#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308996.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_4308996
loop_
_publ_author_name
'Paul D. Benny'
'Jenny L. Green'
'Hendrik P. Engelbrecht'
'Charles L. Barnes'
'Silvia S. Jurisson'
_publ_contact_author
;
Dr. Silvia Jurisson
Department of Chemistry
University of Missouri - Columbia
Columbia, Missouri 65211 USA
;
_publ_contact_author_email       JurissonS@missouri.edu
_publ_contact_author_fax         (573)882-2754
_publ_section_title
;
Reactivity of Rhenium(V) Oxo Schiff Base Complexes with Phosphine
Ligands: Rearrangement and Reduction Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2381
_journal_page_last               2390
_journal_paper_doi               10.1021/ic048670j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C48 H48 F6 N2 O2.5 P3 Re'
_chemical_formula_weight         1085.99
_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
_cell_angle_alpha                95.5220(10)
_cell_angle_beta                 97.1300(10)
_cell_angle_gamma                91.3500(10)
_cell_formula_units_Z            4
_cell_length_a                   18.8261(12)
_cell_length_b                   16.2517(10)
_cell_length_c                   15.4556(10)
_cell_measurement_reflns_used    8348
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.2
_cell_volume                     4667.4(5)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33573
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.672
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         20133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                15894
_reflns_number_total             20133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048670jsi20041005_112717_2.cif
_cod_data_source_block           (1)
_cod_original_formula_sum        'C48 H48 F6 N2 O2.50 P3 Re'
_cod_database_code               4308996
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
P5 P 0.77102(10) 0.36172(9) 0.49433(10) 0.0476(4) Uani 1 1 d . . .
P6 P 0.20790(14) 0.39172(14) 1.00820(18) 0.0353(6) Uani 0.5230(19) 1 d P A 1
F1 F 0.7856(2) 0.4440(2) 0.5592(3) 0.0722(11) Uani 1 1 d . . .
F2 F 0.7616(3) 0.2774(3) 0.4335(3) 0.1104(18) Uani 1 1 d . . .
F3 F 0.8517(2) 0.3365(3) 0.5318(3) 0.0801(12) Uani 1 1 d . . .
F4 F 0.6971(3) 0.3876(4) 0.4562(4) 0.127(2) Uani 1 1 d . . .
F5 F 0.7451(3) 0.3146(3) 0.5687(3) 0.0890(14) Uani 1 1 d . . .
F6 F 0.8048(3) 0.4020(3) 0.4197(3) 0.1077(17) Uani 1 1 d . . .
F12 F 0.1987(3) 0.4518(4) 0.9356(4) 0.0510(16) Uani 0.5230(19) 1 d P A 1
F22 F 0.2844(4) 0.3686(4) 0.9776(5) 0.066(2) Uani 0.5230(19) 1 d P A 1
F32 F 0.2465(3) 0.4651(3) 1.0691(5) 0.0552(17) Uani 0.5230(19) 1 d P A 1
F42 F 0.2212(4) 0.3343(4) 1.0815(4) 0.0589(18) Uani 0.5230(19) 1 d P A 1
F52 F 0.1712(3) 0.3197(3) 0.9405(4) 0.0502(16) Uani 0.5230(19) 1 d P A 1
F62 F 0.1360(4) 0.4150(4) 1.0379(4) 0.0601(18) Uani 0.5230(19) 1 d P A 1
P6' P 0.43320(15) 0.39961(16) 0.99255(17) 0.0332(6) Uani 0.4770(19) 1 d P A 2
F12' F 0.3858(5) 0.4422(5) 0.9190(5) 0.078(3) Uani 0.4770(19) 1 d P A 2
F22' F 0.3661(5) 0.3647(5) 1.0289(5) 0.077(3) Uani 0.4770(19) 1 d P A 2
F32' F 0.4358(7) 0.3258(5) 0.9361(7) 0.111(4) Uani 0.4770(19) 1 d P A 2
F42' F 0.4286(4) 0.4844(4) 1.0571(4) 0.061(2) Uani 0.4770(19) 1 d P A 2
F52' F 0.4863(5) 0.3687(6) 1.0628(6) 0.098(4) Uani 0.4770(19) 1 d P A 2
F62' F 0.5039(4) 0.4138(12) 0.9635(7) 0.187(8) Uani 0.4770(19) 1 d P A 2
Re1A Re 0.260804(9) 0.228077(10) 0.502403(11) 0.02398(6) Uani 1 1 d . . .
P1A P 0.37731(6) 0.29752(7) 0.48924(8) 0.0249(2) Uani 1 1 d . . .
P2A P 0.14824(6) 0.14660(7) 0.50778(8) 0.0259(2) Uani 1 1 d . . .
O1A O 0.27198(17) 0.16074(19) 0.3878(2) 0.0317(7) Uani 1 1 d . . .
O2A O 0.30915(16) 0.15124(18) 0.5856(2) 0.0313(7) Uani 1 1 d . . .
N1A N 0.2048(2) 0.3124(2) 0.4344(3) 0.0315(9) Uani 1 1 d . . .
N2A N 0.2473(2) 0.3097(2) 0.6073(3) 0.0304(9) Uani 1 1 d . . .
C1A C 0.3077(3) 0.1556(3) 0.6704(3) 0.0363(12) Uani 1 1 d . . .
C2A C 0.2891(3) 0.2239(3) 0.7196(3) 0.0404(12) Uani 1 1 d . . .
H2A H 0.2932 0.2202 0.7810 0.048 Uiso 1 1 calc R . .
C3A C 0.2643(3) 0.3004(3) 0.6911(3) 0.0395(12) Uani 1 1 d . . .
C4A C 0.2201(3) 0.3891(3) 0.5795(4) 0.0423(13) Uani 1 1 d . . .
H4A1 H 0.2609 0.4268 0.5733 0.051 Uiso 1 1 calc R . .
H4A2 H 0.1927 0.4158 0.6244 0.051 Uiso 1 1 calc R . .
C5A C 0.1724(3) 0.3732(3) 0.4928(3) 0.0372(12) Uani 1 1 d . . .
H5A1 H 0.1247 0.3520 0.5027 0.045 Uiso 1 1 calc R . .
H5A2 H 0.1662 0.4255 0.4653 0.045 Uiso 1 1 calc R . .
C6A C 0.1913(3) 0.3114(3) 0.3480(4) 0.0397(12) Uani 1 1 d . . .
C7A C 0.2195(3) 0.2516(3) 0.2890(3) 0.0436(13) Uani 1 1 d . . .
H7A H 0.2109 0.2598 0.2286 0.052 Uiso 1 1 calc R . .
C8A C 0.2575(3) 0.1836(3) 0.3093(3) 0.0380(12) Uani 1 1 d . . .
C9A C 0.3273(3) 0.0782(4) 0.7098(4) 0.0528(15) Uani 1 1 d . . .
H9A1 H 0.2921 0.0340 0.6858 0.079 Uiso 1 1 calc R . .
H9A2 H 0.3280 0.0872 0.7735 0.079 Uiso 1 1 calc R . .
H9A3 H 0.3749 0.0624 0.6960 0.079 Uiso 1 1 calc R . .
C10A C 0.2580(4) 0.3706(4) 0.7604(4) 0.0609(17) Uani 1 1 d . . .
H10A H 0.2862 0.4188 0.7487 0.091 Uiso 1 1 calc R . .
H10B H 0.2760 0.3538 0.8181 0.091 Uiso 1 1 calc R . .
H10C H 0.2076 0.3848 0.7594 0.091 Uiso 1 1 calc R . .
C11A C 0.1434(3) 0.3745(4) 0.3080(4) 0.0602(17) Uani 1 1 d . . .
H11A H 0.0961 0.3702 0.3280 0.090 Uiso 1 1 calc R . .
H11B H 0.1383 0.3641 0.2440 0.090 Uiso 1 1 calc R . .
H11C H 0.1645 0.4301 0.3260 0.090 Uiso 1 1 calc R . .
C12A C 0.2860(3) 0.1269(4) 0.2404(4) 0.0580(16) Uani 1 1 d . . .
H12A H 0.3382 0.1347 0.2455 0.087 Uiso 1 1 calc R . .
H12B H 0.2647 0.1395 0.1823 0.087 Uiso 1 1 calc R . .
H12C H 0.2738 0.0694 0.2484 0.087 Uiso 1 1 calc R . .
