#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308998.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_4308998
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            'C18 H33 F7.5 N2 O3 P2.25 Re'
_chemical_formula_weight         723.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.7730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   39.8194(15)
_cell_length_b                   13.6187(5)
_cell_length_c                   20.1777(8)
_cell_measurement_reflns_used    8561
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.2
_cell_volume                     10419.9(7)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31795
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    4.879
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.31
_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            green-brown
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5684
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.874
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         11497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0505P)²+8.0192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                7086
_reflns_number_total             11497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048670jsi20041005_112717_4.cif
_cod_data_source_block           (3)
_cod_original_formula_sum        'C18 H33 F7.50 N2 O3 P2.25 Re'
_cod_database_code               4308998
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.0000 0.1332(2) 0.2500 0.0407(7) Uani 1 2 d S . .
P2 P 0.05506(16) 0.3484(4) 0.6852(3) 0.1401(18) Uani 1 1 d . . .
P3 P 0.21195(6) 0.20196(15) 0.81458(11) 0.0416(5) Uani 1 1 d . . .
F1 F -0.04126(13) 0.1331(4) 0.2365(3) 0.0750(17) Uani 1 1 d . . .
F2 F -0.00647(13) 0.1339(4) 0.1677(2) 0.0592(14) Uani 1 1 d . . .
F3 F 0.0000 0.2479(5) 0.2500 0.066(2) Uani 1 2 d S . .
F4 F 0.0000 0.0170(6) 0.2500 0.087(3) Uiso 1 2 d S . .
F5 F 0.0584(3) 0.3211(11) 0.6093(6) 0.230(6) Uani 1 1 d . . .
F6 F 0.0142(3) 0.3897(10) 0.6549(8) 0.283(9) Uani 1 1 d . . .
F7 F 0.0453(3) 0.3759(7) 0.7607(5) 0.190(5) Uani 1 1 d . . .
F8 F 0.0921(4) 0.2957(12) 0.7226(7) 0.264(7) Uani 1 1 d . . .
F9 F 0.0734(5) 0.4524(9) 0.6858(7) 0.298(9) Uani 1 1 d . . .
F10 F 0.0323(4) 0.2452(9) 0.6918(8) 0.291(9) Uani 1 1 d . . .
F11 F 0.21252(14) 0.3192(3) 0.8157(3) 0.0609(15) Uani 1 1 d . . .
F12 F 0.21560(19) 0.2018(4) 0.8948(3) 0.085(2) Uani 1 1 d . . .
F13 F 0.21134(15) 0.0849(3) 0.8144(3) 0.0651(15) Uani 1 1 d . . .
F14 F 0.20917(14) 0.2019(3) 0.7339(2) 0.0588(14) Uani 1 1 d . . .
F15 F 0.25381(14) 0.1988(4) 0.8328(3) 0.0702(17) Uani 1 1 d . . .
F16 F 0.17013(14) 0.2028(4) 0.7936(3) 0.0751(17) Uani 1 1 d . . .
Re1A Re 0.170763(7) 0.28718(2) 0.491273(13) 0.02266(8) Uani 1 1 d . . .
P1A P 0.16662(5) 0.21380(14) 0.37623(9) 0.0277(4) Uani 1 1 d . . .
O1A O 0.19829(12) 0.3965(3) 0.4641(2) 0.0281(11) Uani 1 1 d . . .
O2A O 0.12888(12) 0.3722(3) 0.4325(2) 0.0266(11) Uani 1 1 d . . .
O3A O 0.20213(12) 0.2006(3) 0.5219(2) 0.0310(11) Uani 1 1 d . . .
N1A N 0.17128(14) 0.3617(4) 0.5810(3) 0.0244(13) Uani 1 1 d . . .
N2A N 0.13047(15) 0.2207(4) 0.5161(3) 0.0279(13) Uani 1 1 d . . .
C1A C 0.21549(17) 0.4651(5) 0.5066(4) 0.0261(16) Uani 1 1 d . . .
C2A C 0.21345(18) 0.4846(5) 0.5709(4) 0.0287(16) Uani 1 1 d . . .
H2A H 0.2287 0.5347 0.5960 0.034 Uiso 1 1 calc R . .
C3A C 0.19125(18) 0.4394(5) 0.6061(4) 0.0264(16) Uani 1 1 d . . .
C4A C 0.14815(19) 0.3202(5) 0.6187(4) 0.0293(17) Uani 1 1 d . . .
H4A1 H 0.1263 0.3597 0.6096 0.035 Uiso 1 1 calc R . .
