#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101708.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_4101708
loop_
_publ_author_name
'Kaufhold, Oliver'
'Stasch, Andreas'
'Pape, Tania'
'Hepp, Alexander'
'Edwards, Peter G.'
'Newman, Paul D.'
'Hahn, F. Ekkehardt'
_publ_section_title
;
 Metal template controlled formation of [11]ane-P2C(NHC) macrocycles.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              306
_journal_page_last               317
_journal_paper_doi               10.1021/ja807333f
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C48 H50 Cl F4 N2 O6 P2 Re'
_chemical_formula_weight         1110.49
_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                92.239(5)
_cell_angle_beta                 100.058(5)
_cell_angle_gamma                117.123(5)
_cell_formula_units_Z            2
_cell_length_a                   11.201(5)
_cell_length_b                   11.800(5)
_cell_length_c                   20.504(5)
_cell_measurement_temperature    150(2)
_cell_volume                     2353.1(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16641
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_T_max  0.4901
_exptl_absorpt_correction_T_min  0.3378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         4.133
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         9177
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+8.1029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                8650
_reflns_number_total             9177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807333f_si_009.cif
_cod_data_source_block           complex[4]Clx3THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4101708
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 0.538888(18) 0.377193(17) 0.226789(9) 0.02311(7) Uani 1 1 d . . .
Cl1 Cl 0.81939(14) 0.60156(13) 0.09273(7) 0.0401(3) Uani 1 1 d . . .
P1 P 0.32000(12) 0.36061(12) 0.23909(6) 0.0250(3) Uani 1 1 d . . .
P2 P 0.42437(13) 0.15639(11) 0.24798(6) 0.0259(3) Uani 1 1 d . . .
F1 F 0.0903(3) 0.4271(4) 0.25588(16) 0.0468(8) Uani 1 1 d . . .
F2 F 0.4795(3) 0.6226(3) 0.31345(17) 0.0445(8) Uani 1 1 d . . .
F3 F 0.6824(4) 0.2078(4) 0.34083(18) 0.0521(9) Uani 1 1 d . . .
F4 F 0.3591(4) -0.1176(3) 0.28170(18) 0.0553(10) Uani 1 1 d . . .
N1 N 0.3370(4) 0.2210(4) 0.0866(2) 0.0331(10) Uani 1 1 d . . .
H1 H 0.2769 0.1655 0.1070 0.040 Uiso 1 1 calc R . .
N2 N 0.5296(5) 0.3714(4) 0.0734(2) 0.0356(10) Uani 1 1 d . . .
H2 H 0.6119 0.4385 0.0832 0.043 Uiso 1 1 calc R . .
O1 O 0.6574(4) 0.6653(3) 0.2067(2) 0.0454(10) Uani 1 1 d . . .
O2 O 0.6617(4) 0.4764(4) 0.37801(18) 0.0415(9) Uani 1 1 d . . .
O3 O 0.8038(4) 0.3612(4) 0.2150(2) 0.0433(9) Uani 1 1 d . . .
C1 C 0.4599(5) 0.3154(5) 0.1192(2) 0.0274(10) Uani 1 1 d . . .
C2 C 0.3126(6) 0.2195(6) 0.0134(3) 0.0459(14) Uani 1 1 d . . .
H2A H 0.2468 0.2520 -0.0025 0.055 Uiso 1 1 calc R . .
H2B H 0.2787 0.1323 -0.0104 0.055 Uiso 1 1 calc R . .
C3 C 0.4564(7) 0.3107(6) 0.0051(3) 0.0480(15) Uani 1 1 d . . .
H3A H 0.4988 0.2633 -0.0139 0.058 Uiso 1 1 calc R . .
H3B H 0.4551 0.3752 -0.0241 0.058 Uiso 1 1 calc R . .
C4 C 0.6145(5) 0.5587(5) 0.2118(2) 0.0293(10) Uani 1 1 d . . .
C5 C 0.6146(5) 0.4381(5) 0.3220(3) 0.0296(10) Uani 1 1 d . . .