C13A C 0.3718(2) 0.3526(3) 0.3925(3) 0.0291(10) Uani 1 1 d . . .
C14A C 0.3339(3) 0.4263(3) 0.3908(3) 0.0352(11) Uani 1 1 d . . .
H14A H 0.3149 0.4487 0.4418 0.042 Uiso 1 1 calc R . .
C15A C 0.3242(3) 0.4665(3) 0.3145(4) 0.0435(13) Uani 1 1 d . . .
H15A H 0.3007 0.5176 0.3147 0.052 Uiso 1 1 calc R . .
C16A C 0.3485(3) 0.4327(4) 0.2396(4) 0.0519(15) Uani 1 1 d . . .
H16A H 0.3408 0.4597 0.1875 0.062 Uiso 1 1 calc R . .
C17A C 0.3847(3) 0.3581(4) 0.2397(4) 0.0471(14) Uani 1 1 d . . .
H17A H 0.4017 0.3346 0.1877 0.056 Uiso 1 1 calc R . .
C18A C 0.3957(3) 0.3187(3) 0.3157(3) 0.0352(11) Uani 1 1 d . . .
H18A H 0.4198 0.2681 0.3154 0.042 Uiso 1 1 calc R . .
C19A C 0.4509(2) 0.2282(3) 0.4769(3) 0.0308(10) Uani 1 1 d . . .
C20A C 0.5216(3) 0.2590(3) 0.4910(4) 0.0443(13) Uani 1 1 d . . .
H20A H 0.5311 0.3165 0.5071 0.053 Uiso 1 1 calc R . .
C21A C 0.5795(3) 0.2060(4) 0.4818(4) 0.0526(15) Uani 1 1 d . . .
H21A H 0.6274 0.2276 0.4909 0.063 Uiso 1 1 calc R . .
C22A C 0.5651(3) 0.1226(3) 0.4594(4) 0.0471(14) Uani 1 1 d . . .
H22A H 0.6033 0.0861 0.4539 0.056 Uiso 1 1 calc R . .
C23A C 0.4951(3) 0.0919(3) 0.4451(3) 0.0373(11) Uani 1 1 d . . .
H23A H 0.4857 0.0345 0.4284 0.045 Uiso 1 1 calc R . .
C24A C 0.4388(3) 0.1428(3) 0.4546(3) 0.0326(10) Uani 1 1 d . . .
H24A H 0.3912 0.1201 0.4460 0.039 Uiso 1 1 calc R . .
C25A C 0.4157(2) 0.3702(3) 0.5814(3) 0.0298(10) Uani 1 1 d . . .
C26A C 0.4339(3) 0.4532(3) 0.5757(4) 0.0444(13) Uani 1 1 d . . .
H26A H 0.4256 0.4759 0.5211 0.053 Uiso 1 1 calc R . .
C27A C 0.4644(4) 0.5025(4) 0.6506(4) 0.0570(16) Uani 1 1 d . . .
H27A H 0.4774 0.5587 0.6466 0.068 Uiso 1 1 calc R . .
C28A C 0.4756(3) 0.4713(4) 0.7287(4) 0.0515(15) Uani 1 1 d . . .
H28A H 0.4953 0.5059 0.7794 0.062 Uiso 1 1 calc R . .
C29A C 0.4585(3) 0.3886(4) 0.7353(3) 0.0500(14) Uani 1 1 d . . .
H29A H 0.4672 0.3665 0.7902 0.060 Uiso 1 1 calc R . .
C30A C 0.4285(3) 0.3385(3) 0.6613(3) 0.0381(12) Uani 1 1 d . . .
H30A H 0.4167 0.2820 0.6658 0.046 Uiso 1 1 calc R . .
C31A C 0.1199(3) 0.1446(3) 0.6172(3) 0.0347(11) Uani 1 1 d . . .
C32A C 0.1124(3) 0.0726(3) 0.6564(4) 0.0429(13) Uani 1 1 d . . .
H32A H 0.1197 0.0208 0.6252 0.051 Uiso 1 1 calc R . .
C33A C 0.0946(3) 0.0753(4) 0.7404(4) 0.0639(19) Uani 1 1 d . . .
H33A H 0.0897 0.0252 0.7666 0.077 Uiso 1 1 calc R . .
C34A C 0.0838(3) 0.1500(5) 0.7874(4) 0.065(2) Uani 1 1 d . . .
H34A H 0.0722 0.1512 0.8456 0.078 Uiso 1 1 calc R . .
C35A C 0.0901(3) 0.2228(4) 0.7491(4) 0.0592(17) Uani 1 1 d . . .
H35A H 0.0820 0.2740 0.7809 0.071 Uiso 1 1 calc R . .
C36A C 0.1080(3) 0.2218(3) 0.6642(4) 0.0436(13) Uani 1 1 d . . .
H36A H 0.1122 0.2719 0.6379 0.052 Uiso 1 1 calc R . .
C37A C 0.0715(2) 0.1795(3) 0.4371(3) 0.0333(11) Uani 1 1 d . . .
C38A C 0.0737(3) 0.1661(4) 0.3469(4) 0.0466(14) Uani 1 1 d . . .
H38A H 0.1127 0.1380 0.3257 0.056 Uiso 1 1 calc R . .
C39A C 0.0199(4) 0.1930(4) 0.2878(5) 0.0645(19) Uani 1 1 d . . .
H39A H 0.0231 0.1857 0.2267 0.077 Uiso 1 1 calc R . .
C40A C -0.0365(4) 0.2295(5) 0.3178(5) 0.074(2) Uani 1 1 d . . .
H40A H -0.0742 0.2460 0.2770 0.089 Uiso 1 1 calc R . .
C41A C -0.0412(4) 0.2433(5) 0.4041(6) 0.078(2) Uani 1 1 d . . .
H41A H -0.0821 0.2689 0.4232 0.093 Uiso 1 1 calc R . .
C42A C 0.0139(3) 0.2202(4) 0.4668(5) 0.0562(16) Uani 1 1 d . . .
H42A H 0.0115 0.2322 0.5278 0.067 Uiso 1 1 calc R . .
C43A C 0.1506(2) 0.0364(3) 0.4703(3) 0.0287(10) Uani 1 1 d . . .
C44A C 0.2149(3) -0.0049(3) 0.4793(3) 0.0366(11) Uani 1 1 d . . .
H44A H 0.2584 0.0255 0.4998 0.044 Uiso 1 1 calc R . .
C45A C 0.2157(3) -0.0890(3) 0.4587(3) 0.0406(12) Uani 1 1 d . . .
H45A H 0.2595 -0.1167 0.4655 0.049 Uiso 1 1 calc R . .
C46A C 0.1525(3) -0.1328(3) 0.4282(4) 0.0433(13) Uani 1 1 d . . .
H46A H 0.1529 -0.1912 0.4158 0.052 Uiso 1 1 calc R . .
C47A C 0.0892(3) -0.0931(3) 0.4155(4) 0.0433(13) Uani 1 1 d . . .
H47A H 0.0464 -0.1236 0.3918 0.052 Uiso 1 1 calc R . .
C48A C 0.0874(3) -0.0081(3) 0.4374(3) 0.0375(12) Uani 1 1 d . . .
H48A H 0.0434 0.0193 0.4298 0.045 Uiso 1 1 calc R . .
Re1B Re 0.760726(9) 0.206294(10) 0.009950(11) 0.02238(6) Uani 1 1 d . . .
P1B P 0.87858(6) 0.28217(7) 0.01635(8) 0.0247(2) Uani 1 1 d . . .
P2B P 0.65304(6) 0.11239(7) -0.00553(8) 0.0238(2) Uani 1 1 d . . .
O1B O 0.80318(16) 0.12219(18) -0.0738(2) 0.0282(7) Uani 1 1 d . . .
O2B O 0.79256(16) 0.15735(18) 0.12348(19) 0.0273(7) Uani 1 1 d . . .
N1B N 0.71800(19) 0.2653(2) -0.0945(2) 0.0270(8) Uani 1 1 d . . .
N2B N 0.71586(19) 0.2996(2) 0.0807(3) 0.0269(8) Uani 1 1 d . . .
C1B C 0.8032(2) 0.1249(3) -0.1580(3) 0.0318(10) Uani 1 1 d . . .
