#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:35:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179414 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/11/4331141.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_4331141
loop_
_publ_author_name
'Daniel Chartrand'
'Carlos A. Castro Ruiz'
'Garry S. Hanan'
_publ_contact_author_address
;
    Département de Chimie
    Université de Montréal
    C.P. 6128, Succ. Centre-ville
    Montréal, Québec
    Canada H3C 3J7
;
_publ_contact_author_email       garry.Hanan@umontreal.ca
_publ_contact_author_fax         '+1 514 343 2468'
_publ_contact_author_name        'Dr. Garry Hanan'
_publ_contact_author_phone       '+1 514 343 7056'
_publ_section_title
;
 Diimine Triscarbonyl Re(I) of Isomeric Pyridyl-fulvene Ligands: an
 Electrochemical, Spectroscopic, and Computational Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12738
_journal_page_last               12747
_journal_paper_doi               10.1021/ic301559s
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C32 H21 N3 O3 Re, F6 P, C H2 Cl2'
_chemical_formula_sum            'C33 H23 Cl2 F6 N3 O3 P Re'
_chemical_formula_weight         911.61
_chemical_name_systematic
; 
 4-Fluoren-9-ylidenemethyl-pyridine-2,2-bipyridinetricarbony-rhenium(I)
 hexafluorophosphate dichloromethane monosolvate
;
_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                90.429(1)
_cell_angle_beta                 90.852(2)
_cell_angle_gamma                102.281(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1758(3)
_cell_length_b                   14.2872(5)
_cell_length_c                   14.8093(5)
_cell_measurement_reflns_used    23686
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.53
_cell_measurement_theta_min      5.98
_cell_volume                     1689.99(10)
_computing_cell_refinement       'SAINT V7.60A(Bruker AXS, 2008)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.60A(Bruker AXS, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25055
_diffrn_reflns_theta_full        68.78
_diffrn_reflns_theta_max         68.78
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    9.581
_exptl_absorpt_correction_T_max  0.6194
_exptl_absorpt_correction_T_min  0.3303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0520P)²+3.3741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                6061
_reflns_number_total             6078
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic301559s_si_001_1.cif
_cod_data_source_block           2pFpyRe
_cod_database_code               4331141
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
Re Re 0.331288(17) 0.601586(10) 0.377362(9) 0.02420(8) Uani 1 1 d . . .
N1 N 0.1365(4) 0.6829(2) 0.3893(2) 0.0279(6) Uani 1 1 d . . .
N2 N 0.1520(4) 0.5465(2) 0.2702(2) 0.0270(6) Uani 1 1 d . . .
N3 N 0.4372(4) 0.7137(2) 0.2787(2) 0.0253(6) Uani 1 1 d . . .
O1 O 0.5618(4) 0.6929(2) 0.5350(2) 0.0436(7) Uani 1 1 d . . .
O2 O 0.5856(4) 0.4784(2) 0.3322(2) 0.0443(7) Uani 1 1 d . . .
O3 O 0.1603(4) 0.4452(2) 0.5070(2) 0.0450(8) Uani 1 1 d . . .
C1 C 0.1373(6) 0.7515(3) 0.4526(3) 0.0375(9) Uani 1 1 d . . .
H1 H 0.2284 0.7660 0.4946 0.045 Uiso 1 1 calc R . .
C2 C 0.0112(6) 0.8010(3) 0.4584(3) 0.0457(11) Uani 1 1 d . . .
H2 H 0.0151 0.8488 0.5038 0.055 Uiso 1 1 calc R . .
C3 C -0.1200(6) 0.7807(3) 0.3981(3) 0.0442(10) Uani 1 1 d . . .
H3 H -0.2086 0.8142 0.4013 0.053 Uiso 1 1 calc R . .
C4 C -0.1228(5) 0.7112(3) 0.3324(3) 0.0366(9) Uani 1 1 d . . .
H4 H -0.2126 0.6969 0.2896 0.044 Uiso 1 1 calc R . .
C5 C 0.0076(5) 0.6623(3) 0.3296(3) 0.0287(8) Uani 1 1 d . . .
C6 C 0.0152(5) 0.5856(3) 0.2635(3) 0.0287(8) Uani 1 1 d . . .
C7 C -0.1071(5) 0.5534(3) 0.1979(3) 0.0379(9) Uani 1 1 d . . .
