#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/74/7007423.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_7007423
loop_
_publ_author_name
'Frech, C. M.'
'Blacque, O.'
'Schmalle, H. W.'
'Berke, H.'
_publ_section_title
;
 Ligand controlled dioxygen oxidation of rhenium nitrosyl complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4590
_journal_page_last               4598
_journal_paper_doi               10.1039/b604858g
_journal_year                    2006
_chemical_formula_sum            'C57 H60 B F24 N2 O3.4 P2 Re'
_chemical_formula_weight         1542.42
_chemical_name_common
;
Nitrosyl-nitrito(nitrato40%)-trans-bis(triisopropylphosphine)-
benzylidene-rhenium(-I) tetrakis(2,4-trifluoromethylphenyl)borate
;
_chemical_name_systematic
;
Nitrosyl-nitrito(nitrato40%)-trans-bis(triisopropylphosphine)-
benzylidene-rhenium(-I) tetrakis(2,4-trifluoromethylphenyl)borate
;
_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                90.331(10)
_cell_angle_beta                 102.566(10)
_cell_angle_gamma                95.663(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0867(8)
_cell_length_b                   17.2051(15)
_cell_length_c                   18.8175(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.7
_cell_volume                     3170.6(5)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'PLATON, PLUTON (Spek, 1990, 1991)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Stoe IPDS diffractometer'
_diffrn_measurement_method       'φ rotation scan'
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40977
_diffrn_reflns_theta_full        30.21
_diffrn_reflns_theta_max         30.21
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ' image'
_diffrn_standards_interval_time  4.0
_diffrn_standards_number         '50 to 200'
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.6931
_exptl_absorpt_correction_T_min  0.5211
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Coppens et al. 1965'
_exptl_crystal_colour            'yellow honeycolor'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1538
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         4.546
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         17041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                12333
_reflns_number_total             17041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604858g.txt
_cod_data_source_block           3b/4b
_cod_original_formula_sum        'C57 H60 B F24 N2 O3.40 P2 Re'
_cod_database_code               7007423
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.54826(2) 0.797131(12) 0.681666(10) 0.02509(6) Uani 1 d . . .
P1 P 0.37260(15) 0.77066(8) 0.56470(6) 0.0316(3) Uani 1 d . . .
P2 P 0.73986(14) 0.84727(7) 0.78782(6) 0.0281(3) Uani 1 d . . .
N1 N 0.4236(5) 0.8387(2) 0.7180(2) 0.0318(10) Uani 1 d . . .
O1 O 0.3390(4) 0.8702(2) 0.73779(19) 0.0362(8) Uani 1 d . . .
N2 N 0.7236(6) 0.8326(3) 0.5954(3) 0.0501(13) Uani 1 d . . .
O2 O 0.6976(4) 0.7651(2) 0.6226(2) 0.0408(9) Uani 1 d . . .
O3 O 0.6551(5) 0.8844(2) 0.6181(2) 0.0450(10) Uani 1 d . . .
O4 O 0.7862(12) 0.8468(7) 0.5517(6) 0.055(3) Uani 0.40 d P . .
C1 C 0.5240(6) 0.6941(3) 0.7180(2) 0.0300(10) Uani 1 d . . .
H1 H 0.5850 0.6627 0.7022 0.036 Uiso 1 calc R . .
C2 C 0.4458(6) 0.6477(3) 0.7608(2) 0.0299(11) Uani 1 d . . .
C3 C 0.3536(6) 0.6781(3) 0.7978(3) 0.0400(13) Uani 1 d . . .
H3 H 0.3457 0.7326 0.7976 0.048 Uiso 1 calc R . .
C4 C 0.2745(7) 0.6296(4) 0.8342(3) 0.0497(15) Uani 1 d . . .
H4 H 0.2148 0.6510 0.8599 0.060 Uiso 1 calc R . .
C5 C 0.2829(7) 0.5487(4) 0.8329(3) 0.0510(17) Uani 1 d . . .
H5 H 0.2262 0.5154 0.8566 0.061 Uiso 1 calc R . .
C6 C 0.3719(7) 0.5168(3) 0.7979(3) 0.0464(15) Uani 1 d . . .
H6 H 0.3778 0.4620 0.7978 0.056 Uiso 1 calc R . .
C7 C 0.4519(6) 0.5651(3) 0.7632(3) 0.0371(12) Uani 1 d . . .
H7 H 0.5141 0.5429 0.7397 0.045 Uiso 1 calc R . .
C8 C 0.2053(7) 0.7345(4) 0.5880(3) 0.0444(14) Uani 1 d . . .
H8 H 0.2076 0.7591 0.6366 0.053 Uiso 1 calc R . .
C9 C 0.1936(8) 0.6466(4) 0.5994(3) 0.0515(16) Uani 1 d . . .
H9A H 0.1224 0.6326 0.6265 0.077 Uiso 1 calc R . .
H9B H 0.2811 0.6318 0.6271 0.077 Uiso 1 calc R . .
H9C H 0.1700 0.6188 0.5520 0.077 Uiso 1 calc R . .
C10 C 0.0774(8) 0.7577(5) 0.5381(4) 0.068(2) Uani 1 d . . .
H10A H 0.0716 0.7372 0.4887 0.101 Uiso 1 calc R . .
H10B H 0.0805 0.8148 0.5375 0.101 Uiso 1 calc R . .
H10C H -0.0028 0.7361 0.5556 0.101 Uiso 1 calc R . .
C11 C 0.4178(8) 0.7051(4) 0.4978(3) 0.0490(16) Uani 1 d . . .
H11 H 0.4945 0.7347 0.4804 0.059 Uiso 1 calc R . .
C12 C 0.4714(8) 0.6295(4) 0.5271(3) 0.0512(16) Uani 1 d . . .
H12A H 0.3976 0.5957 0.5410 0.077 Uiso 1 calc R . .
H12B H 0.5461 0.6412 0.5699 0.077 Uiso 1 calc R . .
H12C H 0.5051 0.6029 0.4895 0.077 Uiso 1 calc R . .
C13 C 0.2987(9) 0.6900(4) 0.4292(3) 0.066(2) Uani 1 d . . .
H13A H 0.3316 0.6645 0.3906 0.100 Uiso 1 calc R . .
H13B H 0.2660 0.7399 0.4122 0.100 Uiso 1 calc R . .
H13C H 0.2238 0.6561 0.4419 0.100 Uiso 1 calc R . .
C14 C 0.3346(7) 0.8615(3) 0.5140(3) 0.0443(14) Uani 1 d . . .
H14 H 0.2442 0.8492 0.4795 0.053 Uiso 1 calc R . .
C15 C 0.4365(8) 0.8908(4) 0.4680(3) 0.0575(18) Uani 1 d . . .
H15A H 0.4124 0.9409 0.4470 0.086 Uiso 1 calc R . .
H15B H 0.4334 0.8525 0.4288 0.086 Uiso 1 calc R . .
