#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:51:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179158 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311963.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_4311963
loop_
_publ_author_name
'Theresa I. Kückmann'
'Ulrich Abram'
_publ_section_title
;
 Rhenium(V) Oxo Complexes with N-Heterocyclic Carbenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7068
_journal_page_last               7074
_journal_paper_doi               10.1021/ic0497578
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C44 H80 F6 N8 O2 P Re'
_chemical_formula_weight         1084.33
_chemical_name_systematic
;
Tetrakis(1,3-diisopropyl-4,5-dimethylimidazol-2-ylidene)dioxorhenium(V) 
hexafluorophosphate
;
_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                103.84(1)
_cell_angle_beta                 104.02(1)
_cell_angle_gamma                93.62(1)
_cell_formula_units_Z            2
_cell_length_a                   12.425(3)
_cell_length_b                   12.914(4)
_cell_length_c                   16.605(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2489.1(12)
_computing_cell_refinement       SAINT
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        SAINT
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'BRUKER SMART'
_diffrn_measurement_method       'phi and 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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26261
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10sec/frame
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.858477
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .2
_refine_diff_density_max         6.790
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         14929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0450
_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)+(0.0774P)²+12.9612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                13164
_reflns_number_total             14929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0497578rom20040224_091421_5.cif
_cod_data_source_block           reo2iprcarbpf6
_cod_original_cell_volume        2489(1)
_cod_database_code               4311963
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 0.747114(13) 0.775819(12) 0.733354(10) 0.01238(5) Uani 1 1 d . . .
O2 O 0.6251(2) 0.7055(2) 0.65288(19) 0.0150(5) Uani 1 1 d . . .
O1 O 0.8696(3) 0.8453(3) 0.8132(2) 0.0173(6) Uani 1 1 d . . .
C01 C 0.6468(3) 0.8928(3) 0.7934(3) 0.0159(7) Uani 1 1 d . . .
N02 N 0.6682(3) 0.9472(3) 0.8782(2) 0.0202(7) Uani 1 1 d . . .
C03 C 0.5950(5) 1.0238(4) 0.8900(3) 0.0275(10) Uani 1 1 d . . .
C06 C 0.5988(6) 1.1037(6) 0.9728(4) 0.0451(16) Uani 1 1 d . . .
H06A H 0.6567 1.0915 1.0182 0.068 Uiso 1 1 calc R . .
H06B H 0.5280 1.0957 0.9859 0.068 Uiso 1 1 calc R . .
H06C H 0.6139 1.1752 0.9674 0.068 Uiso 1 1 calc R . .
C04 C 0.5243(5) 1.0155(4) 0.8121(3) 0.0293(11) Uani 1 1 d . . .
C07 C 0.4311(7) 1.0808(6) 0.7906(4) 0.052(2) Uani 1 1 d . . .
H07A H 0.3952 1.0575 0.7300 0.077 Uiso 1 1 calc R . .
H07B H 0.4608 1.1554 0.8057 0.077 Uiso 1 1 calc R . .
H07C H 0.3776 1.0714 0.8222 0.077 Uiso 1 1 calc R . .
N05 N 0.5567(3) 0.9344(3) 0.7528(3) 0.0203(7) Uani 1 1 d . . .
C08 C 0.7571(4) 0.9247(4) 0.9479(3) 0.0238(9) Uani 1 1 d . . .
H08 H 0.7919 0.8649 0.9203 0.029 Uiso 1 1 calc R . .
C09 C 0.8491(5) 1.0199(5) 0.9884(4) 0.0346(12) Uani 1 1 d . . .
H09A H 0.8761 1.0401 0.9442 0.052 Uiso 1 1 calc R . .
H09B H 0.9094 1.0000 1.0278 0.052 Uiso 1 1 calc R . .
H09C H 0.8196 1.0794 1.0189 0.052 Uiso 1 1 calc R . .
C10 C 0.7103(5) 0.8870(6) 1.0135(4) 0.0374(13) Uani 1 1 d . . .
H10A H 0.6532 0.8270 0.9847 0.056 Uiso 1 1 calc R . .
H10B H 0.6788 0.9446 1.0445 0.056 Uiso 1 1 calc R . .