H7 H -0.2033 0.5807 0.1938 0.045 Uiso 1 1 calc R . .
C8 C -0.0884(6) 0.4818(4) 0.1387(3) 0.0468(11) Uani 1 1 d . . .
H8 H -0.1713 0.4593 0.0935 0.056 Uiso 1 1 calc R . .
C9 C 0.0520(6) 0.4432(4) 0.1458(3) 0.0458(11) Uani 1 1 d . . .
H9 H 0.0682 0.3943 0.1052 0.055 Uiso 1 1 calc R . .
C10 C 0.1677(5) 0.4767(3) 0.2126(3) 0.0361(9) Uani 1 1 d . . .
H10 H 0.2633 0.4491 0.2182 0.043 Uiso 1 1 calc R . .
C11 C 0.4742(5) 0.8066(3) 0.3028(3) 0.0341(8) Uani 1 1 d . . .
H11 H 0.4482 0.8239 0.3621 0.041 Uiso 1 1 calc R . .
C12 C 0.5483(6) 0.8781(3) 0.2453(3) 0.0405(10) Uani 1 1 d . . .
H12 H 0.5736 0.9428 0.2657 0.049 Uiso 1 1 calc R . .
C13 C 0.5862(6) 0.8555(3) 0.1572(3) 0.0366(9) Uani 1 1 d . . .
C14 C 0.5424(5) 0.7590(3) 0.1324(3) 0.0352(9) Uani 1 1 d . . .
H14 H 0.5623 0.7400 0.0727 0.042 Uiso 1 1 calc R . .
C15 C 0.4708(5) 0.6912(3) 0.1935(3) 0.0303(8) Uani 1 1 d . . .
H15 H 0.4438 0.6259 0.1749 0.036 Uiso 1 1 calc R . .
C16 C 0.6637(7) 0.9270(3) 0.0907(4) 0.0461(11) Uani 1 1 d . . .
H16 H 0.6145 0.9174 0.0319 0.055 Uiso 1 1 calc R . .
C17 C 0.7892(7) 1.0018(4) 0.0984(4) 0.0500(12) Uani 1 1 d . . .
C18 C 0.9059(7) 1.0368(4) 0.1752(4) 0.0576(13) Uani 1 1 d . . .
C19 C 0.9282(8) 0.9999(5) 0.2611(4) 0.0690(16) Uani 1 1 d . . .
H19 H 0.8586 0.9407 0.2778 0.083 Uiso 1 1 calc R . .
C20 C 1.0436(10) 1.0451(5) 0.3197(5) 0.079(2) Uani 1 1 d . . .
H20 H 1.0471 1.0223 0.3796 0.095 Uiso 1 1 calc R . .
C21 C 1.1617(11) 1.1277(7) 0.2926(7) 0.105(3) Uani 1 1 d . . .
H21 H 1.2513 1.1559 0.3323 0.126 Uiso 1 1 calc R . .
C22 C 1.1468(11) 1.1674(6) 0.2080(7) 0.097(3) Uani 1 1 d . . .
H22 H 1.2207 1.2250 0.1910 0.116 Uiso 1 1 calc R . .
C23 C 1.0197(8) 1.1202(4) 0.1485(5) 0.0658(16) Uani 1 1 d . . .
C24 C 0.9773(8) 1.1385(4) 0.0534(4) 0.0606(15) Uani 1 1 d . . .
C25 C 1.0522(9) 1.2114(4) -0.0039(5) 0.074(2) Uani 1 1 d U . .
H25 H 1.1426 1.2604 0.0170 0.088 Uiso 1 1 calc R . .
C26 C 0.9928(10) 1.2112(5) -0.0917(6) 0.085(2) Uani 1 1 d U . .
H26 H 1.0441 1.2605 -0.1312 0.102 Uiso 1 1 calc R . .
C27 C 0.8618(11) 1.1419(6) -0.1232(6) 0.094(3) Uani 1 1 d U . .
H27 H 0.8235 1.1439 -0.1839 0.113 Uiso 1 1 calc R . .
C28 C 0.7837(8) 1.0678(5) -0.0669(5) 0.0682(17) Uani 1 1 d . . .
H28 H 0.6927 1.0194 -0.0882 0.082 Uiso 1 1 calc R . .
