# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'
#TrackingRef '- YABO310.cif'

_journal_coden_Cambridge         0222
#------------------ AUDIT DETAILS -------------------------------------------#

#------------------ AUTHOR DETAILS -------------------------------------------#

# Name and address of author for correspondence

# Name and address of author for correspondence

_publ_contact_author_name        'Lionel Delaude'
_publ_contact_author_address     
;
Chemistry Department
University of Liege
Sart-Tilman par 4000
Liege, Belgium
;
_publ_contact_author_email       l.delaude@ulg.ac.be
_publ_requested_category         FM
_publ_author_name                'Lionel Delaude'

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_RuCl2(PCy3)(BMes)(=CHPh)
_database_code_depnum_ccdc_archive 'CCDC 808482'
#TrackingRef '- YABO310.cif'

_audit_creation_date             2010-05-04T11:23:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C50 H65 Cl2 N2 P1 Ru1'
_chemical_formula_sum            'C50 H65 Cl2 N2 P Ru'
_chemical_formula_weight         896.98
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_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                   9.7323(5)
_cell_length_b                   37.4221(19)
_cell_length_c                   12.4794(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.151(2)
_cell_angle_gamma                90
_cell_volume                     4545.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1916
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      1703
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.8910
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1432
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_number            46648
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.09
_diffrn_reflns_theta_max         23.3
_diffrn_reflns_theta_full        23.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             6516
_reflns_number_gt                4050
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^ > 2\s(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^)+(0.0307P)^2^+6.8106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6516
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Ru Ru -1.2594 0.8363 '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'

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
C1 C 0.0847(6) 0.14338(16) 0.1747(5) 0.0201(15) Uani 1 1 d . . .
C2 C -0.0495(6) 0.16626(16) 0.0392(4) 0.0194(15) Uani 1 1 d . . .
C3 C -0.1475(6) 0.18378(16) -0.0221(5) 0.0254(16) Uani 1 1 d . . .
H3 H -0.2146 0.1988 0.0096 0.03 Uiso 1 1 calc R . .
C4 C -0.1429(7) 0.17831(17) -0.1312(5) 0.0294(17) Uani 1 1 d . . .
H4 H -0.2086 0.1899 -0.1758 0.035 Uiso 1 1 calc R . .
C5 C -0.0446(7) 0.15625(17) -0.1779(5) 0.0313(18) Uani 1 1 d . . .
H5 H -0.0445 0.1531 -0.2534 0.038 Uiso 1 1 calc R . .
C6 C 0.0535(7) 0.13877(17) -0.1159(5) 0.0322(18) Uani 1 1 d . . .
H6 H 0.1212 0.1237 -0.1468 0.039 Uiso 1 1 calc R . .
C7 C 0.0469(6) 0.14460(16) -0.0074(4) 0.0208(16) Uani 1 1 d . . .
C8 C -0.1045(6) 0.18731(16) 0.2209(4) 0.0177(15) Uani 1 1 d . . .
C9 C -0.0554(6) 0.22058(17) 0.2517(4) 0.0204(15) Uani 1 1 d . . .
C10 C -0.1404(6) 0.24203(16) 0.3130(4) 0.0222(16) Uani 1 1 d . . .
H10 H -0.1069 0.2645 0.3367 0.027 Uiso 1 1 calc R . .
C11 C -0.2734(7) 0.23181(17) 0.3412(4) 0.0227(16) Uani 1 1 d . . .
C12 C -0.3171(6) 0.19874(18) 0.3095(4) 0.0263(17) Uani 1 1 d . . .
H12 H -0.4063 0.1911 0.3302 0.032 Uiso 1 1 calc R . .
C13 C -0.2368(6) 0.17565(17) 0.2481(4) 0.0209(16) Uani 1 1 d . . .
C14 C 0.0855(6) 0.23325(16) 0.2210(5) 0.0273(17) Uani 1 1 d . . .
H14A H 0.0988 0.2578 0.2463 0.041 Uiso 1 1 calc R . .
H14B H 0.0949 0.2326 0.1429 0.041 Uiso 1 1 calc R . .
H14C H 0.1548 0.2177 0.2537 0.041 Uiso 1 1 calc R . .
C15 C -0.3641(6) 0.25595(18) 0.4059(5) 0.0362(19) Uani 1 1 d . . .
H15A H -0.3886 0.277 0.3631 0.054 Uiso 1 1 calc R . .
H15B H -0.3151 0.2636 0.4707 0.054 Uiso 1 1 calc R . .
H15C H -0.4478 0.2431 0.4261 0.054 Uiso 1 1 calc R . .
C16 C -0.2862(6) 0.13933(16) 0.2147(5) 0.0268(17) Uani 1 1 d . . .
H16A H -0.237 0.121 0.2556 0.04 Uiso 1 1 calc R . .
H16B H -0.269 0.1359 0.138 0.04 Uiso 1 1 calc R . .
H16C H -0.385 0.1374 0.2286 0.04 Uiso 1 1 calc R . .
C17 C 0.2516(7) 0.11029(17) 0.0554(4) 0.0229(16) Uani 1 1 d . . .
C18 C 0.3732(6) 0.12927(18) 0.0391(4) 0.0226(15) Uani 1 1 d . . .
C19 C 0.4889(7) 0.10905(19) 0.0102(4) 0.0291(17) Uani 1 1 d . . .
H19 H 0.5744 0.121 0.002 0.035 Uiso 1 1 calc R . .