H4A2 H 0.1603 0.3203 0.6695 0.035 Uiso 1 1 calc R . .
C5A C 0.1394(2) 0.2160(5) 0.5927(4) 0.0340(17) Uani 1 1 d . . .
H5A1 H 0.1599 0.1723 0.6124 0.041 Uiso 1 1 calc R . .
H5A2 H 0.1192 0.1907 0.6064 0.041 Uiso 1 1 calc R . .
C6A C 0.09792(19) 0.2041(5) 0.4756(4) 0.0304(17) Uani 1 1 d . . .
C7A C 0.0846(2) 0.2498(5) 0.4111(4) 0.0322(17) Uani 1 1 d . . .
H7A H 0.0661 0.2191 0.3759 0.039 Uiso 1 1 calc R . .
C8A C 0.09776(19) 0.3393(5) 0.3971(4) 0.0310(17) Uani 1 1 d . . .
C9A C 0.2387(2) 0.5245(5) 0.4762(4) 0.0388(19) Uani 1 1 d . . .
H9A1 H 0.2572 0.4823 0.4686 0.058 Uiso 1 1 calc R . .
H9A2 H 0.2497 0.5776 0.5083 0.058 Uiso 1 1 calc R . .
H9A3 H 0.2246 0.5526 0.4317 0.058 Uiso 1 1 calc R . .
C10A C 0.1904(2) 0.4848(6) 0.6739(4) 0.043(2) Uani 1 1 d . . .
H10A H 0.1660 0.5027 0.6705 0.064 Uiso 1 1 calc R . .
H10B H 0.2052 0.5438 0.6834 0.064 Uiso 1 1 calc R . .
H10C H 0.1993 0.4374 0.7118 0.064 Uiso 1 1 calc R . .
C11A C 0.0737(2) 0.1385(6) 0.5001(4) 0.042(2) Uani 1 1 d . . .
H11A H 0.0871 0.0827 0.5257 0.064 Uiso 1 1 calc R . .
H11B H 0.0548 0.1144 0.4598 0.064 Uiso 1 1 calc R . .
H11C H 0.0634 0.1757 0.5307 0.064 Uiso 1 1 calc R . .
C12A C 0.0752(2) 0.4067(6) 0.3422(4) 0.041(2) Uani 1 1 d . . .
H12A H 0.0656 0.4589 0.3645 0.062 Uiso 1 1 calc R . .
H12B H 0.0558 0.3692 0.3107 0.062 Uiso 1 1 calc R . .
H12C H 0.0896 0.4359 0.3155 0.062 Uiso 1 1 calc R . .
C13A C 0.1432(2) 0.2814(5) 0.2977(4) 0.0380(19) Uani 1 1 d . . .
H13A H 0.1453 0.2448 0.2568 0.046 Uiso 1 1 calc R . .
H13B H 0.1179 0.2839 0.2942 0.046 Uiso 1 1 calc R . .
C14A C 0.1564(2) 0.3867(5) 0.2946(4) 0.044(2) Uani 1 1 d . . .
H14A H 0.1554 0.4231 0.3358 0.066 Uiso 1 1 calc R . .
H14B H 0.1415 0.4193 0.2526 0.066 Uiso 1 1 calc R . .
H14C H 0.1808 0.3850 0.2934 0.066 Uiso 1 1 calc R . .
C15A C 0.2120(2) 0.2052(6) 0.3745(4) 0.0384(19) Uani 1 1 d . . .
H15A H 0.2232 0.2704 0.3869 0.046 Uiso 1 1 calc R . .
H15B H 0.2247 0.1587 0.4113 0.046 Uiso 1 1 calc R . .
C16A C 0.2176(2) 0.1729(6) 0.3065(4) 0.047(2) Uani 1 1 d . . .
H16A H 0.2084 0.1062 0.2951 0.070 Uiso 1 1 calc R . .
H16B H 0.2429 0.1737 0.3115 0.070 Uiso 1 1 calc R . .
H16C H 0.2052 0.2179 0.2692 0.070 Uiso 1 1 calc R . .
C17A C 0.1470(2) 0.0917(5) 0.3563(4) 0.0358(19) Uani 1 1 d . . .
H17A H 0.1211 0.0979 0.3451 0.043 Uiso 1 1 calc R . .
H17B H 0.1520 0.0667 0.3142 0.043 Uiso 1 1 calc R . .
C18A C 0.1600(2) 0.0166(5) 0.4144(4) 0.047(2) Uani 1 1 d . . .
