Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007
data_global
_journal_name_full 'Dalton Trans.'
_journal_coden_Cambridge 0222
_audit_creation_method
;
manual editing of the CIF file
created by SHELXTL Ver. 6.14
and processed with modiCIfer-09152005.
;
_publ_contact_author_name 'Yufit, Dmitry S.'
_publ_contact_author_address
;
Chemistry Department,
University of Durham,
South Rd.,
Durham
DH1 3LE
UK
;
_publ_contact_author_phone '0191 334 2004'
_publ_contact_author_fax '0191 384 4737'
_publ_contact_author_email d.s.yufit@durham.ac.uk
_publ_contact_letter
;
The CIF file contains data for the structures [1]BF4 and
[3]BF4 from the paper
The preparation and characterisation of ruthenium
cyanovinylidene complexes
by N.J.Brown, P.J.Eckert, M.A.Fox, D.S.Yufit. J.A.K.Howard
and P.J.Low
The paper will be submitted to Dalton Transactions
;
loop_
_publ_author_name
_publ_author_address
N.J.Brown
;
Chemistry Department,
University of Durham,
South Rd.,
Durham
DH1 3LE
UK
;
P.J.Eckert
;
Chemistry Department,
University of Durham,
South Rd.,
Durham
DH1 3LE
UK
;
M.A.Fox
;
Chemistry Department,
University of Durham,
South Rd.,
Durham
DH1 3LE
UK
;
D.S.Yufit
;
Chemistry Department,
University of Durham,
South Rd.,
Durham
DH1 3LE
UK
;
J.A.K.Howard
;
Chemistry Department,
University of Durham,
South Rd.,
Durham
DH1 3LE
UK
;
P.J.Low
;
Chemistry Department,
University of Durham,
South Rd.,
Durham
DH1 3LE
UK
;
_publ_section_references
;
Bruker-AXS. (2003). SADABS (Version 2006/1), SAINT
(Version 6.22),
SHELXTL (Version 6.14), and SMART
(Version 5.622). Bruker-AXS
Inc., Madison, WI, USA.
;
_publ_section_acknowledgements
;
The manuscript was prepared with program
modiCIFer to be released by University of Wisconsin-Madison.
;
#2. data
data_s032
_database_code_depnum_ccdc_archive 'CCDC 660903'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C46 H46 N P2 Ru x B F4 x O0.25 '
_chemical_formula_sum 'C46 H46 B F4 N O0.25 P2 Ru'
_chemical_formula_weight 866.66
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
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'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P 1 21/n 1 '
_symmetry_space_group_name_Hall '-P 2yn '
_symmetry_int_tables_number 14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 10.4090(2)
_cell_length_b 20.3029(4)
_cell_length_c 19.1301(4)
_cell_angle_alpha 90.00
_cell_angle_beta 91.26(1)
_cell_angle_gamma 90.00
_cell_volume 4041.85(14)
_cell_formula_units_Z 4
_cell_measurement_temperature 120(2)
_cell_measurement_reflns_used 8657
_cell_measurement_theta_min 2.25
_cell_measurement_theta_max 35.50
_exptl_crystal_description prism
_exptl_crystal_colour brown
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.24
_exptl_crystal_size_min 0.18
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.424
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1784
_exptl_absorpt_coefficient_mu 0.520
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker-AXS, 2006)
;
_exptl_absorpt_correction_T_min 0.8189
_exptl_absorpt_correction_T_max 0.9122
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 120(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type Mo-K\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker SMART CCD 6000'
_diffrn_measurement_method '0.30\% \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 57892
_diffrn_reflns_av_R_equivalents 0.0205
_diffrn_reflns_av_sigmaI/netI 0.0158
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_h_max 15
_diffrn_reflns_limit_k_min -29
_diffrn_reflns_limit_k_max 29
_diffrn_reflns_limit_l_min -27
_diffrn_reflns_limit_l_max 27
_diffrn_reflns_theta_min 1.46
_diffrn_reflns_theta_max 31.00
_reflns_number_total 12855
_reflns_number_gt 11481
_reflns_threshold_expression I>2\s(I)
_computing_data_collection 'SMART Ver. 5.630 (Bruker-AXS, 2003)'
_computing_cell_refinement 'SAINT Ver. 6.45 (Bruker-AXS, 2003)'
_computing_data_reduction 'SAINT Ver. 6.45'
_computing_structure_solution 'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_structure_refinement 'SHELXTL Ver. 6.14'
_computing_molecular_graphics 'SHELXTL Ver. 6.14'
_computing_publication_material 'SHELXTL Ver. 6.14'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 12855
_refine_ls_number_parameters 500
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0311
_refine_ls_R_factor_gt 0.0264
_refine_ls_wR_factor_ref 0.0743
_refine_ls_wR_factor_gt 0.0705
_refine_ls_goodness_of_fit_ref 1.036
_refine_ls_restrained_S_all 1.036
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
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
Ru1 Ru 0.220958(9) 0.182460(5) 0.042793(5) 0.01542(3) Uani 1 1 d . . .
P1 P 0.44152(3) 0.192141(16) 0.062243(17) 0.01770(6) Uani 1 1 d . . .
P2 P 0.22966(3) 0.294610(16) 0.063916(16) 0.01806(6) Uani 1 1 d . . .
N1 N -0.08298(13) 0.20731(7) 0.22611(8) 0.0351(3) Uani 1 1 d . . .
C1 C 0.18975(12) 0.17889(6) 0.13561(7) 0.0182(2) Uani 1 1 d . . .
C2 C 0.15031(12) 0.17205(6) 0.20110(7) 0.0202(2) Uani 1 1 d . . .
C3 C 0.02122(14) 0.19219(7) 0.21517(7) 0.0245(2) Uani 1 1 d . . .
C4 C 0.22953(13) 0.13887(7) 0.25657(6) 0.0216(2) Uani 1 1 d . . .
C5 C 0.18072(16) 0.08492(9) 0.29148(9) 0.0358(3) Uani 1 1 d . . .
H5A H 0.0958 0.0702 0.2813 0.043 Uiso 1 1 calc R . .
C6 C 0.25591(19) 0.05248(10) 0.34130(10) 0.0453(4) Uani 1 1 d . . .
H6A H 0.2213 0.0158 0.3652 0.054 Uiso 1 1 calc R . .
C7 C 0.38121(16) 0.07258(8) 0.35704(8) 0.0330(3) Uani 1 1 d . . .
C8 C 0.42886(14) 0.12667(7) 0.32234(7) 0.0277(3) Uani 1 1 d . . .
H8A H 0.5139 0.1413 0.3326 0.033 Uiso 1 1 calc R . .
C9 C 0.35420(14) 0.15996(7) 0.27261(7) 0.0249(2) Uani 1 1 d . . .
H9A H 0.3883 0.1973 0.2494 0.030 Uiso 1 1 calc R . .
C10 C 0.4630(2) 0.03533(10) 0.40994(11) 0.0467(4) Uani 1 1 d . . .
H10A H 0.5483 0.0557 0.4136 0.070 Uiso 1 1 calc R . .
H10B H 0.4716 -0.0106 0.3949 0.070 Uiso 1 1 calc R . .
H10C H 0.4222 0.0367 0.4556 0.070 Uiso 1 1 calc R . .
C11 C 0.35721(14) 0.30622(7) 0.13004(7) 0.0238(2) Uani 1 1 d . . .
H11A H 0.3741 0.3538 0.1369 0.029 Uiso 1 1 calc R . .
H11B H 0.3305 0.2874 0.1752 0.029 Uiso 1 1 calc R . .
C12 C 0.47909(13) 0.27176(7) 0.10556(8) 0.0273(3) Uani 1 1 d . . .
