#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/47/4084739.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_4084739
loop_
_publ_author_name
'Zhang, Hong'
'Lin, Ran'
'Li, Jinhua'
'Zhu, Jun'
'Xia, Haiping'
_publ_section_title
;
 Interconversion between Ruthenacyclohexadiene and Ruthenabenzene: A
 Combined Experimental and Theoretical Study
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5606
_journal_paper_doi               10.1021/om500550a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'C77 H60 N2 O2 P3 Ru, C24 H20 B,1.25(C2 H4 Cl2)'
_chemical_formula_sum            'C103.5 H85 B Cl2.5 N2 O2 P3 Ru'
_chemical_formula_weight         1682.15
_chemical_name_systematic
; 
 ? 
;
_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                106.02(3)
_cell_angle_beta                 92.77(3)
_cell_angle_gamma                94.43(3)
_cell_formula_units_Z            2
_cell_length_a                   14.719(3)
_cell_length_b                   14.721(3)
_cell_length_c                   20.342(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      6.03
_cell_volume                     4212.7(16)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP CCD'
_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  0.0958
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32536
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             1745
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         14369
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0704P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                7905
_reflns_number_total             14369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500550a_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        4212.6(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C103.50 H85 B Cl2.50 N2 O2 P3 Ru'
_cod_database_code               4084739
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
Ru1 Ru 0.05676(3) 0.08271(2) 0.305003(18) 0.02686(14) Uani 1 1 d .
P1 P -0.01428(9) 0.21817(8) 0.30847(6) 0.0294(3) Uani 1 1 d .
P2 P 0.23562(9) 0.07553(8) 0.12302(6) 0.0291(3) Uani 1 1 d .
P3 P 0.34358(9) 0.21755(8) 0.39956(6) 0.0280(3) Uani 1 1 d .
N1 N -0.0065(3) 0.0686(2) 0.3966(2) 0.0313(9) Uani 1 1 d .
N2 N 0.1082(3) -0.0523(2) 0.29356(18) 0.0286(9) Uani 1 1 d .
O1 O 0.1771(2) 0.1752(2) 0.43055(14) 0.0315(8) Uani 1 1 d .
O2 O -0.0521(2) -0.0166(2) 0.24176(15) 0.0333(8) Uani 1 1 d .
C1 C 0.1113(3) 0.0842(3) 0.2184(2) 0.0297(11) Uani 1 1 d .
H1 H 0.0707 0.0687 0.1797 0.036 Uiso 1 1 calc R
C2 C 0.2008(3) 0.1048(3) 0.2075(2) 0.0274(11) Uani 1 1 d .
C3 C 0.2773(3) 0.1429(3) 0.2628(2) 0.0328(12) Uani 1 1 d .
H3A H 0.3216 0.0963 0.2568 0.039 Uiso 1 1 calc R
H3B H 0.3075 0.1995 0.2550 0.039 Uiso 1 1 calc R
C4 C 0.2536(3) 0.1674(3) 0.3364(2) 0.0273(11) Uani 1 1 d .
C5 C 0.1665(3) 0.1479(3) 0.3575(2) 0.0289(11) Uani 1 1 d .
C11 C 0.0253(3) 0.1223(3) 0.4629(2) 0.0297(11) Uani 1 1 d .
C12 C 0.1107(3) 0.1755(3) 0.4766(2) 0.0298(11) Uani 1 1 d .
C13 C 0.1387(4) 0.2292(3) 0.5419(2) 0.0357(12) Uani 1 1 d .
H13 H 0.1958 0.2636 0.5500 0.043 Uiso 1 1 calc R
C14 C 0.0836(4) 0.2336(4) 0.5967(3) 0.0434(14) Uani 1 1 d .
H14 H 0.1029 0.2718 0.6404 0.052 Uiso 1 1 calc R
C15 C 0.0006(4) 0.1804(4) 0.5845(3) 0.0433(14) Uani 1 1 d .
H15 H -0.0359 0.1820 0.6208 0.052 Uiso 1 1 calc R
C16 C -0.0300(4) 0.1240(3) 0.5189(2) 0.0346(12) Uani 1 1 d .
C17 C -0.1143(4) 0.0670(4) 0.5062(3) 0.0441(14) Uani 1 1 d .
H17 H -0.1515 0.0679 0.5420 0.053 Uiso 1 1 calc R
C18 C -0.1414(4) 0.0110(3) 0.4421(3) 0.0412(13) Uani 1 1 d .