H18A H 0.1848 0.0013 0.4206 0.070 Uiso 1 1 calc R . .
H18B H 0.1459 -0.0435 0.4021 0.070 Uiso 1 1 calc R . .
H18C H 0.1576 0.0434 0.4577 0.070 Uiso 1 1 calc R . .
Re1B Re 0.382881(7) 0.71184(2) 0.432372(14) 0.02511(8) Uani 1 1 d . . .
P1B P 0.44197(5) 0.79053(14) 0.46828(11) 0.0316(4) Uani 1 1 d . . .
O1B O 0.40369(13) 0.6058(3) 0.3861(3) 0.0331(12) Uani 1 1 d . . .
O2B O 0.40485(12) 0.6237(3) 0.5189(2) 0.0312(12) Uani 1 1 d . . .
O3B O 0.37330(13) 0.8007(3) 0.3712(2) 0.0337(12) Uani 1 1 d . . .
N1B N 0.33597(14) 0.6359(4) 0.4086(3) 0.0264(13) Uani 1 1 d . . .
N2B N 0.36081(15) 0.7743(4) 0.5001(3) 0.0276(13) Uani 1 1 d . . .
C1B C 0.38572(19) 0.5383(5) 0.3442(4) 0.0275(16) Uani 1 1 d . . .
C2B C 0.35067(19) 0.5191(5) 0.3325(4) 0.0296(17) Uani 1 1 d . . .
H2B H 0.3408 0.4709 0.2980 0.036 Uiso 1 1 calc R . .
C3B C 0.32710(18) 0.5612(5) 0.3648(4) 0.0283(16) Uani 1 1 d . . .
C4B C 0.31064(19) 0.6755(5) 0.4434(4) 0.0318(17) Uani 1 1 d . . .
H4B1 H 0.3107 0.6338 0.4836 0.038 Uiso 1 1 calc R . .
H4B2 H 0.2864 0.6764 0.4104 0.038 Uiso 1 1 calc R . .
C5B C 0.32240(18) 0.7792(5) 0.4676(4) 0.0311(17) Uani 1 1 d . . .
H5B1 H 0.3164 0.8250 0.4277 0.037 Uiso 1 1 calc R . .
H5B2 H 0.3107 0.8020 0.5017 0.037 Uiso 1 1 calc R . .
C6B C 0.3752(2) 0.7921(5) 0.5679(4) 0.0308(16) Uani 1 1 d . . .
C7B C 0.4057(2) 0.7426(6) 0.6048(4) 0.0362(19) Uani 1 1 d . . .
H7B H 0.4202 0.7709 0.6469 0.043 Uiso 1 1 calc R . .
C8B C 0.4161(2) 0.6535(6) 0.5832(4) 0.0382(19) Uani 1 1 d . . .
C9B C 0.4074(2) 0.4807(5) 0.3093(4) 0.0394(19) Uani 1 1 d . . .
H9B1 H 0.4159 0.5242 0.2790 0.059 Uiso 1 1 calc R . .
H9B2 H 0.3931 0.4282 0.2813 0.059 Uiso 1 1 calc R . .
H9B3 H 0.4277 0.4519 0.3446 0.059 Uiso 1 1 calc R . .
C10B C 0.2908(2) 0.5163(5) 0.3480(4) 0.0383(19) Uani 1 1 d . . .
H10D H 0.2882 0.4845 0.3897 0.057 Uiso 1 1 calc R . .
H10E H 0.2878 0.4675 0.3110 0.057 Uiso 1 1 calc R . .
H10F H 0.2730 0.5678 0.3325 0.057 Uiso 1 1 calc R . .
C11B C 0.3576(2) 0.8594(5) 0.6060(4) 0.0397(19) Uani 1 1 d . . .
H11D H 0.3478 0.9162 0.5767 0.060 Uiso 1 1 calc R . .
H11E H 0.3750 0.8819 0.6492 0.060 Uiso 1 1 calc R . .
H11F H 0.3386 0.8241 0.6172 0.060 Uiso 1 1 calc R . .
C12B C 0.4396(2) 0.5834(6) 0.6348(4) 0.053(2) Uani 1 1 d . . .
H12D H 0.4292 0.5176 0.6280 0.080 Uiso 1 1 calc R . .
H12E H 0.4421 0.6057 0.6822 0.080 Uiso 1 1 calc R . .
H12F H 0.4629 0.5814 0.6277 0.080 Uiso 1 1 calc R . .
C13B C 0.4533(2) 0.8130(6) 0.3883(4) 0.043(2) Uani 1 1 d . . .
