.8030 0.5309 0.5337 0.015 Uiso 1 1 calc R
C22 C 0.82178(11) 0.65182(10) 0.60437(8) 0.01671(19) Uani 1 1 d .
H22A H 0.9092 0.6566 0.5729 0.020 Uiso 1 1 calc R
H22B H 0.7661 0.6983 0.5773 0.020 Uiso 1 1 calc R
C23 C 0.79882(12) 0.68928(10) 0.69634(9) 0.0197(2) Uani 1 1 d .
H23A H 0.7894 0.7643 0.6968 0.024 Uiso 1 1 calc R
H23B H 0.8737 0.6625 0.7159 0.024 Uiso 1 1 calc R
C24 C 0.68262(12) 0.65826(10) 0.76011(8) 0.01745(19) Uani 1 1 d .
H24A H 0.6894 0.6678 0.8184 0.021 Uiso 1 1 calc R
H24B H 0.6073 0.7049 0.7542 0.021 Uiso 1 1 calc R
C25 C 0.66504(10) 0.12513(9) 0.17152(7) 0.01529(17) Uani 1 1 d .
C26 C 0.69005(13) 0.02452(10) 0.19685(9) 0.0216(2) Uani 1 1 d .
H26 H 0.7477 0.0071 0.2300 0.026 Uiso 1 1 calc R
C27 C 0.63216(16) -0.04993(13) 0.17437(11) 0.0315(4) Uani 1 1 d .
H27 H 0.6502 -0.1179 0.1919 0.038 Uiso 1 1 calc R
C28 C 0.54747(17) -0.02487(17) 0.12601(12) 0.0395(5) Uani 1 1 d .
H28 H 0.5074 -0.0756 0.1104 0.047 Uiso 1 1 calc R
C29 C 0.52171(15) 0.07423(17) 0.10066(11) 0.0344(4) Uani 1 1 d .
H29 H 0.4638 0.0913 0.0677 0.041 Uiso 1 1 calc R
C30 C 0.58047(12) 0.14976(13) 0.12324(9) 0.0234(2) Uani 1 1 d .
H30 H 0.5624 0.2176 0.1055 0.028 Uiso 1 1 calc R
C31 C 0.90711(9) 0.17079(8) 0.15691(7) 0.01130(15) Uani 1 1 d .
C32 C 1.00068(10) 0.17524(9) 0.19693(7) 0.01407(16) Uani 1 1 d .
H32 H 0.9789 0.2021 0.2532 0.017 Uiso 1 1 calc R
C33 C 1.12641(11) 0.14050(10) 0.15489(8) 0.01706(19) Uani 1 1 d .
H33 H 1.1897 0.1441 0.1825 0.020 Uiso 1 1 calc R
C34 C 1.15872(11) 0.10069(9) 0.07276(8) 0.01642(18) Uani 1 1 d .
H34 H 1.2440 0.0763 0.0444 0.020 Uiso 1 1 calc R
C35 C 1.06665(11) 0.09662(9) 0.03236(7) 0.01577(18) Uani 1 1 d .
H35 H 1.0890 0.0698 -0.0240 0.019 Uiso 1 1 calc R
C36 C 0.94134(10) 0.13163(9) 0.07364(7) 0.01345(16) Uani 1 1 d .
H36 H 0.8787 0.1289 0.0452 0.016 Uiso 1 1 calc R
C37 C 0.44955(9) 0.26307(9) 0.56279(7) 0.01248(15) Uani 1 1 d .
C38 C 0.40838(12) 0.16947(10) 0.56684(9) 0.0200(2) Uani 1 1 d .
H38 H 0.4674 0.1094 0.5483 0.024 Uiso 1 1 calc R
C39 C 0.28158(14) 0.16364(12) 0.59787(11) 0.0270(3) Uani 1 1 d .
H39 H 0.2548 0.0995 0.6014 0.032 Uiso 1 1 calc R
C40 C 0.19454(12) 0.25084(13) 0.62356(10) 0.0255(3) Uani 1 1 d .
H40 H 0.1080 0.2466 0.6441 0.031 Uiso 1 1 calc R
C41 C 0.23339(11) 0.34456(12) 0.61939(9) 0.0211(2) Uani 1 1 d .
H41 H 0.1737 0.4045 0.6372 0.025 Uiso 1 1 calc R
C42 C 0.36054(10) 0.35035(10) 0.58890(8) 0.01557(18) Uani 1 1 d .
H42 H 0.3869 0.4146 0.5859 0.019 Uiso 1 1 calc R
C43 C 0.70101(10) 0.18458(9) 0.57411(7) 0.01313(16) Uani 1 1 d .
C44 C 0.64492(12) 0.13251(12) 0.64545(9) 0.0233(3) Uani 1 1 d .