H18 H -0.1957 -0.0283 0.4337 0.049 Uiso 1 1 calc R
C19 C -0.0849(3) 0.0141(3) 0.3886(3) 0.0354(12) Uani 1 1 d .
H19 H -0.1036 -0.0245 0.3448 0.042 Uiso 1 1 calc R
C21 C 0.0501(3) -0.1279(3) 0.2540(2) 0.0317(12) Uani 1 1 d .
C22 C -0.0343(4) -0.1063(3) 0.2288(2) 0.0365(12) Uani 1 1 d .
C23 C -0.0952(4) -0.1821(3) 0.1930(3) 0.0514(15) Uani 1 1 d .
H23 H -0.1522 -0.1703 0.1774 0.062 Uiso 1 1 calc R
C24 C -0.0739(5) -0.2753(4) 0.1798(3) 0.0661(19) Uani 1 1 d .
H24 H -0.1164 -0.3244 0.1552 0.079 Uiso 1 1 calc R
C25 C 0.0090(5) -0.2960(4) 0.2024(3) 0.0565(16) Uani 1 1 d .
H25 H 0.0223 -0.3589 0.1931 0.068 Uiso 1 1 calc R
C26 C 0.0733(4) -0.2238(3) 0.2391(2) 0.0374(13) Uani 1 1 d .
C27 C 0.1600(4) -0.2364(4) 0.2656(3) 0.0487(15) Uani 1 1 d .
H27 H 0.1791 -0.2971 0.2566 0.058 Uiso 1 1 calc R
C28 C 0.2172(4) -0.1601(4) 0.3048(3) 0.0431(14) Uani 1 1 d .
H28 H 0.2745 -0.1687 0.3221 0.052 Uiso 1 1 calc R
C29 C 0.1870(4) -0.0694(3) 0.3181(2) 0.0357(12) Uani 1 1 d .
H29 H 0.2249 -0.0184 0.3459 0.043 Uiso 1 1 calc R
C111 C -0.1078(3) 0.1970(3) 0.2411(2) 0.0307(11) Uani 1 1 d .
C112 C -0.1098(4) 0.2460(4) 0.1922(3) 0.0447(14) Uani 1 1 d .
H112 H -0.0643 0.2942 0.1937 0.054 Uiso 1 1 calc R
C113 C -0.1807(4) 0.2231(4) 0.1402(3) 0.0518(15) Uani 1 1 d .
H113 H -0.1821 0.2567 0.1076 0.062 Uiso 1 1 calc R
C114 C -0.2476(4) 0.1521(4) 0.1367(3) 0.0493(14) Uani 1 1 d .
H114 H -0.2947 0.1383 0.1022 0.059 Uiso 1 1 calc R
C115 C -0.2457(4) 0.1010(4) 0.1837(3) 0.0445(14) Uani 1 1 d .
H115 H -0.2917 0.0530 0.1815 0.053 Uiso 1 1 calc R
C116 C -0.1756(3) 0.1211(3) 0.2342(2) 0.0379(12) Uani 1 1 d .
H116 H -0.1727 0.0839 0.2644 0.045 Uiso 1 1 calc R
C121 C -0.0680(3) 0.2664(3) 0.3892(2) 0.0311(11) Uani 1 1 d .
C122 C -0.1552(4) 0.2352(3) 0.4008(2) 0.0379(12) Uani 1 1 d .
H122 H -0.1910 0.1923 0.3650 0.045 Uiso 1 1 calc R
C123 C -0.1908(4) 0.2659(4) 0.4641(3) 0.0511(15) Uani 1 1 d .
H123 H -0.2495 0.2436 0.4708 0.061 Uiso 1 1 calc R
C124 C -0.1376(4) 0.3304(4) 0.5175(3) 0.0474(15) Uani 1 1 d .
H124 H -0.1608 0.3517 0.5602 0.057 Uiso 1 1 calc R
C125 C -0.0504(4) 0.3631(4) 0.5074(3) 0.0428(13) Uani 1 1 d .
H125 H -0.0147 0.4064 0.5430 0.051 Uiso 1 1 calc R
C126 C -0.0172(3) 0.3313(3) 0.4446(2) 0.0354(12) Uani 1 1 d .
H126 H 0.0417 0.3537 0.4383 0.042 Uiso 1 1 calc R
C131 C 0.0462(4) 0.3271(3) 0.2995(2) 0.0338(12) Uani 1 1 d .
C132 C 0.0037(4) 0.4129(3) 0.3150(3) 0.0480(14) Uani 1 1 d .
H132 H -0.0543 0.4143 0.3312 0.058 Uiso 1 1 calc R
C133 C 0.0483(5) 0.4949(3) 0.3063(3) 0.0563(17) Uani 1 1 d .