H15C H 0.5288 0.8978 0.4989 0.086 Uiso 1 calc R . .
C16 C 0.3172(8) 0.9275(4) 0.5660(3) 0.0524(16) Uani 1 d . . .
H16A H 0.4048 0.9431 0.5996 0.079 Uiso 1 calc R . .
H16B H 0.2493 0.9089 0.5938 0.079 Uiso 1 calc R . .
H16C H 0.2866 0.9725 0.5376 0.079 Uiso 1 calc R . .
C17 C 0.6933(6) 0.8156(3) 0.8744(2) 0.0356(12) Uani 1 d . . .
H17 H 0.6481 0.7611 0.8640 0.043 Uiso 1 calc R . .
C18 C 0.5847(7) 0.8627(4) 0.8944(3) 0.0515(17) Uani 1 d . . .
H18A H 0.5451 0.8355 0.9317 0.077 Uiso 1 calc R . .
H18B H 0.5126 0.8682 0.8510 0.077 Uiso 1 calc R . .
H18C H 0.6268 0.9146 0.9133 0.077 Uiso 1 calc R . .
C19 C 0.8089(7) 0.8099(4) 0.9403(3) 0.0500(16) Uani 1 d . . .
H19A H 0.8558 0.8621 0.9545 0.075 Uiso 1 calc R . .
H19B H 0.8737 0.7759 0.9281 0.075 Uiso 1 calc R . .
H19C H 0.7718 0.7880 0.9807 0.075 Uiso 1 calc R . .
C20 C 0.7807(7) 0.9533(3) 0.7849(3) 0.0480(15) Uani 1 d . . .
H20 H 0.8307 0.9603 0.7445 0.058 Uiso 1 calc R . .
C21 C 0.8827(8) 0.9882(4) 0.8522(4) 0.0569(18) Uani 1 d . . .
H21A H 0.9081 1.0435 0.8447 0.085 Uiso 1 calc R . .
H21B H 0.9645 0.9602 0.8606 0.085 Uiso 1 calc R . .
H21C H 0.8411 0.9834 0.8947 0.085 Uiso 1 calc R . .
C22 C 0.6617(9) 0.9991(4) 0.7628(4) 0.067(2) Uani 1 d . . .
H22A H 0.6052 0.9938 0.7991 0.101 Uiso 1 calc R . .
H22B H 0.6073 0.9794 0.7153 0.101 Uiso 1 calc R . .
H22C H 0.6940 1.0543 0.7594 0.101 Uiso 1 calc R . .
C23 C 0.9074(6) 0.8079(4) 0.7926(3) 0.0495(15) Uani 1 d . . .
H23 H 0.9650 0.8228 0.8420 0.059 Uiso 1 calc R . .
C24 C 0.8851(8) 0.7175(4) 0.7884(4) 0.066(2) Uani 1 d . . .
H24A H 0.8351 0.7001 0.7394 0.099 Uiso 1 calc R . .
H24B H 0.8324 0.6989 0.8241 0.099 Uiso 1 calc R . .
H24C H 0.9738 0.6964 0.7991 0.099 Uiso 1 calc R . .
C25 C 0.9869(8) 0.8401(6) 0.7378(4) 0.075(2) Uani 1 d . . .
H25A H 1.0831 0.8313 0.7544 0.112 Uiso 1 calc R . .
H25B H 0.9791 0.8962 0.7332 0.112 Uiso 1 calc R . .
H25C H 0.9498 0.8134 0.6905 0.112 Uiso 1 calc R . .
B1 B 1.0452(5) 1.2800(3) 0.8133(2) 0.0205(10) Uani 1 d . . .
C26 C 1.1511(5) 1.3230(2) 0.8849(2) 0.0211(9) Uani 1 d . . .
C27 C 1.2931(5) 1.3268(2) 0.8914(2) 0.0212(9) Uani 1 d . . .
H27 H 1.3267 1.3037 0.8538 0.025 Uiso 1 calc R . .
C28 C 1.3868(5) 1.3631(2) 0.9508(2) 0.0231(9) Uani 1 d . . .
C281 C 1.5363(6) 1.3619(3) 0.9562(3) 0.0304(11) Uani 1 d . . .
F281 F 1.5820(3) 1.29692(18) 0.98704(17) 0.0417(8) Uani 1 d . . .
F282 F 1.5692(3) 1.3645(2) 0.89038(17) 0.0421(7) Uani 1 d . . .
F283 F 1.6108(3) 1.42224(19) 0.99634(19) 0.0466(8) Uani 1 d . . .
C29 C 1.3426(5) 1.3990(3) 1.0063(2) 0.0245(9) Uani 1 d . . .
H29 H 1.4059 1.4239 1.0468 0.029 Uiso 1 calc R . .
C30 C 1.2027(5) 1.3975(3) 1.0009(2) 0.0272(10) Uani 1 d . . .
C301 C 1.1526(6) 1.4379(4) 1.0602(3) 0.0415(13) Uani 1 d . . .
F301 F 1.0342(4) 1.4026(2) 1.07058(16) 0.0469(8) Uani 1 d . . .
F302 F 1.1348(4) 1.5133(2) 1.0468(2) 0.0573(10) Uani 1 d . . .
F303 F 1.2435(4) 1.4387(3) 1.12396(17) 0.0681(12) Uani 1 d . . .
C31 C 1.1086(5) 1.3621(3) 0.9410(2) 0.0232(9) Uani 1 d . . .
H31 H 1.0138 1.3644 0.9379 0.028 Uiso 1 calc R . .
C32 C 0.8960(5) 1.2521(2) 0.8309(2) 0.0193(8) Uani 1 d . . .
C33 C 0.8873(5) 1.2174(3) 0.8977(2) 0.0222(9) Uani 1 d . . .
H33 H 0.9687 1.2146 0.9338 0.027 Uiso 1 calc R . .
C34 C 0.7636(5) 1.1872(3) 0.9123(2) 0.0245(10) Uani 1 d . . .
C341 C 0.7656(6) 1.1525(3) 0.9862(3) 0.0331(12) Uani 1 d . . .
F341 F 0.8509(4) 1.0962(2) 0.99944(18) 0.0568(11) Uani 1 d . . .
F342 F 0.8131(4) 1.2046(2) 1.04072(15) 0.0459(8) Uani 1 d . . .
F343 F 0.6427(4) 1.1231(2) 0.99319(17) 0.0546(10) Uani 1 d . . .
C35 C 0.6431(5) 1.1900(3) 0.8623(2) 0.0251(10) Uani 1 d . . .
H35 H 0.5585 1.1702 0.8730 0.030 Uiso 1 calc R . .
C36 C 0.6484(5) 1.2231(3) 0.7949(2) 0.0241(9) Uani 1 d . . .
C361 C 0.5204(6) 1.2262(4) 0.7389(3) 0.0426(14) Uani 1 d . . .