C6 C 0.7079(5) 0.3692(5) 0.2181(2) 0.0313(11) Uani 1 1 d . . .
C7 C 0.2443(5) 0.4432(5) 0.1863(2) 0.0300(10) Uani 1 1 d . . .
C8 C 0.1392(5) 0.4660(5) 0.2000(3) 0.0342(11) Uani 1 1 d . . .
C9 C 0.0805(6) 0.5253(6) 0.1600(3) 0.0431(14) Uani 1 1 d . . .
H9 H 0.0105 0.5409 0.1718 0.052 Uiso 1 1 calc R . .
C10 C 0.1256(7) 0.5620(6) 0.1019(3) 0.0493(15) Uani 1 1 d . . .
H10 H 0.0845 0.6012 0.0727 0.059 Uiso 1 1 calc R . .
C11 C 0.2299(6) 0.5420(6) 0.0861(3) 0.0439(14) Uani 1 1 d . . .
H11 H 0.2610 0.5683 0.0463 0.053 Uiso 1 1 calc R . .
C12 C 0.2895(5) 0.4838(5) 0.1281(3) 0.0336(11) Uani 1 1 d . . .
H12 H 0.3620 0.4714 0.1170 0.040 Uiso 1 1 calc R . .
C13 C 0.3189(5) 0.4122(5) 0.3243(2) 0.0289(10) Uani 1 1 d . . .
C14 C 0.4048(5) 0.5384(5) 0.3519(3) 0.0331(11) Uani 1 1 d . . .
C15 C 0.4190(7) 0.5851(7) 0.4169(3) 0.0498(15) Uani 1 1 d . . .
H15 H 0.4794 0.6728 0.4341 0.060 Uiso 1 1 calc R . .
C16 C 0.3433(8) 0.5013(7) 0.4562(3) 0.0571(18) Uani 1 1 d . . .
H16 H 0.3520 0.5312 0.5014 0.069 Uiso 1 1 calc R . .
C17 C 0.2548(7) 0.3742(7) 0.4310(3) 0.0525(17) Uani 1 1 d . . .
H17 H 0.2026 0.3171 0.4587 0.063 Uiso 1 1 calc R . .
C18 C 0.2422(6) 0.3297(6) 0.3648(3) 0.0375(12) Uani 1 1 d . . .
H18 H 0.1806 0.2424 0.3473 0.045 Uiso 1 1 calc R . .
C19 C 0.1919(5) 0.1896(5) 0.2224(2) 0.0289(10) Uani 1 1 d . . .
C20 C 0.2383(5) 0.0972(5) 0.2228(2) 0.0296(10) Uani 1 1 d . . .
C21 C 0.1445(6) -0.0324(5) 0.2059(3) 0.0383(12) Uani 1 1 d . . .
H21 H 0.1765 -0.0944 0.2062 0.046 Uiso 1 1 calc R . .
C22 C 0.0042(6) -0.0723(6) 0.1885(3) 0.0468(15) Uani 1 1 d . . .
H22 H -0.0595 -0.1608 0.1755 0.056 Uiso 1 1 calc R . .
C23 C -0.0415(6) 0.0182(6) 0.1905(3) 0.0502(16) Uani 1 1 d . . .
H23 H -0.1374 -0.0094 0.1808 0.060 Uiso 1 1 calc R . .
C24 C 0.0493(5) 0.1482(5) 0.2064(3) 0.0397(13) Uani 1 1 d . . .
H24 H 0.0159 0.2091 0.2065 0.048 Uiso 1 1 calc R . .
C25 C 0.4485(6) 0.1390(5) 0.3369(3) 0.0322(11) Uani 1 1 d . . .
C26 C 0.5780(6) 0.1712(5) 0.3738(3) 0.0404(13) Uani 1 1 d . . .
C27 C 0.6063(8) 0.1675(6) 0.4418(3) 0.0527(17) Uani 1 1 d . . .
H27 H 0.6966 0.1898 0.4653 0.063 Uiso 1 1 calc R . .
C28 C 0.4994(9) 0.1305(6) 0.4744(3) 0.0552(18) Uani 1 1 d . . .