H12A H 0.5374 0.2639 0.1463 0.033 Uiso 1 1 calc R . .
H12B H 0.5241 0.3008 0.0725 0.033 Uiso 1 1 calc R . .
C13 C 0.20220(12) 0.13940(7) -0.07014(6) 0.0206(2) Uani 1 1 d . . .
C14 C 0.08747(13) 0.17435(7) -0.05650(7) 0.0232(2) Uani 1 1 d . . .
C15 C 0.02908(12) 0.14514(8) 0.00353(7) 0.0253(3) Uani 1 1 d . . .
C16 C 0.10522(13) 0.08997(7) 0.02503(7) 0.0245(3) Uani 1 1 d . . .
C17 C 0.21340(13) 0.08686(6) -0.01973(7) 0.0216(2) Uani 1 1 d . . .
C18 C 0.28502(13) 0.14702(8) -0.13286(7) 0.0265(3) Uani 1 1 d . . .
H18A H 0.2478 0.1219 -0.1720 0.040 Uiso 1 1 calc R . .
H18B H 0.3716 0.1305 -0.1218 0.040 Uiso 1 1 calc R . .
H18C H 0.2898 0.1937 -0.1457 0.040 Uiso 1 1 calc R . .
C19 C 0.02582(16) 0.22455(9) -0.10337(9) 0.0349(3) Uani 1 1 d . . .
H19A H -0.0248 0.2023 -0.1401 0.052 Uiso 1 1 calc R . .
H19B H 0.0924 0.2515 -0.1247 0.052 Uiso 1 1 calc R . .
H19C H -0.0306 0.2528 -0.0760 0.052 Uiso 1 1 calc R . .
C20 C -0.09838(14) 0.16304(11) 0.03308(9) 0.0388(4) Uani 1 1 d . . .
H20A H -0.1670 0.1404 0.0067 0.058 Uiso 1 1 calc R . .
H20B H -0.1111 0.2108 0.0296 0.058 Uiso 1 1 calc R . .
H20C H -0.1004 0.1497 0.0823 0.058 Uiso 1 1 calc R . .
C21 C 0.07119(18) 0.04100(9) 0.08047(8) 0.0364(4) Uani 1 1 d . . .
H21A H 0.0204 0.0052 0.0594 0.055 Uiso 1 1 calc R . .
H21B H 0.0209 0.0629 0.1164 0.055 Uiso 1 1 calc R . .
H21C H 0.1501 0.0229 0.1018 0.055 Uiso 1 1 calc R . .
C22 C 0.30496(16) 0.03024(7) -0.02403(8) 0.0313(3) Uani 1 1 d . . .
H22A H 0.2700 -0.0028 -0.0566 0.047 Uiso 1 1 calc R . .
H22B H 0.3170 0.0105 0.0224 0.047 Uiso 1 1 calc R . .
H22C H 0.3878 0.0460 -0.0407 0.047 Uiso 1 1 calc R . .
C31 C 0.54348(12) 0.19009(7) -0.01407(7) 0.0217(2) Uani 1 1 d . . .
C32 C 0.56741(15) 0.24677(9) -0.05308(9) 0.0337(3) Uani 1 1 d . . .
H32A H 0.5342 0.2880 -0.0385 0.040 Uiso 1 1 calc R . .
C33 C 0.63967(17) 0.24307(11) -0.11323(9) 0.0427(4) Uani 1 1 d . . .
H33A H 0.6568 0.2820 -0.1390 0.051 Uiso 1 1 calc R . .
C34 C 0.68689(16) 0.18324(11) -0.13582(8) 0.0401(4) Uani 1 1 d . . .
H34A H 0.7358 0.1810 -0.1771 0.048 Uiso 1 1 calc R . .
C35 C 0.66263(14) 0.12664(9) -0.09806(8) 0.0332(3) Uani 1 1 d . . .
H35A H 0.6945 0.0854 -0.1135 0.040 Uiso 1 1 calc R . .
C36 C 0.59139(13) 0.13011(8) -0.03729(7) 0.0254(3) Uani 1 1 d . . .
H36A H 0.5754 0.0911 -0.0114 0.031 Uiso 1 1 calc R . .
C41 C 0.51210(12) 0.12899(6) 0.11888(6) 0.0196(2) Uani 1 1 d . . .
C42 C 0.63993(12) 0.13517(7) 0.14250(7) 0.0247(2) Uani 1 1 d . . .
H42A H 0.6891 0.1724 0.1293 0.030 Uiso 1 1 calc R . .
C43 C 0.69495(14) 0.08705(8) 0.18518(7) 0.0273(3) Uani 1 1 d . . .
H43A H 0.7818 0.0913 0.2008 0.033 Uiso 1 1 calc R . .
C44 C 0.62343(15) 0.03267(7) 0.20511(7) 0.0276(3) Uani 1 1 d . . .
H44A H 0.6616 -0.0003 0.2340 0.033 Uiso 1 1 calc R . .
C45 C 0.49682(14) 0.02654(7) 0.18284(7) 0.0260(3) Uani 1 1 d . . .
H45A H 0.4476 -0.0103 0.1970 0.031 Uiso 1 1 calc R . .
C46 C 0.44118(12) 0.07442(6) 0.13959(7) 0.0216(2) Uani 1 1 d . . .
H46A H 0.3543 0.0698 0.1241 0.026 Uiso 1 1 calc R . .
C51 C 0.27362(12) 0.35101(6) -0.00542(7) 0.0210(2) Uani 1 1 d . . .
C52 C 0.29572(17) 0.41727(7) 0.01045(8) 0.0335(3) Uani 1 1 d . . .
H52A H 0.2851 0.4327 0.0568 0.040 Uiso 1 1 calc R . .
C53 C 0.3332(2) 0.46056(8) -0.04138(10) 0.0419(4) Uani 1 1 d . . .
H53A H 0.3500 0.5054 -0.0301 0.050 Uiso 1 1 calc R . .
C54 C 0.34636(17) 0.43889(9) -0.10948(10) 0.0399(4) Uani 1 1 d . . .
H54A H 0.3709 0.4688 -0.1449 0.048 Uiso 1 1 calc R . .
C55 C 0.32363(18) 0.37352(9) -0.12570(8) 0.0372(4) Uani 1 1 d . . .
H55A H 0.3319 0.3586 -0.1724 0.045 Uiso 1 1 calc R . .
C56 C 0.28864(15) 0.32952(7) -0.07355(7) 0.0276(3) Uani 1 1 d . . .
H56A H 0.2750 0.2844 -0.0848 0.033 Uiso 1 1 calc R . .
C61 C 0.08643(14) 0.33155(7) 0.09988(8) 0.0250(3) Uani 1 1 d . . .
C62 C 0.07965(19) 0.34967(8) 0.17022(8) 0.0368(4) Uani 1 1 d . . .
H62A H 0.1538 0.3469 0.1999 0.044 Uiso 1 1 calc R . .
C63 C -0.0361(2) 0.37183(9) 0.19661(11) 0.0474(5) Uani 1 1 d . . .
H63A H -0.0405 0.3838 0.2445 0.057 Uiso 1 1 calc R . .
C64 C -0.1436(2) 0.37655(9) 0.15439(13) 0.0529(6) Uani 1 1 d . . .
H64A H -0.2228 0.3905 0.1733 0.063 Uiso 1 1 calc R . .
C65 C -0.13658(18) 0.36094(11) 0.08408(14) 0.0528(5) Uani 1 1 d . . .
H65A H -0.2103 0.3657 0.0543 0.063 Uiso 1 1 calc R . .