F361 F 0.4095(4) 1.2175(3) 0.76206(19) 0.0690(13) Uani 1 d . . .
F362 F 0.5190(7) 1.1988(8) 0.6783(3) 0.108(5) Uani 0.689(5) d P A 1
F363 F 0.5065(7) 1.3067(4) 0.7210(4) 0.084(3) Uani 0.689(5) d P A 1
F365 F 0.4788(16) 1.1457(17) 0.7041(8) 0.108(5) Uani 0.311(5) d P A 2
F366 F 0.5286(18) 1.2618(12) 0.6805(12) 0.084(3) Uani 0.311(5) d P A 2
C37 C 0.7720(5) 1.2531(2) 0.7800(2) 0.0196(9) Uani 1 d . . .
H37 H 0.7726 1.2750 0.7338 0.024 Uiso 1 calc R . .
C38 C 1.0367(5) 1.3435(3) 0.7477(2) 0.0205(9) Uani 1 d . . .
C39 C 0.9499(5) 1.4030(2) 0.7411(2) 0.0214(9) Uani 1 d . . .
H39 H 0.8938 1.4066 0.7753 0.026 Uiso 1 calc R . .
C40 C 0.9435(5) 1.4571(2) 0.6856(2) 0.0255(10) Uani 1 d . . .
C401 C 0.8440(7) 1.5169(3) 0.6787(3) 0.0406(14) Uani 1 d . . .
F401 F 0.8814(9) 1.5858(3) 0.6495(4) 0.066(2) Uani 0.689(5) d P A 1
F402 F 0.7242(8) 1.4932(4) 0.6263(5) 0.098(3) Uani 0.689(5) d P A 1
F403 F 0.7898(9) 1.5300(4) 0.7341(4) 0.069(3) Uani 0.689(5) d P A 1
F404 F 0.838(2) 1.5553(7) 0.6304(11) 0.066(2) Uani 0.311(5) d P A 2
F405 F 0.736(2) 1.4909(10) 0.6862(13) 0.098(3) Uani 0.311(5) d P A 2
F406 F 0.8702(19) 1.5548(11) 0.7437(10) 0.069(3) Uani 0.311(5) d P A 2
C41 C 1.0262(6) 1.4554(3) 0.6358(2) 0.0291(11) Uani 1 d . . .
H41 H 1.0208 1.4919 0.5978 0.035 Uiso 1 calc R . .
C42 C 1.1167(5) 1.3992(3) 0.6428(2) 0.0277(10) Uani 1 d . . .
C421 C 1.2119(6) 1.3979(3) 0.5911(3) 0.0382(13) Uani 1 d . . .
F421 F 1.2392(5) 1.3263(2) 0.5762(2) 0.0621(11) Uani 1 d . . .
F422 F 1.1647(5) 1.4292(3) 0.5282(2) 0.0838(16) Uani 1 d . . .
F423 F 1.3328(5) 1.4361(3) 0.6185(2) 0.0837(15) Uani 1 d . . .
C43 C 1.1217(5) 1.3441(3) 0.6976(2) 0.0260(10) Uani 1 d . . .
H43 H 1.1846 1.3059 0.7009 0.031 Uiso 1 calc R . .
C44 C 1.0958(5) 1.1974(2) 0.7898(2) 0.0194(8) Uani 1 d . . .
C45 C 1.1760(5) 1.1513(2) 0.8395(2) 0.0204(9) Uani 1 d . . .
H45 H 1.2088 1.1701 0.8883 0.025 Uiso 1 calc R . .
C46 C 1.2094(5) 1.0788(2) 0.8196(2) 0.0216(9) Uani 1 d . . .
C461 C 1.2944(6) 1.0302(3) 0.8742(3) 0.0351(12) Uani 1 d . . .
F461 F 1.2521(4) 0.95440(15) 0.86675(15) 0.0381(7) Uani 1 d . . .
F462 F 1.4244(4) 1.0331(3) 0.8658(3) 0.0809(15) Uani 1 d . . .
F463 F 1.2997(6) 1.0511(2) 0.94193(17) 0.0856(18) Uani 1 d . . .
C47 C 1.1663(5) 1.0491(3) 0.7489(2) 0.0290(10) Uani 1 d . . .
H47 H 1.1934 1.0010 0.7349 0.035 Uiso 1 calc R . .
C48 C 1.0823(6) 1.0920(3) 0.6994(2) 0.0349(12) Uani 1 d . . .
C481 C 1.0234(9) 1.0592(4) 0.6226(3) 0.063(2) Uani 1 d . . .
F481 F 1.0465(6) 0.9877(3) 0.6125(2) 0.0941(19) Uani 1 d . . .
F482 F 0.8856(6) 1.0571(4) 0.6060(3) 0.119(3) Uani 1 d . . .
F483 F 1.0605(9) 1.1028(3) 0.5742(2) 0.131(3) Uani 1 d . . .
C49 C 1.0475(5) 1.1642(3) 0.7198(2) 0.0289(11) Uani 1 d . . .