H10C H 0.7691 0.8655 1.0530 0.056 Uiso 1 1 calc R . .
C11 C 0.5024(4) 0.8977(4) 0.6600(3) 0.0240(9) Uani 1 1 d . . .
H11 H 0.5442 0.8417 0.6361 0.029 Uiso 1 1 calc R . .
C12 C 0.5096(5) 0.9853(5) 0.6138(4) 0.0314(11) Uani 1 1 d . . .
H12A H 0.5862 1.0161 0.6267 0.047 Uiso 1 1 calc R . .
H12B H 0.4658 1.0402 0.6325 0.047 Uiso 1 1 calc R . .
H12C H 0.4814 0.9549 0.5528 0.047 Uiso 1 1 calc R . .
C13 C 0.3830(5) 0.8441(5) 0.6426(4) 0.0375(13) Uani 1 1 d . . .
H13A H 0.3832 0.7896 0.6731 0.056 Uiso 1 1 calc R . .
H13B H 0.3532 0.8119 0.5821 0.056 Uiso 1 1 calc R . .
H13C H 0.3374 0.8970 0.6618 0.056 Uiso 1 1 calc R . .
C21 C 0.7217(3) 0.6667(3) 0.8137(3) 0.0155(7) Uani 1 1 d . . .
N22 N 0.8002(3) 0.6225(3) 0.8637(2) 0.0180(7) Uani 1 1 d . . .
C23 C 0.7490(4) 0.5529(4) 0.9006(3) 0.0236(9) Uani 1 1 d . . .
C26 C 0.8089(5) 0.4884(5) 0.9577(4) 0.0359(13) Uani 1 1 d . . .
H26A H 0.8882 0.5037 0.9666 0.054 Uiso 1 1 calc R . .
H26B H 0.7856 0.4131 0.9309 0.054 Uiso 1 1 calc R . .
H26C H 0.7912 0.5071 1.0121 0.054 Uiso 1 1 calc R . .
C24 C 0.6377(4) 0.5531(4) 0.8737(3) 0.0246(9) Uani 1 1 d . . .
C27 C 0.5482(5) 0.4900(7) 0.8945(5) 0.0473(17) Uani 1 1 d . . .
H27A H 0.4763 0.5060 0.8667 0.071 Uiso 1 1 calc R . .
H27B H 0.5582 0.5087 0.9556 0.071 Uiso 1 1 calc R . .
H27C H 0.5523 0.4145 0.8744 0.071 Uiso 1 1 calc R . .
N25 N 0.6214(3) 0.6243(3) 0.8213(2) 0.0194(7) Uani 1 1 d . . .
C28 C 0.9221(4) 0.6500(4) 0.8794(3) 0.0215(8) Uani 1 1 d . . .
H28 H 0.9320 0.6980 0.8434 0.026 Uiso 1 1 calc R . .
C29 C 0.9807(5) 0.5523(5) 0.8513(3) 0.0302(11) Uani 1 1 d . . .
H29A H 0.9445 0.5154 0.7925 0.045 Uiso 1 1 calc R . .
H29B H 0.9768 0.5046 0.8872 0.045 Uiso 1 1 calc R . .
H29C H 1.0576 0.5756 0.8567 0.045 Uiso 1 1 calc R . .
C30 C 0.9744(5) 0.7138(5) 0.9722(3) 0.0320(11) Uani 1 1 d . . .
H30A H 0.9346 0.7741 0.9861 0.048 Uiso 1 1 calc R . .
H30B H 1.0513 0.7392 0.9791 0.048 Uiso 1 1 calc R . .
H30C H 0.9704 0.6685 1.0098 0.048 Uiso 1 1 calc R . .
C31 C 0.5110(4) 0.6505(4) 0.7782(3) 0.0195(8) Uani 1 1 d . . .
H31 H 0.5266 0.7058 0.7497 0.023 Uiso 1 1 calc R . .
C32 C 0.4436(4) 0.5543(5) 0.7073(3) 0.0286(10) Uani 1 1 d . . .
H32A H 0.4883 0.5269 0.6692 0.043 Uiso 1 1 calc R . .
H32B H 0.3776 0.5763 0.6756 0.043 Uiso 1 1 calc R . .