H133 H 0.0198 0.5508 0.3158 0.068 Uiso 1 1 calc R
C134 C 0.1346(5) 0.4932(4) 0.2835(3) 0.0622(18) Uani 1 1 d .
H134 H 0.1646 0.5484 0.2783 0.075 Uiso 1 1 calc R
C135 C 0.1770(4) 0.4112(3) 0.2684(3) 0.0515(15) Uani 1 1 d .
H135 H 0.2355 0.4108 0.2530 0.062 Uiso 1 1 calc R
C136 C 0.1326(4) 0.3289(3) 0.2761(2) 0.0368(12) Uani 1 1 d .
H136 H 0.1617 0.2733 0.2653 0.044 Uiso 1 1 calc R
C211 C 0.2604(3) -0.0466(3) 0.0962(2) 0.0315(11) Uani 1 1 d .
C212 C 0.2126(4) -0.1116(3) 0.1240(3) 0.0460(14) Uani 1 1 d .
H212 H 0.1715 -0.0907 0.1570 0.055 Uiso 1 1 calc R
C213 C 0.2265(4) -0.2065(4) 0.1026(3) 0.0558(17) Uani 1 1 d .
H213 H 0.1944 -0.2494 0.1210 0.067 Uiso 1 1 calc R
C214 C 0.2870(4) -0.2376(4) 0.0546(3) 0.0551(16) Uani 1 1 d .
H214 H 0.2956 -0.3018 0.0401 0.066 Uiso 1 1 calc R
C215 C 0.3353(4) -0.1748(4) 0.0274(3) 0.0460(14) Uani 1 1 d .
H215 H 0.3776 -0.1966 -0.0045 0.055 Uiso 1 1 calc R
C216 C 0.3216(4) -0.0792(3) 0.0471(2) 0.0373(12) Uani 1 1 d .
H216 H 0.3532 -0.0372 0.0276 0.045 Uiso 1 1 calc R
C221 C 0.3378(3) 0.1505(3) 0.1204(2) 0.0331(12) Uani 1 1 d .
C222 C 0.4236(4) 0.1251(4) 0.1352(2) 0.0377(12) Uani 1 1 d .
H222 H 0.4296 0.0661 0.1423 0.045 Uiso 1 1 calc R
C223 C 0.5002(4) 0.1872(4) 0.1393(3) 0.0465(14) Uani 1 1 d .
H223 H 0.5576 0.1699 0.1493 0.056 Uiso 1 1 calc R
C224 C 0.4918(4) 0.2750(4) 0.1286(3) 0.0548(16) Uani 1 1 d .
H224 H 0.5438 0.3162 0.1308 0.066 Uiso 1 1 calc R
C225 C 0.4073(4) 0.3019(4) 0.1148(3) 0.0515(15) Uani 1 1 d .
H225 H 0.4021 0.3615 0.1085 0.062 Uiso 1 1 calc R
C226 C 0.3296(4) 0.2399(3) 0.1103(2) 0.0421(13) Uani 1 1 d .
H226 H 0.2723 0.2577 0.1006 0.051 Uiso 1 1 calc R
C231 C 0.1503(3) 0.0925(3) 0.0622(2) 0.0336(12) Uani 1 1 d .
C232 C 0.1444(4) 0.0349(4) -0.0056(2) 0.0417(13) Uani 1 1 d .
H232 H 0.1801 -0.0158 -0.0176 0.050 Uiso 1 1 calc R
C233 C 0.0858(4) 0.0529(4) -0.0550(3) 0.0479(14) Uani 1 1 d .
H233 H 0.0831 0.0152 -0.1001 0.057 Uiso 1 1 calc R
C234 C 0.0322(4) 0.1260(5) -0.0370(3) 0.0564(16) Uani 1 1 d .
H234 H -0.0072 0.1376 -0.0703 0.068 Uiso 1 1 calc R
C235 C 0.0355(4) 0.1840(4) 0.0306(3) 0.0590(17) Uani 1 1 d .
H235 H -0.0016 0.2335 0.0424 0.071 Uiso 1 1 calc R
C236 C 0.0953(4) 0.1662(4) 0.0803(3) 0.0459(14) Uani 1 1 d .
H236 H 0.0981 0.2040 0.1254 0.055 Uiso 1 1 calc R
C311 C 0.3271(3) 0.3329(3) 0.4559(2) 0.0290(11) Uani 1 1 d .