C20 C 0.4836(8) 0.0728(2) -0.0068(5) 0.0356(19) Uani 1 1 d . . .
C21 C 0.3583(8) 0.05592(19) 0.0038(5) 0.038(2) Uani 1 1 d . . .
H21 H 0.3524 0.0311 -0.0117 0.046 Uiso 1 1 calc R . .
C22 C 0.2397(7) 0.07387(18) 0.0364(5) 0.0299(18) Uani 1 1 d . . .
C23 C 0.3807(6) 0.16918(17) 0.0462(5) 0.0297(17) Uani 1 1 d . . .
H23A H 0.3319 0.1798 -0.0149 0.045 Uiso 1 1 calc R . .
H23B H 0.4771 0.1767 0.045 0.045 Uiso 1 1 calc R . .
H23C H 0.338 0.1772 0.1131 0.045 Uiso 1 1 calc R . .
C24 C 0.6134(8) 0.0530(2) -0.0378(5) 0.055(2) Uani 1 1 d . . .
H24A H 0.6622 0.0454 0.0271 0.082 Uiso 1 1 calc R . .
H24B H 0.6726 0.0689 -0.0798 0.082 Uiso 1 1 calc R . .
H24C H 0.5893 0.032 -0.0808 0.082 Uiso 1 1 calc R . .
C25 C 0.1029(7) 0.05486(18) 0.0426(5) 0.039(2) Uani 1 1 d . . .
H25A H 0.0723 0.0541 0.1173 0.058 Uiso 1 1 calc R . .
H25B H 0.1129 0.0304 0.0154 0.058 Uiso 1 1 calc R . .
H25C H 0.035 0.0677 -0.0008 0.058 Uiso 1 1 calc R . .
C26 C 0.0222(6) 0.14973(17) 0.4043(4) 0.0200(15) Uani 1 1 d . . .
H26 H -0.072(5) 0.1361(14) 0.405(4) 0.024 Uiso 1 1 d . . .
C27 C 0.0160(7) 0.18018(18) 0.4763(4) 0.0247(16) Uani 1 1 d . . .
C28 C -0.1076(7) 0.18639(19) 0.5299(5) 0.0328(18) Uani 1 1 d . . .
H28 H -0.1825 0.1706 0.5182 0.039 Uiso 1 1 calc R . .
C29 C -0.1245(8) 0.2152(2) 0.6004(5) 0.041(2) Uani 1 1 d . . .
H29 H -0.2108 0.2192 0.6337 0.049 Uiso 1 1 calc R . .
C30 C -0.0163(9) 0.23735(19) 0.6210(5) 0.044(2) Uani 1 1 d . . .
H30 H -0.0268 0.2566 0.67 0.052 Uiso 1 1 calc R . .
C31 C 0.1089(8) 0.23201(18) 0.5706(5) 0.040(2) Uani 1 1 d . . .
H31 H 0.1833 0.2477 0.5849 0.048 Uiso 1 1 calc R . .
C32 C 0.1261(7) 0.20375(18) 0.4992(5) 0.0358(19) Uani 1 1 d . . .
H32 H 0.2126 0.2003 0.4656 0.043 Uiso 1 1 calc R . .
C33 C 0.3749(6) 0.05871(15) 0.4113(4) 0.0185(15) Uani 1 1 d . . .
H33 H 0.4278 0.0486 0.473 0.022 Uiso 1 1 calc R . .
C34 C 0.4803(6) 0.07590(16) 0.3358(5) 0.0234(16) Uani 1 1 d . . .
H34A H 0.4328 0.0854 0.2716 0.028 Uiso 1 1 calc R . .
H34B H 0.5263 0.0961 0.3727 0.028 Uiso 1 1 calc R . .
C35 C 0.5880(6) 0.04827(16) 0.3015(5) 0.0285(17) Uani 1 1 d . . .
H35A H 0.6532 0.0594 0.2508 0.034 Uiso 1 1 calc R . .
H35B H 0.6406 0.0403 0.3651 0.034 Uiso 1 1 calc R . .
C36 C 0.5202(6) 0.01625(16) 0.2485(4) 0.0230(16) Uani 1 1 d . . .
H36A H 0.591 -0.0019 0.2316 0.028 Uiso 1 1 calc R . .
H36B H 0.4768 0.0238 0.1804 0.028 Uiso 1 1 calc R . .
C37 C 0.4116(6) -0.00030(16) 0.3211(5) 0.0264(17) Uani 1 1 d . . .
H37A H 0.365 -0.02 0.2826 0.032 Uiso 1 1 calc R . .
H37B H 0.4566 -0.0104 0.3855 0.032 Uiso 1 1 calc R . .
C38 C 0.3058(6) 0.02736(16) 0.3550(5) 0.0248(16) Uani 1 1 d . . .
H38A H 0.2384 0.0162 0.404 0.03 Uiso 1 1 calc R . .
H38B H 0.2555 0.0361 0.2911 0.03 Uiso 1 1 calc R . .
C39 C 0.3666(6) 0.12005(16) 0.5571(4) 0.0216(15) Uani 1 1 d . . .
H39 H 0.4039 0.1395 0.5106 0.026 Uiso 1 1 calc R . .
C40 C 0.4928(6) 0.10281(17) 0.6103(5) 0.0303(18) Uani 1 1 d . . .
H40A H 0.4628 0.0845 0.6626 0.036 Uiso 1 1 calc R . .