C29 C 0.8440(7) 1.0678(4) 0.0213(4) 0.0567(14) Uani 1 1 d . . .
C30 C 0.4768(5) 0.6600(3) 0.4759(3) 0.0340(9) Uani 1 1 d . . .
C31 C 0.4929(5) 0.5247(3) 0.3498(3) 0.0326(8) Uani 1 1 d . . .
C32 C 0.2244(5) 0.5034(3) 0.4597(3) 0.0335(9) Uani 1 1 d . . .
P1 P 0.5000 0.5000 0.0000 0.0330(3) Uani 1 2 d S . .
F1 F 0.6230(3) 0.42926(19) -0.02021(17) 0.0420(6) Uani 1 1 d . . .
F2 F 0.3421(3) 0.4140(2) -0.0142(2) 0.0519(7) Uani 1 1 d . . .
F3 F 0.5063(4) 0.4766(2) 0.10522(18) 0.0501(7) Uani 1 1 d . . .
P2 P 0.5000 0.0000 0.5000 0.0415(4) Uani 1 2 d S . .
F4 F 0.6243(4) 0.0327(2) 0.5834(2) 0.0647(9) Uani 1 1 d . A .
F5A F 0.3471(15) -0.0113(15) 0.5631(8) 0.090(6) Uani 0.55(4) 1 d P A 1
F5B F 0.367(3) 0.051(3) 0.542(2) 0.146(16) Uani 0.45(4) 1 d P A 2
F6A F 0.494(2) 0.1079(8) 0.4840(9) 0.080(5) Uani 0.55(4) 1 d P A 1
F6B F 0.575(4) 0.094(2) 0.453(2) 0.152(14) Uani 0.45(4) 1 d P A 2
C100 C 0.626(3) 0.206(3) 0.2672(16) 0.211(13) Uani 0.61(2) 1 d PDU B 1
H10A H 0.6180 0.1397 0.2874 0.253 Uiso 0.61(2) 1 calc PR B 1
H10B H 0.5315 0.2302 0.2929 0.253 Uiso 0.61(2) 1 calc PR B 1
Cl1 Cl 0.6136(17) 0.2080(10) 0.1544(8) 0.172(4) Uani 0.61(2) 1 d PDU B 1
Cl2 Cl 0.8218(14) 0.2802(16) 0.3087(8) 0.157(4) Uani 0.61(2) 1 d PDU B 1
C101 C 0.648(3) 0.267(3) 0.2818(16) 0.129(11) Uani 0.39(2) 1 d PDU B 2
H10C H 0.6086 0.2039 0.3109 0.155 Uiso 0.39(2) 1 calc PR B 2
H10D H 0.5653 0.3061 0.2963 0.155 Uiso 0.39(2) 1 calc PR B 2
Cl1B Cl 0.6360(15) 0.2472(15) 0.1701(11) 0.153(6) Uani 0.39(2) 1 d PDU B 2
Cl2B Cl 0.8440(10) 0.3232(7) 0.3369(7) 0.077(3) Uani 0.39(2) 1 d PDU 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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C31 Re C30 88.52(18) . .
C31 Re C32 89.18(17) . .
C30 Re C32 88.72(17) . .
C31 Re N2 97.38(15) . .
C30 Re N2 174.07(14) . .
C32 Re N2 91.88(14) . .
C31 Re N1 172.01(14) . .
C30 Re N1 99.04(15) . .
C32 Re N1 93.52(15) . .
N2 Re N1 75.04(12) . .
C31 Re N3 93.20(14) . .
C30 Re N3 94.32(14) . .
C32 Re N3 176.18(13) . .
N2 Re N3 84.86(11) . .
N1 Re N3 83.72(12) . .
C5 N1 C1 119.0(3) . .
C5 N1 Re 117.1(3) . .
C1 N1 Re 124.0(3) . .
C10 N2 C6 119.1(3) . .
C10 N2 Re 124.2(3) . .
C6 N2 Re 116.7(3) . .
C11 N3 C15 117.5(3) . .
C11 N3 Re 120.9(3) . .
C15 N3 Re 121.6(2) . .
N1 C1 C2 122.3(4) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 119.2(4) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.5(4) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 119.3(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
N1 C5 C4 120.8(4) . .
N1 C5 C6 115.5(3) . .