H28 H 0.5169 0.1282 0.5212 0.066 Uiso 1 1 calc R . .
C29 C 0.3677(8) 0.0966(6) 0.4406(3) 0.0525(17) Uani 1 1 d . . .
H29 H 0.2950 0.0710 0.4638 0.063 Uiso 1 1 calc R . .
C30 C 0.3427(7) 0.1005(5) 0.3717(3) 0.0411(13) Uani 1 1 d . . .
H30 H 0.2519 0.0765 0.3481 0.049 Uiso 1 1 calc R . .
C31 C 0.4626(5) 0.0361(5) 0.2107(3) 0.0316(11) Uani 1 1 d . . .
C32 C 0.4313(6) -0.0818(5) 0.2324(3) 0.0392(13) Uani 1 1 d . . .
C33 C 0.4672(7) -0.1696(5) 0.2066(3) 0.0442(14) Uani 1 1 d . . .
H33 H 0.4431 -0.2496 0.2231 0.053 Uiso 1 1 calc R . .
C34 C 0.5393(7) -0.1363(6) 0.1562(3) 0.0456(14) Uani 1 1 d . . .
H34 H 0.5664 -0.1938 0.1379 0.055 Uiso 1 1 calc R . .
C35 C 0.5719(6) -0.0214(6) 0.1323(3) 0.0424(13) Uani 1 1 d . . .
H35 H 0.6202 -0.0004 0.0971 0.051 Uiso 1 1 calc R . .
C36 C 0.5346(5) 0.0648(5) 0.1594(3) 0.0340(11) Uani 1 1 d . . .
H36 H 0.5586 0.1445 0.1426 0.041 Uiso 1 1 calc R . .
O4 O 0.8788(6) 0.2455(5) 0.5596(3) 0.0776(16) Uani 1 1 d . . .
C37 C 0.9691(11) 0.3702(11) 0.5508(6) 0.113(4) Uani 1 1 d . . .
H37A H 0.9263 0.3971 0.5123 0.136 Uiso 1 1 calc R . .
H37B H 1.0544 0.3734 0.5417 0.136 Uiso 1 1 calc R . .
C38 C 1.0023(10) 0.4594(10) 0.6138(6) 0.100(3) Uani 1 1 d . . .
H38A H 1.0968 0.5317 0.6219 0.120 Uiso 1 1 calc R . .
H38B H 0.9361 0.4937 0.6125 0.120 Uiso 1 1 calc R . .
C39 C 0.9873(12) 0.3689(10) 0.6645(5) 0.102(3) Uani 1 1 d . . .
H39A H 0.9733 0.4002 0.7066 0.122 Uiso 1 1 calc R . .
H39B H 1.0669 0.3518 0.6743 0.122 Uiso 1 1 calc R . .
C40 C 0.8602(12) 0.2540(10) 0.6265(6) 0.104(3) Uani 1 1 d . . .
H40A H 0.8489 0.1753 0.6462 0.125 Uiso 1 1 calc R . .
H40B H 0.7780 0.2649 0.6274 0.125 Uiso 1 1 calc R . .