H40B H 0.5499 0.0909 0.5553 0.036 Uiso 1 1 calc R . .
C41 C 0.5776(6) 0.13156(18) 0.6676(5) 0.0337(18) Uani 1 1 d . . .
H41A H 0.6558 0.1201 0.705 0.04 Uiso 1 1 calc R . .
H41B H 0.6154 0.1483 0.6137 0.04 Uiso 1 1 calc R . .
C42 C 0.4942(6) 0.15225(18) 0.7475(5) 0.0328(18) Uani 1 1 d . . .
H42A H 0.5508 0.1719 0.7768 0.039 Uiso 1 1 calc R . .
H42B H 0.469 0.1363 0.8076 0.039 Uiso 1 1 calc R . .
C43 C 0.3655(7) 0.16757(17) 0.6987(5) 0.0372(19) Uani 1 1 d . . .
H43A H 0.3904 0.1864 0.6466 0.045 Uiso 1 1 calc R . .
H43B H 0.3092 0.1787 0.7556 0.045 Uiso 1 1 calc R . .
C44 C 0.2821(6) 0.13896(16) 0.6428(5) 0.0279(17) Uani 1 1 d . . .
H44A H 0.2001 0.15 0.6092 0.034 Uiso 1 1 calc R . .
H44B H 0.2501 0.1213 0.6961 0.034 Uiso 1 1 calc R . .
C45 C 0.1370(6) 0.06452(16) 0.5489(4) 0.0197(15) Uani 1 1 d . . .
H45 H 0.098 0.0469 0.4968 0.024 Uiso 1 1 calc R . .
C46 C 0.2050(6) 0.04167(17) 0.6347(5) 0.0264(17) Uani 1 1 d . . .
H46A H 0.243 0.0573 0.6915 0.032 Uiso 1 1 calc R . .
H46B H 0.282 0.0281 0.6028 0.032 Uiso 1 1 calc R . .
C47 C 0.1018(6) 0.01552(17) 0.6842(5) 0.0272(17) Uani 1 1 d . . .
H47A H 0.0715 -0.0018 0.629 0.033 Uiso 1 1 calc R . .
H47B H 0.1473 0.002 0.7425 0.033 Uiso 1 1 calc R . .
C48 C -0.0227(7) 0.03498(18) 0.7289(5) 0.0333(18) Uani 1 1 d . . .
H48A H 0.0059 0.0505 0.7892 0.04 Uiso 1 1 calc R . .
H48B H -0.0899 0.0174 0.7565 0.04 Uiso 1 1 calc R . .
C49 C -0.0896(7) 0.05753(17) 0.6418(5) 0.0316(18) Uani 1 1 d . . .
H49A H -0.1246 0.0417 0.5844 0.038 Uiso 1 1 calc R . .
H49B H -0.1688 0.0706 0.6723 0.038 Uiso 1 1 calc R . .
C50 C 0.0110(6) 0.08413(16) 0.5941(5) 0.0258(16) Uani 1 1 d . . .
H50A H 0.0407 0.1013 0.6499 0.031 Uiso 1 1 calc R . .
H50B H -0.0348 0.0978 0.5361 0.031 Uiso 1 1 calc R . .
Cl1 Cl 0.33774(16) 0.16653(4) 0.32073(12) 0.0258(4) Uani 1 1 d . . .
Cl2 Cl -0.00981(16) 0.07777(4) 0.30303(12) 0.0262(4) Uani 1 1 d . . .
N1 N -0.0246(5) 0.16558(13) 0.1493(4) 0.0181(12) Uani 1 1 d . . .
N2 N 0.1286(5) 0.13110(13) 0.0767(3) 0.0199(12) Uani 1 1 d . . .
Ru1 Ru 0.14974(5) 0.125947(14) 0.32299(4) 0.01778(15) Uani 1 1 d . . .