C66 C -0.02173(16) 0.33828(9) 0.05689(10) 0.0392(4) Uani 1 1 d . . .
H66A H -0.0175 0.3274 0.0087 0.047 Uiso 1 1 calc R . .
B1 B 0.00509(18) -0.07492(10) 0.25030(10) 0.0347(4) Uani 1 1 d . . .
F1 F 0.02435(13) -0.05483(6) 0.31948(6) 0.0519(3) Uani 1 1 d . . .
F2 F -0.07206(14) -0.02928(8) 0.21699(8) 0.0715(4) Uani 1 1 d . . .
F3 F -0.05402(14) -0.13685(7) 0.25168(7) 0.0642(4) Uani 1 1 d . . .
F4 F 0.12198(14) -0.08015(9) 0.22048(9) 0.0780(5) Uani 1 1 d . . .
O1W O 0.6513(9) 0.2467(5) 0.2480(5) 0.083(2) Uiso 0.25 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01394(5) 0.01749(5) 0.01485(5) -0.00124(3) 0.00074(3) -0.00035(3)
P1 0.01474(13) 0.01925(14) 0.01911(14) 0.00080(11) 0.00008(10) -0.00103(10)
P2 0.02022(14) 0.01728(13) 0.01675(13) -0.00095(11) 0.00168(10) 0.00127(11)
N1 0.0274(6) 0.0382(7) 0.0399(7) 0.0072(6) 0.0070(5) 0.0024(5)
C1 0.0156(5) 0.0190(5) 0.0201(5) -0.0011(4) -0.0012(4) -0.0002(4)
C2 0.0207(5) 0.0220(5) 0.0180(5) -0.0009(4) 0.0012(4) -0.0008(4)
C3 0.0261(6) 0.0265(6) 0.0211(6) 0.0021(5) 0.0025(5) -0.0015(5)
C4 0.0255(6) 0.0230(6) 0.0165(5) -0.0024(4) 0.0000(4) 0.0014(5)
C5 0.0336(8) 0.0382(8) 0.0353(8) 0.0139(6) -0.0075(6) -0.0097(6)
C6 0.0432(9) 0.0458(10) 0.0463(10) 0.0248(8) -0.0121(8) -0.0125(8)
C7 0.0376(8) 0.0335(7) 0.0276(7) 0.0019(6) -0.0083(6) 0.0019(6)
C8 0.0291(7) 0.0291(7) 0.0245(6) -0.0055(5) -0.0044(5) 0.0009(5)
C9 0.0273(6) 0.0257(6) 0.0218(6) -0.0026(5) 0.0001(5) -0.0015(5)
C10 0.0495(10) 0.0462(10) 0.0436(10) 0.0117(8) -0.0194(8) 0.0008(8)
C11 0.0292(6) 0.0208(6) 0.0214(6) -0.0031(4) -0.0043(5) -0.0013(5)
C12 0.0234(6) 0.0234(6) 0.0350(7) -0.0030(5) -0.0060(5) -0.0035(5)
C13 0.0193(5) 0.0254(6) 0.0170(5) -0.0037(4) -0.0005(4) -0.0021(4)
C14 0.0180(5) 0.0306(6) 0.0207(6) -0.0043(5) -0.0038(4) -0.0003(5)
C15 0.0164(5) 0.0364(7) 0.0229(6) -0.0073(5) -0.0002(4) -0.0059(5)
C16 0.0255(6) 0.0270(6) 0.0208(6) -0.0041(5) 0.0004(5) -0.0107(5)
C17 0.0241(6) 0.0206(5) 0.0200(5) -0.0051(4) -0.0010(4) -0.0029(4)
C18 0.0237(6) 0.0376(7) 0.0183(5) -0.0040(5) 0.0025(4) -0.0027(5)
C19 0.0288(7) 0.0450(9) 0.0306(7) 0.0010(6) -0.0093(6) 0.0085(6)
C20 0.0159(6) 0.0660(11) 0.0345(8) -0.0120(8) 0.0021(5) -0.0043(7)
C21 0.0449(9) 0.0368(8) 0.0274(7) 0.0000(6) 0.0011(6) -0.0224(7)
C22 0.0398(8) 0.0232(6) 0.0308(7) -0.0077(5) -0.0036(6) 0.0040(6)
C31 0.0140(5) 0.0304(6) 0.0206(5) 0.0052(5) 0.0003(4) -0.0011(4)
C32 0.0262(7) 0.0392(8) 0.0358(8) 0.0162(6) 0.0046(6) 0.0017(6)
C33 0.0321(8) 0.0627(12) 0.0336(8) 0.0238(8) 0.0046(6) -0.0054(8)
C34 0.0234(7) 0.0774(14) 0.0196(6) 0.0062(7) 0.0025(5) -0.0069(7)
C35 0.0223(6) 0.0542(10) 0.0232(6) -0.0074(6) 0.0014(5) -0.0016(6)
C36 0.0198(6) 0.0344(7) 0.0221(6) -0.0010(5) 0.0016(4) -0.0014(5)
C41 0.0176(5) 0.0234(6) 0.0180(5) 0.0008(4) 0.0011(4) 0.0016(4)
C42 0.0188(5) 0.0311(7) 0.0240(6) 0.0042(5) 0.0004(4) -0.0002(5)
C43 0.0226(6) 0.0340(7) 0.0253(6) 0.0024(5) -0.0033(5) 0.0034(5)
C44 0.0334(7) 0.0270(6) 0.0223(6) 0.0014(5) -0.0039(5) 0.0056(5)
C45 0.0323(7) 0.0210(6) 0.0246(6) 0.0014(5) -0.0010(5) 0.0003(5)
C46 0.0221(6) 0.0214(6) 0.0212(5) -0.0008(4) -0.0005(4) 0.0002(4)
C51 0.0204(5) 0.0204(5) 0.0224(6) 0.0017(4) 0.0028(4) 0.0012(4)
C52 0.0477(9) 0.0228(6) 0.0302(7) -0.0010(5) 0.0041(6) -0.0062(6)
C53 0.0535(11) 0.0264(7) 0.0460(10) 0.0073(7) 0.0035(8) -0.0107(7)
C54 0.0402(9) 0.0383(9) 0.0419(9) 0.0164(7) 0.0133(7) 0.0000(7)
C55 0.0465(9) 0.0397(8) 0.0261(7) 0.0082(6) 0.0134(6) 0.0080(7)
C56 0.0354(7) 0.0255(6) 0.0220(6) 0.0019(5) 0.0055(5) 0.0044(5)
C61 0.0279(6) 0.0194(6) 0.0282(6) -0.0001(5) 0.0104(5) 0.0029(5)
C62 0.0522(10) 0.0308(7) 0.0281(7) 0.0019(6) 0.0138(7) 0.0139(7)
C63 0.0652(13) 0.0333(8) 0.0452(10) 0.0029(7) 0.0325(9) 0.0135(8)
C64 0.0457(10) 0.0338(9) 0.0809(15) -0.0065(9) 0.0382(11) 0.0032(8)
C65 0.0268(8) 0.0501(11) 0.0818(16) -0.0180(11) 0.0067(9) 0.0065(7)
C66 0.0259(7) 0.0442(9) 0.0477(10) -0.0139(8) 0.0025(6) 0.0060(6)
B1 0.0291(8) 0.0370(9) 0.0378(9) 0.0023(7) -0.0063(7) 0.0042(7)
F1 0.0772(8) 0.0338(5) 0.0442(6) -0.0072(5) -0.0076(6) 0.0147(5)
F2 0.0577(8) 0.0775(10) 0.0785(10) 0.0411(8) -0.0137(7) 0.0157(7)
F3 0.0799(9) 0.0545(7) 0.0568(8) 0.0089(6) -0.0316(7) -0.0253(7)
F4 0.0545(8) 0.0961(12) 0.0845(11) -0.0045(9) 0.0296(8) 0.0136(8)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ru1 C1 1.8134(13) . yes
Ru1 C15 2.2497(12) . yes
Ru1 C16 2.2529(13) . yes
Ru1 C17 2.2803(12) . yes
Ru1 P2 2.3140(3) . yes
Ru1 P1 2.3260(3) . yes
Ru1 C14 2.3345(13) . yes
Ru1 C13 2.3348(12) . yes
P1 C41 1.8228(13) . yes
P1 C31 1.8241(13) . yes
P1 C12 1.8543(14) . yes
P2 C61 1.8176(14) . yes
P2 C51 1.8184(13) . yes
P2 C11 1.8289(14) . yes
N1 C3 1.151(2) . yes
C1 C2 1.3343(17) . yes
C2 C3 1.4356(19) . yes
C2 C4 1.4904(18) . yes
C4 C5 1.385(2) . yes
C4 C9 1.3942(19) . yes
C5 C6 1.386(2) . yes
C5 H5A 0.9500 . ?