O5 O 1.0081(11) 1.0598(11) 0.4078(8) 0.068(4) Uiso 0.457(16) 1 d PD A 1
C41 C 0.8934(13) 1.0867(15) 0.3899(11) 0.062(5) Uiso 0.457(16) 1 d PD A 1
H41A H 0.9126 1.1512 0.3584 0.075 Uiso 0.457(16) 1 calc PR A 1
H41B H 0.8755 1.1199 0.4302 0.075 Uiso 0.457(16) 1 calc PR A 1
C42 C 0.773(2) 0.9610(17) 0.3575(15) 0.107(9) Uiso 0.457(16) 1 d PD A 1
H42A H 0.6882 0.9514 0.3711 0.128 Uiso 0.457(16) 1 calc PR A 1
H42B H 0.7577 0.9553 0.3082 0.128 Uiso 0.457(16) 1 calc PR A 1
C43 C 0.808(2) 0.859(2) 0.3815(15) 0.104(11) Uiso 0.457(16) 1 d PD A 1
H43A H 0.8151 0.8093 0.3438 0.125 Uiso 0.457(16) 1 calc PR A 1
H43B H 0.7384 0.8000 0.4045 0.125 Uiso 0.457(16) 1 calc PR A 1
C44 C 0.945(2) 0.9338(16) 0.4291(14) 0.135(11) Uiso 0.457(16) 1 d PD A 1
H44C H 0.9325 0.9409 0.4755 0.162 Uiso 0.457(16) 1 calc PR A 1
H44D H 1.0024 0.8909 0.4272 0.162 Uiso 0.457(16) 1 calc PR A 1
O5A O 0.9951(11) 1.0440(9) 0.3729(8) 0.078(4) Uiso 0.543(16) 1 d PD A 2
C41A C 0.8737(14) 1.0615(18) 0.3576(12) 0.091(6) Uiso 0.543(16) 1 d PD A 2
H41C H 0.8442 1.0553 0.3086 0.109 Uiso 0.543(16) 1 calc PR A 2
H41D H 0.8949 1.1477 0.3780 0.109 Uiso 0.543(16) 1 calc PR A 2
C42A C 0.7603(15) 0.9601(14) 0.3842(10) 0.078(5) Uiso 0.543(16) 1 d PD A 2
H42C H 0.7433 0.9977 0.4234 0.094 Uiso 0.543(16) 1 calc PR A 2
H42D H 0.6742 0.9180 0.3495 0.094 Uiso 0.543(16) 1 calc PR A 2
C43A C 0.8111(14) 0.8660(16) 0.4038(10) 0.072(6) Uiso 0.543(16) 1 d PD A 2
H43C H 0.7414 0.7771 0.3844 0.086 Uiso 0.543(16) 1 calc PR A 2
H43D H 0.8338 0.8706 0.4531 0.086 Uiso 0.543(16) 1 calc PR A 2
C44A C 0.9373(13) 0.9070(9) 0.3757(8) 0.064(4) Uiso 0.543(16) 1 d PD A 2
H44A H 1.0049 0.8881 0.4045 0.077 Uiso 0.543(16) 1 calc PR A 2
H44B H 0.9132 0.8601 0.3303 0.077 Uiso 0.543(16) 1 calc PR A 2
C48 C 0.2738(9) 0.8386(10) 0.9861(4) 0.1024(15) Uiso 1 1 d D . .
C45 C 0.2360(9) 0.8870(11) 1.0437(5) 0.1024(15) Uiso 1 1 d D B .
C46 C 0.0908(9) 0.8646(10) 1.0238(5) 0.1024(15) Uiso 1 1 d D . .
C47 C 0.0457(13) 0.7666(16) 0.9637(8) 0.1024(15) Uiso 0.586(9) 1 d PD B 1
C47A C 0.0393(16) 0.839(3) 0.9494(5) 0.1024(15) Uiso 0.414(9) 1 d PD B 2
O6 O 0.1484(9) 0.7379(10) 0.9441(6) 0.1024(15) Uiso 0.586(9) 1 d PD B 1
O6A O 0.1659(14) 0.8447(18) 0.9381(7) 0.1024(15) Uiso 0.414(9) 1 d PD B 2
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'
F F 0.0171 0.0103 '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
C5 Re1 C4 87.7(2) . . ?
C5 Re1 C6 90.0(2) . . ?
C4 Re1 C6 93.1(2) . . ?
C5 Re1 C1 177.9(2) . . ?
C4 Re1 C1 90.45(19) . . ?
C6 Re1 C1 89.10(19) . . ?
C5 Re1 P2 91.53(15) . . ?
C4 Re1 P2 173.60(14) . . ?
C6 Re1 P2 93.21(15) . . ?
C1 Re1 P2 90.43(13) . . ?
C5 Re1 P1 90.50(15) . . ?
C4 Re1 P1 93.54(14) . . ?
C6 Re1 P1 173.31(14) . . ?
C1 Re1 P1 90.60(13) . . ?