C4 C5 C6 123.7(4) . .
N2 C6 C7 120.5(4) . .
N2 C6 C5 115.7(3) . .
C7 C6 C5 123.8(4) . .
C8 C7 C6 119.6(4) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 119.3(4) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C10 C9 C8 118.6(4) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
N2 C10 C9 122.8(4) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N3 C11 C12 122.9(4) . .
N3 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C11 C12 C13 120.2(4) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 116.2(4) . .
C14 C13 C16 119.7(4) . .
C12 C13 C16 124.1(4) . .
C15 C14 C13 120.7(4) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
N3 C15 C14 122.6(4) . .
N3 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C17 C16 C13 131.4(5) . .
C17 C16 H16 114.3 . .
C13 C16 H16 114.3 . .
C16 C17 C18 131.1(5) . .
C16 C17 C29 122.3(6) . .
C18 C17 C29 106.5(5) . .
C19 C18 C23 118.2(6) . .
C19 C18 C17 132.9(5) . .
C23 C18 C17 108.7(5) . .
C20 C19 C18 122.1(6) . .
C20 C19 H19 118.9 . .
C18 C19 H19 118.9 . .
C19 C20 C21 119.9(7) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C20 120.3(8) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C21 C22 C23 118.4(7) . .
C21 C22 H22 120.8 . .
C23 C22 H22 120.8 . .
C22 C23 C18 120.7(7) . .
C22 C23 C24 132.2(6) . .
C18 C23 C24 107.1(6) . .
C25 C24 C29 119.5(7) . .
C25 C24 C23 129.7(7) . .
C29 C24 C23 110.8(5) . .
C26 C25 C24 118.8(7) . .
C26 C25 H25 120.6 . .
C24 C25 H25 120.6 . .
C27 C26 C25 121.7(6) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 C28 120.7(8) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C29 C28 C27 117.6(8) . .
C29 C28 H28 121.2 . .
C27 C28 H28 121.2 . .
C28 C29 C24 121.7(5) . .
C28 C29 C17 131.5(6) . .
C24 C29 C17 106.8(5) . .
O1 C30 Re 178.6(4) . .
O2 C31 Re 178.5(4) . .
O3 C32 Re 179.0(4) . .
F2 P1 F2 180.0 . 2_665
F2 P1 F3 89.61(16) . 2_665
F2 P1 F3 90.39(16) 2_665 2_665
F2 P1 F3 90.39(16) . .
F2 P1 F3 89.61(16) 2_665 .
F3 P1 F3 179.999(1) 2_665 .
F2 P1 F1 90.32(14) . .
F2 P1 F1 89.68(14) 2_665 .
F3 P1 F1 89.88(14) 2_665 .
F3 P1 F1 90.12(14) . .
F2 P1 F1 89.68(14) . 2_665
F2 P1 F1 90.32(14) 2_665 2_665
F3 P1 F1 90.12(14) 2_665 2_665
F3 P1 F1 89.88(14) . 2_665
F1 P1 F1 179.999(1) . 2_665
F6B P2 F6B 179.999(3) . 2_656
F5A P2 F5A 180.0(7) . 2_656
F6B P2 F5B 92.0(12) . 2_656
F6B P2 F5B 88.0(12) 2_656 2_656
F6B P2 F5B 88.0(12) . .
F6B P2 F5B 92.0(12) 2_656 .
F5B P2 F5B 179.998(7) 2_656 .
F5A P2 F6A 90.3(6) . .
F5A P2 F6A 89.7(6) 2_656 .
F5A P2 F6A 89.7(6) . 2_656
F5A P2 F6A 90.3(6) 2_656 2_656
F6A P2 F6A 180.000(2) . 2_656
F6B P2 F4 90.8(8) . 2_656
F6B P2 F4 89.2(8) 2_656 2_656
F5A P2 F4 89.4(5) . 2_656
F5A P2 F4 90.6(5) 2_656 2_656
F5B P2 F4 91.0(5) 2_656 2_656
F5B P2 F4 89.0(5) . 2_656
F6A P2 F4 90.9(4) . 2_656
F6A P2 F4 89.1(4) 2_656 2_656
F6B P2 F4 89.2(8) . .
F6B P2 F4 90.8(8) 2_656 .
F5A P2 F4 90.6(5) . .