C312 C 0.2455(3) 0.3742(3) 0.4502(2) 0.0337(12) Uani 1 1 d .
H312 H 0.1998 0.3438 0.4164 0.040 Uiso 1 1 calc R
C313 C 0.2340(4) 0.4608(3) 0.4957(3) 0.0408(13) Uani 1 1 d .
H313 H 0.1801 0.4889 0.4925 0.049 Uiso 1 1 calc R
C314 C 0.3011(4) 0.5057(4) 0.5455(3) 0.0445(14) Uani 1 1 d .
H314 H 0.2917 0.5630 0.5768 0.053 Uiso 1 1 calc R
C315 C 0.3816(4) 0.4672(4) 0.5495(3) 0.0469(14) Uani 1 1 d .
H315 H 0.4275 0.4992 0.5826 0.056 Uiso 1 1 calc R
C316 C 0.3955(4) 0.3815(3) 0.5049(2) 0.0385(13) Uani 1 1 d .
H316 H 0.4509 0.3559 0.5077 0.046 Uiso 1 1 calc R
C321 C 0.4481(3) 0.2380(3) 0.3605(2) 0.0306(11) Uani 1 1 d .
C322 C 0.4571(4) 0.3128(3) 0.3303(2) 0.0391(13) Uani 1 1 d .
H322 H 0.4087 0.3493 0.3287 0.047 Uiso 1 1 calc R
C323 C 0.5385(4) 0.3325(4) 0.3029(3) 0.0464(15) Uani 1 1 d .
H323 H 0.5438 0.3817 0.2825 0.056 Uiso 1 1 calc R
C324 C 0.6111(4) 0.2803(4) 0.3055(3) 0.0504(15) Uani 1 1 d .
H324 H 0.6656 0.2946 0.2876 0.060 Uiso 1 1 calc R
C325 C 0.6029(4) 0.2073(4) 0.3345(3) 0.0529(15) Uani 1 1 d .
H325 H 0.6519 0.1714 0.3356 0.063 Uiso 1 1 calc R
C326 C 0.5221(4) 0.1854(4) 0.3626(3) 0.0434(13) Uani 1 1 d .
H326 H 0.5179 0.1357 0.3826 0.052 Uiso 1 1 calc R
C331 C 0.3656(3) 0.1378(3) 0.4505(2) 0.0316(11) Uani 1 1 d .
C332 C 0.3664(3) 0.1636(3) 0.5219(2) 0.0370(12) Uani 1 1 d .
H332 H 0.3600 0.2263 0.5457 0.044 Uiso 1 1 calc R
C333 C 0.3764(3) 0.0972(4) 0.5580(3) 0.0431(14) Uani 1 1 d .
H333 H 0.3774 0.1151 0.6056 0.052 Uiso 1 1 calc R
C334 C 0.3850(4) 0.0041(4) 0.5224(3) 0.0457(14) Uani 1 1 d .
H334 H 0.3900 -0.0412 0.5461 0.055 Uiso 1 1 calc R
C335 C 0.3862(4) -0.0221(4) 0.4521(3) 0.0459(14) Uani 1 1 d .
H335 H 0.3931 -0.0847 0.4284 0.055 Uiso 1 1 calc R
C336 C 0.3771(3) 0.0447(3) 0.4170(2) 0.0370(12) Uani 1 1 d .
H336 H 0.3787 0.0266 0.3695 0.044 Uiso 1 1 calc R
C414 C 0.2498(4) 0.5075(5) 0.7651(4) 0.0632(17) Uani 1 1 d .
H41A H 0.1960 0.5365 0.7648 0.076 Uiso 1 1 calc R
C432 C 0.5505(4) 0.1923(4) 0.7759(3) 0.0525(16) Uani 1 1 d .
H43A H 0.6096 0.2218 0.7867 0.063 Uiso 1 1 calc R
C433 C 0.5369(6) 0.0976(4) 0.7714(3) 0.066(2) Uani 1 1 d .
H43B H 0.5855 0.0638 0.7785 0.079 Uiso 1 1 calc R
C413 C 0.2735(5) 0.4430(5) 0.7064(3) 0.0624(17) Uani 1 1 d .
H41B H 0.2361 0.4285 0.6660 0.075 Uiso 1 1 calc R
C423 C 0.6181(6) 0.4584(5) 0.9558(3) 0.075(2) Uani 1 1 d .
H42A H 0.5999 0.4650 0.9999 0.089 Uiso 1 1 calc R
C426 C 0.6695(4) 0.4417(4) 0.8269(3) 0.0579(16) Uani 1 1 d .