C6 C7 1.393(2) . yes
C6 H6A 0.9500 . ?
C7 C8 1.381(2) . yes
C7 C10 1.511(2) . yes
C8 C9 1.391(2) . yes
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.531(2) . yes
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.4182(18) . yes
C13 C17 1.4411(19) . yes
C13 C18 1.5006(18) . yes
C14 C15 1.439(2) . yes
C14 C19 1.493(2) . yes
C15 C16 1.428(2) . yes
C15 C20 1.498(2) . yes
C16 C17 1.4310(19) . yes
C16 C21 1.502(2) . yes
C17 C22 1.497(2) . yes
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C31 C36 1.392(2) . yes
C31 C32 1.397(2) . yes
C32 C33 1.390(2) . yes
C32 H32A 0.9500 . ?
C33 C34 1.383(3) . yes
C33 H33A 0.9500 . ?
C34 C35 1.384(3) . yes
C34 H34A 0.9500 . ?
C35 C36 1.3944(19) . yes
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.3936(18) . yes
C41 C42 1.4015(17) . yes
C42 C43 1.3888(19) . yes
C42 H42A 0.9500 . ?
C43 C44 1.390(2) . yes
C43 H43A 0.9500 . ?
C44 C45 1.382(2) . yes
C44 H44A 0.9500 . ?
C45 C46 1.3943(18) . yes
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.3864(19) . yes
C51 C52 1.3970(19) . yes
C52 C53 1.388(2) . yes
C52 H52A 0.9500 . ?
C53 C54 1.385(3) . yes
C53 H53A 0.9500 . ?
C54 C55 1.382(3) . yes
C54 H54A 0.9500 . ?
C55 C56 1.394(2) . yes
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C66 1.386(2) . yes
C61 C62 1.398(2) . yes
C62 C63 1.391(2) . yes
C62 H62A 0.9500 . ?
C63 C64 1.369(3) . yes
C63 H63A 0.9500 . ?
C64 C65 1.385(3) . yes
C64 H64A 0.9500 . ?
C65 C66 1.392(2) . yes
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
B1 F4 1.359(2) . yes
B1 F2 1.374(2) . yes
B1 F1 1.395(2) . yes
B1 F3 1.400(2) . yes
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
C1 Ru1 C15 97.85(5) . . yes
C1 Ru1 C16 90.44(5) . . yes
C15 Ru1 C16 36.97(5) . . yes
C1 Ru1 C17 118.34(5) . . yes
C15 Ru1 C17 61.19(5) . . yes
C16 Ru1 C17 36.80(5) . . yes
C1 Ru1 P2 82.85(4) . . yes
C15 Ru1 P2 114.88(4) . . yes
C16 Ru1 P2 149.92(4) . . yes
C17 Ru1 P2 158.42(3) . . yes
C1 Ru1 P1 92.53(4) . . yes
C15 Ru1 P1 161.40(4) . . yes
C16 Ru1 P1 128.12(4) . . yes
C17 Ru1 P1 100.28(3) . . yes
P2 Ru1 P1 81.615(12) . . yes
C1 Ru1 C14 132.66(5) . . yes
C15 Ru1 C14 36.53(5) . . yes
C16 Ru1 C14 60.77(5) . . yes
C17 Ru1 C14 60.01(5) . . yes
P2 Ru1 C14 103.41(4) . . yes
P1 Ru1 C14 134.74(3) . . yes
C1 Ru1 C13 151.39(5) . . yes
C15 Ru1 C13 60.62(5) . . yes
C16 Ru1 C13 60.97(5) . . yes
C17 Ru1 C13 36.37(5) . . yes
P2 Ru1 C13 122.15(3) . . yes
P1 Ru1 C13 104.00(3) . . yes
C14 Ru1 C13 35.36(4) . . yes
C41 P1 C31 103.04(6) . . ?
C41 P1 C12 105.62(6) . . ?
C31 P1 C12 104.88(7) . . ?
C41 P1 Ru1 114.78(4) . . ?
C31 P1 Ru1 117.36(4) . . ?
C12 P1 Ru1 110.05(5) . . ?
C61 P2 C51 103.76(6) . . ?
C61 P2 C11 105.91(7) . . ?
C51 P2 C11 103.47(6) . . ?
C61 P2 Ru1 116.28(5) . . ?
C51 P2 Ru1 120.12(4) . . ?
C11 P2 Ru1 105.82(4) . . ?
C2 C1 Ru1 171.49(11) . . yes
C1 C2 C3 117.06(12) . . yes
C1 C2 C4 122.60(12) . . yes
C3 C2 C4 120.05(11) . . yes
N1 C3 C2 178.86(17) . . yes
C5 C4 C9 119.10(13) . . yes
C5 C4 C2 119.84(12) . . yes
C9 C4 C2 121.04(12) . . yes
C4 C5 C6 119.97(15) . . yes
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 121.40(16) . . yes
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C6 118.26(14) . . yes
C8 C7 C10 121.12(15) . . yes
C6 C7 C10 120.61(16) . . yes
C7 C8 C9 120.95(14) . . yes
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C4 120.31(13) . . yes
C8 C9 H9A 119.8 . . ?
C4 C9 H9A 119.8 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P2 108.86(9) . . yes
C12 C11 H11A 109.9 . . ?
P2 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
P2 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 P1 111.53(9) . . yes
C11 C12 H12A 109.3 . . ?