H49 H 0.9887 1.1919 0.6847 0.035 Uiso 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'
B B 0.0013 0.0007 '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
N1 Re1 C1 97.9(2) . . yes
N1 Re1 O2 168.71(16) . . yes
C1 Re1 O2 92.69(19) . . yes
N1 Re1 O3 111.79(17) . . yes
C1 Re1 O3 150.27(19) . . yes
O2 Re1 O3 57.64(15) . . yes
N1 Re1 P1 88.21(14) . . yes
C1 Re1 P1 95.48(15) . . yes
O2 Re1 P1 87.01(11) . . yes
O3 Re1 P1 85.75(11) . . yes
N1 Re1 P2 92.95(15) . . yes
C1 Re1 P2 95.20(15) . . yes
O2 Re1 P2 89.83(11) . . yes
O3 Re1 P2 83.65(11) . . yes
P1 Re1 P2 168.99(4) . . yes
C11 P1 C14 104.4(3) . . yes
C11 P1 C8 111.8(3) . . yes
C14 P1 C8 103.6(3) . . yes
C11 P1 Re1 115.8(2) . . yes
C14 P1 Re1 112.4(2) . . yes
C8 P1 Re1 108.18(19) . . yes
C20 P2 C17 113.1(3) . . yes
C20 P2 C23 103.7(3) . . yes
C17 P2 C23 103.3(3) . . yes
C20 P2 Re1 111.4(2) . . yes
C17 P2 Re1 109.01(19) . . yes
C23 P2 Re1 116.1(2) . . yes
O1 N1 Re1 174.8(4) . . yes
O4 N2 O2 127.6(8) . . yes
O4 N2 O3 121.5(8) . . yes
O2 N2 O3 110.5(4) . . yes
N2 O2 Re1 98.2(3) . . yes
N2 O3 Re1 93.6(3) . . yes
C2 C1 Re1 142.1(4) . . yes
C2 C1 H1 109.0 . . yes
Re1 C1 H1 109.0 . . yes
C3 C2 C7 116.4(5) . . yes
C3 C2 C1 123.7(5) . . yes
C7 C2 C1 119.8(5) . . yes
C4 C3 C2 121.0(5) . . yes
C4 C3 H3 119.5 . . yes
C2 C3 H3 119.5 . . yes
C3 C4 C5 119.8(6) . . yes
C3 C4 H4 120.1 . . yes
C5 C4 H4 120.1 . . yes
C6 C5 C4 121.0(6) . . yes
C6 C5 H5 119.5 . . yes
C4 C5 H5 119.5 . . yes
C7 C6 C5 119.0(5) . . yes
C7 C6 H6 120.5 . . yes
C5 C6 H6 120.5 . . yes
C6 C7 C2 122.8(6) . . yes
C6 C7 H7 118.6 . . yes
C2 C7 H7 118.6 . . yes
C10 C8 C9 110.7(6) . . yes
C10 C8 P1 116.7(5) . . yes
C9 C8 P1 111.9(5) . . yes
C10 C8 H8 105.6 . . yes
C9 C8 H8 105.6 . . yes
P1 C8 H8 105.6 . . yes
C8 C9 H9A 109.5 . . yes
C8 C9 H9B 109.5 . . yes
H9A C9 H9B 109.5 . . yes
C8 C9 H9C 109.5 . . yes
H9A C9 H9C 109.5 . . yes
H9B C9 H9C 109.5 . . yes
C8 C10 H10A 109.5 . . yes
C8 C10 H10B 109.5 . . yes
H10A C10 H10B 109.5 . . yes
C8 C10 H10C 109.5 . . yes
H10A C10 H10C 109.5 . . yes
H10B C10 H10C 109.5 . . yes
C12 C11 C13 111.7(5) . . yes
C12 C11 P1 116.0(4) . . yes
C13 C11 P1 111.1(5) . . yes
C12 C11 H11 105.7 . . yes
C13 C11 H11 105.7 . . yes
P1 C11 H11 105.7 . . yes
C11 C12 H12A 109.5 . . yes
C11 C12 H12B 109.5 . . yes
H12A C12 H12B 109.5 . . yes
C11 C12 H12C 109.5 . . yes
H12A C12 H12C 109.5 . . yes
H12B C12 H12C 109.5 . . yes
C11 C13 H13A 109.5 . . yes
C11 C13 H13B 109.5 . . yes
H13A C13 H13B 109.5 . . yes
C11 C13 H13C 109.5 . . yes
H13A C13 H13C 109.5 . . yes
H13B C13 H13C 109.5 . . yes
C15 C14 C16 110.0(5) . . yes
C15 C14 P1 115.5(5) . . yes
C16 C14 P1 110.9(4) . . yes
C15 C14 H14 106.6 . . yes
C16 C14 H14 106.6 . . yes
P1 C14 H14 106.6 . . yes
C14 C15 H15A 109.5 . . yes
C14 C15 H15B 109.5 . . yes
H15A C15 H15B 109.5 . . yes
C14 C15 H15C 109.5 . . yes
H15A C15 H15C 109.5 . . yes
H15B C15 H15C 109.5 . . yes
C14 C16 H16A 109.5 . . yes
C14 C16 H16B 109.5 . . yes
H16A C16 H16B 109.5 . . yes
C14 C16 H16C 109.5 . . yes
H16A C16 H16C 109.5 . . yes
H16B C16 H16C 109.5 . . yes
C19 C17 C18 110.1(4) . . yes
C19 C17 P2 117.5(4) . . yes
C18 C17 P2 112.4(4) . . yes
C19 C17 H17 105.3 . . yes
C18 C17 H17 105.3 . . yes
P2 C17 H17 105.3 . . yes
C17 C18 H18A 109.5 . . yes
C17 C18 H18B 109.5 . . yes
H18A C18 H18B 109.5 . . yes
C17 C18 H18C 109.5 . . yes
H18A C18 H18C 109.5 . . yes
H18B C18 H18C 109.5 . . yes
C17 C19 H19A 109.5 . . yes
C17 C19 H19B 109.5 . . yes
H19A C19 H19B 109.5 . . yes
C17 C19 H19C 109.5 . . yes
H19A C19 H19C 109.5 . . yes
H19B C19 H19C 109.5 . . yes
C22 C20 C21 112.7(6) . . yes
C22 C20 P2 115.6(5) . . yes
C21 C20 P2 113.7(4) . . yes
C22 C20 H20 104.4 . . yes
C21 C20 H20 104.4 . . yes
P2 C20 H20 104.4 . . yes
C20 C21 H21A 109.5 . . yes
C20 C21 H21B 109.5 . . yes
H21A C21 H21B 109.5 . . yes
C20 C21 H21C 109.5 . . yes
H21A C21 H21C 109.5 . . yes
H21B C21 H21C 109.5 . . yes
C20 C22 H22A 109.5 . . yes
C20 C22 H22B 109.5 . . yes
H22A C22 H22B 109.5 . . yes
C20 C22 H22C 109.5 . . yes
H22A C22 H22C 109.5 . . yes
H22B C22 H22C 109.5 . . yes
C25 C23 C24 111.8(6) . . yes
C25 C23 P2 115.3(5) . . yes
C24 C23 P2 109.1(5) . . yes
C25 C23 H23 106.7 . . yes
C24 C23 H23 106.7 . . yes
P2 C23 H23 106.7 . . yes
C23 C24 H24A 109.5 . . yes