C2B C 0.7660(3) 0.1791(3) -0.2067(3) 0.0330(11) Uani 1 1 d . . .
H2B H 0.7696 0.1726 -0.2677 0.040 Uiso 1 1 calc R . .
C3B C 0.7222(3) 0.2445(3) -0.1783(3) 0.0323(11) Uani 1 1 d . . .
C4B C 0.6712(3) 0.3333(3) -0.0684(3) 0.0338(11) Uani 1 1 d . . .
H4B1 H 0.6208 0.3123 -0.0756 0.041 Uiso 1 1 calc R . .
H4B2 H 0.6745 0.3781 -0.1069 0.041 Uiso 1 1 calc R . .
C5B C 0.6932(3) 0.3669(3) 0.0254(3) 0.0366(12) Uani 1 1 d . . .
H5B1 H 0.7333 0.4081 0.0284 0.044 Uiso 1 1 calc R . .
H5B2 H 0.6525 0.3953 0.0485 0.044 Uiso 1 1 calc R . .
C6B C 0.7095(2) 0.3072(3) 0.1653(3) 0.0318(10) Uani 1 1 d . . .
C7B C 0.7327(3) 0.2456(3) 0.2207(3) 0.0341(11) Uani 1 1 d . . .
H7B H 0.7204 0.2524 0.2786 0.041 Uiso 1 1 calc R . .
C8B C 0.7707(2) 0.1775(3) 0.1998(3) 0.0299(10) Uani 1 1 d . . .
C9B C 0.8485(3) 0.0617(3) -0.1987(4) 0.0458(13) Uani 1 1 d . . .
H9B1 H 0.8992 0.0770 -0.1804 0.069 Uiso 1 1 calc R . .
H9B2 H 0.8385 0.0593 -0.2627 0.069 Uiso 1 1 calc R . .
H9B3 H 0.8376 0.0075 -0.1798 0.069 Uiso 1 1 calc R . .
C10B C 0.6799(3) 0.2898(3) -0.2471(3) 0.0444(13) Uani 1 1 d . . .
H10D H 0.6288 0.2843 -0.2417 0.067 Uiso 1 1 calc R . .
H10E H 0.6886 0.2662 -0.3054 0.067 Uiso 1 1 calc R . .
H10F H 0.6950 0.3485 -0.2388 0.067 Uiso 1 1 calc R . .
C11B C 0.6787(3) 0.3835(3) 0.2088(4) 0.0497(14) Uani 1 1 d . . .
H11D H 0.7046 0.4330 0.1960 0.075 Uiso 1 1 calc R . .
H11E H 0.6837 0.3807 0.2724 0.075 Uiso 1 1 calc R . .
H11F H 0.6279 0.3860 0.1863 0.075 Uiso 1 1 calc R . .
C12B C 0.7923(3) 0.1178(3) 0.2669(3) 0.0421(13) Uani 1 1 d . . .
H12D H 0.7734 0.0621 0.2443 0.063 Uiso 1 1 calc R . .
H12E H 0.7728 0.1351 0.3214 0.063 Uiso 1 1 calc R . .
H12F H 0.8446 0.1174 0.2784 0.063 Uiso 1 1 calc R . .
C13B C 0.8877(2) 0.3203(3) -0.0889(3) 0.0302(10) Uani 1 1 d . . .
C14B C 0.8504(3) 0.3906(3) -0.1095(4) 0.0381(12) Uani 1 1 d . . .
H14B H 0.8258 0.4201 -0.0669 0.046 Uiso 1 1 calc R . .
C15B C 0.8491(3) 0.4170(4) -0.1917(4) 0.0466(14) Uani 1 1 d . . .
H15B H 0.8236 0.4648 -0.2052 0.056 Uiso 1 1 calc R . .
C16B C 0.8836(3) 0.3761(4) -0.2538(4) 0.0557(18) Uani 1 1 d . . .
H16B H 0.8817 0.3947 -0.3104 0.067 Uiso 1 1 calc R . .
C17B C 0.9218(3) 0.3064(4) -0.2340(3) 0.0472(14) Uani 1 1 d . . .
H17B H 0.9461 0.2774 -0.2771 0.057 Uiso 1 1 calc R . .
C18B C 0.9241(3) 0.2793(3) -0.1505(3) 0.0364(11) Uani 1 1 d . . .
H18B H 0.9509 0.2325 -0.1364 0.044 Uiso 1 1 calc R . .
C19B C 0.9564(2) 0.2179(3) 0.0380(3) 0.0303(10) Uani 1 1 d . . .
C20B C 1.0251(3) 0.2502(4) 0.0378(4) 0.0452(13) Uani 1 1 d . . .
H20B H 1.0317 0.3064 0.0277 0.054 Uiso 1 1 calc R . .
C21B C 1.0844(3) 0.2020(4) 0.0522(4) 0.0555(16) Uani 1 1 d . . .
H21B H 1.1311 0.2249 0.0511 0.067 Uiso 1 1 calc R . .
C22B C 1.0751(3) 0.1198(4) 0.0681(4) 0.0589(17) Uani 1 1 d . . .
H22B H 1.1154 0.0861 0.0772 0.071 Uiso 1 1 calc R . .
C23B C 1.0072(3) 0.0877(4) 0.0707(4) 0.0564(16) Uani 1 1 d . . .
H23B H 1.0009 0.0323 0.0842 0.068 Uiso 1 1 calc R . .
C24B C 0.9474(3) 0.1357(3) 0.0538(3) 0.0415(12) Uani 1 1 d . . .
H24B H 0.9006 0.1122 0.0531 0.050 Uiso 1 1 calc R . .
C25B C 0.9010(2) 0.3729(3) 0.0960(3) 0.0291(10) Uani 1 1 d . . .
C26B C 0.9441(3) 0.4390(3) 0.0793(4) 0.0416(13) Uani 1 1 d . . .
H26B H 0.9600 0.4402 0.0235 0.050 Uiso 1 1 calc R . .
C27B C 0.9636(3) 0.5034(3) 0.1448(4) 0.0497(14) Uani 1 1 d . . .
H27B H 0.9938 0.5478 0.1337 0.060 Uiso 1 1 calc R . .
C28B C 0.9399(3) 0.5036(3) 0.2244(4) 0.0507(15) Uani 1 1 d . . .
H28B H 0.9530 0.5485 0.2679 0.061 Uiso 1 1 calc R . .
C29B C 0.8966(3) 0.4384(3) 0.2425(3) 0.0463(13) Uani 1 1 d . . .
H29B H 0.8804 0.4384 0.2983 0.056 Uiso 1 1 calc R . .
C30B C 0.8774(2) 0.3733(3) 0.1780(3) 0.0339(11) Uani 1 1 d . . .
H30B H 0.8479 0.3287 0.1900 0.041 Uiso 1 1 calc R . .
C31B C 0.5972(2) 0.1280(3) 0.0827(3) 0.0283(10) Uani 1 1 d . . .
C32B C 0.5872(3) 0.0668(3) 0.1384(3) 0.0362(11) Uani 1 1 d . . .
H32B H 0.6051 0.0133 0.1261 0.043 Uiso 1 1 calc R . .
C33B C 0.5517(3) 0.0831(4) 0.2109(4) 0.0488(14) Uani 1 1 d . . .
H33B H 0.5453 0.0406 0.2477 0.059 Uiso 1 1 calc R . .
C34B C 0.5256(3) 0.1594(4) 0.2302(4) 0.0501(15) Uani 1 1 d . . .
H34B H 0.5018 0.1705 0.2806 0.060 Uiso 1 1 calc R . .
C35B C 0.5343(3) 0.2209(3) 0.1749(3) 0.0397(12) Uani 1 1 d . . .
H35B H 0.5159 0.2741 0.1878 0.048 Uiso 1 1 calc R . .
C36B C 0.5694(2) 0.2056(3) 0.1012(3) 0.0321(10) Uani 1 1 d . . .
H36B H 0.5745 0.2478 0.0636 0.039 Uiso 1 1 calc R . .
C37B C 0.5948(2) 0.1164(3) -0.1084(3) 0.0271(9) Uani 1 1 d . . .
C38B C 0.6188(3) 0.0815(3) -0.1854(3) 0.0352(11) Uani 1 1 d . . .
H38B H 0.6614 0.0512 -0.1816 0.042 Uiso 1 1 calc R . .