P2 Re1 P1 80.11(5) . . ?
C13 P1 C7 104.4(2) . . ?
C13 P1 C19 104.4(2) . . ?
C7 P1 C19 105.8(2) . . ?
C13 P1 Re1 113.68(16) . . ?
C7 P1 Re1 119.40(17) . . ?
C19 P1 Re1 107.94(17) . . ?
C25 P2 C20 102.7(2) . . ?
C25 P2 C31 103.4(2) . . ?
C20 P2 C31 107.4(2) . . ?
C25 P2 Re1 113.38(16) . . ?
C20 P2 Re1 108.19(17) . . ?
C31 P2 Re1 120.27(18) . . ?
C1 N1 C2 113.5(4) . . ?
C1 N2 C3 113.4(5) . . ?
N2 C1 N1 107.3(4) . . ?
N2 C1 Re1 123.7(4) . . ?
N1 C1 Re1 128.9(4) . . ?
N1 C2 C3 100.8(4) . . ?
N2 C3 C2 103.1(5) . . ?
O1 C4 Re1 176.1(4) . . ?
O2 C5 Re1 178.5(5) . . ?
O3 C6 Re1 177.2(5) . . ?
C8 C7 C12 116.7(5) . . ?
C8 C7 P1 123.4(4) . . ?
C12 C7 P1 119.9(4) . . ?
F1 C8 C9 117.4(5) . . ?
F1 C8 C7 119.0(4) . . ?
C9 C8 C7 123.6(5) . . ?
C8 C9 C10 118.3(5) . . ?
C11 C10 C9 120.4(5) . . ?
C10 C11 C12 120.2(5) . . ?
C11 C12 C7 120.8(5) . . ?
C14 C13 C18 117.2(5) . . ?
C14 C13 P1 118.9(4) . . ?
C18 C13 P1 123.8(4) . . ?
F2 C14 C15 117.5(5) . . ?
F2 C14 C13 118.9(5) . . ?
C15 C14 C13 123.6(5) . . ?
C16 C15 C14 118.0(6) . . ?
C15 C16 C17 120.9(6) . . ?
C16 C17 C18 119.7(6) . . ?
C13 C18 C17 120.5(6) . . ?
C20 C19 C24 119.0(5) . . ?
C20 C19 P1 118.6(4) . . ?
C24 C19 P1 122.4(4) . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 P2 123.0(4) . . ?
C19 C20 P2 116.9(4) . . ?
C20 C21 C22 120.6(5) . . ?
C23 C22 C21 119.2(5) . . ?
C22 C23 C24 121.6(5) . . ?
C23 C24 C19 119.5(5) . . ?
C26 C25 C30 116.7(5) . . ?
C26 C25 P2 120.0(4) . . ?
C30 C25 P2 123.2(4) . . ?
F3 C26 C27 118.7(6) . . ?
F3 C26 C25 117.7(5) . . ?
C27 C26 C25 123.6(6) . . ?
C28 C27 C26 117.9(6) . . ?
C27 C28 C29 121.5(6) . . ?
C28 C29 C30 119.0(6) . . ?
C25 C30 C29 121.3(6) . . ?
C32 C31 C36 116.0(5) . . ?
C32 C31 P2 124.4(4) . . ?
C36 C31 P2 119.6(4) . . ?
F4 C32 C31 119.3(5) . . ?
F4 C32 C33 116.4(5) . . ?
C31 C32 C33 124.3(6) . . ?
C34 C33 C32 117.6(5) . . ?
C35 C34 C33 120.7(5) . . ?
C34 C35 C36 120.3(6) . . ?
C35 C36 C31 121.2(5) . . ?
C37 O4 C40 105.8(7) . . ?
O4 C37 C38 108.7(9) . . ?
C39 C38 C37 100.1(8) . . ?
C38 C39 C40 98.7(9) . . ?
O4 C40 C39 105.8(8) . . ?
C41 O5 C44 102.7(15) . . ?
O5 C41 C42 105.8(14) . . ?
C43 C42 C41 105.5(17) . . ?
C42 C43 C44 104.0(19) . . ?