H42B H 0.6892 0.4374 0.7835 0.070 Uiso 1 1 calc R
C424 C 0.7052(6) 0.4899(5) 0.9466(4) 0.079(2) Uani 1 1 d .
H42C H 0.7462 0.5171 0.9844 0.094 Uiso 1 1 calc R
C446 C 0.5821(4) 0.4429(4) 0.6792(3) 0.0472(14) Uani 1 1 d .
H44A H 0.5767 0.4999 0.7122 0.057 Uiso 1 1 calc R
C416 C 0.3862(4) 0.4841(4) 0.8245(3) 0.0481(14) Uani 1 1 d .
H41C H 0.4235 0.5001 0.8650 0.058 Uiso 1 1 calc R
C436 C 0.3917(5) 0.2020(4) 0.7524(2) 0.0536(16) Uani 1 1 d .
H43C H 0.3424 0.2363 0.7478 0.064 Uiso 1 1 calc R
C445 C 0.6195(4) 0.4463(4) 0.6186(3) 0.0491(15) Uani 1 1 d .
H44B H 0.6395 0.5045 0.6122 0.059 Uiso 1 1 calc R
C415 C 0.3064(4) 0.5279(4) 0.8235(3) 0.0608(17) Uani 1 1 d .
H41D H 0.2913 0.5718 0.8630 0.073 Uiso 1 1 calc R
C434 C 0.4498(7) 0.0541(4) 0.7560(3) 0.073(2) Uani 1 1 d .
H43D H 0.4402 -0.0104 0.7520 0.088 Uiso 1 1 calc R
C442 C 0.5616(4) 0.2773(3) 0.6406(2) 0.0394(13) Uani 1 1 d .
H44C H 0.5430 0.2186 0.6468 0.047 Uiso 1 1 calc R
C412 C 0.3554(4) 0.3998(4) 0.7088(3) 0.0505(15) Uani 1 1 d .
H41E H 0.3710 0.3575 0.6688 0.061 Uiso 1 1 calc R
C422 C 0.5556(5) 0.4158(4) 0.8982(3) 0.0557(16) Uani 1 1 d .
H42D H 0.4974 0.3925 0.9051 0.067 Uiso 1 1 calc R
C443 C 0.5974(4) 0.2795(4) 0.5787(3) 0.0444(14) Uani 1 1 d .
H44D H 0.6010 0.2233 0.5444 0.053 Uiso 1 1 calc R
C421 C 0.5797(4) 0.4079(3) 0.8312(3) 0.0467(14) Uani 1 1 d .
C441 C 0.5522(3) 0.3583(3) 0.6933(2) 0.0355(12) Uani 1 1 d .
C435 C 0.3756(6) 0.1023(4) 0.7462(3) 0.070(2) Uani 1 1 d .
H43E H 0.3171 0.0712 0.7360 0.083 Uiso 1 1 calc R
C411 C 0.4137(4) 0.4164(3) 0.7670(3) 0.0358(12) Uani 1 1 d .
C444 C 0.6271(4) 0.3646(4) 0.5686(3) 0.0433(14) Uani 1 1 d .
H44E H 0.6522 0.3666 0.5279 0.052 Uiso 1 1 calc R
C431 C 0.4797(4) 0.2481(3) 0.7652(2) 0.0438(14) Uani 1 1 d .
C425 C 0.7315(5) 0.4815(4) 0.8828(4) 0.076(2) Uani 1 1 d .
H42E H 0.7908 0.5022 0.8763 0.092 Uiso 1 1 calc R
B1 B 0.5049(5) 0.3588(4) 0.7656(3) 0.0404(15) Uani 1 1 d .
C1S C 0.6806(5) 0.8208(5) 0.0763(3) 0.086(2) Uani 1 1 d .
H1SA H 0.7062 0.8667 0.1183 0.104 Uiso 1 1 calc R
H1SB H 0.7087 0.8355 0.0378 0.104 Uiso 1 1 calc R
C2S C 0.5843(5) 0.8222(5) 0.0693(3) 0.077(2) Uani 1 1 d .
H2SA H 0.5565 0.8115 0.1091 0.093 Uiso 1 1 calc R
H2SB H 0.5582 0.7738 0.0287 0.093 Uiso 1 1 calc R
C3S C -0.0124(13) 0.4549(9) -0.0021(7) 0.102(6) Uani 0.50 1 d PD
H3SA H 0.0403 0.4187 -0.0099 0.122 Uiso 0.50 1 calc PR
H3SB H -0.0572 0.4286 -0.0406 0.122 Uiso 0.50 1 calc PR
Cl1A Cl 0.69957(15) 0.70047(13) 0.07823(13) 0.1125(8) Uani 1 1 d .