P1 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
P1 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C17 107.65(11) . . yes
C14 C13 C18 126.61(12) . . yes
C17 C13 C18 124.88(12) . . yes
C14 C13 Ru1 72.31(7) . . yes
C17 C13 Ru1 69.76(7) . . yes
C18 C13 Ru1 131.56(9) . . yes
C13 C14 C15 108.23(12) . . yes
C13 C14 C19 125.70(13) . . yes
C15 C14 C19 125.25(13) . . yes
C13 C14 Ru1 72.33(7) . . yes
C15 C14 Ru1 68.53(7) . . yes
C19 C14 Ru1 132.90(10) . . yes
C16 C15 C14 108.17(12) . . yes
C16 C15 C20 124.90(14) . . yes
C14 C15 C20 126.46(14) . . yes
C16 C15 Ru1 71.63(7) . . yes
C14 C15 Ru1 74.95(7) . . yes
C20 C15 Ru1 125.40(10) . . yes
C15 C16 C17 107.53(12) . . yes
C15 C16 C21 125.80(14) . . yes
C17 C16 C21 126.47(14) . . yes
C15 C16 Ru1 71.40(7) . . yes
C17 C16 Ru1 72.65(7) . . yes
C21 C16 Ru1 125.38(9) . . yes
C16 C17 C13 108.34(12) . . yes
C16 C17 C22 125.25(13) . . yes
C13 C17 C22 125.03(12) . . yes
C16 C17 Ru1 70.56(7) . . yes
C13 C17 Ru1 73.87(7) . . yes
C22 C17 Ru1 131.90(9) . . yes
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C31 C32 118.73(13) . . yes
C36 C31 P1 119.61(10) . . yes
C32 C31 P1 121.50(11) . . yes
C33 C32 C31 120.24(17) . . yes
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C32 120.56(16) . . yes
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.75(15) . . yes
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 119.98(16) . . yes
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C31 C36 C35 120.73(14) . . yes
C31 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
C46 C41 C42 118.99(12) . . yes
C46 C41 P1 121.27(9) . . yes
C42 C41 P1 119.74(10) . . yes
C43 C42 C41 120.19(13) . . yes
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 120.25(13) . . yes
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C45 C44 C43 120.01(13) . . yes
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.06(13) . . yes
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C41 C46 C45 120.49(12) . . yes
C41 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C56 C51 C52 119.08(13) . . yes
C56 C51 P2 121.52(10) . . yes
C52 C51 P2 119.38(11) . . yes
C53 C52 C51 120.15(15) . . yes
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C54 C53 C52 120.41(16) . . yes
C54 C53 H53A 119.8 . . ?
C52 C53 H53A 119.8 . . ?
C55 C54 C53 119.76(15) . . yes
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C54 C55 C56 120.07(15) . . yes
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C51 C56 C55 120.51(14) . . yes
C51 C56 H56A 119.7 . . ?
C55 C56 H56A 119.7 . . ?
C66 C61 C62 119.18(14) . . yes
C66 C61 P2 118.58(11) . . yes
C62 C61 P2 122.14(12) . . yes
C63 C62 C61 119.79(18) . . yes
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C64 C63 C62 120.77(18) . . yes
C64 C63 H63A 119.6 . . ?
C62 C63 H63A 119.6 . . ?
C63 C64 C65 119.80(16) . . yes
C63 C64 H64A 120.1 . . ?
C65 C64 H64A 120.1 . . ?
C64 C65 C66 120.1(2) . . yes
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C61 C66 C65 120.25(18) . . yes
C61 C66 H66A 119.9 . . ?
C65 C66 H66A 119.9 . . ?
F4 B1 F2 112.19(17) . . yes
F4 B1 F1 108.04(16) . . yes
F2 B1 F1 108.26(16) . . yes
F4 B1 F3 109.61(17) . . yes
F2 B1 F3 111.21(15) . . yes
F1 B1 F3 107.37(16) . . yes
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 31.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 0.555
_refine_diff_density_min -0.460
_refine_diff_density_rms 0.062
# File processed with modiCIFer Dec. 16,2005. I.A.Guzei, UW-Madison.
#===END
#3. data
data_s076
_database_code_depnum_ccdc_archive 'CCDC 660904'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C40 H39 B F4 N2 P2 Ru'
_chemical_formula_sum 'C40 H39 B F4 N2 P2 Ru'
_chemical_formula_weight 797.55
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1 '
_symmetry_space_group_name_Hall '-P 2ybc '
_symmetry_int_tables_number 14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 10.5060(3)
_cell_length_b 37.778(1)
_cell_length_c 9.5654(3)
_cell_angle_alpha 90.00
_cell_angle_beta 106.38(1)
_cell_angle_gamma 90.00
_cell_volume 3642.3(2)
_cell_formula_units_Z 4
_cell_measurement_temperature 120(2)
_cell_measurement_reflns_used 5828
_cell_measurement_theta_min 2.48
_cell_measurement_theta_max 32.59
_exptl_crystal_description prism
_exptl_crystal_colour brown
_exptl_crystal_size_max 0.32
_exptl_crystal_size_mid 0.16
_exptl_crystal_size_min 0.05
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.454
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1632
_exptl_absorpt_coefficient_mu 0.571
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker-AXS, 2006)
;
_exptl_absorpt_correction_T_min 0.8385
_exptl_absorpt_correction_T_max 0.9720
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 120(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type Mo-K\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker SMART CCD 6000'
_diffrn_measurement_method '0.30\% \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 41529
_diffrn_reflns_av_R_equivalents 0.0496
_diffrn_reflns_av_sigmaI/netI 0.0384
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -49
_diffrn_reflns_limit_k_max 49
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_theta_min 2.02
_diffrn_reflns_theta_max 28.00
_reflns_number_total 8784
_reflns_number_gt 7155
_reflns_threshold_expression I>2\s(I)
_computing_data_collection 'SMART Ver. 5.630 (Bruker-AXS, 2003)'
_computing_cell_refinement 'SAINT Ver. 6.45 (Bruker-AXS, 2003)'
_computing_data_reduction 'SAINT Ver. 6.45'
_computing_structure_solution 'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_structure_refinement 'SHELXTL Ver. 6.14'
_computing_molecular_graphics 'SHELXTL Ver. 6.14'
_computing_publication_material 'SHELXTL Ver. 6.14'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 8784
_refine_ls_number_parameters 456
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0503
_refine_ls_R_factor_gt 0.0370
_refine_ls_wR_factor_ref 0.0906
_refine_ls_wR_factor_gt 0.0814
_refine_ls_goodness_of_fit_ref 1.045
_refine_ls_restrained_S_all 1.045
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
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
Ru1 Ru 0.308848(18) 0.129835(5) 0.11654(2) 0.01306(6) Uani 1 1 d . . .
P1 P 0.52939(6) 0.138569(16) 0.10776(7) 0.01498(12) Uani 1 1 d . . .
P2 P 0.26132(6) 0.129491(16) -0.13588(6) 0.01334(12) Uani 1 1 d . . .
N1 N 0.3473(3) 0.26648(7) 0.0814(3) 0.0390(6) Uani 1 1 d . . .
N2 N -0.0406(2) 0.21046(7) 0.0016(3) 0.0330(6) Uani 1 1 d . . .
C1 C 0.2680(2) 0.17553(6) 0.0879(3) 0.0160(5) Uani 1 1 d . . .
C2 C 0.2145(3) 0.20846(7) 0.0642(3) 0.0194(5) Uani 1 1 d . . .
C3 C 0.2902(3) 0.24047(7) 0.0757(3) 0.0255(6) Uani 1 1 d . . .
C4 C 0.0726(3) 0.21054(7) 0.0257(3) 0.0235(5) Uani 1 1 d . . .
C5 C 0.1353(2) 0.10855(7) 0.1844(3) 0.0183(5) Uani 1 1 d . . .
C6 C 0.2225(2) 0.12725(7) 0.3052(3) 0.0181(5) Uani 1 1 d . . .
C7 C 0.3455(2) 0.10870(7) 0.3471(3) 0.0179(5) Uani 1 1 d . . .
C8 C 0.3337(2) 0.07793(6) 0.2547(3) 0.0177(5) Uani 1 1 d . . .
C9 C 0.2045(3) 0.07772(7) 0.1556(3) 0.0185(5) Uani 1 1 d . . .
C10 C -0.0093(3) 0.11664(7) 0.1207(3) 0.0247(6) Uani 1 1 d . . .
H10A H -0.0464 0.1010 0.0374 0.037 Uiso 1 1 calc R . .
H10B H -0.0198 0.1414 0.0884 0.037 Uiso 1 1 calc R . .
H10C H -0.0561 0.1128 0.1948 0.037 Uiso 1 1 calc R . .