P1 P 0.25542(17) 0.09241(4) 0.46765(12) 0.0188(4) 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
C1 0.012(4) 0.021(4) 0.028(4) -0.001(3) 0.000(3) -0.008(3)
C2 0.016(4) 0.024(4) 0.018(3) -0.005(3) -0.007(3) -0.001(3)
C3 0.020(4) 0.024(4) 0.033(4) 0.001(3) -0.001(3) 0.002(3)
C4 0.026(4) 0.038(5) 0.024(4) 0.003(3) -0.016(3) -0.002(4)
C5 0.040(5) 0.037(5) 0.017(3) -0.003(3) -0.006(3) 0.006(4)
C6 0.041(5) 0.034(5) 0.022(4) -0.004(3) -0.003(3) 0.005(4)
C7 0.028(4) 0.021(4) 0.014(3) 0.006(3) -0.005(3) 0.000(3)
C8 0.014(4) 0.022(4) 0.018(3) 0.002(3) -0.003(3) 0.006(3)
C9 0.018(4) 0.026(4) 0.017(3) 0.003(3) 0.002(3) 0.001(3)
C10 0.027(4) 0.017(4) 0.023(4) 0.006(3) -0.006(3) 0.000(3)
C11 0.027(4) 0.021(4) 0.020(3) 0.003(3) -0.005(3) 0.008(3)
C12 0.010(4) 0.041(5) 0.028(4) 0.006(3) -0.006(3) 0.002(3)
C13 0.017(4) 0.026(4) 0.020(3) 0.004(3) -0.010(3) 0.000(3)
C14 0.022(4) 0.019(4) 0.041(4) 0.000(3) 0.003(3) -0.004(3)
C15 0.026(4) 0.050(5) 0.033(4) -0.002(4) 0.003(3) 0.015(4)
C16 0.013(4) 0.031(4) 0.036(4) -0.001(3) -0.003(3) -0.010(3)
C17 0.027(4) 0.023(4) 0.019(3) 0.001(3) -0.010(3) 0.010(3)
C18 0.023(4) 0.024(4) 0.021(3) -0.002(3) -0.006(3) 0.007(4)
C19 0.025(4) 0.043(5) 0.019(3) -0.002(3) -0.004(3) 0.009(4)
C20 0.049(6) 0.034(5) 0.024(4) -0.010(3) -0.005(4) 0.022(4)
C21 0.064(6) 0.027(5) 0.023(4) -0.007(3) -0.012(4) 0.012(4)
C22 0.044(5) 0.027(5) 0.019(4) -0.005(3) -0.005(3) 0.004(4)
C23 0.020(4) 0.037(5) 0.032(4) 0.002(3) 0.001(3) 0.004(4)
C24 0.058(6) 0.060(6) 0.046(5) -0.004(4) 0.003(4) 0.039(5)
C25 0.051(5) 0.029(5) 0.035(4) -0.007(3) -0.007(4) -0.004(4)
C26 0.023(4) 0.023(4) 0.014(3) 0.002(3) -0.001(3) -0.004(3)
C27 0.023(4) 0.034(5) 0.018(3) 0.005(3) 0.001(3) 0.007(3)
C28 0.033(5) 0.046(5) 0.020(4) 0.006(3) -0.003(3) 0.003(4)
C29 0.041(5) 0.061(6) 0.020(4) 0.002(4) 0.004(4) 0.025(5)
C30 0.080(7) 0.023(5) 0.029(4) -0.004(3) 0.003(4) 0.012(5)
C31 0.047(6) 0.023(4) 0.049(5) -0.013(4) -0.011(4) 0.005(4)
C32 0.030(5) 0.035(5) 0.042(4) 0.008(4) -0.006(4) 0.008(4)
C33 0.021(4) 0.015(4) 0.019(3) 0.003(3) -0.005(3) 0.003(3)
C34 0.023(4) 0.022(4) 0.025(3) 0.000(3) 0.002(3) -0.006(3)
C35 0.025(4) 0.026(4) 0.034(4) -0.001(3) 0.005(3) 0.004(3)
C36 0.025(4) 0.023(4) 0.022(3) -0.003(3) -0.001(3) 0.011(3)
C37 0.027(4) 0.021(4) 0.031(4) -0.002(3) 0.000(3) -0.005(3)
C38 0.017(4) 0.023(4) 0.034(4) -0.003(3) 0.003(3) 0.005(3)
C39 0.017(4) 0.024(4) 0.024(3) 0.000(3) 0.000(3) -0.005(3)
C40 0.026(4) 0.036(5) 0.030(4) 0.000(3) -0.008(3) 0.003(4)
C41 0.025(4) 0.040(5) 0.035(4) -0.003(4) -0.019(3) 0.000(4)
C42 0.028(4) 0.034(5) 0.036(4) -0.009(3) -0.010(3) -0.004(4)
C43 0.030(4) 0.030(4) 0.051(5) -0.011(4) -0.005(4) -0.004(4)
C44 0.025(4) 0.025(4) 0.033(4) -0.010(3) -0.009(3) 0.002(3)
C45 0.016(4) 0.026(4) 0.017(3) 0.001(3) -0.003(3) -0.004(3)
C46 0.021(4) 0.032(4) 0.026(4) 0.002(3) 0.000(3) -0.003(3)
C47 0.030(4) 0.025(4) 0.027(4) 0.011(3) -0.002(3) -0.008(3)
C48 0.032(5) 0.040(5) 0.028(4) 0.006(3) 0.005(3) -0.018(4)
C49 0.031(4) 0.030(4) 0.034(4) 0.006(3) 0.009(3) -0.005(4)
C50 0.029(4) 0.020(4) 0.029(4) 0.004(3) 0.009(3) 0.000(3)
Cl1 0.0180(10) 0.0299(10) 0.0294(9) 0.0062(8) -0.0020(7) -0.0069(8)
Cl2 0.0256(10) 0.0222(10) 0.0307(9) 0.0024(7) -0.0081(7) -0.0062(8)
N1 0.014(3) 0.020(3) 0.021(3) -0.002(2) -0.003(2) -0.003(3)
N2 0.024(3) 0.017(3) 0.019(3) 0.001(2) 0.001(2) 0.002(3)
Ru1 0.0159(3) 0.0185(3) 0.0189(3) 0.0008(3) -0.0022(2) -0.0002(3)
P1 0.0191(10) 0.0189(10) 0.0185(8) 0.0010(7) -0.0019(7) -0.0014(8)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N2 1.376(7) . ?
C1 N1 1.385(7) . ?
C1 Ru1 2.060(6) . ?
C2 C7 1.371(8) . ?
C2 C3 1.386(8) . ?
C2 N1 1.394(6) . ?
C3 C4 1.378(7) . ?
C3 H3 0.95 . ?
C4 C5 1.393(8) . ?
C4 H4 0.95 . ?
C5 C6 1.391(8) . ?
C5 H5 0.95 . ?
C6 C7 1.372(7) . ?