Cl2A Cl 0.56683(12) 0.94160(12) 0.06189(8) 0.0684(5) Uani 1 1 d .
Cl3A Cl -0.0611(3) 0.4456(2) 0.07658(19) 0.0949(14) Uani 0.50 1 d PD
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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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
C5 Ru1 C1 91.05(19) .
C5 Ru1 N2 91.60(17) .
C1 Ru1 N2 87.21(15) .
C5 Ru1 N1 92.03(16) .
C1 Ru1 N1 175.25(15) .
N2 Ru1 N1 89.09(13) .
C5 Ru1 O2 168.31(15) .
C1 Ru1 O2 86.64(16) .
N2 Ru1 O2 76.86(13) .
N1 Ru1 O2 89.63(13) .
C5 Ru1 P1 95.54(13) .
C1 Ru1 P1 92.07(13) .
N2 Ru1 P1 172.84(11) .
N1 Ru1 P1 91.23(10) .
O2 Ru1 P1 95.99(9) .
C131 P1 C111 101.0(2) .
C131 P1 C121 100.0(2) .
C111 P1 C121 104.7(2) .
C131 P1 Ru1 123.01(17) .
C111 P1 Ru1 112.20(15) .
C121 P1 Ru1 113.64(14) .
C2 P2 C231 112.6(2) .
C2 P2 C211 110.4(2) .
C231 P2 C211 108.0(2) .
C2 P2 C221 108.9(2) .
C231 P2 C221 107.9(2) .
C211 P2 C221 108.8(2) .
C4 P3 C331 110.5(2) .
C4 P3 C321 110.8(2) .
C331 P3 C321 107.0(2) .
C4 P3 C311 115.1(2) .
C331 P3 C311 109.1(2) .
C321 P3 C311 103.9(2) .
C19 N1 C11 118.2(4) .
C19 N1 Ru1 118.1(3) .
C11 N1 Ru1 123.3(3) .
C29 N2 C21 118.7(4) .
C29 N2 Ru1 127.5(3) .
C21 N2 Ru1 113.8(3) .
C12 O1 C5 128.5(4) .
C22 O2 Ru1 113.2(3) .
C2 C1 Ru1 128.9(3) .
C1 C2 C3 125.5(4) .
C1 C2 P2 119.4(3) .
C3 C2 P2 114.8(3) .
C4 C3 C2 118.1(4) .
C5 C4 C3 124.2(4) .
C5 C4 P3 118.7(3) .
C3 C4 P3 117.0(3) .
C4 C5 O1 105.2(4) .
C4 C5 Ru1 130.5(3) .
O1 C5 Ru1 123.8(3) .
N1 C11 C12 121.9(4) .
N1 C11 C16 119.9(4) .
C12 C11 C16 118.2(4) .
C13 C12 O1 113.0(4) .
C13 C12 C11 120.4(4) .
O1 C12 C11 126.4(4) .
C12 C13 C14 121.7(5) .
C15 C14 C13 118.7(5) .
C14 C15 C16 121.4(5) .
C15 C16 C17 121.8(4) .
C15 C16 C11 119.6(5) .
C17 C16 C11 118.7(5) .
C18 C17 C16 120.5(5) .
C17 C18 C19 118.2(5) .
N1 C19 C18 124.3(5) .
N2 C21 C22 116.7(4) .
N2 C21 C26 122.1(5) .
C22 C21 C26 121.1(5) .
O2 C22 C23 123.7(5) .
O2 C22 C21 119.4(4) .
C23 C22 C21 116.9(5) .
C22 C23 C24 122.1(6) .
C25 C24 C23 120.9(5) .
C24 C25 C26 120.3(5) .
C25 C26 C27 125.4(5) .
C25 C26 C21 118.6(5) .
C27 C26 C21 116.0(5) .
C28 C27 C26 121.0(5) .
C27 C28 C29 118.6(5) .
N2 C29 C28 123.6(5) .
C112 C111 C116 117.8(5) .
C112 C111 P1 122.8(4) .
C116 C111 P1 119.1(3) .
C111 C112 C113 119.9(5) .
C114 C113 C112 120.9(5) .
C113 C114 C115 120.2(5) .
C114 C115 C116 119.7(5) .
C115 C116 C111 121.4(5) .
C122 C121 C126 116.8(4) .
C122 C121 P1 123.1(4) .
C126 C121 P1 119.8(4) .
C121 C122 C123 122.0(5) .