H32C H 0.4225 0.4992 0.7324 0.043 Uiso 1 1 calc R . .
C33 C 0.4460(5) 0.7003(6) 0.8420(4) 0.0394(14) Uani 1 1 d . . .
H33A H 0.4923 0.7604 0.8849 0.059 Uiso 1 1 calc R . .
H33B H 0.4247 0.6475 0.8693 0.059 Uiso 1 1 calc R . .
H33C H 0.3801 0.7241 0.8120 0.059 Uiso 1 1 calc R . .
C41 C 0.8526(3) 0.6622(3) 0.6764(3) 0.0141(7) Uani 1 1 d . . .
N42 N 0.8260(3) 0.5545(3) 0.6385(2) 0.0154(6) Uani 1 1 d . . .
C43 C 0.9170(4) 0.5092(4) 0.6164(3) 0.0195(8) Uani 1 1 d . . .
C46 C 0.9224(4) 0.3931(4) 0.5800(4) 0.0283(10) Uani 1 1 d . . .
H46A H 0.8499 0.3532 0.5681 0.042 Uiso 1 1 calc R . .
H46B H 0.9755 0.3674 0.6208 0.042 Uiso 1 1 calc R . .
H46C H 0.9451 0.3838 0.5278 0.042 Uiso 1 1 calc R . .
C44 C 1.0027(4) 0.5902(4) 0.6408(3) 0.0195(8) Uani 1 1 d . . .
C47 C 1.1217(4) 0.5796(4) 0.6387(4) 0.0296(11) Uani 1 1 d . . .
H47A H 1.1650 0.6494 0.6596 0.044 Uiso 1 1 calc R . .
H47B H 1.1241 0.5482 0.5807 0.044 Uiso 1 1 calc R . .
H47C H 1.1521 0.5344 0.6745 0.044 Uiso 1 1 calc R . .
N45 N 0.9618(3) 0.6836(3) 0.6764(2) 0.0161(6) Uani 1 1 d . . .
C48 C 0.7137(4) 0.4939(3) 0.6245(3) 0.0173(7) Uani 1 1 d . . .
H48 H 0.6695 0.5453 0.6511 0.021 Uiso 1 1 calc R . .
C49 C 0.6535(4) 0.4568(4) 0.5288(3) 0.0269(10) Uani 1 1 d . . .
H49A H 0.6531 0.5170 0.5042 0.040 Uiso 1 1 calc R . .
H49B H 0.5779 0.4271 0.5215 0.040 Uiso 1 1 calc R . .
H49C H 0.6915 0.4030 0.5004 0.040 Uiso 1 1 calc R . .
C50 C 0.7180(4) 0.4033(4) 0.6692(3) 0.0267(10) Uani 1 1 d . . .
H50A H 0.7564 0.4314 0.7291 0.040 Uiso 1 1 calc R . .
H50B H 0.7572 0.3487 0.6431 0.040 Uiso 1 1 calc R . .
H50C H 0.6433 0.3728 0.6638 0.040 Uiso 1 1 calc R . .
C51 C 1.0258(4) 0.7932(4) 0.7070(3) 0.0205(8) Uani 1 1 d . . .
H51 H 0.9756 0.8422 0.7280 0.025 Uiso 1 1 calc R . .
C52 C 1.0579(4) 0.8312(4) 0.6350(4) 0.0281(10) Uani 1 1 d . . .
H52A H 0.9923 0.8248 0.5886 0.042 Uiso 1 1 calc R . .
H52B H 1.1107 0.7879 0.6147 0.042 Uiso 1 1 calc R . .
H52C H 1.0910 0.9051 0.6564 0.042 Uiso 1 1 calc R . .
C53 C 1.1264(4) 0.8013(5) 0.7840(4) 0.0325(11) Uani 1 1 d . . .
H53A H 1.1018 0.7766 0.8275 0.049 Uiso 1 1 calc R . .
H53B H 1.1602 0.8748 0.8071 0.049 Uiso 1 1 calc R . .
H53C H 1.1802 0.7576 0.7656 0.049 Uiso 1 1 calc R . .
C61 C 0.7753(3) 0.8801(3) 0.6491(3) 0.0145(7) Uani 1 1 d . . .