F5A P2 F4 89.4(5) 2_656 .
F5B P2 F4 89.0(5) 2_656 .
F5B P2 F4 91.0(5) . .
F6A P2 F4 89.1(4) . .
F6A P2 F4 90.9(4) 2_656 .
F4 P2 F4 179.998(1) 2_656 .
Cl1 C100 Cl2 111.3(13) . .
Cl1 C100 H10A 109.4 . .
Cl2 C100 H10A 109.4 . .
Cl1 C100 H10B 109.4 . .
Cl2 C100 H10B 109.4 . .
H10A C100 H10B 108.0 . .
Cl1B C101 Cl2B 121.0(12) . .
Cl1B C101 H10C 107.1 . .
Cl2B C101 H10C 107.1 . .
Cl1B C101 H10D 107.1 . .
Cl2B C101 H10D 107.1 . .
H10C C101 H10D 106.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re C31 1.935(4) .
Re C30 1.936(4) .
Re C32 1.938(4) .
Re N2 2.170(3) .
Re N1 2.170(3) .
Re N3 2.221(3) .
N1 C5 1.348(5) .
N1 C1 1.350(5) .
N2 C10 1.335(5) .
N2 C6 1.355(5) .
N3 C11 1.342(5) .
N3 C15 1.347(5) .
O1 C30 1.143(5) .
O2 C31 1.139(5) .
O3 C32 1.137(5) .
C1 C2 1.372(7) .
C1 H1 0.9500 .
C2 C3 1.367(7) .
C2 H2 0.9500 .
C3 C4 1.381(7) .
C3 H3 0.9500 .
C4 C5 1.394(6) .
C4 H4 0.9500 .
C5 C6 1.476(6) .
C6 C7 1.387(6) .
C7 C8 1.376(7) .
C7 H7 0.9500 .
C8 C9 1.378(7) .
C8 H8 0.9500 .
C9 C10 1.369(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.378(6) .
C11 H11 0.9500 .
C12 C13 1.397(6) .
C12 H12 0.9500 .
C13 C14 1.394(6) .
C13 C16 1.473(6) .
C14 C15 1.374(6) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.318(8) .
C16 H16 0.9500 .
C17 C18 1.487(9) .
C17 C29 1.498(7) .
C18 C19 1.404(9) .
C18 C23 1.409(7) .
C19 C20 1.331(9) .
C19 H19 0.9500 .
C20 C21 1.421(11) .
C20 H20 0.9500 .
C21 C22 1.394(13) .
C21 H21 0.9500 .
C22 C23 1.407(11) .
C22 H22 0.9500 .
C23 C24 1.483(10) .
C24 C25 1.392(7) .
C24 C29 1.393(9) .
C25 C26 1.381(12) .
C25 H25 0.9500 .
C26 C27 1.369(13) .
C26 H26 0.9500 .
C27 C28 1.401(8) .
C27 H27 0.9500 .
C28 C29 1.390(9) .
C28 H28 0.9500 .
P1 F2 1.592(3) .
P1 F2 1.592(3) 2_665
P1 F3 1.599(3) 2_665
P1 F3 1.599(3) .
P1 F1 1.600(2) .
P1 F1 1.600(2) 2_665
P2 F6B 1.528(15) .
P2 F6B 1.528(15) 2_656
P2 F5A 1.553(11) .
P2 F5A 1.553(11) 2_656
P2 F5B 1.568(12) 2_656
P2 F5B 1.568(12) .
P2 F6A 1.573(11) .
P2 F6A 1.573(11) 2_656
P2 F4 1.591(3) 2_656
P2 F4 1.591(3) .
C100 Cl1 1.67(2) .
C100 Cl2 1.81(2) .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 Cl1B 1.67(2) .
C101 Cl2B 1.82(2) .
C101 H10C 0.9900 .
C101 H10D 0.9900 .