C6 H6 0.95 . ?
C7 N2 1.409(7) . ?
C8 C9 1.388(8) . ?
C8 C13 1.401(8) . ?
C8 N1 1.438(7) . ?
C9 C10 1.384(8) . ?
C9 C14 1.502(8) . ?
C10 C11 1.396(8) . ?
C10 H10 0.95 . ?
C11 C12 1.367(8) . ?
C11 C15 1.500(8) . ?
C12 C13 1.396(8) . ?
C12 H12 0.95 . ?
C13 C16 1.500(8) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C22 1.388(8) . ?
C17 C18 1.396(8) . ?
C17 N2 1.453(7) . ?
C18 C19 1.404(8) . ?
C18 C23 1.498(8) . ?
C19 C20 1.374(9) . ?
C19 H19 0.95 . ?
C20 C21 1.380(9) . ?
C20 C24 1.515(9) . ?
C21 C22 1.397(9) . ?
C21 H21 0.95 . ?
C22 C25 1.511(9) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.453(8) . ?
C26 Ru1 1.835(6) . ?
C26 H26 1.05(5) . ?
C27 C28 1.397(8) . ?
C27 C32 1.417(9) . ?
C28 C29 1.401(9) . ?
C28 H28 0.95 . ?
C29 C30 1.365(9) . ?
C29 H29 0.95 . ?
C30 C31 1.387(9) . ?
C30 H30 0.95 . ?
C31 C32 1.393(9) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 C38 1.523(8) . ?
C33 C34 1.536(7) . ?
C33 P1 1.855(6) . ?
C33 H33 1 . ?
C34 C35 1.534(8) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.519(8) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.525(8) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.522(8) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C44 1.525(8) . ?
C39 C40 1.537(8) . ?
C39 P1 1.866(6) . ?
C39 H39 1 . ?
C40 C41 1.532(8) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.502(8) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.505(8) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 C44 1.514(8) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 C46 1.521(8) . ?
C45 C50 1.538(8) . ?
C45 P1 1.857(6) . ?
C45 H45 1 . ?
C46 C47 1.533(8) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 C48 1.522(8) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.521(8) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.519(8) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
Cl1 Ru1 2.3781(16) . ?
Cl2 Ru1 2.3920(16) . ?
Ru1 P1 2.4252(16) . ?

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
N2 C1 N1 103.7(5) . . ?
N2 C1 Ru1 126.7(4) . . ?
N1 C1 Ru1 129.0(4) . . ?
C7 C2 C3 121.0(5) . . ?
C7 C2 N1 106.9(5) . . ?
C3 C2 N1 132.1(6) . . ?
C4 C3 C2 116.8(6) . . ?
C4 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C3 C4 C5 121.7(6) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 116.1(6) . . ?
C7 C6 H6 122 . . ?
C5 C6 H6 122 . . ?
C6 C7 C2 123.2(6) . . ?
C6 C7 N2 130.5(6) . . ?
C2 C7 N2 106.3(5) . . ?
C9 C8 C13 121.9(6) . . ?
C9 C8 N1 119.5(5) . . ?
C13 C8 N1 118.2(5) . . ?
C10 C9 C8 117.9(6) . . ?
C10 C9 C14 120.3(6) . . ?
C8 C9 C14 121.8(5) . . ?
C9 C10 C11 122.4(6) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 117.6(6) . . ?
C12 C11 C15 121.2(6) . . ?
C10 C11 C15 121.2(6) . . ?
C11 C12 C13 123.1(6) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C8 117.1(6) . . ?
C12 C13 C16 122.2(6) . . ?
C8 C13 C16 120.6(6) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 123.0(6) . . ?
C22 C17 N2 119.3(6) . . ?
C18 C17 N2 117.0(6) . . ?
C17 C18 C19 116.4(6) . . ?
C17 C18 C23 122.7(6) . . ?
C19 C18 C23 120.9(6) . . ?
C20 C19 C18 122.8(7) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C19 C20 C21 118.0(7) . . ?
C19 C20 C24 119.4(7) . . ?
C21 C20 C24 122.6(7) . . ?
C20 C21 C22 122.6(7) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C17 C22 C21 117.0(7) . . ?
C17 C22 C25 121.7(6) . . ?
C21 C22 C25 121.2(6) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 Ru1 138.7(5) . . ?
C27 C26 H26 110(3) . . ?
Ru1 C26 H26 111(3) . . ?
C28 C27 C32 116.8(6) . . ?
C28 C27 C26 117.6(6) . . ?
C32 C27 C26 125.5(6) . . ?
C27 C28 C29 122.1(7) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 119.6(7) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.4(7) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 120.5(7) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.6(7) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C38 C33 C34 109.6(5) . . ?
C38 C33 P1 114.9(4) . . ?
C34 C33 P1 111.6(4) . . ?
C38 C33 H33 106.8 . . ?
C34 C33 H33 106.8 . . ?
P1 C33 H33 106.8 . . ?
C35 C34 C33 110.3(5) . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 110.9(5) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108 . . ?
C35 C36 C37 111.3(5) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108 . . ?
C38 C37 C36 111.1(5) . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108 . . ?
C37 C38 C33 110.7(5) . . ?
C37 C38 H38A 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C44 C39 C40 108.9(5) . . ?
C44 C39 P1 111.3(4) . . ?
C40 C39 P1 119.2(4) . . ?
C44 C39 H39 105.4 . . ?
C40 C39 H39 105.4 . . ?