C39B C 0.5814(3) 0.0904(3) -0.2676(3) 0.0431(13) Uani 1 1 d . . .
H39B H 0.5987 0.0663 -0.3191 0.052 Uiso 1 1 calc R . .
C40B C 0.5194(3) 0.1341(3) -0.2740(3) 0.0447(13) Uani 1 1 d . . .
H40B H 0.4943 0.1411 -0.3299 0.054 Uiso 1 1 calc R . .
C41B C 0.4942(3) 0.1677(3) -0.1987(4) 0.0457(14) Uani 1 1 d . . .
H41B H 0.4510 0.1969 -0.2032 0.055 Uiso 1 1 calc R . .
C42B C 0.5310(3) 0.1594(3) -0.1158(3) 0.0347(11) Uani 1 1 d . . .
H42B H 0.5129 0.1828 -0.0647 0.042 Uiso 1 1 calc R . .
C43B C 0.6726(2) 0.0026(3) -0.0070(3) 0.0252(9) Uani 1 1 d . . .
C44B C 0.7388(2) -0.0218(3) 0.0321(3) 0.0304(10) Uani 1 1 d . . .
H44B H 0.7760 0.0184 0.0532 0.036 Uiso 1 1 calc R . .
C45B C 0.7499(3) -0.1051(3) 0.0401(4) 0.0432(13) Uani 1 1 d . . .
H45B H 0.7946 -0.1216 0.0672 0.052 Uiso 1 1 calc R . .
C46B C 0.6957(3) -0.1648(3) 0.0084(4) 0.0451(13) Uani 1 1 d . . .
H46B H 0.7036 -0.2216 0.0142 0.054 Uiso 1 1 calc R . .
C47B C 0.6314(3) -0.1410(3) -0.0310(4) 0.0406(12) Uani 1 1 d . . .
H47B H 0.5948 -0.1816 -0.0531 0.049 Uiso 1 1 calc R . .
C48B C 0.6191(3) -0.0583(3) -0.0390(3) 0.0358(11) Uani 1 1 d . . .
H48B H 0.5741 -0.0425 -0.0663 0.043 Uiso 1 1 calc R . .
O1W O 0.9991(4) 0.4436(8) 0.5526(6) 0.268(8) 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'
F F 0.0171 0.0103 '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'
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
F4 P5 F5 96.5(3) . . ?
F4 P5 F6 89.6(3) . . ?
F5 P5 F6 173.1(3) . . ?
F4 P5 F2 90.8(3) . . ?
F5 P5 F2 87.9(3) . . ?
F6 P5 F2 88.8(3) . . ?
F4 P5 F1 93.3(3) . . ?
F5 P5 F1 90.9(2) . . ?
F6 P5 F1 92.0(3) . . ?
F2 P5 F1 175.9(3) . . ?
F4 P5 F3 177.3(3) . . ?
F5 P5 F3 86.2(2) . . ?
F6 P5 F3 87.7(3) . . ?
F2 P5 F3 89.5(3) . . ?
F1 P5 F3 86.5(2) . . ?
F62 P6 F42 90.7(4) . . ?
F62 P6 F32 90.9(4) . . ?
F42 P6 F32 90.8(4) . . ?
F62 P6 F12 91.5(4) . . ?
F42 P6 F12 176.9(4) . . ?
F32 P6 F12 86.8(4) . . ?
F62 P6 F52 91.6(4) . . ?
F42 P6 F52 92.6(3) . . ?
F32 P6 F52 175.7(4) . . ?
F12 P6 F52 89.7(4) . . ?
F62 P6 F22 179.0(4) . . ?
F42 P6 F22 89.6(4) . . ?
F32 P6 F22 88.1(4) . . ?
F12 P6 F22 88.3(3) . . ?
F52 P6 F22 89.4(4) . . ?
F32' P6' F62' 80.9(7) . . ?
F32' P6' F52' 92.2(6) . . ?
F62' P6' F52' 75.3(7) . . ?
F32' P6' F22' 90.8(5) . . ?
F62' P6' F22' 166.4(9) . . ?
F52' P6' F22' 94.4(6) . . ?
F32' P6' F12' 91.8(5) . . ?
F62' P6' F12' 98.4(7) . . ?
F52' P6' F12' 171.9(6) . . ?
F22' P6' F12' 92.5(5) . . ?
F32' P6' F42' 178.9(6) . . ?
F62' P6' F42' 100.1(7) . . ?
F52' P6' F42' 88.6(5) . . ?
F22' P6' F42' 88.4(4) . . ?
F12' P6' F42' 87.6(4) . . ?
O1A Re1A O2A 98.41(13) . . ?
O1A Re1A N2A 171.82(14) . . ?
O2A Re1A N2A 89.33(15) . . ?
O1A Re1A N1A 89.66(15) . . ?
O2A Re1A N1A 171.34(15) . . ?
N2A Re1A N1A 82.77(16) . . ?
O1A Re1A P1A 86.63(9) . . ?
O2A Re1A P1A 91.43(9) . . ?
N2A Re1A P1A 90.56(11) . . ?
N1A Re1A P1A 92.18(11) . . ?
O1A Re1A P2A 88.60(9) . . ?
O2A Re1A P2A 86.59(9) . . ?
N2A Re1A P2A 94.53(11) . . ?
N1A Re1A P2A 90.50(11) . . ?
P1A Re1A P2A 174.51(4) . . ?
C13A P1A C19A 103.8(2) . . ?
C13A P1A C25A 107.0(2) . . ?
C19A P1A C25A 101.6(2) . . ?
C13A P1A Re1A 111.24(15) . . ?
C19A P1A Re1A 115.04(15) . . ?
C25A P1A Re1A 116.86(15) . . ?
C37A P2A C43A 102.2(2) . . ?
C37A P2A C31A 106.4(2) . . ?
C43A P2A C31A 102.5(2) . . ?
C37A P2A Re1A 113.78(15) . . ?
C43A P2A Re1A 115.02(15) . . ?
C31A P2A Re1A 115.42(16) . . ?
C8A O1A Re1A 126.9(3) . . ?
C1A O2A Re1A 126.4(3) . . ?
C6A N1A C5A 121.0(4) . . ?
C6A N1A Re1A 126.9(3) . . ?
C5A N1A Re1A 111.8(3) . . ?
C3A N2A C4A 120.6(4) . . ?
C3A N2A Re1A 127.6(3) . . ?
C4A N2A Re1A 111.6(3) . . ?
O2A C1A C2A 124.2(5) . . ?
O2A C1A C9A 114.1(5) . . ?
C2A C1A C9A 121.7(5) . . ?
C1A C2A C3A 128.5(5) . . ?
N2A C3A C2A 121.6(5) . . ?
N2A C3A C10A 120.8(5) . . ?
C2A C3A C10A 117.5(5) . . ?
N2A C4A C5A 109.5(4) . . ?
N1A C5A C4A 109.7(4) . . ?
N1A C6A C7A 122.9(5) . . ?
N1A C6A C11A 120.2(5) . . ?
C7A C6A C11A 116.9(5) . . ?
C8A C7A C6A 127.5(5) . . ?
O1A C8A C7A 124.9(5) . . ?
O1A C8A C12A 113.2(5) . . ?
C7A C8A C12A 121.9(5) . . ?
C18A C13A C14A 118.7(4) . . ?
C18A C13A P1A 121.6(4) . . ?
C14A C13A P1A 119.2(4) . . ?
C15A C14A C13A 120.3(5) . . ?
C16A C15A C14A 120.3(5) . . ?
C15A C16A C17A 120.0(5) . . ?
C18A C17A C16A 119.9(5) . . ?
C17A C18A C13A 120.8(5) . . ?
C20A C19A C24A 118.0(4) . . ?
C20A C19A P1A 120.4(4) . . ?
C24A C19A P1A 121.6(4) . . ?
C19A C20A C21A 121.1(5) . . ?
C22A C21A C20A 119.0(5) . . ?
C21A C22A C23A 120.1(5) . . ?
C24A C23A C22A 121.2(5) . . ?
C23A C24A C19A 120.6(4) . . ?
C30A C25A C26A 119.2(5) . . ?
C30A C25A P1A 116.0(4) . . ?
C26A C25A P1A 124.8(4) . . ?
C27A C26A C25A 119.6(5) . . ?
C28A C27A C26A 120.8(5) . . ?