N62 N 0.8215(3) 0.9857(3) 0.6735(2) 0.0192(7) Uani 1 1 d . . .
C63 C 0.8363(4) 1.0201(4) 0.6031(3) 0.0222(9) Uani 1 1 d . . .
C66 C 0.8858(6) 1.1294(4) 0.6050(4) 0.0389(14) Uani 1 1 d . . .
H66A H 0.9059 1.1740 0.6629 0.058 Uiso 1 1 calc R . .
H66B H 0.8320 1.1608 0.5692 0.058 Uiso 1 1 calc R . .
H66C H 0.9513 1.1236 0.5840 0.058 Uiso 1 1 calc R . .
C64 C 0.7979(4) 0.9353(4) 0.5326(3) 0.0209(8) Uani 1 1 d . . .
C67 C 0.7995(5) 0.9298(5) 0.4417(3) 0.0304(11) Uani 1 1 d . . .
H67A H 0.7668 0.8597 0.4055 0.046 Uiso 1 1 calc R . .
H67B H 0.8753 0.9432 0.4392 0.046 Uiso 1 1 calc R . .
H67C H 0.7573 0.9831 0.4222 0.046 Uiso 1 1 calc R . .
N65 N 0.7609(3) 0.8506(3) 0.5623(2) 0.0167(7) Uani 1 1 d . . .
C68 C 0.8512(4) 1.0532(4) 0.7633(3) 0.0237(9) Uani 1 1 d . . .
H68 H 0.8265 1.0088 0.7974 0.028 Uiso 1 1 calc R . .
C69 C 0.7892(6) 1.1520(5) 0.7746(4) 0.0435(15) Uani 1 1 d . . .
H69A H 0.7103 1.1301 0.7507 0.065 Uiso 1 1 calc R . .
H69B H 0.8144 1.2007 0.7455 0.065 Uiso 1 1 calc R . .
H69C H 0.8038 1.1873 0.8348 0.065 Uiso 1 1 calc R . .
C70 C 0.9777(5) 1.0815(5) 0.8000(4) 0.0374(13) Uani 1 1 d . . .
H70A H 1.0126 1.0170 0.7916 0.056 Uiso 1 1 calc R . .
H70B H 0.9945 1.1161 0.8604 0.056 Uiso 1 1 calc R . .
H70C H 1.0054 1.1291 0.7711 0.056 Uiso 1 1 calc R . .
C71 C 0.7079(4) 0.7426(3) 0.5064(3) 0.0180(8) Uani 1 1 d . . .
H71 H 0.6895 0.7010 0.5446 0.022 Uiso 1 1 calc R . .
C72 C 0.7888(4) 0.6817(4) 0.4621(3) 0.0242(9) Uani 1 1 d . . .
H72A H 0.8564 0.6804 0.5045 0.036 Uiso 1 1 calc R . .
H72B H 0.8061 0.7173 0.4213 0.036 Uiso 1 1 calc R . .
H72C H 0.7547 0.6094 0.4328 0.036 Uiso 1 1 calc R . .
C73 C 0.5975(4) 0.7486(4) 0.4441(3) 0.0287(10) Uani 1 1 d . . .
H73A H 0.5506 0.7874 0.4754 0.043 Uiso 1 1 calc R . .
H73B H 0.5608 0.6771 0.4146 0.043 Uiso 1 1 calc R . .
H73C H 0.6118 0.7850 0.4029 0.043 Uiso 1 1 calc R . .
P P 0.77703(8) 0.66722(9) 0.20048(6) 0.01489(19) Uani 1 1 d . . .
F1 F 0.6840(4) 0.6851(4) 0.2529(3) 0.0573(12) Uani 1 1 d . . .
F2 F 0.6777(5) 0.6806(6) 0.1169(4) 0.0819(17) Uani 1 1 d . . .
F3 F 0.7921(5) 0.8069(4) 0.2235(5) 0.085(2) Uani 1 1 d . . .
F4 F 0.8642(5) 0.6749(4) 0.1442(4) 0.0738(16) Uani 1 1 d . . .
F5 F 0.7539(5) 0.5486(4) 0.1726(5) 0.0823(18) Uani 1 1 d . . .