H44 H 0.5562 0.1422 0.6660 0.028 Uiso 1 1 calc R
C45 C 0.71833(15) 0.06625(15) 0.68685(11) 0.0324(4) Uani 1 1 d .
H45 H 0.6793 0.0300 0.7347 0.039 Uiso 1 1 calc R
C46 C 0.84840(14) 0.05320(13) 0.65829(10) 0.0279(3) Uani 1 1 d .
H46 H 0.8983 0.0079 0.6864 0.034 Uiso 1 1 calc R
C47 C 0.90521(12) 0.10682(12) 0.58828(9) 0.0215(2) Uani 1 1 d .
H47 H 0.9940 0.0989 0.5690 0.026 Uiso 1 1 calc R
C48 C 0.83190(11) 0.17190(10) 0.54666(8) 0.01684(19) Uani 1 1 d .
H48 H 0.8712 0.2082 0.4990 0.020 Uiso 1 1 calc R
C51 C 0.1371(2) 0.79033(16) 0.17419(13) 0.0383(4) Uani 1 1 d .
H51A H 0.1196 0.7225 0.1633 0.046 Uiso 1 1 calc R
H51B H 0.1613 0.7877 0.2281 0.046 Uiso 1 1 calc R
Cl1 Cl 0.00077(4) 0.88130(4) 0.18429(3) 0.03342(8) Uani 1 1 d .
Cl2 Cl 0.26242(5) 0.81959(5) 0.09054(4) 0.04769(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
C3 Re1 C2 93.82(4) . . yes
C3 Re1 C1 173.49(5) . . yes
C2 Re1 C1 92.69(5) . . yes
C3 Re1 C4 87.73(4) . . yes
C2 Re1 C4 178.37(4) . . yes
C1 Re1 C4 85.75(4) . . yes
C3 Re1 P1 91.18(3) . . yes
C2 Re1 P1 89.07(3) . . yes
C1 Re1 P1 89.09(3) . . yes
C4 Re1 P1 91.40(3) . . yes
C3 Re1 P2 88.06(3) . . yes
C2 Re1 P2 92.70(3) . . yes
C1 Re1 P2 91.47(3) . . yes
C4 Re1 P2 86.85(3) . . yes
P1 Re1 P2 178.119(10) . . yes
C25 P1 C31 101.43(5) . . ?
C25 P1 C5 104.23(6) . . ?
C31 P1 C5 101.89(5) . . ?
C25 P1 Re1 113.02(4) . . ?
C31 P1 Re1 117.45(4) . . ?
C5 P1 Re1 116.78(4) . . ?
C37 P2 C43 105.54(5) . . ?
C37 P2 C15 106.48(5) . . ?
C43 P2 C15 102.34(5) . . ?
C37 P2 Re1 113.77(4) . . ?
C43 P2 Re1 115.43(4) . . ?
C15 P2 Re1 112.25(3) . . ?
C4 O4 B2 126.87(8) . 2_666 ?
C7 B1 C6 124.32(13) . . ?
C7 B1 C11 111.11(13) . . ?
C6 B1 C11 123.47(14) . . ?
O4 B2 C21 105.18(8) 2_666 . ?
O4 B2 C17 104.94(9) 2_666 . ?
C21 B2 C17 105.93(9) . . ?
O4 B2 C16 109.42(8) 2_666 . ?
C21 B2 C16 115.64(9) . . ?
C17 B2 C16 114.79(9) . . ?
O1 C1 Re1 178.13(11) . . ?
O2 C2 Re1 179.00(11) . . ?
O3 C3 Re1 176.92(11) . . ?
O4 C4 Re1 126.12(8) . . ?
C6 C5 P1 112.61(8) . . ?
C5 C6 B1 117.29(11) . . ?
B1 C7 C8 110.70(16) . . ?
B1 C7 C14 102.95(18) . . ?
C8 C7 C14 113.03(19) . . ?
C9 C8 C7 113.21(15) . . ?
C10 C9 C8 113.27(17) . . ?
C9 C10 C11 113.81(14) . . ?
C12 C11 C10 111.45(15) . . ?
C12 C11 B1 103.94(15) . . ?
C10 C11 B1 111.08(14) . . ?
C13 C12 C11 112.67(19) . . ?
C14 C13 C12 113.15(18) . . ?
C13 C14 C7 113.55(16) . . ?
C16 C15 P2 118.93(7) . . ?
C15 C16 B2 113.09(8) . . ?
C18 C17 C24 114.19(10) . . ?
C18 C17 B2 108.19(9) . . ?
C24 C17 B2 110.09(9) . . ?
C17 C18 C19 114.59(9) . . ?
C20 C19 C18 114.62(9) . . ?
C19 C20 C21 114.64(10) . . ?