H13C H 0.4526 0.7494 0.3641 0.052 Uiso 1 1 calc R . .
H13D H 0.4349 0.8554 0.3576 0.052 Uiso 1 1 calc R . .
C14B C 0.4895(2) 0.8611(7) 0.3968(5) 0.065(3) Uani 1 1 d . . .
H14D H 0.4908 0.9241 0.4209 0.098 Uiso 1 1 calc R . .
H14E H 0.4923 0.8721 0.3508 0.098 Uiso 1 1 calc R . .
H14F H 0.5083 0.8177 0.4240 0.098 Uiso 1 1 calc R . .
C15B C 0.47897(19) 0.7233(5) 0.5253(4) 0.041(2) Uani 1 1 d . . .
H15C H 0.5009 0.7610 0.5304 0.050 Uiso 1 1 calc R . .
H15D H 0.4758 0.7180 0.5719 0.050 Uiso 1 1 calc R . .
C16B C 0.4833(2) 0.6189(5) 0.4987(5) 0.051(2) Uani 1 1 d . . .
H16D H 0.4618 0.5811 0.4934 0.077 Uiso 1 1 calc R . .
H16E H 0.5033 0.5861 0.5322 0.077 Uiso 1 1 calc R . .
H16F H 0.4878 0.6236 0.4536 0.077 Uiso 1 1 calc R . .
C17B C 0.4457(2) 0.9095(5) 0.5121(4) 0.039(2) Uani 1 1 d . . .
H17C H 0.4439 0.8992 0.5594 0.047 Uiso 1 1 calc R . .
H17D H 0.4693 0.9372 0.5171 0.047 Uiso 1 1 calc R . .
C18B C 0.4178(2) 0.9843(5) 0.4742(4) 0.048(2) Uani 1 1 d . . .
H18D H 0.4175 0.9894 0.4256 0.072 Uiso 1 1 calc R . .
H18E H 0.4235 1.0485 0.4968 0.072 Uiso 1 1 calc R . .
H18F H 0.3946 0.9629 0.4760 0.072 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
F3 P1 F1 90.0(3) . . ?
F3 P1 F1 90.0(3) . 2 ?
F1 P1 F1 179.9(6) . 2 ?
F3 P1 F4 180.000(1) . . ?
F1 P1 F4 90.0(3) . . ?
F1 P1 F4 90.0(3) 2 . ?
F3 P1 F2 89.6(2) . . ?
F1 P1 F2 89.5(3) . . ?
F1 P1 F2 90.5(3) 2 . ?
F4 P1 F2 90.4(2) . . ?
F3 P1 F2 89.6(2) . 2 ?
F1 P1 F2 90.5(3) . 2 ?
F1 P1 F2 89.5(3) 2 2 ?
F4 P1 F2 90.4(2) . 2 ?
F2 P1 F2 179.3(4) . 2 ?
F9 P2 F8 92.3(9) . . ?
F9 P2 F5 92.3(8) . . ?
F8 P2 F5 90.7(8) . . ?
F9 P2 F6 95.6(9) . . ?
F8 P2 F6 170.2(10) . . ?
F5 P2 F6 94.8(8) . . ?
F9 P2 F10 171.8(10) . . ?
F8 P2 F10 91.7(8) . . ?
F5 P2 F10 94.8(8) . . ?
F6 P2 F10 79.8(8) . . ?
F9 P2 F7 91.5(7) . . ?
F8 P2 F7 96.0(7) . . ?
F5 P2 F7 172.1(7) . . ?
F6 P2 F7 78.0(7) . . ?
F10 P2 F7 80.9(8) . . ?
F12 P3 F16 92.0(4) . . ?
F12 P3 F15 90.0(4) . . ?
F16 P3 F15 177.7(3) . . ?
F12 P3 F13 89.9(3) . . ?
F16 P3 F13 89.6(3) . . ?
F15 P3 F13 89.3(3) . . ?
F12 P3 F11 89.4(3) . . ?
F16 P3 F11 90.3(3) . . ?
F15 P3 F11 90.8(3) . . ?
F13 P3 F11 179.3(4) . . ?
F12 P3 F14 178.8(4) . . ?
F16 P3 F14 89.3(3) . . ?
F15 P3 F14 88.7(3) . . ?
F13 P3 F14 90.0(3) . . ?
F11 P3 F14 90.7(3) . . ?
O3A Re1A O1A 102.2(2) . . ?
O3A Re1A N2A 98.6(2) . . ?