C23 C24 H24B 109.5 . . yes
H24A C24 H24B 109.5 . . yes
C23 C24 H24C 109.5 . . yes
H24A C24 H24C 109.5 . . yes
H24B C24 H24C 109.5 . . yes
C23 C25 H25A 109.5 . . yes
C23 C25 H25B 109.5 . . yes
H25A C25 H25B 109.5 . . yes
C23 C25 H25C 109.5 . . yes
H25A C25 H25C 109.5 . . yes
H25B C25 H25C 109.5 . . yes
C32 B1 C26 111.6(3) . . yes
C32 B1 C44 102.9(4) . . yes
C26 B1 C44 112.2(3) . . yes
C32 B1 C38 112.8(3) . . yes
C26 B1 C38 105.9(4) . . yes
C44 B1 C38 111.5(3) . . yes
C27 C26 C31 115.4(4) . . yes
C27 C26 B1 120.8(3) . . yes
C31 C26 B1 123.7(4) . . yes
C28 C27 C26 122.8(4) . . yes
C28 C27 H27 118.6 . . yes
C26 C27 H27 118.6 . . yes
C29 C28 C27 120.7(4) . . yes
C29 C28 C281 119.1(4) . . yes
C27 C28 C281 120.2(4) . . yes
F281 C281 F283 106.4(4) . . yes
F281 C281 F282 106.4(4) . . yes
F283 C281 F282 106.7(4) . . yes
F281 C281 C28 111.9(4) . . yes
F283 C281 C28 112.6(4) . . yes
F282 C281 C28 112.4(4) . . yes
C28 C29 C30 118.0(4) . . yes
C28 C29 H29 121.0 . . yes
C30 C29 H29 121.0 . . yes
C29 C30 C31 121.5(4) . . yes
C29 C30 C301 118.7(4) . . yes
C31 C30 C301 119.8(5) . . yes
F301 C301 F303 107.3(5) . . yes
F301 C301 F302 107.5(5) . . yes
F303 C301 F302 105.4(5) . . yes
F301 C301 C30 112.1(5) . . yes
F303 C301 C30 110.9(5) . . yes
F302 C301 C30 113.1(5) . . yes
C30 C31 C26 121.5(4) . . yes
C30 C31 H31 119.2 . . yes
C26 C31 H31 119.2 . . yes
C37 C32 C33 115.7(4) . . yes
C37 C32 B1 123.8(3) . . yes
C33 C32 B1 120.2(4) . . yes
C34 C33 C32 122.0(4) . . yes
C34 C33 H33 119.0 . . yes
C32 C33 H33 119.0 . . yes
C35 C34 C33 121.4(4) . . yes
C35 C34 C341 120.9(4) . . yes
C33 C34 C341 117.7(4) . . yes
F343 C341 F342 106.9(4) . . yes
F343 C341 F341 108.9(4) . . yes
F342 C341 F341 104.3(4) . . yes
F343 C341 C34 112.4(4) . . yes
F342 C341 C34 112.6(4) . . yes
F341 C341 C34 111.3(4) . . yes
C34 C35 C36 118.0(4) . . yes
C34 C35 H35 121.0 . . yes
C36 C35 H35 121.0 . . yes
C37 C36 C35 120.8(4) . . yes
C37 C36 C361 119.6(4) . . yes
C35 C36 C361 119.6(4) . . yes
F362 C361 F366 51.0(10) . . yes
F362 C361 F361 118.0(7) . . yes
F366 C361 F361 122.2(10) . . yes
F362 C361 F363 99.7(7) . . yes
F366 C361 F363 49.7(11) . . yes
F361 C361 F363 93.6(6) . . yes
F362 C361 C36 116.3(5) . . yes
F366 C361 C36 117.5(9) . . yes
F361 C361 C36 115.9(4) . . yes
F363 C361 C36 108.2(5) . . yes
F362 C361 F365 46.9(8) . . yes
F366 C361 F365 96.7(12) . . yes
F361 C361 F365 86.6(8) . . yes
F363 C361 F365 139.3(9) . . yes
C36 C361 F365 108.1(8) . . yes
C36 C37 C32 122.1(4) . . yes
C36 C37 H37 118.9 . . yes
C32 C37 H37 118.9 . . yes
C39 C38 C43 115.9(4) . . yes
C39 C38 B1 121.9(3) . . yes
C43 C38 B1 122.1(4) . . yes
C40 C39 C38 121.8(4) . . yes
C40 C39 H39 119.1 . . yes
C38 C39 H39 119.1 . . yes
C41 C40 C39 121.1(4) . . yes
C41 C40 C401 119.2(4) . . yes
C39 C40 C401 119.7(4) . . yes
F404 C401 F405 112.6(16) . . yes
F404 C401 F403 124.3(10) . . yes
F405 C401 F403 53.7(10) . . yes
F404 C401 F406 115.2(11) . . yes
F405 C401 F406 91.5(12) . . yes
F403 C401 F406 37.9(7) . . yes
F404 C401 F401 30.5(11) . . yes
F405 C401 F401 129.6(10) . . yes
F403 C401 F401 110.2(6) . . yes
F406 C401 F401 87.8(9) . . yes
F404 C401 F402 70.5(12) . . yes
F405 C401 F402 49.9(12) . . yes
F403 C401 F402 99.2(7) . . yes
F406 C401 F402 134.2(9) . . yes
F401 C401 F402 98.9(7) . . yes
F404 C401 C40 116.1(10) . . yes
F405 C401 C40 112.8(8) . . yes
F403 C401 C40 118.5(5) . . yes
F406 C401 C40 106.0(8) . . yes
F401 C401 C40 115.8(6) . . yes
F402 C401 C40 111.2(5) . . yes
C42 C41 C40 118.2(4) . . yes
C42 C41 H41 120.9 . . yes
C40 C41 H41 120.9 . . yes
C41 C42 C43 120.7(4) . . yes
C41 C42 C421 119.4(4) . . yes
C43 C42 C421 119.8(5) . . yes
F422 C421 F423 106.7(5) . . yes
F422 C421 F421 106.5(5) . . yes
F423 C421 F421 104.5(5) . . yes
F422 C421 C42 113.1(5) . . yes
F423 C421 C42 112.1(4) . . yes
F421 C421 C42 113.3(4) . . yes
C42 C43 C38 122.1(4) . . yes
C42 C43 H43 119.0 . . yes
C38 C43 H43 119.0 . . yes
C49 C44 C45 115.3(4) . . yes
C49 C44 B1 121.3(4) . . yes
C45 C44 B1 123.0(4) . . yes
C46 C45 C44 122.2(4) . . yes
C46 C45 H45 118.9 . . yes
C44 C45 H45 118.9 . . yes
C47 C46 C45 121.4(4) . . yes
C47 C46 C461 117.6(4) . . yes
C45 C46 C461 121.0(4) . . yes
F463 C461 F461 107.3(4) . . yes
F463 C461 F462 107.1(5) . . yes