C20 C21 C22 113.56(9) . . ?
C20 C21 B2 108.05(8) . . ?
C22 C21 B2 110.70(9) . . ?
C23 C22 C21 115.56(10) . . ?
C22 C23 C24 114.75(10) . . ?
C17 C24 C23 115.37(11) . . ?
C30 C25 C26 118.93(12) . . ?
C30 C25 P1 123.25(11) . . ?
C26 C25 P1 117.76(10) . . ?
C27 C26 C25 121.10(15) . . ?
C26 C27 C28 119.75(17) . . ?
C29 C28 C27 119.78(14) . . ?
C28 C29 C30 120.55(16) . . ?
C25 C30 C29 119.89(16) . . ?
C32 C31 C36 118.82(10) . . ?
C32 C31 P1 122.19(8) . . ?
C36 C31 P1 118.94(8) . . ?
C31 C32 C33 120.52(11) . . ?
C34 C33 C32 119.98(11) . . ?
C35 C34 C33 119.90(11) . . ?
C34 C35 C36 120.43(11) . . ?
C35 C36 C31 120.34(11) . . ?
C42 C37 C38 118.50(10) . . ?
C42 C37 P2 121.33(8) . . ?
C38 C37 P2 119.87(9) . . ?
C39 C38 C37 120.58(13) . . ?
C40 C39 C38 120.21(13) . . ?
C39 C40 C41 120.09(12) . . ?
C40 C41 C42 119.71(13) . . ?
C37 C42 C41 120.90(12) . . ?
C44 C43 C48 118.81(10) . . ?
C44 C43 P2 123.87(9) . . ?
C48 C43 P2 117.32(8) . . ?
C43 C44 C45 120.45(12) . . ?
C46 C45 C44 120.21(12) . . ?
C45 C46 C47 119.70(12) . . ?
C48 C47 C46 119.96(12) . . ?
C47 C48 C43 120.85(10) . . ?
Cl1 C51 Cl2 111.39(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 C3 1.9667(10) . yes
Re1 C2 1.9683(11) . yes
Re1 C1 2.0026(11) . yes
Re1 C4 2.1177(11) . yes
Re1 P1 2.4197(3) . yes
Re1 P2 2.4331(3) . yes
P1 C25 1.8308(11) . ?
P1 C31 1.8335(11) . ?
P1 C5 1.8353(11) . ?
P2 C37 1.8189(10) . ?
P2 C43 1.8244(11) . ?
P2 C15 1.8339(11) . ?
O1 C1 1.1421(14) . ?
O2 C2 1.1470(14) . ?
O3 C3 1.1499(13) . ?
O4 C4 1.2533(13) . ?
O4 B2 1.6116(14) 2_666 ?
B1 C7 1.554(3) . ?
B1 C6 1.5737(17) . ?
B1 C11 1.590(2) . ?
B2 O4 1.6115(14) 2_666 ?
B2 C21 1.6207(15) . ?
B2 C17 1.6225(17) . ?
B2 C16 1.6297(16) . ?
C5 C6 1.5355(18) . ?
C7 C8 1.579(3) . ?
C7 C14 1.580(3) . ?
C8 C9 1.529(3) . ?
C9 C10 1.492(3) . ?
C10 C11 1.557(2) . ?
C11 C12 1.528(3) . ?
C12 C13 1.523(3) . ?
C13 C14 1.509(3) . ?
C15 C16 1.5289(15) . ?
C17 C18 1.5378(16) . ?
C17 C24 1.5431(17) . ?
C18 C19 1.5431(17) . ?
C19 C20 1.5378(18) . ?
C20 C21 1.5382(16) . ?
C21 C22 1.5443(17) . ?
C22 C23 1.5384(19) . ?
C23 C24 1.5438(18) . ?
C25 C30 1.3885(18) . ?
C25 C26 1.4011(18) . ?
C26 C27 1.3851(19) . ?
C27 C28 1.391(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.404(2) . ?
C31 C32 1.3929(15) . ?
C31 C36 1.4011(16) . ?
C32 C33 1.3982(16) . ?
C33 C34 1.3886(18) . ?
C34 C35 1.3812(18) . ?
C35 C36 1.3922(16) . ?
C37 C42 1.3949(17) . ?
C37 C38 1.3988(16) . ?
C38 C39 1.3926(18) . ?
C39 C40 1.382(2) . ?
C40 C41 1.388(2) . ?
C41 C42 1.3954(16) . ?
C43 C44 1.3946(15) . ?
C43 C48 1.3994(15) . ?
C44 C45 1.3965(18) . ?
C45 C46 1.391(2) . ?
C46 C47 1.3936(19) . ?
C47 C48 1.3900(16) . ?
C51 Cl1 1.761(2) . ?
C51 Cl2 1.765(2) . ?