O1A Re1A N2A 158.2(2) . . ?
O3A Re1A N1A 102.3(2) . . ?
O1A Re1A N1A 90.84(19) . . ?
N2A Re1A N1A 78.5(2) . . ?
O3A Re1A O2A 166.2(2) . . ?
O1A Re1A O2A 80.92(18) . . ?
N2A Re1A O2A 80.3(2) . . ?
N1A Re1A O2A 91.03(19) . . ?
O3A Re1A P1A 83.81(16) . . ?
O1A Re1A P1A 85.98(13) . . ?
N2A Re1A P1A 102.65(17) . . ?
N1A Re1A P1A 173.62(16) . . ?
O2A Re1A P1A 83.01(13) . . ?
C13A P1A C15A 105.2(4) . . ?
C13A P1A C17A 101.4(4) . . ?
C15A P1A C17A 107.3(4) . . ?
C13A P1A Re1A 118.6(3) . . ?
C15A P1A Re1A 105.1(3) . . ?
C17A P1A Re1A 118.2(2) . . ?
C1A O1A Re1A 124.5(4) . . ?
C8A O2A Re1A 125.7(4) . . ?
C3A N1A C4A 120.3(6) . . ?
C3A N1A Re1A 124.7(4) . . ?
C4A N1A Re1A 115.0(4) . . ?
C6A N2A C5A 121.0(6) . . ?
C6A N2A Re1A 128.4(5) . . ?
C5A N2A Re1A 108.8(4) . . ?
O1A C1A C2A 126.6(6) . . ?
O1A C1A C9A 112.4(6) . . ?
C2A C1A C9A 121.0(6) . . ?
C1A C2A C3A 128.3(7) . . ?
N1A C3A C2A 122.9(6) . . ?
N1A C3A C10A 119.6(6) . . ?
C2A C3A C10A 117.5(6) . . ?
N1A C4A C5A 107.1(6) . . ?
N2A C5A C4A 106.1(5) . . ?
N2A C6A C7A 121.4(7) . . ?
N2A C6A C11A 120.3(7) . . ?
C7A C6A C11A 118.2(7) . . ?
C8A C7A C6A 121.5(7) . . ?
O2A C8A C7A 122.9(7) . . ?
O2A C8A C12A 116.5(6) . . ?
C7A C8A C12A 120.5(7) . . ?
C14A C13A P1A 114.6(6) . . ?
C16A C15A P1A 117.1(6) . . ?
C18A C17A P1A 114.9(5) . . ?
O3B Re1B N2B 98.3(2) . . ?
O3B Re1B O1B 101.9(2) . . ?
N2B Re1B O1B 158.8(2) . . ?
O3B Re1B N1B 101.7(2) . . ?
N2B Re1B N1B 79.6(2) . . ?
O1B Re1B N1B 90.2(2) . . ?
O3B Re1B O2B 166.4(2) . . ?
N2B Re1B O2B 80.4(2) . . ?
O1B Re1B O2B 81.33(19) . . ?
N1B Re1B O2B 91.4(2) . . ?
O3B Re1B P1B 83.48(17) . . ?
N2B Re1B P1B 100.93(17) . . ?
O1B Re1B P1B 87.58(14) . . ?
N1B Re1B P1B 174.70(16) . . ?
O2B Re1B P1B 83.45(14) . . ?
C15B P1B C17B 102.1(4) . . ?
C15B P1B C13B 105.7(4) . . ?
C17B P1B C13B 105.8(4) . . ?
C15B P1B Re1B 118.7(3) . . ?
C17B P1B Re1B 116.9(3) . . ?
C13B P1B Re1B 106.4(3) . . ?
C1B O1B Re1B 125.4(4) . . ?
C8B O2B Re1B 125.8(5) . . ?
C3B N1B C4B 120.7(6) . . ?
C3B N1B Re1B 125.5(5) . . ?
C4B N1B Re1B 113.8(4) . . ?
C6B N2B C5B 120.9(6) . . ?
C6B N2B Re1B 128.9(5) . . ?
C5B N2B Re1B 108.9(4) . . ?
O1B C1B C2B 125.2(6) . . ?
O1B C1B C9B 113.2(6) . . ?
C2B C1B C9B 121.7(7) . . ?
C1B C2B C3B 128.9(7) . . ?
N1B C3B C2B 122.6(7) . . ?
N1B C3B C10B 120.3(6) . . ?
C2B C3B C10B 117.1(6) . . ?
N1B C4B C5B 107.4(6) . . ?
N2B C5B C4B 106.1(5) . . ?