C27A C28A C29A 120.3(5) . . ?
C30A C29A C28A 119.7(5) . . ?
C25A C30A C29A 120.4(5) . . ?
C32A C31A C36A 119.3(5) . . ?
C32A C31A P2A 123.0(4) . . ?
C36A C31A P2A 117.7(4) . . ?
C33A C32A C31A 120.5(6) . . ?
C32A C33A C34A 120.9(6) . . ?
C35A C34A C33A 119.6(6) . . ?
C34A C35A C36A 120.6(6) . . ?
C35A C36A C31A 119.1(6) . . ?
C42A C37A C38A 118.7(5) . . ?
C42A C37A P2A 124.6(4) . . ?
C38A C37A P2A 116.7(4) . . ?
C39A C38A C37A 121.1(6) . . ?
C40A C39A C38A 119.3(7) . . ?
C39A C40A C41A 121.6(6) . . ?
C40A C41A C42A 121.0(6) . . ?
C37A C42A C41A 118.2(6) . . ?
C48A C43A C44A 119.3(4) . . ?
C48A C43A P2A 120.0(4) . . ?
C44A C43A P2A 120.6(4) . . ?
C45A C44A C43A 120.6(5) . . ?
C44A C45A C46A 119.7(5) . . ?
C47A C46A C45A 120.7(5) . . ?
C46A C47A C48A 120.2(5) . . ?
C47A C48A C43A 119.5(5) . . ?
O2B Re1B O1B 98.58(12) . . ?
O2B Re1B N2B 88.64(14) . . ?
O1B Re1B N2B 172.65(13) . . ?
O2B Re1B N1B 171.44(13) . . ?
O1B Re1B N1B 89.60(14) . . ?
N2B Re1B N1B 83.25(15) . . ?
O2B Re1B P2B 87.02(9) . . ?
O1B Re1B P2B 87.56(9) . . ?
N2B Re1B P2B 94.25(10) . . ?
N1B Re1B P2B 90.84(10) . . ?
O2B Re1B P1B 91.64(9) . . ?
O1B Re1B P1B 84.13(9) . . ?
N2B Re1B P1B 94.33(10) . . ?
N1B Re1B P1B 91.70(10) . . ?
P2B Re1B P1B 171.29(4) . . ?
C13B P1B C25B 104.1(2) . . ?
C13B P1B C19B 104.7(2) . . ?
C25B P1B C19B 102.3(2) . . ?
C13B P1B Re1B 110.32(15) . . ?
C25B P1B Re1B 119.90(16) . . ?
C19B P1B Re1B 114.03(15) . . ?
C37B P2B C31B 107.2(2) . . ?
C37B P2B C43B 102.7(2) . . ?
C31B P2B C43B 103.0(2) . . ?
C37B P2B Re1B 113.47(14) . . ?
C31B P2B Re1B 114.92(15) . . ?
C43B P2B Re1B 114.32(14) . . ?
C1B O1B Re1B 126.6(3) . . ?
C8B O2B Re1B 126.7(3) . . ?
C3B N1B C4B 119.7(4) . . ?
C3B N1B Re1B 127.6(3) . . ?
C4B N1B Re1B 112.3(3) . . ?
C6B N2B C5B 120.4(4) . . ?
C6B N2B Re1B 128.3(3) . . ?
C5B N2B Re1B 111.2(3) . . ?
O1B C1B C2B 124.8(4) . . ?
O1B C1B C9B 113.7(4) . . ?
C2B C1B C9B 121.4(5) . . ?
C1B C2B C3B 128.7(4) . . ?
N1B C3B C2B 121.7(4) . . ?
N1B C3B C10B 120.1(5) . . ?
C2B C3B C10B 118.2(5) . . ?
N1B C4B C5B 110.6(4) . . ?
N2B C5B C4B 111.2(4) . . ?
N2B C6B C7B 122.0(4) . . ?
N2B C6B C11B 121.5(4) . . ?
C7B C6B C11B 116.4(4) . . ?
C8B C7B C6B 127.2(5) . . ?
O2B C8B C7B 125.5(4) . . ?
O2B C8B C12B 113.6(4) . . ?
C7B C8B C12B 120.9(4) . . ?
C18B C13B C14B 119.5(5) . . ?
C18B C13B P1B 122.9(4) . . ?
C14B C13B P1B 117.4(4) . . ?
C15B C14B C13B 119.9(5) . . ?
C16B C15B C14B 121.3(6) . . ?
C15B C16B C17B 119.6(5) . . ?
C16B C17B C18B 119.8(5) . . ?
C13B C18B C17B 120.0(5) . . ?
C20B C19B C24B 118.8(4) . . ?
C20B C19B P1B 120.5(4) . . ?
C24B C19B P1B 120.7(4) . . ?
C19B C20B C21B 121.3(5) . . ?
C20B C21B C22B 119.6(6) . . ?
C23B C22B C21B 119.6(5) . . ?
C22B C23B C24B 120.6(6) . . ?
C19B C24B C23B 120.0(5) . . ?
C30B C25B C26B 118.9(4) . . ?
C30B C25B P1B 118.5(3) . . ?
C26B C25B P1B 122.4(4) . . ?
C27B C26B C25B 119.8(5) . . ?
C28B C27B C26B 120.9(5) . . ?
C27B C28B C29B 120.4(5) . . ?
C30B C29B C28B 119.3(5) . . ?
C29B C30B C25B 120.7(4) . . ?
C36B C31B C32B 118.5(4) . . ?
C36B C31B P2B 119.3(4) . . ?
C32B C31B P2B 121.8(4) . . ?
C33B C32B C31B 120.9(5) . . ?
C34B C33B C32B 120.8(5) . . ?
C33B C34B C35B 119.1(5) . . ?
C36B C35B C34B 121.0(5) . . ?
C35B C36B C31B 119.6(4) . . ?
C38B C37B C42B 118.1(4) . . ?
C38B C37B P2B 117.8(4) . . ?
C42B C37B P2B 123.8(4) . . ?
C39B C38B C37B 121.3(5) . . ?
C40B C39B C38B 120.0(5) . . ?
C39B C40B C41B 119.5(5) . . ?
C40B C41B C42B 121.2(5) . . ?
C41B C42B C37B 119.9(5) . . ?
C44B C43B C48B 119.0(4) . . ?
C44B C43B P2B 120.2(3) . . ?
C48B C43B P2B 120.5(3) . . ?
C45B C44B C43B 119.6(4) . . ?
C44B C45B C46B 120.6(5) . . ?
C47B C46B C45B 119.7(5) . . ?
C46B C47B C48B 120.6(5) . . ?
C47B C48B C43B 120.5(5) . . ?
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
P5 F4 1.528(5) . ?
P5 F5 1.561(4) . ?
P5 F6 1.573(4) . ?
P5 F2 1.578(4) . ?
P5 F1 1.588(4) . ?
P5 F3 1.633(4) . ?
P6 F62 1.526(7) . ?
P6 F42 1.536(7) . ?
P6 F32 1.553(6) . ?
P6 F12 1.553(6) . ?
P6 F52 1.578(6) . ?
P6 F22 1.612(7) . ?
P6' F32' 1.419(9) . ?
P6' F62' 1.477(9) . ?
P6' F52' 1.513(8) . ?
P6' F22' 1.561(8) . ?
P6' F12' 1.580(7) . ?
P6' F42' 1.632(7) . ?
Re1A O1A 2.027(3) . ?
Re1A O2A 2.028(3) . ?
Re1A N2A 2.039(4) . ?
Re1A N1A 2.041(4) . ?
Re1A P1A 2.4827(11) . ?
Re1A P2A 2.4868(11) . ?
P1A C13A 1.809(5) . ?
P1A C19A 1.823(5) . ?
P1A C25A 1.824(5) . ?
P2A C37A 1.824(5) . ?
P2A C43A 1.832(4) . ?
P2A C31A 1.839(5) . ?
O1A C8A 1.301(6) . ?
O2A C1A 1.309(6) . ?
N1A C6A 1.326(6) . ?
N1A C5A 1.468(6) . ?
N2A C3A 1.319(6) . ?
N2A C4A 1.480(6) . ?
C1A C2A 1.362(7) . ?
C1A C9A 1.484(7) . ?
C2A C3A 1.428(7) . ?
C3A C10A 1.505(7) . ?