P1 C39 H39 105.4 . . ?
C41 C40 C39 109.6(5) . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C40 112.4(5) . . ?
C42 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 112.3(5) . . ?
C41 C42 H42A 109.2 . . ?
C43 C42 H42A 109.2 . . ?
C41 C42 H42B 109.2 . . ?
C43 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 C44 111.2(5) . . ?
C42 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108 . . ?
C43 C44 C39 111.2(5) . . ?
C43 C44 H44A 109.4 . . ?
C39 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C39 C44 H44B 109.4 . . ?
H44A C44 H44B 108 . . ?
C46 C45 C50 110.9(5) . . ?
C46 C45 P1 115.5(4) . . ?
C50 C45 P1 115.4(4) . . ?
C46 C45 H45 104.5 . . ?
C50 C45 H45 104.5 . . ?
P1 C45 H45 104.5 . . ?
C45 C46 C47 111.0(5) . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108 . . ?
C48 C47 C46 111.4(5) . . ?
C48 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108 . . ?
C47 C48 C49 110.1(5) . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C49 C48 H48B 109.6 . . ?
H48A C48 H48B 108.2 . . ?
C50 C49 C48 111.7(5) . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C48 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 C45 110.3(5) . . ?
C49 C50 H50A 109.6 . . ?
C45 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C45 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C1 N1 C2 111.6(5) . . ?
C1 N1 C8 127.8(5) . . ?
C2 N1 C8 120.6(5) . . ?
C1 N2 C7 111.5(5) . . ?
C1 N2 C17 126.8(5) . . ?
C7 N2 C17 121.3(4) . . ?
C26 Ru1 C1 97.8(2) . . ?
C26 Ru1 Cl1 102.6(2) . . ?
C1 Ru1 Cl1 91.24(16) . . ?
C26 Ru1 Cl2 89.0(2) . . ?
C1 Ru1 Cl2 86.98(16) . . ?
Cl1 Ru1 Cl2 168.35(6) . . ?
C26 Ru1 P1 97.23(18) . . ?
C1 Ru1 P1 163.98(17) . . ?
Cl1 Ru1 P1 90.83(5) . . ?
Cl2 Ru1 P1 87.79(5) . . ?
C33 P1 C45 102.4(3) . . ?
C33 P1 C39 103.9(3) . . ?
C45 P1 C39 110.2(3) . . ?
C33 P1 Ru1 109.56(18) . . ?
C45 P1 Ru1 115.75(19) . . ?
C39 P1 Ru1 113.8(2) . . ?

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
C7 C2 C3 C4 0.0(9) . . . . ?
N1 C2 C3 C4 -179.7(6) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
C4 C5 C6 C7 0.1(10) . . . . ?
C5 C6 C7 C2 -0.1(10) . . . . ?
C5 C6 C7 N2 179.6(6) . . . . ?
C3 C2 C7 C6 0.1(10) . . . . ?
N1 C2 C7 C6 179.9(6) . . . . ?
C3 C2 C7 N2 -179.7(5) . . . . ?
N1 C2 C7 N2 0.1(6) . . . . ?
C13 C8 C9 C10 1.4(8) . . . . ?
N1 C8 C9 C10 174.4(5) . . . . ?
C13 C8 C9 C14 -179.0(5) . . . . ?
N1 C8 C9 C14 -5.9(8) . . . . ?
C8 C9 C10 C11 -2.1(8) . . . . ?
C14 C9 C10 C11 178.3(5) . . . . ?
C9 C10 C11 C12 2.4(8) . . . . ?
C9 C10 C11 C15 -178.8(5) . . . . ?
C10 C11 C12 C13 -2.0(9) . . . . ?
C15 C11 C12 C13 179.1(5) . . . . ?
C11 C12 C13 C8 1.4(9) . . . . ?
C11 C12 C13 C16 179.6(5) . . . . ?
C9 C8 C13 C12 -1.0(8) . . . . ?
N1 C8 C13 C12 -174.2(5) . . . . ?
C9 C8 C13 C16 -179.2(5) . . . . ?
N1 C8 C13 C16 7.6(8) . . . . ?
C22 C17 C18 C19 -5.1(8) . . . . ?
N2 C17 C18 C19 -175.1(5) . . . . ?
C22 C17 C18 C23 171.9(5) . . . . ?
N2 C17 C18 C23 2.0(8) . . . . ?
C17 C18 C19 C20 3.2(8) . . . . ?
C23 C18 C19 C20 -174.0(5) . . . . ?
C18 C19 C20 C21 1.0(9) . . . . ?
C18 C19 C20 C24 180.0(5) . . . . ?
C19 C20 C21 C22 -3.5(10) . . . . ?
C24 C20 C21 C22 177.5(6) . . . . ?
C18 C17 C22 C21 2.8(9) . . . . ?
N2 C17 C22 C21 172.6(5) . . . . ?
C18 C17 C22 C25 -172.9(5) . . . . ?
N2 C17 C22 C25 -3.1(8) . . . . ?
C20 C21 C22 C17 1.7(9) . . . . ?
C20 C21 C22 C25 177.4(6) . . . . ?
Ru1 C26 C27 C28 -173.7(5) . . . . ?
Ru1 C26 C27 C32 4.6(11) . . . . ?
C32 C27 C28 C29 2.1(9) . . . . ?
C26 C27 C28 C29 -179.5(6) . . . . ?