N2B C6B C7B 119.6(7) . . ?
N2B C6B C11B 120.9(7) . . ?
C7B C6B C11B 119.3(7) . . ?
C6B C7B C8B 123.3(7) . . ?
O2B C8B C7B 122.6(7) . . ?
O2B C8B C12B 116.2(7) . . ?
C7B C8B C12B 121.0(7) . . ?
C14B C13B P1B 116.5(6) . . ?
C16B C15B P1B 113.5(6) . . ?
C18B C17B P1B 114.1(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
P1 F3 1.562(8) . ?
P1 F1 1.581(5) . ?
P1 F1 1.581(5) 2 ?
P1 F4 1.582(9) . ?
P1 F2 1.602(5) . ?
P1 F2 1.602(5) 2 ?
P2 F9 1.592(12) . ?
P2 F8 1.606(12) . ?
P2 F5 1.621(11) . ?
P2 F6 1.651(12) . ?
P2 F10 1.700(13) . ?
P2 F7 1.723(11) . ?
P3 F12 1.581(6) . ?
P3 F16 1.588(6) . ?
P3 F15 1.594(6) . ?
P3 F13 1.594(5) . ?
P3 F11 1.597(5) . ?
P3 F14 1.598(5) . ?
Re1A O3A 1.692(5) . ?
Re1A O1A 2.021(4) . ?
Re1A N2A 2.034(6) . ?
Re1A N1A 2.070(5) . ?
Re1A O2A 2.078(4) . ?
Re1A P1A 2.4860(18) . ?
P1A C13A 1.823(7) . ?
P1A C15A 1.823(7) . ?
P1A C17A 1.828(7) . ?
O1A C1A 1.312(8) . ?
O2A C8A 1.306(8) . ?
N1A C3A 1.328(8) . ?
N1A C4A 1.475(8) . ?
N2A C6A 1.324(9) . ?
N2A C5A 1.478(9) . ?
C1A C2A 1.350(9) . ?
C1A C9A 1.496(9) . ?
C2A C3A 1.431(9) . ?
C3A C10A 1.512(9) . ?
C4A C5A 1.516(10) . ?
C6A C7A 1.395(10) . ?
C6A C11A 1.504(9) . ?
C7A C8A 1.389(10) . ?
C8A C12A 1.507(10) . ?
C13A C14A 1.536(10) . ?
C15A C16A 1.520(10) . ?
C17A C18A 1.523(10) . ?
Re1B O3B 1.687(5) . ?
Re1B N2B 2.025(6) . ?
Re1B O1B 2.029(5) . ?
Re1B N1B 2.059(6) . ?
Re1B O2B 2.079(5) . ?
Re1B P1B 2.484(2) . ?
P1B C15B 1.816(8) . ?
P1B C17B 1.830(7) . ?
P1B C13B 1.830(8) . ?
O1B C1B 1.304(8) . ?
O2B C8B 1.301(9) . ?
N1B C3B 1.323(8) . ?
N1B C4B 1.495(8) . ?
N2B C6B 1.333(9) . ?
N2B C5B 1.470(9) . ?
C1B C2B 1.368(9) . ?
C1B C9B 1.494(9) . ?
C2B C3B 1.417(9) . ?
C3B C10B 1.509(9) . ?
C4B C5B 1.521(9) . ?
C6B C7B 1.388(10) . ?
C6B C11B 1.502(9) . ?
C7B C8B 1.394(10) . ?
C8B C12B 1.511(10) . ?
C13B C14B 1.542(11) . ?
C15B C16B 1.547(10) . ?
C17B C18B 1.528(10) . ?
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
O3A Re1A P1A C13A -165.7(3) . . . . ?
O1A Re1A P1A C13A -63.0(3) . . . . ?
N2A Re1A P1A C13A 96.8(3) . . . . ?
O2A Re1A P1A C13A 18.4(3) . . . . ?
O3A Re1A P1A C15A -48.5(3) . . . . ?
O1A Re1A P1A C15A 54.2(3) . . . . ?
N2A Re1A P1A C15A -146.0(3) . . . . ?
O2A Re1A P1A C15A 135.6(3) . . . . ?
O3A Re1A P1A C17A 71.1(3) . . . . ?
O1A Re1A P1A C17A 173.8(3) . . . . ?
N2A Re1A P1A C17A -26.4(3) . . . . ?
O2A Re1A P1A C17A -104.8(3) . . . . ?
O3A Re1A O1A C1A -87.0(5) . . . . ?