C4A C5A 1.514(7) . ?
C6A C7A 1.426(8) . ?
C6A C11A 1.509(7) . ?
C7A C8A 1.372(7) . ?
C8A C12A 1.499(7) . ?
C13A C18A 1.389(7) . ?
C13A C14A 1.409(6) . ?
C14A C15A 1.397(7) . ?
C15A C16A 1.368(8) . ?
C16A C17A 1.406(8) . ?
C17A C18A 1.387(7) . ?
C19A C20A 1.394(7) . ?
C19A C24A 1.404(6) . ?
C20A C21A 1.417(7) . ?
C21A C22A 1.379(8) . ?
C22A C23A 1.381(7) . ?
C23A C24A 1.373(6) . ?
C25A C30A 1.380(6) . ?
C25A C26A 1.399(7) . ?
C26A C27A 1.395(7) . ?
C27A C28A 1.348(8) . ?
C28A C29A 1.391(8) . ?
C29A C30A 1.389(7) . ?
C31A C32A 1.380(7) . ?
C31A C36A 1.424(7) . ?
C32A C33A 1.379(7) . ?
C33A C34A 1.386(9) . ?
C34A C35A 1.382(9) . ?
C35A C36A 1.393(8) . ?
C37A C42A 1.387(7) . ?
C37A C38A 1.396(7) . ?
C38A C39A 1.384(8) . ?
C39A C40A 1.339(10) . ?
C40A C41A 1.346(10) . ?
C41A C42A 1.412(9) . ?
C43A C48A 1.392(6) . ?
C43A C44A 1.394(6) . ?
C44A C45A 1.374(7) . ?
C45A C46A 1.379(7) . ?
C46A C47A 1.370(7) . ?
C47A C48A 1.392(7) . ?
Re1B O2B 2.025(3) . ?
Re1B O1B 2.037(3) . ?
Re1B N2B 2.044(4) . ?
Re1B N1B 2.045(4) . ?
Re1B P2B 2.4820(11) . ?
Re1B P1B 2.4992(11) . ?
P1B C13B 1.822(5) . ?
P1B C25B 1.833(5) . ?
P1B C19B 1.835(5) . ?
P2B C37B 1.823(4) . ?
P2B C31B 1.825(5) . ?
P2B C43B 1.829(4) . ?
O1B C1B 1.308(5) . ?
O2B C8B 1.311(5) . ?
N1B C3B 1.319(6) . ?
N1B C4B 1.486(6) . ?
N2B C6B 1.323(6) . ?
N2B C5B 1.490(5) . ?
C1B C2B 1.364(7) . ?
C1B C9B 1.492(7) . ?
C2B C3B 1.428(7) . ?
C3B C10B 1.508(6) . ?
C4B C5B 1.503(7) . ?
C6B C7B 1.421(7) . ?
C6B C11B 1.515(6) . ?
C7B C8B 1.365(7) . ?
C8B C12B 1.514(6) . ?
C13B C18B 1.370(7) . ?
C13B C14B 1.397(6) . ?
C14B C15B 1.378(7) . ?
C15B C16B 1.354(9) . ?
C16B C17B 1.393(9) . ?
C17B C18B 1.400(7) . ?
C19B C20B 1.384(7) . ?
C19B C24B 1.391(7) . ?
C20B C21B 1.387(7) . ?
C21B C22B 1.392(8) . ?
C22B C23B 1.376(8) . ?
C23B C24B 1.397(7) . ?
C25B C30B 1.394(7) . ?
C25B C26B 1.394(6) . ?
C26B C27B 1.392(7) . ?
C27B C28B 1.358(8) . ?
C28B C29B 1.392(8) . ?
C29B C30B 1.390(7) . ?
C31B C36B 1.395(6) . ?
C31B C32B 1.401(6) . ?
C32B C33B 1.382(7) . ?
C33B C34B 1.364(7) . ?
C34B C35B 1.396(7) . ?
C35B C36B 1.392(7) . ?
C37B C38B 1.399(6) . ?
C37B C42B 1.400(6) . ?
C38B C39B 1.395(7) . ?
C39B C40B 1.379(8) . ?
C40B C41B 1.381(8) . ?
C41B C42B 1.399(7) . ?
C43B C44B 1.400(6) . ?
C43B C48B 1.405(6) . ?
C44B C45B 1.388(6) . ?
C45B C46B 1.400(7) . ?
C46B C47B 1.368(7) . ?
C47B C48B 1.383(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A Re1A P1A C13A 62.52(19) . . . . ?
O2A Re1A P1A C13A 160.86(19) . . . . ?
N2A Re1A P1A C13A -109.8(2) . . . . ?
N1A Re1A P1A C13A -27.0(2) . . . . ?
O1A Re1A P1A C19A -55.18(19) . . . . ?
O2A Re1A P1A C19A 43.16(19) . . . . ?
N2A Re1A P1A C19A 132.5(2) . . . . ?
N1A Re1A P1A C19A -144.7(2) . . . . ?
O1A Re1A P1A C25A -174.3(2) . . . . ?
O2A Re1A P1A C25A -75.92(19) . . . . ?
N2A Re1A P1A C25A 13.4(2) . . . . ?
N1A Re1A P1A C25A 96.2(2) . . . . ?
O1A Re1A P2A C37A -78.8(2) . . . . ?
O2A Re1A P2A C37A -177.3(2) . . . . ?
N2A Re1A P2A C37A 93.6(2) . . . . ?
N1A Re1A P2A C37A 10.9(2) . . . . ?
O1A Re1A P2A C43A 38.68(19) . . . . ?
O2A Re1A P2A C43A -59.83(19) . . . . ?
N2A Re1A P2A C43A -148.9(2) . . . . ?
N1A Re1A P2A C43A 128.3(2) . . . . ?
O1A Re1A P2A C31A 157.7(2) . . . . ?
O2A Re1A P2A C31A 59.2(2) . . . . ?
N2A Re1A P2A C31A -29.8(2) . . . . ?
N1A Re1A P2A C31A -112.6(2) . . . . ?
O2A Re1A O1A C8A -171.9(4) . . . . ?
N1A Re1A O1A C8A 11.3(4) . . . . ?
P1A Re1A O1A C8A -80.9(4) . . . . ?
P2A Re1A O1A C8A 101.8(4) . . . . ?
O1A Re1A O2A C1A -167.7(3) . . . . ?
N2A Re1A O2A C1A 14.9(3) . . . . ?
P1A Re1A O2A C1A 105.5(3) . . . . ?
P2A Re1A O2A C1A -79.6(3) . . . . ?
O1A Re1A N1A C6A -2.7(4) . . . . ?
N2A Re1A N1A C6A 174.2(4) . . . . ?
P1A Re1A N1A C6A 83.9(4) . . . . ?
P2A Re1A N1A C6A -91.3(4) . . . . ?
O1A Re1A N1A C5A 170.9(3) . . . . ?
N2A Re1A N1A C5A -12.2(3) . . . . ?
P1A Re1A N1A C5A -102.5(3) . . . . ?
P2A Re1A N1A C5A 82.3(3) . . . . ?
O2A Re1A N2A C3A -3.0(4) . . . . ?
N1A Re1A N2A C3A 173.4(4) . . . . ?
P1A Re1A N2A C3A -94.4(4) . . . . ?
P2A Re1A N2A C3A 83.5(4) . . . . ?
O2A Re1A N2A C4A 172.0(3) . . . . ?
N1A Re1A N2A C4A -11.5(3) . . . . ?
P1A Re1A N2A C4A 80.6(3) . . . . ?
P2A Re1A N2A C4A -101.4(3) . . . . ?
Re1A O2A C1A C2A -17.5(6) . . . . ?
Re1A O2A C1A C9A 161.6(3) . . . . ?
O2A C1A C2A C3A 3.8(8) . . . . ?
C9A C1A C2A C3A -175.2(5) . . . . ?
C4A N2A C3A C2A 178.6(4) . . . . ?
Re1A N2A C3A C2A -6.8(7) . . . . ?
C4A N2A C3A C10A -1.2(7) . . . . ?
Re1A N2A C3A C10A 173.4(4) . . . . ?
C1A C2A C3A N2A 9.2(9) . . . . ?
C1A C2A C3A C10A -171.0(5) . . . . ?
C3A N2A C4A C5A -152.4(4) . . . . ?