C27 C28 C29 C30 -2.3(10) . . . . ?
C28 C29 C30 C31 1.5(10) . . . . ?
C29 C30 C31 C32 -0.6(11) . . . . ?
C30 C31 C32 C27 0.5(10) . . . . ?
C28 C27 C32 C31 -1.2(9) . . . . ?
C26 C27 C32 C31 -179.5(6) . . . . ?
C38 C33 C34 C35 -58.5(6) . . . . ?
P1 C33 C34 C35 173.1(4) . . . . ?
C33 C34 C35 C36 57.0(7) . . . . ?
C34 C35 C36 C37 -55.2(7) . . . . ?
C35 C36 C37 C38 55.3(7) . . . . ?
C36 C37 C38 C33 -57.2(6) . . . . ?
C34 C33 C38 C37 58.7(6) . . . . ?
P1 C33 C38 C37 -174.7(4) . . . . ?
C44 C39 C40 C41 -58.1(7) . . . . ?
P1 C39 C40 C41 172.8(4) . . . . ?
C39 C40 C41 C42 55.7(7) . . . . ?
C40 C41 C42 C43 -53.2(8) . . . . ?
C41 C42 C43 C44 53.1(8) . . . . ?
C42 C43 C44 C39 -56.9(7) . . . . ?
C40 C39 C44 C43 59.5(7) . . . . ?
P1 C39 C44 C43 -167.1(4) . . . . ?
C50 C45 C46 C47 55.4(7) . . . . ?
P1 C45 C46 C47 -170.9(4) . . . . ?
C45 C46 C47 C48 -55.9(7) . . . . ?
C46 C47 C48 C49 56.0(7) . . . . ?
C47 C48 C49 C50 -57.3(7) . . . . ?
C48 C49 C50 C45 57.3(7) . . . . ?
C46 C45 C50 C49 -56.1(7) . . . . ?
P1 C45 C50 C49 170.2(4) . . . . ?
N2 C1 N1 C2 1.4(6) . . . . ?
Ru1 C1 N1 C2 -169.8(4) . . . . ?
N2 C1 N1 C8 -176.1(5) . . . . ?
Ru1 C1 N1 C8 12.7(9) . . . . ?
C7 C2 N1 C1 -1.0(7) . . . . ?
C3 C2 N1 C1 178.7(6) . . . . ?
C7 C2 N1 C8 176.7(5) . . . . ?
C3 C2 N1 C8 -3.5(10) . . . . ?
C9 C8 N1 C1 82.3(7) . . . . ?
C13 C8 N1 C1 -104.3(7) . . . . ?
C9 C8 N1 C2 -95.0(7) . . . . ?
C13 C8 N1 C2 78.4(7) . . . . ?
N1 C1 N2 C7 -1.4(6) . . . . ?
Ru1 C1 N2 C7 170.2(4) . . . . ?
N1 C1 N2 C17 171.8(5) . . . . ?
Ru1 C1 N2 C17 -16.6(8) . . . . ?
C6 C7 N2 C1 -178.9(6) . . . . ?
C2 C7 N2 C1 0.8(7) . . . . ?
C6 C7 N2 C17 7.5(10) . . . . ?
C2 C7 N2 C17 -172.8(5) . . . . ?
C22 C17 N2 C1 103.3(7) . . . . ?
C18 C17 N2 C1 -86.3(7) . . . . ?
C22 C17 N2 C7 -84.1(7) . . . . ?
C18 C17 N2 C7 86.3(7) . . . . ?
C27 C26 Ru1 C1 -107.1(7) . . . . ?
C27 C26 Ru1 Cl1 -14.1(7) . . . . ?
C27 C26 Ru1 Cl2 166.1(7) . . . . ?
C27 C26 Ru1 P1 78.4(7) . . . . ?
N2 C1 Ru1 C26 -170.7(5) . . . . ?
N1 C1 Ru1 C26 -1.3(6) . . . . ?
N2 C1 Ru1 Cl1 86.4(5) . . . . ?
N1 C1 Ru1 Cl1 -104.2(5) . . . . ?
N2 C1 Ru1 Cl2 -82.1(5) . . . . ?
N1 C1 Ru1 Cl2 87.3(5) . . . . ?
N2 C1 Ru1 P1 -11.0(10) . . . . ?
N1 C1 Ru1 P1 158.4(4) . . . . ?
C38 C33 P1 C45 51.9(5) . . . . ?
C34 C33 P1 C45 177.5(4) . . . . ?
C38 C33 P1 C39 166.6(4) . . . . ?
C34 C33 P1 C39 -67.8(4) . . . . ?
C38 C33 P1 Ru1 -71.5(4) . . . . ?
C34 C33 P1 Ru1 54.1(4) . . . . ?
C46 C45 P1 C33 57.0(5) . . . . ?
C50 C45 P1 C33 -171.5(4) . . . . ?
C46 C45 P1 C39 -53.1(5) . . . . ?
C50 C45 P1 C39 78.5(5) . . . . ?
C46 C45 P1 Ru1 176.1(4) . . . . ?
C50 C45 P1 Ru1 -52.3(5) . . . . ?
C44 C39 P1 C33 -157.2(4) . . . . ?
C40 C39 P1 C33 -29.2(5) . . . . ?
C44 C39 P1 C45 -48.2(5) . . . . ?
C40 C39 P1 C45 79.9(5) . . . . ?
C44 C39 P1 Ru1 83.7(4) . . . . ?