C11 C 0.1843(3) 0.15890(7) 0.3788(3) 0.0253(6) Uani 1 1 d . . .
H11A H 0.1379 0.1511 0.4491 0.038 Uiso 1 1 calc R . .
H11B H 0.1257 0.1742 0.3056 0.038 Uiso 1 1 calc R . .
H11C H 0.2643 0.1721 0.4298 0.038 Uiso 1 1 calc R . .
C12 C 0.4586(3) 0.11568(7) 0.4815(3) 0.0232(5) Uani 1 1 d . . .
H12A H 0.4413 0.1037 0.5652 0.035 Uiso 1 1 calc R . .
H12B H 0.4667 0.1412 0.4999 0.035 Uiso 1 1 calc R . .
H12C H 0.5412 0.1066 0.4666 0.035 Uiso 1 1 calc R . .
C13 C 0.4338(3) 0.04878(7) 0.2749(3) 0.0220(5) Uani 1 1 d . . .
H13A H 0.4288 0.0380 0.1803 0.033 Uiso 1 1 calc R . .
H13B H 0.4153 0.0308 0.3403 0.033 Uiso 1 1 calc R . .
H13C H 0.5229 0.0584 0.3173 0.033 Uiso 1 1 calc R . .
C14 C 0.1448(3) 0.04831(7) 0.0532(3) 0.0244(6) Uani 1 1 d . . .
H14A H 0.2141 0.0368 0.0189 0.037 Uiso 1 1 calc R . .
H14B H 0.0765 0.0579 -0.0302 0.037 Uiso 1 1 calc R . .
H15 H 0.1046 0.0309 0.1039 0.037 Uiso 1 1 calc R . .
C15 C 0.5275(2) 0.14313(7) -0.0848(3) 0.0186(5) Uani 1 1 d . . .
H15A H 0.5975 0.1599 -0.0926 0.022 Uiso 1 1 calc R . .
H15B H 0.5462 0.1199 -0.1227 0.022 Uiso 1 1 calc R . .
C16 C 0.3923(2) 0.15657(6) -0.1755(3) 0.0171(5) Uani 1 1 d . . .
H16A H 0.3863 0.1550 -0.2805 0.021 Uiso 1 1 calc R . .
H16B H 0.3810 0.1817 -0.1515 0.021 Uiso 1 1 calc R . .
C21 C 0.5976(2) 0.18010(6) 0.1966(3) 0.0187(5) Uani 1 1 d . . .
C22 C 0.5411(3) 0.19697(7) 0.2946(3) 0.0199(5) Uani 1 1 d . . .
H22 H 0.4667 0.1867 0.3170 0.024 Uiso 1 1 calc R . .
C23 C 0.5931(3) 0.22869(7) 0.3596(3) 0.0257(6) Uani 1 1 d . . .
H23 H 0.5542 0.2400 0.4262 0.031 Uiso 1 1 calc R . .
C24 C 0.7015(3) 0.24384(7) 0.3276(3) 0.0292(6) Uani 1 1 d . . .
H24 H 0.7355 0.2659 0.3700 0.035 Uiso 1 1 calc R . .
C25 C 0.7602(3) 0.22680(8) 0.2334(3) 0.0298(6) Uani 1 1 d . . .
H25 H 0.8357 0.2370 0.2130 0.036 Uiso 1 1 calc R . .
C26 C 0.7094(3) 0.19487(7) 0.1684(3) 0.0230(5) Uani 1 1 d . . .
H26 H 0.7509 0.1832 0.1050 0.028 Uiso 1 1 calc R . .
C31 C 0.6575(2) 0.10624(6) 0.1877(3) 0.0166(5) Uani 1 1 d . . .
C32 C 0.7289(2) 0.10987(7) 0.3351(3) 0.0212(5) Uani 1 1 d . . .
H32 H 0.7173 0.1304 0.3878 0.025 Uiso 1 1 calc R . .
C33 C 0.8169(3) 0.08340(7) 0.4043(3) 0.0222(5) Uani 1 1 d . . .
H33 H 0.8635 0.0857 0.5046 0.027 Uiso 1 1 calc R . .
C34 C 0.8364(3) 0.05397(7) 0.3276(3) 0.0247(6) Uani 1 1 d . . .
H34 H 0.8955 0.0359 0.3753 0.030 Uiso 1 1 calc R . .
C35 C 0.7694(3) 0.05077(7) 0.1801(3) 0.0227(5) Uani 1 1 d . . .
H35 H 0.7849 0.0308 0.1270 0.027 Uiso 1 1 calc R . .
C36 C 0.6800(2) 0.07664(6) 0.1100(3) 0.0193(5) Uani 1 1 d . . .
H36 H 0.6343 0.0742 0.0095 0.023 Uiso 1 1 calc R . .
C41 C 0.1049(2) 0.14957(6) -0.2334(3) 0.0160(5) Uani 1 1 d . . .
C42 C 0.0968(3) 0.18258(7) -0.3011(3) 0.0197(5) Uani 1 1 d . . .
H42 H 0.1754 0.1951 -0.3007 0.024 Uiso 1 1 calc R . .
C43 C -0.0269(3) 0.19713(7) -0.3692(3) 0.0252(6) Uani 1 1 d . . .
H43 H -0.0323 0.2194 -0.4167 0.030 Uiso 1 1 calc R . .
C44 C -0.1416(3) 0.17950(7) -0.3684(3) 0.0263(6) Uani 1 1 d . . .
H44 H -0.2255 0.1899 -0.4134 0.032 Uiso 1 1 calc R . .
C45 C -0.1351(3) 0.14668(7) -0.3023(3) 0.0232(5) Uani 1 1 d . . .
H45 H -0.2144 0.1345 -0.3028 0.028 Uiso 1 1 calc R . .
C46 C -0.0123(2) 0.13153(7) -0.2350(3) 0.0189(5) Uani 1 1 d . . .
H46 H -0.0078 0.1090 -0.1901 0.023 Uiso 1 1 calc R . .
C51 C 0.2667(2) 0.08798(6) -0.2298(3) 0.0169(5) Uani 1 1 d . . .
C52 C 0.1900(3) 0.08227(7) -0.3730(3) 0.0208(5) Uani 1 1 d . . .
H52 H 0.1245 0.0991 -0.4199 0.025 Uiso 1 1 calc R . .
C53 C 0.2096(3) 0.05195(7) -0.4469(3) 0.0263(6) Uani 1 1 d . . .
H53 H 0.1573 0.0481 -0.5443 0.032 Uiso 1 1 calc R . .
C54 C 0.3050(3) 0.02733(7) -0.3794(3) 0.0282(6) Uani 1 1 d . . .
H54 H 0.3195 0.0070 -0.4312 0.034 Uiso 1 1 calc R . .
C55 C 0.3790(3) 0.03245(7) -0.2363(3) 0.0283(6) Uani 1 1 d . . .
H55 H 0.4436 0.0155 -0.1895 0.034 Uiso 1 1 calc R . .
C56 C 0.3588(3) 0.06242(7) -0.1611(3) 0.0218(5) Uani 1 1 d . . .
H56 H 0.4082 0.0655 -0.0621 0.026 Uiso 1 1 calc R . .
F1 F -0.29379(19) 0.02744(4) -0.14746(18) 0.0341(4) Uani 1 1 d . . .
F2 F -0.3233(2) 0.08355(4) -0.2367(2) 0.0382(4) Uani 1 1 d . . .
F3 F -0.13753(19) 0.05323(6) -0.2389(3) 0.0521(6) Uani 1 1 d . . .
F4 F -0.3369(2) 0.03720(5) -0.39054(19) 0.0397(4) Uani 1 1 d . . .