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
C30 Re N1 C5 179.8(3)
C32 Re N1 C5 -91.0(3)
N2 Re N1 C5 0.0(2)
N3 Re N1 C5 86.4(3)
C30 Re N1 C1 -0.6(3)
C32 Re N1 C1 88.7(3)
N2 Re N1 C1 179.7(3)
N3 Re N1 C1 -94.0(3)
C31 Re N2 C10 3.0(3)
C32 Re N2 C10 -86.5(3)
N1 Re N2 C10 -179.6(3)
N3 Re N2 C10 95.5(3)
C31 Re N2 C6 -178.0(3)
C32 Re N2 C6 92.6(3)
N1 Re N2 C6 -0.6(2)
N3 Re N2 C6 -85.5(3)
C31 Re N3 C11 -130.0(3)
C30 Re N3 C11 -41.3(3)
N2 Re N3 C11 132.8(3)
N1 Re N3 C11 57.4(3)
C31 Re N3 C15 48.2(3)
C30 Re N3 C15 137.0(3)
N2 Re N3 C15 -48.9(3)
N1 Re N3 C15 -124.4(3)
C5 N1 C1 C2 0.1(6)
Re N1 C1 C2 -179.5(3)
N1 C1 C2 C3 -0.1(7)
C1 C2 C3 C4 -0.3(7)
C2 C3 C4 C5 0.7(6)
C1 N1 C5 C4 0.4(5)
Re N1 C5 C4 -179.9(3)
C1 N1 C5 C6 -179.2(3)
Re N1 C5 C6 0.5(4)
C3 C4 C5 N1 -0.8(6)
C3 C4 C5 C6 178.7(4)
C10 N2 C6 C7 0.2(5)
Re N2 C6 C7 -178.9(3)
C10 N2 C6 C5 -179.9(3)
Re N2 C6 C5 1.0(4)
N1 C5 C6 N2 -1.0(5)
C4 C5 C6 N2 179.4(3)
N1 C5 C6 C7 179.0(3)
C4 C5 C6 C7 -0.6(6)
N2 C6 C7 C8 -0.5(6)
C5 C6 C7 C8 179.5(4)
C6 C7 C8 C9 0.0(7)
C7 C8 C9 C10 0.8(7)
C6 N2 C10 C9 0.8(6)
Re N2 C10 C9 179.8(3)
C8 C9 C10 N2 -1.2(7)
C15 N3 C11 C12 -1.9(6)
Re N3 C11 C12 176.4(4)
N3 C11 C12 C13 0.9(7)
C11 C12 C13 C14 1.0(7)
C11 C12 C13 C16 179.4(5)
C12 C13 C14 C15 -1.8(7)
C16 C13 C14 C15 179.7(4)
C11 N3 C15 C14 1.0(6)
Re N3 C15 C14 -177.3(3)
C13 C14 C15 N3 0.9(7)
C14 C13 C16 C17 -137.9(6)
C12 C13 C16 C17 43.7(8)
C13 C16 C17 C18 5.2(10)
C13 C16 C17 C29 -177.7(5)
C16 C17 C18 C19 4.7(11)
C29 C17 C18 C19 -172.7(7)
C16 C17 C18 C23 179.5(6)
C29 C17 C18 C23 2.0(6)
C23 C18 C19 C20 5.6(11)
C17 C18 C19 C20 179.9(7)
C18 C19 C20 C21 -7.4(13)
C19 C20 C21 C22 6.7(15)
C20 C21 C22 C23 -4.3(15)
C21 C22 C23 C18 2.6(12)
C21 C22 C23 C24 -175.1(8)
C19 C18 C23 C22 -3.1(10)
C17 C18 C23 C22 -178.7(7)
C19 C18 C23 C24 175.1(5)
C17 C18 C23 C24 -0.5(7)
C22 C23 C24 C25 -1.8(12)
C18 C23 C24 C25 -179.7(6)
C22 C23 C24 C29 176.6(8)
C18 C23 C24 C29 -1.3(7)
C29 C24 C25 C26 -0.5(8)
C23 C24 C25 C26 177.8(6)
C24 C25 C26 C27 0.6(10)
C25 C26 C27 C28 -0.3(11)
C26 C27 C28 C29 0.0(10)
C27 C28 C29 C24 0.0(9)
C27 C28 C29 C17 178.9(6)
C25 C24 C29 C28 0.2(8)
C23 C24 C29 C28 -178.3(5)
C25 C24 C29 C17 -178.9(5)
C23 C24 C29 C17 2.5(6)
C16 C17 C29 C28 0.5(9)
C18 C17 C29 C28 178.2(6)
C16 C17 C29 C24 179.5(5)
C18 C17 C29 C24 -2.8(6)