N2A Re1A O1A C1A 75.6(8) . . . . ?
N1A Re1A O1A C1A 15.7(5) . . . . ?
O2A Re1A O1A C1A 106.6(5) . . . . ?
P1A Re1A O1A C1A -169.8(5) . . . . ?
O3A Re1A O2A C8A 46.2(11) . . . . ?
O1A Re1A O2A C8A 150.5(5) . . . . ?
N2A Re1A O2A C8A -40.6(5) . . . . ?
N1A Re1A O2A C8A -118.8(5) . . . . ?
P1A Re1A O2A C8A 63.5(5) . . . . ?
O3A Re1A N1A C3A 90.4(5) . . . . ?
O1A Re1A N1A C3A -12.3(5) . . . . ?
N2A Re1A N1A C3A -173.1(6) . . . . ?
O2A Re1A N1A C3A -93.2(5) . . . . ?
O3A Re1A N1A C4A -87.6(5) . . . . ?
O1A Re1A N1A C4A 169.7(5) . . . . ?
N2A Re1A N1A C4A 8.9(4) . . . . ?
O2A Re1A N1A C4A 88.8(5) . . . . ?
O3A Re1A N2A C6A -129.0(6) . . . . ?
O1A Re1A N2A C6A 68.1(9) . . . . ?
N1A Re1A N2A C6A 130.1(6) . . . . ?
O2A Re1A N2A C6A 37.1(6) . . . . ?
P1A Re1A N2A C6A -43.5(6) . . . . ?
O3A Re1A N2A C5A 66.3(5) . . . . ?
O1A Re1A N2A C5A -96.5(7) . . . . ?
N1A Re1A N2A C5A -34.6(4) . . . . ?
O2A Re1A N2A C5A -127.6(4) . . . . ?
P1A Re1A N2A C5A 151.9(4) . . . . ?
Re1A O1A C1A C2A -11.3(10) . . . . ?
Re1A O1A C1A C9A 169.3(4) . . . . ?
O1A C1A C2A C3A -3.4(12) . . . . ?
C9A C1A C2A C3A 176.0(7) . . . . ?
C4A N1A C3A C2A -178.2(6) . . . . ?
Re1A N1A C3A C2A 3.9(9) . . . . ?
C4A N1A C3A C10A 0.5(9) . . . . ?
Re1A N1A C3A C10A -177.4(5) . . . . ?
C1A C2A C3A N1A 7.2(12) . . . . ?
C1A C2A C3A C10A -171.4(7) . . . . ?
C3A N1A C4A C5A -160.4(6) . . . . ?
Re1A N1A C4A C5A 17.7(7) . . . . ?
C6A N2A C5A C4A -112.1(7) . . . . ?
Re1A N2A C5A C4A 53.9(6) . . . . ?
N1A C4A C5A N2A -45.0(7) . . . . ?
C5A N2A C6A C7A 149.4(7) . . . . ?
Re1A N2A C6A C7A -13.6(10) . . . . ?
C5A N2A C6A C11A -27.6(10) . . . . ?
Re1A N2A C6A C11A 169.4(5) . . . . ?
N2A C6A C7A C8A -25.6(11) . . . . ?
C11A C6A C7A C8A 151.4(7) . . . . ?
Re1A O2A C8A C7A 21.5(9) . . . . ?
Re1A O2A C8A C12A -162.4(5) . . . . ?
C6A C7A C8A O2A 21.0(11) . . . . ?
C6A C7A C8A C12A -154.9(7) . . . . ?
C15A P1A C13A C14A -62.6(6) . . . . ?
C17A P1A C13A C14A -174.2(6) . . . . ?
Re1A P1A C13A C14A 54.6(6) . . . . ?
C13A P1A C15A C16A -47.5(7) . . . . ?
C17A P1A C15A C16A 59.9(7) . . . . ?
Re1A P1A C15A C16A -173.5(6) . . . . ?
C13A P1A C17A C18A -177.3(6) . . . . ?
C15A P1A C17A C18A 72.7(6) . . . . ?
Re1A P1A C17A C18A -45.8(7) . . . . ?
O3B Re1B P1B C15B -164.1(4) . . . . ?
N2B Re1B P1B C15B 98.6(4) . . . . ?
O1B Re1B P1B C15B -61.8(4) . . . . ?
O2B Re1B P1B C15B 19.7(3) . . . . ?
O3B Re1B P1B C17B 72.7(3) . . . . ?
N2B Re1B P1B C17B -24.6(3) . . . . ?
O1B Re1B P1B C17B 175.0(3) . . . . ?