O5 C44 C43 105.9(16) . . ?
C44A O5A C41A 102.5(11) . . ?
O5A C41A C42A 109.6(11) . . ?
C43A C42A C41A 104.7(12) . . ?
C42A C43A C44A 104.1(12) . . ?
O5A C44A C43A 107.7(10) . . ?
O6 C48 O6A 48.8(8) . . ?
O6 C48 C45 107.8(8) . . ?
O6A C48 C45 92.2(9) . . ?
C48 C45 C46 109.6(8) . . ?
C47A C46 C45 112.3(9) . . ?
C47A C46 C47 36.8(11) . . ?
C45 C46 C47 97.5(9) . . ?
O6 C47 C46 117.7(10) . . ?
O6A C47A C46 92.2(11) . . ?
C48 O6 C47 101.5(9) . . ?
C47A O6A C48 128.0(13) . . ?
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 C5 1.950(5) . ?
Re1 C4 1.971(5) . ?
Re1 C6 1.975(6) . ?
Re1 C1 2.188(5) . ?
Re1 P2 2.4204(16) . ?
Re1 P1 2.4280(16) . ?
P1 C13 1.831(5) . ?
P1 C7 1.833(5) . ?
P1 C19 1.839(5) . ?
P2 C25 1.829(5) . ?
P2 C20 1.835(5) . ?
P2 C31 1.835(5) . ?
F1 C8 1.362(6) . ?
F2 C14 1.358(6) . ?
F3 C26 1.360(7) . ?
F4 C32 1.365(7) . ?
N1 C1 1.343(6) . ?
N1 C2 1.477(7) . ?
N2 C1 1.328(6) . ?
N2 C3 1.459(7) . ?
O1 C4 1.141(6) . ?
O2 C5 1.154(6) . ?
O3 C6 1.132(6) . ?
C2 C3 1.520(9) . ?
C7 C8 1.392(7) . ?
C7 C12 1.394(7) . ?
C8 C9 1.367(7) . ?
C9 C10 1.383(8) . ?
C10 C11 1.379(8) . ?
C11 C12 1.387(7) . ?
C13 C14 1.379(7) . ?
C13 C18 1.388(7) . ?
C14 C15 1.376(8) . ?
C15 C16 1.371(10) . ?
C16 C17 1.380(10) . ?
C17 C18 1.397(8) . ?
C19 C20 1.405(7) . ?
C19 C24 1.411(7) . ?
C20 C21 1.389(7) . ?
C21 C22 1.392(8) . ?
C22 C23 1.380(9) . ?
C23 C24 1.384(8) . ?
C25 C26 1.383(8) . ?
C25 C30 1.396(8) . ?
C26 C27 1.381(8) . ?
C27 C28 1.377(10) . ?
C28 C29 1.378(10) . ?
C29 C30 1.399(8) . ?
C31 C32 1.384(7) . ?
C31 C36 1.396(8) . ?
C32 C33 1.386(8) . ?
C33 C34 1.382(9) . ?
C34 C35 1.369(8) . ?
C35 C36 1.393(7) . ?
O4 C37 1.396(11) . ?
O4 C40 1.430(11) . ?
C37 C38 1.511(15) . ?
C38 C39 1.495(14) . ?
C39 C40 1.497(14) . ?
O5 C41 1.4499(12) . ?
O5 C44 1.4499(12) . ?
C41 C42 1.5002(12) . ?
C42 C43 1.5000(11) . ?
C43 C44 1.5001(12) . ?
O5A C44A 1.4496(12) . ?
O5A C41A 1.4499(12) . ?
C41A C42A 1.5001(11) . ?
C42A C43A 1.5001(11) . ?
C43A C44A 1.5002(12) . ?
C48 O6 1.4494(11) . ?
C48 O6A 1.4508(11) . ?
C48 C45 1.4994(11) . ?
C45 C46 1.4999(13) . ?
C46 C47A 1.4997(11) . ?
C46 C47 1.5004(11) . ?
C47 O6 1.4505(11) . ?
C47A O6A 1.4501(12) . ?