F461 C461 F462 103.1(4) . . yes
F463 C461 C46 113.5(4) . . yes
F461 C461 C46 113.1(4) . . yes
F462 C461 C46 112.0(4) . . yes
C46 C47 C48 117.7(4) . . yes
C46 C47 H47 121.2 . . yes
C48 C47 H47 121.2 . . yes
C47 C48 C49 120.7(4) . . yes
C47 C48 C481 119.9(4) . . yes
C49 C48 C481 119.4(4) . . yes
F483 C481 F481 110.4(6) . . yes
F483 C481 F482 103.7(6) . . yes
F481 C481 F482 104.2(7) . . yes
F483 C481 C48 112.4(7) . . yes
F481 C481 C48 114.2(5) . . yes
F482 C481 C48 111.1(6) . . yes
C44 C49 C48 122.6(4) . . yes
C44 C49 H49 118.7 . . yes
C48 C49 H49 118.7 . . yes
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 N1 1.762(4) . yes
Re1 C1 1.916(5) . yes
Re1 O2 2.167(4) . yes
Re1 O3 2.260(4) . yes
Re1 P1 2.5146(14) . yes
Re1 P2 2.5378(14) . yes
P1 C11 1.843(6) . yes
P1 C14 1.864(5) . yes
P1 C8 1.883(7) . yes
P2 C20 1.834(6) . yes
P2 C17 1.861(5) . yes
P2 C23 1.866(6) . yes
N1 O1 1.179(5) . yes
N2 O4 1.155(10) . yes
N2 O2 1.296(7) . yes
N2 O3 1.304(7) . yes
C1 C2 1.438(7) . yes
C1 H1 0.9500 . yes
C2 C3 1.413(7) . yes
C2 C7 1.428(7) . yes
C3 C4 1.383(8) . yes
C3 H3 0.9500 . yes
C4 C5 1.404(9) . yes
C4 H4 0.9500 . yes
C5 C6 1.376(10) . yes
C5 H5 0.9500 . yes
C6 C7 1.369(8) . yes
C6 H6 0.9500 . yes
C7 H7 0.9500 . yes
C8 C10 1.512(9) . yes
C8 C9 1.525(8) . yes
C8 H8 1.0000 . yes
C9 H9A 0.9800 . yes
C9 H9B 0.9800 . yes
C9 H9C 0.9800 . yes
C10 H10A 0.9800 . yes
C10 H10B 0.9800 . yes
C10 H10C 0.9800 . yes
C11 C12 1.518(9) . yes
C11 C13 1.561(9) . yes
C11 H11 1.0000 . yes
C12 H12A 0.9800 . yes
C12 H12B 0.9800 . yes
C12 H12C 0.9800 . yes
C13 H13A 0.9800 . yes
C13 H13B 0.9800 . yes
C13 H13C 0.9800 . yes
C14 C15 1.534(9) . yes
C14 C16 1.542(9) . yes
C14 H14 1.0000 . yes
C15 H15A 0.9800 . yes
C15 H15B 0.9800 . yes
C15 H15C 0.9800 . yes
C16 H16A 0.9800 . yes
C16 H16B 0.9800 . yes
C16 H16C 0.9800 . yes
C17 C19 1.517(7) . yes
C17 C18 1.534(8) . yes
C17 H17 1.0000 . yes
C18 H18A 0.9800 . yes
C18 H18B 0.9800 . yes
C18 H18C 0.9800 . yes
C19 H19A 0.9800 . yes
C19 H19B 0.9800 . yes
C19 H19C 0.9800 . yes
C20 C22 1.486(10) . yes
C20 C21 1.526(9) . yes
C20 H20 1.0000 . yes
C21 H21A 0.9800 . yes
C21 H21B 0.9800 . yes
C21 H21C 0.9800 . yes
C22 H22A 0.9800 . yes
C22 H22B 0.9800 . yes
C22 H22C 0.9800 . yes
C23 C25 1.513(10) . yes
C23 C24 1.548(10) . yes
C23 H23 1.0000 . yes
C24 H24A 0.9800 . yes
C24 H24B 0.9800 . yes
C24 H24C 0.9800 . yes
C25 H25A 0.9800 . yes
C25 H25B 0.9800 . yes
C25 H25C 0.9800 . yes
B1 C32 1.637(7) . yes
B1 C26 1.646(7) . yes
B1 C44 1.646(6) . yes
B1 C38 1.649(6) . yes
C26 C27 1.405(7) . yes
C26 C31 1.413(6) . yes
C27 C28 1.396(6) . yes
C27 H27 0.9500 . yes
C28 C29 1.386(6) . yes
C28 C281 1.492(7) . yes
C281 F281 1.339(5) . yes
C281 F283 1.343(6) . yes
C281 F282 1.349(6) . yes
C29 C30 1.390(7) . yes
C29 H29 0.9500 . yes
C30 C31 1.399(7) . yes
C30 C301 1.514(6) . yes
C301 F301 1.340(7) . yes
C301 F303 1.341(6) . yes
C301 F302 1.344(7) . yes
C31 H31 0.9500 . yes
C32 C37 1.401(6) . yes
C32 C33 1.412(5) . yes
C33 C34 1.388(7) . yes
C33 H33 0.9500 . yes
C34 C35 1.371(7) . yes
C34 C341 1.514(5) . yes
C341 F343 1.325(6) . yes
C341 F342 1.332(7) . yes
C341 F341 1.346(5) . yes
C35 C36 1.403(6) . yes
C35 H35 0.9500 . yes
C36 C37 1.388(6) . yes
C36 C361 1.484(7) . yes
C361 F362 1.228(8) . yes
C361 F366 1.277(19) . yes
C361 F361 1.282(6) . yes
C361 F363 1.441(9) . yes
C361 F365 1.51(3) . yes
C37 H37 0.9500 . yes
C38 C39 1.400(6) . yes
C38 C43 1.405(6) . yes
C39 C40 1.398(6) . yes
C39 H39 0.9500 . yes
C40 C41 1.386(7) . yes
C40 C401 1.494(7) . yes
C401 F404 1.121(17) . yes
C401 F405 1.17(2) . yes
C401 F403 1.305(8) . yes
C401 F406 1.34(2) . yes
C401 F401 1.364(7) . yes
C401 F402 1.407(10) . yes
C41 C42 1.381(7) . yes
C41 H41 0.9500 . yes
C42 C43 1.400(6) . yes
C42 C421 1.509(7) . yes
C421 F422 1.316(6) . yes
C421 F423 1.323(7) . yes
C421 F421 1.330(7) . yes
C43 H43 0.9500 . yes
C44 C49 1.398(6) . yes
C44 C45 1.402(6) . yes
C45 C46 1.394(6) . yes
C45 H45 0.9500 . yes
C46 C47 1.383(6) . yes
C46 C461 1.502(6) . yes
C461 F463 1.311(6) . yes
C461 F461 1.329(6) . yes
C461 F462 1.350(7) . yes
C47 C48 1.385(6) . yes
C47 H47 0.9500 . yes
C48 C49 1.399(6) . yes
C48 C481 1.519(8) . yes
C481 F483 1.277(9) . yes
C481 F481 1.296(7) . yes
C481 F482 1.353(10) . yes