Re1A N2A C4A C5A 32.2(5) . . . . ?
C6A N1A C5A C4A -153.1(4) . . . . ?
Re1A N1A C5A C4A 32.9(4) . . . . ?
N2A C4A C5A N1A -42.3(5) . . . . ?
C5A N1A C6A C7A -177.6(4) . . . . ?
Re1A N1A C6A C7A -4.5(7) . . . . ?
C5A N1A C6A C11A 1.4(7) . . . . ?
Re1A N1A C6A C11A 174.5(4) . . . . ?
N1A C6A C7A C8A 6.5(9) . . . . ?
C11A C6A C7A C8A -172.5(5) . . . . ?
Re1A O1A C8A C7A -13.0(7) . . . . ?
Re1A O1A C8A C12A 167.9(3) . . . . ?
C6A C7A C8A O1A 2.8(9) . . . . ?
C6A C7A C8A C12A -178.1(5) . . . . ?
C19A P1A C13A C18A 25.4(4) . . . . ?
C25A P1A C13A C18A 132.4(4) . . . . ?
Re1A P1A C13A C18A -98.9(4) . . . . ?
C19A P1A C13A C14A -163.1(4) . . . . ?
C25A P1A C13A C14A -56.2(4) . . . . ?
Re1A P1A C13A C14A 72.6(4) . . . . ?
C18A C13A C14A C15A -3.4(7) . . . . ?
P1A C13A C14A C15A -175.1(4) . . . . ?
C13A C14A C15A C16A 3.1(8) . . . . ?
C14A C15A C16A C17A -1.4(9) . . . . ?
C15A C16A C17A C18A 0.2(9) . . . . ?
C16A C17A C18A C13A -0.6(8) . . . . ?
C14A C13A C18A C17A 2.2(7) . . . . ?
P1A C13A C18A C17A 173.7(4) . . . . ?
C13A P1A C19A C20A 74.5(4) . . . . ?
C25A P1A C19A C20A -36.4(5) . . . . ?
Re1A P1A C19A C20A -163.7(4) . . . . ?
C13A P1A C19A C24A -106.6(4) . . . . ?
C25A P1A C19A C24A 142.5(4) . . . . ?
Re1A P1A C19A C24A 15.2(5) . . . . ?
C24A C19A C20A C21A 1.0(8) . . . . ?
P1A C19A C20A C21A 179.9(4) . . . . ?
C19A C20A C21A C22A -0.7(9) . . . . ?
C20A C21A C22A C23A 1.0(9) . . . . ?
C21A C22A C23A C24A -1.5(9) . . . . ?
C22A C23A C24A C19A 1.8(8) . . . . ?
C20A C19A C24A C23A -1.5(7) . . . . ?
P1A C19A C24A C23A 179.6(4) . . . . ?
C13A P1A C25A C30A -176.2(4) . . . . ?
C19A P1A C25A C30A -67.7(4) . . . . ?
Re1A P1A C25A C30A 58.4(4) . . . . ?
C13A P1A C25A C26A 2.3(5) . . . . ?
C19A P1A C25A C26A 110.8(5) . . . . ?
Re1A P1A C25A C26A -123.1(4) . . . . ?
C30A C25A C26A C27A -0.2(8) . . . . ?
P1A C25A C26A C27A -178.7(5) . . . . ?
C25A C26A C27A C28A -0.9(10) . . . . ?
C26A C27A C28A C29A 1.6(10) . . . . ?
C27A C28A C29A C30A -1.2(9) . . . . ?
C26A C25A C30A C29A 0.6(8) . . . . ?
P1A C25A C30A C29A 179.2(4) . . . . ?
C28A C29A C30A C25A 0.1(9) . . . . ?
C37A P2A C31A C32A 113.3(4) . . . . ?
C43A P2A C31A C32A 6.3(5) . . . . ?
Re1A P2A C31A C32A -119.5(4) . . . . ?
C37A P2A C31A C36A -69.2(4) . . . . ?
C43A P2A C31A C36A -176.2(4) . . . . ?
Re1A P2A C31A C36A 58.0(4) . . . . ?
C36A C31A C32A C33A -0.8(8) . . . . ?
P2A C31A C32A C33A 176.6(4) . . . . ?
C31A C32A C33A C34A 0.0(9) . . . . ?
C32A C33A C34A C35A 0.9(10) . . . . ?
C33A C34A C35A C36A -0.8(10) . . . . ?
C34A C35A C36A C31A 0.0(8) . . . . ?
C32A C31A C36A C35A 0.9(8) . . . . ?
P2A C31A C36A C35A -176.7(4) . . . . ?
C43A P2A C37A C42A 126.1(5) . . . . ?
C31A P2A C37A C42A 19.0(5) . . . . ?
Re1A P2A C37A C42A -109.2(4) . . . . ?
C43A P2A C37A C38A -57.3(4) . . . . ?
C31A P2A C37A C38A -164.5(4) . . . . ?
Re1A P2A C37A C38A 67.3(4) . . . . ?
C42A C37A C38A C39A 0.4(8) . . . . ?
P2A C37A C38A C39A -176.4(5) . . . . ?
C37A C38A C39A C40A -2.8(10) . . . . ?
C38A C39A C40A C41A 2.4(11) . . . . ?
C39A C40A C41A C42A 0.5(12) . . . . ?
C38A C37A C42A C41A 2.4(9) . . . . ?
P2A C37A C42A C41A 178.8(5) . . . . ?
C40A C41A C42A C37A -2.9(11) . . . . ?
C37A P2A C43A C48A -30.7(4) . . . . ?
C31A P2A C43A C48A 79.4(4) . . . . ?
Re1A P2A C43A C48A -154.5(3) . . . . ?
C37A P2A C43A C44A 153.2(4) . . . . ?
C31A P2A C43A C44A -96.7(4) . . . . ?
Re1A P2A C43A C44A 29.4(4) . . . . ?
C48A C43A C44A C45A -2.2(8) . . . . ?
P2A C43A C44A C45A 173.9(4) . . . . ?
C43A C44A C45A C46A 0.6(8) . . . . ?
C44A C45A C46A C47A 2.1(9) . . . . ?
C45A C46A C47A C48A -3.1(9) . . . . ?
C46A C47A C48A C43A 1.4(8) . . . . ?
C44A C43A C48A C47A 1.2(8) . . . . ?
P2A C43A C48A C47A -175.0(4) . . . . ?
O2B Re1B P1B C13B 166.23(19) . . . . ?
O1B Re1B P1B C13B 67.77(19) . . . . ?
N2B Re1B P1B C13B -105.0(2) . . . . ?
N1B Re1B P1B C13B -21.7(2) . . . . ?
O2B Re1B P1B C25B -72.95(19) . . . . ?
O1B Re1B P1B C25B -171.41(19) . . . . ?
N2B Re1B P1B C25B 15.8(2) . . . . ?
N1B Re1B P1B C25B 99.2(2) . . . . ?
O2B Re1B P1B C19B 48.70(19) . . . . ?
O1B Re1B P1B C19B -49.76(19) . . . . ?
N2B Re1B P1B C19B 137.5(2) . . . . ?
N1B Re1B P1B C19B -139.2(2) . . . . ?
O2B Re1B P2B C37B -175.63(19) . . . . ?
O1B Re1B P2B C37B -76.90(19) . . . . ?
N2B Re1B P2B C37B 96.0(2) . . . . ?
N1B Re1B P2B C37B 12.7(2) . . . . ?
O2B Re1B P2B C31B 60.52(18) . . . . ?
O1B Re1B P2B C31B 159.25(18) . . . . ?
N2B Re1B P2B C31B -27.89(19) . . . . ?
N1B Re1B P2B C31B -111.18(19) . . . . ?
O2B Re1B P2B C43B -58.25(18) . . . . ?
O1B Re1B P2B C43B 40.48(18) . . . . ?
N2B Re1B P2B C43B -146.67(19) . . . . ?
N1B Re1B P2B C43B 130.04(19) . . . . ?
O2B Re1B O1B C1B -175.5(3) . . . . ?
N1B Re1B O1B C1B 7.0(3) . . . . ?
P2B Re1B O1B C1B 97.8(3) . . . . ?
P1B Re1B O1B C1B -84.8(3) . . . . ?
O1B Re1B O2B C8B -167.9(3) . . . . ?