F6 F 0.8742(5) 0.6819(7) 0.2810(4) 0.091(2) 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'
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
O1 Re1 O2 179.53(14) . . ?
O1 Re1 C21 90.75(15) . . ?
O2 Re1 C21 89.26(14) . . ?
O1 Re1 C41 88.74(15) . . ?
O2 Re1 C41 90.79(14) . . ?
C21 Re1 C41 88.47(15) . . ?
O1 Re1 C01 89.34(15) . . ?
O2 Re1 C01 91.13(15) . . ?
C21 Re1 C01 91.75(16) . . ?
C41 Re1 C01 178.07(15) . . ?
O1 Re1 C61 89.83(15) . . ?
O2 Re1 C61 90.14(14) . . ?
C21 Re1 C61 177.63(15) . . ?
C41 Re1 C61 89.24(15) . . ?
C01 Re1 C61 90.55(15) . . ?
N02 C01 N05 104.5(4) . . ?
N02 C01 Re1 127.4(3) . . ?
N05 C01 Re1 127.7(3) . . ?
C01 N02 C03 111.0(4) . . ?
C01 N02 C08 123.5(4) . . ?
C03 N02 C08 125.5(4) . . ?
C04 C03 N02 107.2(4) . . ?
C04 C03 C06 126.7(5) . . ?
N02 C03 C06 126.0(5) . . ?
C03 C04 N05 106.6(4) . . ?
C03 C04 C07 127.8(5) . . ?
N05 C04 C07 125.6(5) . . ?
C01 N05 C04 110.7(4) . . ?
C01 N05 C11 123.8(4) . . ?
C04 N05 C11 125.5(4) . . ?
N02 C08 C10 112.5(4) . . ?
N02 C08 C09 111.2(4) . . ?
C10 C08 C09 112.9(4) . . ?
N05 C11 C12 113.1(4) . . ?
N05 C11 C13 111.1(4) . . ?
C12 C11 C13 112.9(4) . . ?
N22 C21 N25 104.2(4) . . ?
N22 C21 Re1 128.5(3) . . ?
N25 C21 Re1 127.2(3) . . ?
C21 N22 C23 110.7(4) . . ?
C21 N22 C28 123.7(4) . . ?
C23 N22 C28 125.5(4) . . ?
C24 C23 N22 107.5(4) . . ?
C24 C23 C26 126.9(5) . . ?
N22 C23 C26 125.6(5) . . ?
C23 C24 N25 106.5(4) . . ?
C23 C24 C27 127.4(5) . . ?
N25 C24 C27 126.1(5) . . ?
C21 N25 C24 111.1(4) . . ?
C21 N25 C31 123.8(4) . . ?
C24 N25 C31 125.1(4) . . ?
N22 C28 C30 110.8(4) . . ?
N22 C28 C29 112.9(4) . . ?
C30 C28 C29 113.1(4) . . ?
N25 C31 C32 111.4(4) . . ?
N25 C31 C33 112.7(4) . . ?
C32 C31 C33 113.2(4) . . ?
N42 C41 N45 104.3(3) . . ?
N42 C41 Re1 128.2(3) . . ?
N45 C41 Re1 127.4(3) . . ?
C41 N42 C43 111.3(4) . . ?
C41 N42 C48 123.7(3) . . ?
C43 N42 C48 125.0(4) . . ?
C44 C43 N42 106.7(4) . . ?
C44 C43 C46 126.5(4) . . ?
N42 C43 C46 126.7(4) . . ?
C43 C44 N45 106.7(4) . . ?
C43 C44 C47 126.6(4) . . ?
N45 C44 C47 126.3(4) . . ?
C41 N45 C44 111.0(4) . . ?
C41 N45 C51 123.9(4) . . ?
C44 N45 C51 125.0(4) . . ?
N42 C48 C50 113.1(4) . . ?
N42 C48 C49 110.7(4) . . ?
C50 C48 C49 113.2(4) . . ?
N45 C51 C52 112.7(4) . . ?
N45 C51 C53 111.3(4) . . ?
C52 C51 C53 112.7(4) . . ?
N65 C61 N62 104.1(4) . . ?
N65 C61 Re1 127.8(3) . . ?