C49 H49 0.9500 . yes
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
N1 Re1 P1 C11 -167.8(3) . . . . yes
C1 Re1 P1 C11 -70.0(3) . . . . yes
O2 Re1 P1 C11 22.4(3) . . . . yes
O3 Re1 P1 C11 80.2(3) . . . . yes
P2 Re1 P1 C11 95.9(3) . . . . yes
N1 Re1 P1 C14 72.3(3) . . . . yes
C1 Re1 P1 C14 170.1(3) . . . . yes
O2 Re1 P1 C14 -97.5(3) . . . . yes
O3 Re1 P1 C14 -39.7(3) . . . . yes
P2 Re1 P1 C14 -23.9(4) . . . . yes
N1 Re1 P1 C8 -41.5(2) . . . . yes
C1 Re1 P1 C8 56.3(3) . . . . yes
O2 Re1 P1 C8 148.7(2) . . . . yes
O3 Re1 P1 C8 -153.5(2) . . . . yes
P2 Re1 P1 C8 -137.8(3) . . . . yes
N1 Re1 P2 C20 -72.1(3) . . . . yes
C1 Re1 P2 C20 -170.4(3) . . . . yes
O2 Re1 P2 C20 96.9(3) . . . . yes
O3 Re1 P2 C20 39.5(3) . . . . yes
P1 Re1 P2 C20 23.7(4) . . . . yes
N1 Re1 P2 C17 53.4(2) . . . . yes
C1 Re1 P2 C17 -44.9(2) . . . . yes
O2 Re1 P2 C17 -137.6(2) . . . . yes
O3 Re1 P2 C17 165.0(2) . . . . yes
P1 Re1 P2 C17 149.2(3) . . . . yes
N1 Re1 P2 C23 169.5(3) . . . . yes
C1 Re1 P2 C23 71.3(3) . . . . yes
O2 Re1 P2 C23 -21.4(3) . . . . yes
O3 Re1 P2 C23 -78.9(3) . . . . yes
P1 Re1 P2 C23 -94.7(3) . . . . yes
C1 Re1 N1 O1 -151(5) . . . . yes
O2 Re1 N1 O1 10(5) . . . . yes
O3 Re1 N1 O1 29(5) . . . . yes
P1 Re1 N1 O1 -55(5) . . . . yes
P2 Re1 N1 O1 114(5) . . . . yes
O4 N2 O2 Re1 -170.1(10) . . . . yes
O3 N2 O2 Re1 2.4(5) . . . . yes
N1 Re1 O2 N2 20.2(11) . . . . yes
C1 Re1 O2 N2 -179.3(4) . . . . yes
O3 Re1 O2 N2 -1.5(3) . . . . yes
P1 Re1 O2 N2 85.3(3) . . . . yes
P2 Re1 O2 N2 -84.1(3) . . . . yes
O4 N2 O3 Re1 170.8(9) . . . . yes
O2 N2 O3 Re1 -2.3(5) . . . . yes
N1 Re1 O3 N2 -174.0(3) . . . . yes
C1 Re1 O3 N2 6.0(5) . . . . yes
O2 Re1 O3 N2 1.5(3) . . . . yes
P1 Re1 O3 N2 -87.6(3) . . . . yes
P2 Re1 O3 N2 95.3(3) . . . . yes
N1 Re1 C1 C2 -0.8(6) . . . . yes
O2 Re1 C1 C2 -177.0(6) . . . . yes
O3 Re1 C1 C2 179.3(5) . . . . yes
P1 Re1 C1 C2 -89.7(6) . . . . yes
P2 Re1 C1 C2 93.0(6) . . . . yes
Re1 C1 C2 C3 -5.5(9) . . . . yes
Re1 C1 C2 C7 169.9(5) . . . . yes
C7 C2 C3 C4 0.2(8) . . . . yes
C1 C2 C3 C4 175.7(5) . . . . yes
C2 C3 C4 C5 -1.7(9) . . . . yes
C3 C4 C5 C6 2.1(9) . . . . yes
C4 C5 C6 C7 -0.8(9) . . . . yes
C5 C6 C7 C2 -0.9(9) . . . . yes
C3 C2 C7 C6 1.2(8) . . . . yes
C1 C2 C7 C6 -174.6(5) . . . . yes
C11 P1 C8 C10 -85.4(6) . . . . yes
C14 P1 C8 C10 26.5(6) . . . . yes
Re1 P1 C8 C10 146.0(5) . . . . yes
C11 P1 C8 C9 43.4(5) . . . . yes
C14 P1 C8 C9 155.3(4) . . . . yes
Re1 P1 C8 C9 -85.2(4) . . . . yes
C14 P1 C11 C12 172.6(5) . . . . yes
C8 P1 C11 C12 -76.0(6) . . . . yes
Re1 P1 C11 C12 48.4(6) . . . . yes
C14 P1 C11 C13 -58.5(5) . . . . yes
C8 P1 C11 C13 52.9(5) . . . . yes
Re1 P1 C11 C13 177.4(4) . . . . yes
C11 P1 C14 C15 -44.9(5) . . . . yes
C8 P1 C14 C15 -162.1(5) . . . . yes
Re1 P1 C14 C15 81.4(5) . . . . yes
C11 P1 C14 C16 -170.9(5) . . . . yes
C8 P1 C14 C16 72.0(5) . . . . yes
Re1 P1 C14 C16 -44.6(5) . . . . yes
C20 P2 C17 C19 -79.4(5) . . . . yes
C23 P2 C17 C19 32.1(5) . . . . yes
Re1 P2 C17 C19 156.1(4) . . . . yes
C20 P2 C17 C18 49.9(5) . . . . yes
C23 P2 C17 C18 161.4(5) . . . . yes
Re1 P2 C17 C18 -74.6(5) . . . . yes
C17 P2 C20 C22 -83.1(6) . . . . yes
C23 P2 C20 C22 165.6(5) . . . . yes
Re1 P2 C20 C22 40.1(6) . . . . yes
C17 P2 C20 C21 49.6(6) . . . . yes
C23 P2 C20 C21 -61.6(6) . . . . yes
Re1 P2 C20 C21 172.8(4) . . . . yes
C20 P2 C23 C25 -48.2(6) . . . . yes
C17 P2 C23 C25 -166.4(5) . . . . yes
Re1 P2 C23 C25 74.3(6) . . . . yes
C20 P2 C23 C24 -175.0(5) . . . . yes
C17 P2 C23 C24 66.8(5) . . . . yes
Re1 P2 C23 C24 -52.4(5) . . . . yes
C32 B1 C26 C27 157.5(4) . . . . yes
C44 B1 C26 C27 42.6(5) . . . . yes
C38 B1 C26 C27 -79.3(4) . . . . yes
C32 B1 C26 C31 -26.3(5) . . . . yes
C44 B1 C26 C31 -141.2(4) . . . . yes
C38 B1 C26 C31 96.9(4) . . . . yes
C31 C26 C27 C28 3.1(6) . . . . yes
B1 C26 C27 C28 179.6(4) . . . . yes
C26 C27 C28 C29 -1.2(6) . . . . yes
C26 C27 C28 C281 177.1(4) . . . . yes
C29 C28 C281 F281 92.8(5) . . . . yes
C27 C28 C281 F281 -85.6(5) . . . . yes
C29 C28 C281 F283 -27.0(6) . . . . yes
C27 C28 C281 F283 154.6(4) . . . . yes
C29 C28 C281 F282 -147.6(4) . . . . yes
C27 C28 C281 F282 34.0(6) . . . . yes
C27 C28 C29 C30 0.2(6) . . . . yes
C281 C28 C29 C30 -178.2(4) . . . . yes