C122 C123 C124 119.1(5) .
C125 C124 C123 120.2(5) .
C126 C125 C124 119.3(5) .
C125 C126 C121 122.6(5) .
C136 C131 C132 117.7(4) .
C136 C131 P1 122.1(4) .
C132 C131 P1 120.2(4) .
C133 C132 C131 120.3(5) .
C134 C133 C132 119.8(5) .
C135 C134 C133 120.8(5) .
C134 C135 C136 119.7(5) .
C131 C136 C135 121.7(5) .
C216 C211 C212 119.1(4) .
C216 C211 P2 122.6(3) .
C212 C211 P2 118.2(4) .
C213 C212 C211 120.1(5) .
C214 C213 C212 120.3(5) .
C213 C214 C215 120.5(5) .
C214 C215 C216 120.5(5) .
C215 C216 C211 119.5(4) .
C222 C221 C226 119.4(5) .
C222 C221 P2 121.1(4) .
C226 C221 P2 119.2(4) .
C223 C222 C221 120.3(5) .
C222 C223 C224 120.2(5) .
C225 C224 C223 120.4(5) .
C224 C225 C226 120.0(5) .
C225 C226 C221 119.8(5) .
C236 C231 C232 119.6(5) .
C236 C231 P2 120.8(4) .
C232 C231 P2 119.4(4) .
C233 C232 C231 120.4(5) .
C234 C233 C232 119.7(5) .
C233 C234 C235 121.2(5) .
C236 C235 C234 119.0(6) .
C231 C236 C235 120.0(5) .
C316 C311 C312 119.3(4) .
C316 C311 P3 120.1(4) .
C312 C311 P3 120.5(4) .
C313 C312 C311 118.9(5) .
C314 C313 C312 120.6(5) .
C315 C314 C313 120.4(5) .
C314 C315 C316 120.4(5) .
C315 C316 C311 120.1(5) .
C326 C321 C322 118.5(5) .
C326 C321 P3 122.3(3) .
C322 C321 P3 119.1(4) .
C323 C322 C321 120.0(5) .
C324 C323 C322 121.0(5) .
C325 C324 C323 119.5(5) .
C324 C325 C326 121.2(5) .
C321 C326 C325 119.9(5) .
C336 C331 C332 118.0(4) .
C336 C331 P3 118.3(4) .
C332 C331 P3 123.6(4) .
C333 C332 C331 121.0(5) .
C334 C333 C332 119.2(5) .
C335 C334 C333 120.5(5) .
C334 C335 C336 119.7(5) .
C335 C336 C331 121.6(5) .
C415 C414 C413 119.2(6) .
C433 C432 C431 123.9(6) .
C434 C433 C432 118.2(7) .
C414 C413 C412 118.9(6) .
C424 C423 C422 120.2(7) .
C425 C426 C421 124.6(6) .
C425 C424 C423 120.0(7) .
C445 C446 C441 123.4(5) .
C415 C416 C411 123.1(5) .
C431 C436 C435 121.1(6) .
C444 C445 C446 120.1(5) .
C414 C415 C416 120.7(6) .
C433 C434 C435 122.6(6) .
C441 C442 C443 123.3(4) .
C411 C412 C413 124.1(5) .
C421 C422 C423 121.5(7) .
C444 C443 C442 119.7(5) .
C426 C421 C422 114.2(6) .
C426 C421 B1 125.6(5) .
C422 C421 B1 120.1(5) .
C442 C441 C446 114.1(4) .
C442 C441 B1 124.6(4) .
C446 C441 B1 121.2(4) .
C434 C435 C436 118.0(7) .
C412 C411 C416 114.0(5) .
C412 C411 B1 120.4(5) .
C416 C411 B1 125.6(5) .
C445 C444 C443 119.4(5) .
C436 C431 C432 116.0(5) .
C436 C431 B1 124.1(5) .
C432 C431 B1 119.8(5) .
C424 C425 C426 119.5(8) .
C411 B1 C431 112.2(5) .
C411 B1 C421 113.0(4) .
C431 B1 C421 107.4(4) .
C411 B1 C441 106.7(4) .
C431 B1 C441 107.9(4) .
C421 B1 C441 109.4(4) .
C2S C1S Cl1A 105.6(5) .
C1S C2S Cl2A 104.9(5) .
C3S C3S Cl3A 110.3(14) 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C5 1.924(5) .
Ru1 C1 1.975(4) .
Ru1 N2 2.139(4) .
Ru1 N1 2.175(4) .
Ru1 O2 2.182(3) .