O2B Re1B P1B C17B -103.4(3) . . . . ?
O3B Re1B P1B C13B -45.2(3) . . . . ?
N2B Re1B P1B C13B -142.5(3) . . . . ?
O1B Re1B P1B C13B 57.1(3) . . . . ?
O2B Re1B P1B C13B 138.6(3) . . . . ?
O3B Re1B O1B C1B -86.7(5) . . . . ?
N2B Re1B O1B C1B 75.9(8) . . . . ?
N1B Re1B O1B C1B 15.3(5) . . . . ?
O2B Re1B O1B C1B 106.7(5) . . . . ?
P1B Re1B O1B C1B -169.5(5) . . . . ?
O3B Re1B O2B C8B 46.5(12) . . . . ?
N2B Re1B O2B C8B -39.2(6) . . . . ?
O1B Re1B O2B C8B 151.6(6) . . . . ?
N1B Re1B O2B C8B -118.4(6) . . . . ?
P1B Re1B O2B C8B 63.0(6) . . . . ?
O3B Re1B N1B C3B 89.4(6) . . . . ?
N2B Re1B N1B C3B -174.2(6) . . . . ?
O1B Re1B N1B C3B -12.9(6) . . . . ?
O2B Re1B N1B C3B -94.2(6) . . . . ?
O3B Re1B N1B C4B -88.0(5) . . . . ?
N2B Re1B N1B C4B 8.4(5) . . . . ?
O1B Re1B N1B C4B 169.7(5) . . . . ?
O2B Re1B N1B C4B 88.4(5) . . . . ?
O3B Re1B N2B C6B -126.6(6) . . . . ?
O1B Re1B N2B C6B 70.6(9) . . . . ?
N1B Re1B N2B C6B 132.9(6) . . . . ?
O2B Re1B N2B C6B 39.7(6) . . . . ?
P1B Re1B N2B C6B -41.7(6) . . . . ?
O3B Re1B N2B C5B 66.2(4) . . . . ?
O1B Re1B N2B C5B -96.6(7) . . . . ?
N1B Re1B N2B C5B -34.3(4) . . . . ?
O2B Re1B N2B C5B -127.6(4) . . . . ?
P1B Re1B N2B C5B 151.1(4) . . . . ?
Re1B O1B C1B C2B -10.1(10) . . . . ?
Re1B O1B C1B C9B 170.7(5) . . . . ?
O1B C1B C2B C3B -4.4(12) . . . . ?
C9B C1B C2B C3B 174.8(7) . . . . ?
C4B N1B C3B C2B -177.7(6) . . . . ?
Re1B N1B C3B C2B 5.0(10) . . . . ?
C4B N1B C3B C10B 1.6(10) . . . . ?
Re1B N1B C3B C10B -175.7(5) . . . . ?
C1B C2B C3B N1B 7.0(12) . . . . ?
C1B C2B C3B C10B -172.3(7) . . . . ?
C3B N1B C4B C5B -159.7(6) . . . . ?
Re1B N1B C4B C5B 17.9(7) . . . . ?
C6B N2B C5B C4B -115.1(7) . . . . ?
Re1B N2B C5B C4B 53.3(6) . . . . ?
N1B C4B C5B N2B -44.9(7) . . . . ?
C5B N2B C6B C7B 147.1(7) . . . . ?
Re1B N2B C6B C7B -18.8(10) . . . . ?
C5B N2B C6B C11B -28.3(10) . . . . ?
Re1B N2B C6B C11B 165.8(5) . . . . ?
N2B C6B C7B C8B -22.0(11) . . . . ?
C11B C6B C7B C8B 153.5(7) . . . . ?
Re1B O2B C8B C7B 19.3(10) . . . . ?
Re1B O2B C8B C12B -164.0(5) . . . . ?
C6B C7B C8B O2B 21.1(12) . . . . ?
C6B C7B C8B C12B -155.4(8) . . . . ?
C15B P1B C13B C14B -52.3(7) . . . . ?
C17B P1B C13B C14B 55.5(7) . . . . ?
Re1B P1B C13B C14B -179.4(6) . . . . ?
C17B P1B C15B C16B -177.5(6) . . . . ?
C13B P1B C15B C16B -67.0(7) . . . . ?
Re1B P1B C15B C16B 52.3(7) . . . . ?
C15B P1B C17B C18B 178.6(6) . . . . ?
C13B P1B C17B C18B 68.2(7) . . . . ?
Re1B P1B C17B C18B -50.0(7) . . . . ?