B1 B -0.2726(3) 0.05001(8) -0.2535(3) 0.0251(6) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.01321(9) 0.01227(9) 0.01370(9) -0.00009(7) 0.00381(7) 0.00014(7)
P1 0.0138(3) 0.0156(3) 0.0156(3) -0.0006(2) 0.0043(2) -0.0005(2)
P2 0.0146(3) 0.0119(3) 0.0135(3) 0.0001(2) 0.0039(2) 0.0005(2)
N1 0.0355(15) 0.0186(13) 0.0598(18) 0.0015(12) 0.0083(13) 0.0011(10)
N2 0.0258(13) 0.0307(14) 0.0407(15) 0.0010(11) 0.0066(11) 0.0084(10)
C1 0.0142(11) 0.0173(11) 0.0172(11) 0.0000(9) 0.0055(9) -0.0015(9)
C2 0.0209(12) 0.0172(12) 0.0200(12) 0.0008(9) 0.0053(10) 0.0030(9)
C3 0.0278(14) 0.0167(13) 0.0314(14) 0.0001(10) 0.0072(12) 0.0049(10)
C4 0.0295(15) 0.0156(12) 0.0246(13) 0.0011(10) 0.0062(11) 0.0049(10)
C5 0.0146(11) 0.0199(12) 0.0217(12) 0.0037(9) 0.0074(10) -0.0014(9)
C6 0.0208(12) 0.0184(12) 0.0174(11) 0.0017(9) 0.0093(10) 0.0004(9)
C7 0.0193(12) 0.0196(12) 0.0156(11) 0.0034(9) 0.0062(9) -0.0004(9)
C8 0.0198(12) 0.0158(11) 0.0180(11) 0.0038(9) 0.0064(10) -0.0013(9)
C9 0.0212(12) 0.0172(12) 0.0187(11) 0.0038(9) 0.0080(10) -0.0025(9)
C10 0.0168(12) 0.0276(14) 0.0304(14) 0.0059(11) 0.0080(11) -0.0001(10)
C11 0.0342(15) 0.0231(13) 0.0247(13) -0.0017(10) 0.0181(12) 0.0015(11)
C12 0.0249(13) 0.0289(14) 0.0162(12) -0.0007(10) 0.0063(10) -0.0024(11)
C13 0.0234(13) 0.0178(12) 0.0252(13) 0.0053(10) 0.0078(11) 0.0026(10)
C14 0.0277(14) 0.0165(12) 0.0273(14) 0.0000(10) 0.0049(11) -0.0051(10)
C15 0.0176(12) 0.0206(12) 0.0192(12) 0.0006(9) 0.0081(10) -0.0006(9)
C16 0.0191(12) 0.0161(11) 0.0165(11) 0.0009(9) 0.0057(10) 0.0004(9)
C21 0.0174(12) 0.0153(12) 0.0212(12) 0.0000(9) 0.0020(10) -0.0016(9)
C22 0.0171(12) 0.0198(12) 0.0213(12) -0.0019(10) 0.0028(10) -0.0011(9)
C23 0.0256(14) 0.0225(13) 0.0237(13) -0.0058(10) -0.0016(11) 0.0028(10)
C24 0.0279(15) 0.0187(13) 0.0343(15) -0.0032(11) -0.0023(12) -0.0054(11)
C25 0.0254(14) 0.0261(14) 0.0352(16) 0.0021(12) 0.0043(12) -0.0103(11)
C26 0.0213(13) 0.0212(13) 0.0262(13) -0.0011(10) 0.0061(11) -0.0037(10)
C31 0.0150(11) 0.0170(11) 0.0186(11) 0.0006(9) 0.0061(9) -0.0010(9)
C32 0.0182(12) 0.0201(12) 0.0223(12) 0.0001(10) 0.0010(10) -0.0017(10)
C33 0.0175(12) 0.0267(14) 0.0197(12) 0.0043(10) 0.0006(10) -0.0009(10)
C34 0.0198(13) 0.0225(13) 0.0300(14) 0.0070(11) 0.0037(11) 0.0029(10)
C35 0.0219(13) 0.0174(12) 0.0289(14) 0.0012(10) 0.0073(11) 0.0004(10)
C36 0.0191(12) 0.0170(12) 0.0216(12) 0.0002(9) 0.0053(10) -0.0016(9)
C41 0.0184(11) 0.0158(11) 0.0132(11) -0.0002(8) 0.0034(9) 0.0025(9)
C42 0.0241(13) 0.0165(12) 0.0189(12) -0.0009(9) 0.0070(10) 0.0007(9)
C43 0.0299(14) 0.0182(13) 0.0253(13) 0.0026(10) 0.0043(11) 0.0047(10)
C44 0.0224(13) 0.0260(14) 0.0260(14) -0.0006(11) -0.0005(11) 0.0061(11)
C45 0.0187(12) 0.0237(13) 0.0255(13) -0.0018(10) 0.0033(11) 0.0011(10)
C46 0.0205(12) 0.0197(12) 0.0151(11) 0.0008(9) 0.0027(9) -0.0008(10)
C51 0.0186(12) 0.0134(11) 0.0201(12) -0.0016(9) 0.0079(10) -0.0023(9)
C52 0.0212(13) 0.0214(13) 0.0211(12) 0.0001(10) 0.0080(10) -0.0017(10)
C53 0.0333(15) 0.0264(14) 0.0210(13) -0.0050(10) 0.0107(12) -0.0073(11)
C54 0.0355(16) 0.0180(13) 0.0383(16) -0.0086(11) 0.0220(13) -0.0062(11)
C55 0.0263(14) 0.0184(13) 0.0402(16) -0.0033(11) 0.0090(13) 0.0030(10)
C56 0.0200(12) 0.0195(12) 0.0244(13) -0.0021(10) 0.0037(10) 0.0004(10)
F1 0.0521(11) 0.0214(8) 0.0288(9) 0.0036(7) 0.0116(8) 0.0002(7)
F2 0.0610(13) 0.0215(9) 0.0356(10) 0.0025(7) 0.0193(9) 0.0061(8)
F3 0.0276(10) 0.0528(13) 0.0710(15) 0.0089(11) 0.0059(10) -0.0037(9)
F4 0.0495(12) 0.0420(11) 0.0258(9) -0.0091(8) 0.0076(8) -0.0052(9)
B1 0.0277(16) 0.0215(15) 0.0251(15) -0.0010(12) 0.0056(13) -0.0022(12)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ru1 C1 1.781(2) . yes
Ru1 C6 2.239(2) . yes
Ru1 C5 2.250(2) . yes
Ru1 C7 2.274(2) . yes
Ru1 P2 2.3237(6) . yes
Ru1 C9 2.334(2) . yes
Ru1 C8 2.338(2) . yes
Ru1 P1 2.3652(6) . yes
P1 C31 1.819(2) . yes
P1 C21 1.831(3) . yes
P1 C15 1.844(3) . yes
P2 C41 1.812(2) . yes
P2 C51 1.816(2) . yes
P2 C16 1.838(2) . yes
N1 C3 1.144(4) . yes
N2 C4 1.146(4) . yes
C1 C2 1.358(3) . yes
C2 C4 1.434(4) . yes
C2 C3 1.434(4) . yes
C5 C9 1.440(3) . yes
C5 C6 1.441(3) . yes
C5 C10 1.500(3) . yes
C6 C7 1.424(3) . yes
C6 C11 1.498(3) . yes
C7 C8 1.444(3) . yes
C7 C12 1.507(3) . yes
C8 C9 1.420(3) . yes
C8 C13 1.497(3) . yes
C9 C14 1.497(3) . yes
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H15 0.9800 . ?