Ru1 P1 2.3078(14) .
P1 C131 1.832(5) .
P1 C111 1.839(5) .
P1 C121 1.842(5) .
P2 C2 1.764(4) .
P2 C231 1.800(5) .
P2 C211 1.801(5) .
P2 C221 1.806(5) .
P3 C4 1.763(5) .
P3 C331 1.804(4) .
P3 C321 1.807(5) .
P3 C311 1.809(5) .
N1 C19 1.330(6) .
N1 C11 1.399(6) .
N2 C29 1.309(6) .
N2 C21 1.382(6) .
O1 C12 1.385(5) .
O1 C5 1.425(5) .
O2 C22 1.322(5) .
C1 C2 1.372(6) .
C2 C3 1.509(6) .
C3 C4 1.506(6) .
C4 C5 1.405(6) .
C11 C12 1.403(6) .
C11 C16 1.427(6) .
C12 C13 1.370(6) .
C13 C14 1.399(6) .
C14 C15 1.372(7) .
C15 C16 1.396(7) .
C16 C17 1.413(7) .
C17 C18 1.358(7) .
C18 C19 1.410(6) .
C21 C22 1.413(7) .
C21 C26 1.431(6) .
C22 C23 1.384(7) .
C23 C24 1.387(7) .
C24 C25 1.369(8) .
C25 C26 1.386(7) .
C26 C27 1.407(7) .
C27 C28 1.378(7) .
C28 C29 1.399(7) .
C111 C112 1.383(6) .
C111 C116 1.411(6) .
C112 C113 1.400(7) .
C113 C114 1.363(7) .
C114 C115 1.372(7) .
C115 C116 1.375(7) .
C121 C122 1.382(6) .
C121 C126 1.399(6) .
C122 C123 1.384(7) .
C123 C124 1.389(7) .
C124 C125 1.381(7) .
C125 C126 1.362(6) .
C131 C136 1.379(7) .
C131 C132 1.417(7) .
C132 C133 1.388(7) .
C133 C134 1.372(8) .
C134 C135 1.367(8) .
C135 C136 1.384(6) .
C211 C216 1.388(6) .
C211 C212 1.401(6) .
C212 C213 1.378(7) .
C213 C214 1.362(8) .
C214 C215 1.372(7) .
C215 C216 1.386(6) .
C221 C222 1.387(7) .
C221 C226 1.400(6) .
C222 C223 1.379(7) .
C223 C224 1.383(7) .
C224 C225 1.373(8) .
C225 C226 1.391(7) .
C231 C236 1.382(7) .
C231 C232 1.400(7) .
C232 C233 1.386(7) .
C233 C234 1.362(8) .
C234 C235 1.401(8) .
C235 C236 1.399(7) .
C311 C316 1.385(6) .
C311 C312 1.401(7) .
C312 C313 1.382(6) .
C313 C314 1.368(7) .
C314 C315 1.361(7) .
C315 C316 1.371(7) .
C321 C326 1.390(7) .
C321 C322 1.402(6) .
C322 C323 1.389(7) .
C323 C324 1.370(8) .
C324 C325 1.361(7) .
C325 C326 1.397(7) .
C331 C336 1.380(6) .
C331 C332 1.396(6) .
C332 C333 1.388(6) .
C333 C334 1.381(7) .
C334 C335 1.376(7) .
C335 C336 1.376(6) .
C414 C415 1.364(8) .
C414 C413 1.384(8) .
C432 C433 1.369(7) .
C432 C431 1.421(8) .
C433 C434 1.369(10) .
C413 C412 1.410(8) .
C423 C424 1.367(10) .
C423 C422 1.419(9) .
C426 C425 1.385(8) .
C426 C421 1.391(8) .
C424 C425 1.349(9) .
C446 C445 1.385(7) .
C446 C441 1.397(6) .
C416 C415 1.385(8) .
C416 C411 1.411(7) .
C436 C431 1.393(8) .
C436 C435 1.438(7) .
C445 C444 1.360(7) .
C434 C435 1.383(10) .
C442 C441 1.387(7) .
C442 C443 1.396(6) .
C412 C411 1.382(7) .
C422 C421 1.401(7) .
C443 C444 1.366(6) .
C421 B1 1.649(8) .
C441 B1 1.656(7) .
C411 B1 1.639(8) .
C431 B1 1.640(7) .
C1S C2S 1.420(9) .
C1S Cl1A 1.825(8) .
C2S Cl2A 1.841(7) .
C3S C3S 1.33(2) 2_565
C3S Cl3A 1.820(12) .