C28 C29 C30 C31 -1.1(6) . . . . yes
C28 C29 C30 C301 -178.7(4) . . . . yes
C29 C30 C301 F301 -148.6(4) . . . . yes
C31 C30 C301 F301 33.9(7) . . . . yes
C29 C30 C301 F303 -28.5(7) . . . . yes
C31 C30 C301 F303 153.9(5) . . . . yes
C29 C30 C301 F302 89.7(6) . . . . yes
C31 C30 C301 F302 -87.9(6) . . . . yes
C29 C30 C31 C26 3.1(7) . . . . yes
C301 C30 C31 C26 -179.3(4) . . . . yes
C27 C26 C31 C30 -4.0(6) . . . . yes
B1 C26 C31 C30 179.7(4) . . . . yes
C26 B1 C32 C37 144.9(4) . . . . yes
C44 B1 C32 C37 -94.6(4) . . . . yes
C38 B1 C32 C37 25.7(6) . . . . yes
C26 B1 C32 C33 -41.9(5) . . . . yes
C44 B1 C32 C33 78.6(4) . . . . yes
C38 B1 C32 C33 -161.1(4) . . . . yes
C37 C32 C33 C34 -0.9(6) . . . . yes
B1 C32 C33 C34 -174.6(4) . . . . yes
C32 C33 C34 C35 -0.3(7) . . . . yes
C32 C33 C34 C341 -179.0(4) . . . . yes
C35 C34 C341 F343 3.5(6) . . . . yes
C33 C34 C341 F343 -177.9(4) . . . . yes
C35 C34 C341 F342 -117.3(5) . . . . yes
C33 C34 C341 F342 61.3(5) . . . . yes
C35 C34 C341 F341 125.9(5) . . . . yes
C33 C34 C341 F341 -55.4(6) . . . . yes
C33 C34 C35 C36 1.3(7) . . . . yes
C341 C34 C35 C36 179.9(4) . . . . yes
C34 C35 C36 C37 -1.1(7) . . . . yes
C34 C35 C36 C361 179.1(5) . . . . yes
C37 C36 C361 F362 52.8(10) . . . . yes
C35 C36 C361 F362 -127.4(9) . . . . yes
C37 C36 C361 F366 -4.9(15) . . . . yes
C35 C36 C361 F366 174.9(14) . . . . yes
C37 C36 C361 F361 -161.9(5) . . . . yes
C35 C36 C361 F361 18.0(8) . . . . yes
C37 C36 C361 F363 -58.3(7) . . . . yes
C35 C36 C361 F363 121.5(6) . . . . yes
C37 C36 C361 F365 103.0(9) . . . . yes
C35 C36 C361 F365 -77.1(9) . . . . yes
C35 C36 C37 C32 -0.2(7) . . . . yes
C361 C36 C37 C32 179.7(5) . . . . yes
C33 C32 C37 C36 1.1(6) . . . . yes
B1 C32 C37 C36 174.6(4) . . . . yes
C32 B1 C38 C39 39.2(6) . . . . yes
C26 B1 C38 C39 -83.2(5) . . . . yes
C44 B1 C38 C39 154.5(4) . . . . yes
C32 B1 C38 C43 -144.5(4) . . . . yes
C26 B1 C38 C43 93.1(5) . . . . yes
C44 B1 C38 C43 -29.3(6) . . . . yes
C43 C38 C39 C40 3.2(7) . . . . yes
B1 C38 C39 C40 179.6(4) . . . . yes
C38 C39 C40 C41 -1.9(7) . . . . yes
C38 C39 C40 C401 176.9(5) . . . . yes
C41 C40 C401 F404 3.7(14) . . . . yes
C39 C40 C401 F404 -175.1(13) . . . . yes
C41 C40 C401 F405 135.7(13) . . . . yes
C39 C40 C401 F405 -43.1(15) . . . . yes
C41 C40 C401 F403 -164.5(7) . . . . yes
C39 C40 C401 F403 16.7(10) . . . . yes
C41 C40 C401 F406 -125.7(9) . . . . yes
C39 C40 C401 F406 55.5(10) . . . . yes
C41 C40 C401 F401 -30.3(8) . . . . yes
C39 C40 C401 F401 150.9(6) . . . . yes
C41 C40 C401 F402 81.6(8) . . . . yes
C39 C40 C401 F402 -97.2(7) . . . . yes
C39 C40 C41 C42 -0.7(7) . . . . yes
C401 C40 C41 C42 -179.5(5) . . . . yes
C40 C41 C42 C43 1.8(8) . . . . yes
C40 C41 C42 C421 -177.6(5) . . . . yes
C41 C42 C421 F422 -25.6(8) . . . . yes
C43 C42 C421 F422 155.0(5) . . . . yes
C41 C42 C421 F423 95.0(6) . . . . yes
C43 C42 C421 F423 -84.4(6) . . . . yes
C41 C42 C421 F421 -147.0(5) . . . . yes
C43 C42 C421 F421 33.6(7) . . . . yes
C41 C42 C43 C38 -0.4(8) . . . . yes
C421 C42 C43 C38 179.1(5) . . . . yes
C39 C38 C43 C42 -2.1(7) . . . . yes
B1 C38 C43 C42 -178.5(4) . . . . yes
C32 B1 C44 C49 80.0(5) . . . . yes
C26 B1 C44 C49 -159.9(4) . . . . yes
C38 B1 C44 C49 -41.2(6) . . . . yes
C32 B1 C44 C45 -92.4(5) . . . . yes
C26 B1 C44 C45 27.7(6) . . . . yes
C38 B1 C44 C45 146.4(4) . . . . yes
C49 C44 C45 C46 2.3(7) . . . . yes
B1 C44 C45 C46 175.1(4) . . . . yes
C44 C45 C46 C47 1.0(7) . . . . yes
C44 C45 C46 C461 -179.4(5) . . . . yes
C47 C46 C461 F463 -162.5(5) . . . . yes
C45 C46 C461 F463 17.8(7) . . . . yes
C47 C46 C461 F461 -40.0(7) . . . . yes
C45 C46 C461 F461 140.4(5) . . . . yes
C47 C46 C461 F462 76.0(6) . . . . yes
C45 C46 C461 F462 -103.6(6) . . . . yes
C45 C46 C47 C48 -3.5(8) . . . . yes
C461 C46 C47 C48 176.8(5) . . . . yes
C46 C47 C48 C49 2.6(8) . . . . yes
C46 C47 C48 C481 -175.4(6) . . . . yes
C47 C48 C481 F483 -119.5(7) . . . . yes
C49 C48 C481 F483 62.4(9) . . . . yes
C47 C48 C481 F481 7.2(11) . . . . yes
C49 C48 C481 F481 -170.8(7) . . . . yes
C47 C48 C481 F482 124.8(6) . . . . yes
C49 C48 C481 F482 -53.3(9) . . . . yes
C45 C44 C49 C48 -3.3(7) . . . . yes
B1 C44 C49 C48 -176.2(5) . . . . yes
C47 C48 C49 C44 0.8(9) . . . . yes
C481 C48 C49 C44 178.9(6) . . . . yes