C15 C16 1.527(3) . yes
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C26 1.394(4) . yes
C21 C22 1.397(4) . yes
C22 C23 1.389(4) . yes
C22 H22 0.9500 . ?
C23 C24 1.384(4) . yes
C23 H23 0.9500 . ?
C24 C25 1.385(4) . yes
C24 H24 0.9500 . ?
C25 C26 1.393(4) . yes
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.399(3) . yes
C31 C32 1.405(3) . yes
C32 C33 1.395(4) . yes
C32 H32 0.9500 . ?
C33 C34 1.379(4) . yes
C33 H33 0.9500 . ?
C34 C35 1.393(4) . yes
C34 H34 0.9500 . ?
C35 C36 1.390(4) . yes
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.397(3) . yes
C41 C46 1.403(3) . yes
C42 C43 1.392(4) . yes
C42 H42 0.9500 . ?
C43 C44 1.379(4) . yes
C43 H43 0.9500 . ?
C44 C45 1.385(4) . yes
C44 H44 0.9500 . ?
C45 C46 1.392(4) . yes
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.394(3) . yes
C51 C52 1.396(3) . yes
C52 C53 1.391(4) . yes
C52 H52 0.9500 . ?
C53 C54 1.386(4) . yes
C53 H53 0.9500 . ?
C54 C55 1.384(4) . yes
C54 H54 0.9500 . ?
C55 C56 1.389(4) . yes
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
F1 B1 1.391(4) . yes
F2 B1 1.401(4) . yes
F3 B1 1.391(4) . yes
F4 B1 1.381(4) . yes
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
C1 Ru1 C6 91.82(10) . . yes
C1 Ru1 C5 102.21(10) . . yes
C6 Ru1 C5 37.45(9) . . yes
C1 Ru1 C7 117.20(10) . . yes
C6 Ru1 C7 36.78(9) . . yes
C5 Ru1 C7 61.56(9) . . yes
C1 Ru1 P2 82.74(8) . . yes
C6 Ru1 P2 145.11(7) . . yes
C5 Ru1 P2 110.11(7) . . yes
C7 Ru1 P2 159.04(7) . . yes
C1 Ru1 C9 137.60(10) . . yes
C6 Ru1 C9 61.24(9) . . yes
C5 Ru1 C9 36.56(9) . . yes
C7 Ru1 C9 60.48(9) . . yes
P2 Ru1 C9 100.87(6) . . yes
C1 Ru1 C8 152.08(10) . . yes
C6 Ru1 C8 60.91(9) . . yes
C5 Ru1 C8 60.49(9) . . yes
C7 Ru1 C8 36.47(9) . . yes
P2 Ru1 C8 122.67(6) . . yes
C9 Ru1 C8 35.40(8) . . yes
C1 Ru1 P1 93.15(8) . . yes
C6 Ru1 P1 131.17(7) . . yes
C5 Ru1 P1 160.38(7) . . yes
C7 Ru1 P1 100.60(6) . . yes
P2 Ru1 P1 83.65(2) . . yes
C9 Ru1 P1 129.23(6) . . yes
C8 Ru1 P1 100.52(6) . . yes
C31 P1 C21 103.53(11) . . ?
C31 P1 C15 106.31(11) . . ?
C21 P1 C15 106.02(12) . . ?
C31 P1 Ru1 120.51(8) . . ?
C21 P1 Ru1 111.23(8) . . ?
C15 P1 Ru1 108.27(8) . . ?
C41 P2 C51 104.90(11) . . ?
C41 P2 C16 106.50(11) . . ?
C51 P2 C16 104.42(11) . . ?
C41 P2 Ru1 115.50(8) . . ?
C51 P2 Ru1 119.43(8) . . ?
C16 P2 Ru1 104.90(8) . . ?
C2 C1 Ru1 169.8(2) . . yes
C1 C2 C4 116.4(2) . . yes
C1 C2 C3 124.4(2) . . yes
C4 C2 C3 119.2(2) . . yes
N1 C3 C2 177.7(3) . . yes
N2 C4 C2 175.5(3) . . yes
C9 C5 C6 108.0(2) . . yes
C9 C5 C10 126.5(2) . . yes
C6 C5 C10 124.6(2) . . yes
C9 C5 Ru1 74.93(14) . . yes
C6 C5 Ru1 70.88(13) . . yes
C10 C5 Ru1 128.32(17) . . yes
C7 C6 C5 107.8(2) . . yes
C7 C6 C11 127.0(2) . . yes
C5 C6 C11 125.0(2) . . yes
C7 C6 Ru1 72.95(14) . . yes
C5 C6 Ru1 71.67(13) . . yes
C11 C6 Ru1 124.53(17) . . yes
C6 C7 C8 108.0(2) . . yes
C6 C7 C12 126.0(2) . . yes
C8 C7 C12 125.0(2) . . yes
C6 C7 Ru1 70.27(13) . . yes
C8 C7 Ru1 74.16(14) . . yes
C12 C7 Ru1 129.99(17) . . yes
C9 C8 C7 108.3(2) . . yes
C9 C8 C13 125.9(2) . . yes
C7 C8 C13 125.3(2) . . yes
C9 C8 Ru1 72.17(14) . . yes
C7 C8 Ru1 69.37(13) . . yes
C13 C8 Ru1 130.73(17) . . yes
C8 C9 C5 107.9(2) . . yes
C8 C9 C14 125.9(2) . . yes
C5 C9 C14 125.8(2) . . yes
C8 C9 Ru1 72.43(14) . . yes
C5 C9 Ru1 68.52(13) . . yes
C14 C9 Ru1 130.55(17) . . yes
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H15 109.5 . . ?
H14A C14 H15 109.5 . . ?
H14B C14 H15 109.5 . . ?
C16 C15 P1 110.19(17) . . yes
C16 C15 H15A 109.6 . . ?
P1 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
P1 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 P2 109.14(16) . . yes
C15 C16 H16A 109.9 . . ?
P2 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
P2 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C26 C21 C22 119.2(2) . . yes
C26 C21 P1 119.6(2) . . yes
C22 C21 P1 121.17(19) . . yes
C23 C22 C21 120.4(2) . . yes
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.1(3) . . yes
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.8(3) . . yes
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.6(3) . . yes
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.9(3) . . yes
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C36 C31 C32 119.3(2) . . yes
C36 C31 P1 121.94(19) . . yes
C32 C31 P1 118.61(19) . . yes
C33 C32 C31 120.0(2) . . yes
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.2(2) . . yes
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.0(2) . . yes
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.5(3) . . yes
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 119.9(2) . . yes
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C42 C41 C46 119.4(2) . . yes
C42 C41 P2 122.69(19) . . yes
C46 C41 P2 117.90(18) . . yes
C43 C42 C41 119.8(2) . . yes
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 120.6(3) . . yes
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.3(3) . . yes
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.9(3) . . yes
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.1(2) . . yes
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C56 C51 C52 119.2(2) . . yes
C56 C51 P2 118.64(19) . . yes
C52 C51 P2 121.93(19) . . yes
C53 C52 C51 119.9(2) . . yes
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.5(3) . . yes
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 119.8(3) . . yes
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.1(3) . . yes
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.5(2) . . yes
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
F4 B1 F1 110.0(2) . . yes
F4 B1 F3 109.8(3) . . yes
F1 B1 F3 110.4(2) . . yes
F4 B1 F2 109.0(2) . . yes
F1 B1 F2 109.0(2) . . yes
F3 B1 F2 108.6(2) . . yes
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 28.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 0.981
_refine_diff_density_min -0.682
_refine_diff_density_rms 0.088
# File processed with modiCIFer Dec. 16,2005. I.A.Guzei, UW-Madison.