N62 C61 Re1 127.9(3) . . ?
C61 N62 C63 111.1(4) . . ?
C61 N62 C68 123.8(4) . . ?
C63 N62 C68 125.0(4) . . ?
C64 C63 N62 107.0(4) . . ?
C64 C63 C66 126.6(5) . . ?
N62 C63 C66 126.4(5) . . ?
C63 C64 N65 106.0(4) . . ?
C63 C64 C67 127.8(4) . . ?
N65 C64 C67 126.1(4) . . ?
C61 N65 C64 111.8(4) . . ?
C61 N65 C71 123.6(4) . . ?
C64 N65 C71 124.6(4) . . ?
N62 C68 C70 111.7(4) . . ?
N62 C68 C69 113.1(4) . . ?
C70 C68 C69 112.7(5) . . ?
N65 C71 C73 111.7(4) . . ?
N65 C71 C72 112.2(4) . . ?
C73 C71 C72 113.3(4) . . ?
F5 P F6 100.1(4) . . ?
F5 P F1 96.2(3) . . ?
F6 P F1 94.3(3) . . ?
F5 P F4 94.8(3) . . ?
F6 P F4 90.2(3) . . ?
F1 P F4 167.1(3) . . ?
F5 P F2 92.5(4) . . ?
F6 P F2 167.3(4) . . ?
F1 P F2 85.7(3) . . ?
F4 P F2 87.3(3) . . ?
F5 P F3 173.6(4) . . ?
F6 P F3 86.3(4) . . ?
F1 P F3 83.2(3) . . ?
F4 P F3 85.1(3) . . ?
F2 P F3 81.1(4) . . ?
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 O1 1.778(3) . ?
Re1 O2 1.782(3) . ?
Re1 C21 2.216(4) . ?
Re1 C41 2.224(4) . ?
Re1 C01 2.225(4) . ?
Re1 C61 2.231(4) . ?
C01 N02 1.367(5) . ?
C01 N05 1.371(5) . ?
N02 C03 1.396(6) . ?
N02 C08 1.493(6) . ?
C03 C04 1.352(7) . ?
C03 C06 1.498(7) . ?
C04 N05 1.407(6) . ?
C04 C07 1.499(7) . ?
N05 C11 1.470(6) . ?
C08 C10 1.513(8) . ?
C08 C09 1.525(7) . ?
C11 C12 1.521(7) . ?
C11 C13 1.527(8) . ?
C21 N22 1.368(5) . ?
C21 N25 1.375(6) . ?
N22 C23 1.402(6) . ?
N22 C28 1.478(6) . ?
C23 C24 1.347(7) . ?
C23 C26 1.505(7) . ?
C24 N25 1.402(6) . ?
C24 C27 1.492(7) . ?
N25 C31 1.485(6) . ?
C28 C30 1.521(7) . ?
C28 C29 1.529(7) . ?
C31 C32 1.524(7) . ?
C31 C33 1.531(7) . ?
C41 N42 1.365(5) . ?
C41 N45 1.367(5) . ?
N42 C43 1.391(5) . ?
N42 C48 1.494(6) . ?
C43 C44 1.356(7) . ?
C43 C46 1.489(6) . ?
C44 N45 1.395(5) . ?
C44 C47 1.501(6) . ?
N45 C51 1.487(6) . ?
C48 C50 1.526(7) . ?
C48 C49 1.526(6) . ?
C51 C52 1.521(7) . ?
C51 C53 1.534(7) . ?
C61 N65 1.362(5) . ?
C61 N62 1.370(5) . ?
N62 C63 1.394(6) . ?
N62 C68 1.480(6) . ?
C63 C64 1.360(7) . ?
C63 C66 1.494(7) . ?
C64 N65 1.399(6) . ?
C64 C67 1.498(7) . ?
N65 C71 1.486(6) . ?
C68 C70 1.526(8) . ?
C68 C69 1.529(8) . ?
C71 C73 1.524(6) . ?
C71 C72 1.534(6) . ?
P F5 1.478(6) . ?
P F6 1.533(5) . ?
P F1 1.604(4) . ?
P F4 1.606(5) . ?
P F2 1.670(5) . ?
P F3 1.741(6) . ?