N2B Re1B O2B C8B 13.5(3) . . . . ?
P2B Re1B O2B C8B -80.8(3) . . . . ?
P1B Re1B O2B C8B 107.8(3) . . . . ?
O1B Re1B N1B C3B 1.1(4) . . . . ?
N2B Re1B N1B C3B 179.4(4) . . . . ?
P2B Re1B N1B C3B -86.5(4) . . . . ?
P1B Re1B N1B C3B 85.2(4) . . . . ?
O1B Re1B N1B C4B 174.1(3) . . . . ?
N2B Re1B N1B C4B -7.6(3) . . . . ?
P2B Re1B N1B C4B 86.5(3) . . . . ?
P1B Re1B N1B C4B -101.8(3) . . . . ?
O2B Re1B N2B C6B -6.2(4) . . . . ?
N1B Re1B N2B C6B 171.1(4) . . . . ?
P2B Re1B N2B C6B 80.8(4) . . . . ?
P1B Re1B N2B C6B -97.7(4) . . . . ?
O2B Re1B N2B C5B 169.8(3) . . . . ?
N1B Re1B N2B C5B -13.0(3) . . . . ?
P2B Re1B N2B C5B -103.3(3) . . . . ?
P1B Re1B N2B C5B 78.2(3) . . . . ?
Re1B O1B C1B C2B -9.5(6) . . . . ?
Re1B O1B C1B C9B 170.7(3) . . . . ?
O1B C1B C2B C3B 2.3(8) . . . . ?
C9B C1B C2B C3B -177.9(5) . . . . ?
C4B N1B C3B C2B -179.5(4) . . . . ?
Re1B N1B C3B C2B -6.9(6) . . . . ?
C4B N1B C3B C10B 0.3(6) . . . . ?
Re1B N1B C3B C10B 172.8(3) . . . . ?
C1B C2B C3B N1B 6.5(8) . . . . ?
C1B C2B C3B C10B -173.3(5) . . . . ?
C3B N1B C4B C5B -159.8(4) . . . . ?
Re1B N1B C4B C5B 26.5(5) . . . . ?
C6B N2B C5B C4B -152.6(4) . . . . ?
Re1B N2B C5B C4B 31.1(5) . . . . ?
N1B C4B C5B N2B -37.5(5) . . . . ?
C5B N2B C6B C7B -177.9(4) . . . . ?
Re1B N2B C6B C7B -2.3(6) . . . . ?
C5B N2B C6B C11B 0.5(7) . . . . ?
Re1B N2B C6B C11B 176.1(4) . . . . ?
N2B C6B C7B C8B 8.1(8) . . . . ?
C11B C6B C7B C8B -170.4(5) . . . . ?
Re1B O2B C8B C7B -12.9(6) . . . . ?
Re1B O2B C8B C12B 167.7(3) . . . . ?
C6B C7B C8B O2B -0.1(8) . . . . ?
C6B C7B C8B C12B 179.3(5) . . . . ?
C25B P1B C13B C18B 132.8(4) . . . . ?
C19B P1B C13B C18B 25.8(4) . . . . ?
Re1B P1B C13B C18B -97.4(4) . . . . ?
C25B P1B C13B C14B -53.0(4) . . . . ?
C19B P1B C13B C14B -160.0(4) . . . . ?
Re1B P1B C13B C14B 76.9(4) . . . . ?
C18B C13B C14B C15B 1.4(7) . . . . ?
P1B C13B C14B C15B -173.1(4) . . . . ?
C13B C14B C15B C16B 0.0(8) . . . . ?
C14B C15B C16B C17B -0.7(8) . . . . ?
C15B C16B C17B C18B 0.1(8) . . . . ?
C14B C13B C18B C17B -2.0(7) . . . . ?
P1B C13B C18B C17B 172.2(4) . . . . ?
C16B C17B C18B C13B 1.3(7) . . . . ?
C13B P1B C19B C20B 55.2(5) . . . . ?
C25B P1B C19B C20B -53.2(5) . . . . ?
Re1B P1B C19B C20B 175.9(4) . . . . ?
C13B P1B C19B C24B -124.1(4) . . . . ?
C25B P1B C19B C24B 127.6(4) . . . . ?
Re1B P1B C19B C24B -3.4(5) . . . . ?
C24B C19B C20B C21B 0.7(8) . . . . ?
P1B C19B C20B C21B -178.6(5) . . . . ?
C19B C20B C21B C22B -0.8(9) . . . . ?
C20B C21B C22B C23B -0.9(10) . . . . ?
C21B C22B C23B C24B 2.7(10) . . . . ?
C20B C19B C24B C23B 1.2(8) . . . . ?
P1B C19B C24B C23B -179.6(4) . . . . ?
C22B C23B C24B C19B -2.9(9) . . . . ?
C13B P1B C25B C30B 159.3(4) . . . . ?
C19B P1B C25B C30B -91.9(4) . . . . ?
Re1B P1B C25B C30B 35.4(4) . . . . ?
C13B P1B C25B C26B -24.4(5) . . . . ?
C19B P1B C25B C26B 84.4(5) . . . . ?
Re1B P1B C25B C26B -148.3(4) . . . . ?
C30B C25B C26B C27B 1.0(8) . . . . ?
P1B C25B C26B C27B -175.3(4) . . . . ?
C25B C26B C27B C28B -1.5(9) . . . . ?
C26B C27B C28B C29B 1.2(10) . . . . ?
C27B C28B C29B C30B -0.4(9) . . . . ?
C28B C29B C30B C25B 0.0(8) . . . . ?
C26B C25B C30B C29B -0.3(7) . . . . ?
P1B C25B C30B C29B 176.2(4) . . . . ?
C37B P2B C31B C36B -69.8(4) . . . . ?
C43B P2B C31B C36B -177.7(4) . . . . ?
Re1B P2B C31B C36B 57.3(4) . . . . ?
C37B P2B C31B C32B 116.7(4) . . . . ?
C43B P2B C31B C32B 8.7(4) . . . . ?
Re1B P2B C31B C32B -116.2(4) . . . . ?
C36B C31B C32B C33B -1.1(7) . . . . ?
P2B C31B C32B C33B 172.5(4) . . . . ?
C31B C32B C33B C34B -0.2(9) . . . . ?
C32B C33B C34B C35B 1.0(9) . . . . ?
C33B C34B C35B C36B -0.5(9) . . . . ?
C34B C35B C36B C31B -0.8(8) . . . . ?
C32B C31B C36B C35B 1.6(7) . . . . ?
P2B C31B C36B C35B -172.2(4) . . . . ?
C31B P2B C37B C38B -160.6(3) . . . . ?
C43B P2B C37B C38B -52.5(4) . . . . ?
Re1B P2B C37B C38B 71.5(4) . . . . ?
C31B P2B C37B C42B 26.0(4) . . . . ?
C43B P2B C37B C42B 134.0(4) . . . . ?
Re1B P2B C37B C42B -102.0(4) . . . . ?
C42B C37B C38B C39B 1.3(7) . . . . ?
P2B C37B C38B C39B -172.5(4) . . . . ?
C37B C38B C39B C40B -0.1(7) . . . . ?
C38B C39B C40B C41B -1.1(8) . . . . ?
C39B C40B C41B C42B 1.1(8) . . . . ?
C40B C41B C42B C37B 0.1(8) . . . . ?
C38B C37B C42B C41B -1.3(7) . . . . ?
P2B C37B C42B C41B 172.2(4) . . . . ?
C37B P2B C43B C44B 147.8(4) . . . . ?
C31B P2B C43B C44B -100.9(4) . . . . ?
Re1B P2B C43B C44B 24.4(4) . . . . ?
C37B P2B C43B C48B -39.0(4) . . . . ?
C31B P2B C43B C48B 72.3(4) . . . . ?
Re1B P2B C43B C48B -162.4(3) . . . . ?
C48B C43B C44B C45B -1.1(7) . . . . ?
P2B C43B C44B C45B 172.2(4) . . . . ?
C43B C44B C45B C46B 0.7(8) . . . . ?
C44B C45B C46B C47B 0.2(8) . . . . ?
C45B C46B C47B C48B -0.7(8) . . . . ?
C46B C47B C48B C43B 0.3(8) . . . . ?
C44B C43B C48B C47B 0.7(7) . . . . ?
P2B C43B C48B C47B -172.6(4) . . . . ?