C40 C39 P1 Ru1 -148.2(4) . . . . ?
C26 Ru1 P1 C33 170.7(3) . . . . ?
C1 Ru1 P1 C33 11.0(6) . . . . ?
Cl1 Ru1 P1 C33 -86.5(2) . . . . ?
Cl2 Ru1 P1 C33 82.0(2) . . . . ?
C26 Ru1 P1 C45 55.6(3) . . . . ?
C1 Ru1 P1 C45 -104.2(6) . . . . ?
Cl1 Ru1 P1 C45 158.4(2) . . . . ?
Cl2 Ru1 P1 C45 -33.2(2) . . . . ?
C26 Ru1 P1 C39 -73.5(3) . . . . ?
C1 Ru1 P1 C39 126.8(6) . . . . ?
Cl1 Ru1 P1 C39 29.3(2) . . . . ?
Cl2 Ru1 P1 C39 -162.2(2) . . . . ?

# END of CIF

# Attachment '- YABO366A.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2012-07-02 at 13:34:38
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.4
# Request file : h:\monocristal\wingx\files\archive.reqdat
# CIF files read : yabo366a struct

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_RhCl(COD)(BMes)
_database_code_depnum_ccdc_archive 'CCDC 891838'
#TrackingRef '- YABO366A.cif'

_audit_creation_date             2012-07-02T13:34:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C33 H38 Cl1 N2 Rh1'
_chemical_formula_sum            'C33 H38 Cl N2 Rh'
_chemical_formula_weight         601.01
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_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                   13.077(3)
_cell_length_b                   11.325(3)
_cell_length_c                   19.269(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.374(3)
_cell_angle_gamma                90
_cell_volume                     2815.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1853
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.41
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.8904
_exptl_absorpt_correction_T_min  0.7370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromador  graphite
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_number            23108
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             5540
_reflns_number_gt                4470
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'BRUKER Smart'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^ > 2\s(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^)+(0.0269P)^2^+4.8193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5540
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.094
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C -0.0333(2) 0.2308(2) 0.29906(15) 0.0138(6) Uani 1 1 d . . .
C2 C -0.2093(2) 0.2475(2) 0.29022(15) 0.0150(6) Uani 1 1 d . . .
C3 C -0.1861(2) 0.2491(3) 0.22263(15) 0.0142(6) Uani 1 1 d . . .
C4 C -0.1109(2) 0.2519(3) 0.41026(15) 0.0151(6) Uani 1 1 d . . .
C5 C -0.1166(2) 0.3669(3) 0.43479(15) 0.0165(6) Uani 1 1 d . . .
C6 C -0.1230(2) 0.3822(3) 0.50598(15) 0.0184(6) Uani 1 1 d . . .
H6 H -0.1269 0.4599 0.524 0.022 Uiso 1 1 calc R . .
C7 C -0.1239(2) 0.2862(3) 0.55086(15) 0.0180(6) Uani 1 1 d . . .
C8 C -0.1167(2) 0.1734(3) 0.52426(15) 0.0173(6) Uani 1 1 d . . .
H8 H -0.1152 0.1078 0.5551 0.021 Uiso 1 1 calc R . .
C9 C -0.1117(2) 0.1532(3) 0.45330(15) 0.0171(6) Uani 1 1 d . . .
C10 C -0.1183(3) 0.4731(3) 0.38740(16) 0.0207(7) Uani 1 1 d . . .
H10A H -0.0623 0.4666 0.3595 0.031 Uiso 1 1 calc R . .
H10B H -0.1087 0.545 0.4161 0.031 Uiso 1 1 calc R . .
H10C H -0.1851 0.4768 0.3559 0.031 Uiso 1 1 calc R . .
C11 C -0.1382(3) 0.3053(3) 0.62613(16) 0.0245(7) Uani 1 1 d . . .
H11A H -0.2082 0.3353 0.6273 0.037 Uiso 1 1 calc R . .
H11B H -0.087 0.3626 0.6484 0.037 Uiso 1 1 calc R . .
H11C H -0.1287 0.2302 0.6517 0.037 Uiso 1 1 calc R . .
C12 C -0.1126(3) 0.0306(3) 0.42427(17) 0.0231(7) Uani 1 1 d . . .
H12A H -0.1794 0.0156 0.3943 0.035 Uiso 1 1 calc R . .
H12B H -0.1024 -0.0263 0.4631 0.035 Uiso 1 1 calc R . .
H12C H -0.0567 0.0222 0.3964 0.035 Uiso 1 1 calc R . .
C13 C -0.0267(2) 0.2490(3) 0.16935(15) 0.0158(6) Uani 1 1 d . . .
C14 C 0.0027(2) 0.3617(3) 0.15073(15) 0.0186(6) Uani 1 1 d . . .
C15 C 0.0482(2) 0.3731(3) 0.09078(16) 0.0230(7) Uani 1 1 d . . .
H15 H 0.0699 0.4489 0.078 0.028 Uiso 1 1 calc R . .
C16 C 0.0628(2) 0.2764(3) 0.04914(16) 0.0248(8) Uani 1 1 d . . .
C17 C 0.0290(2) 0.1674(3) 0.06791(16) 0.0235(7) Uani 1 1 d . . .
H17 H 0.0384 0.101 0.0395 0.028 Uiso 1 1 calc R . .
C18 C -0.0185(2) 0.1507(3) 0.12701(16) 0.0194(7) Uani 1 1 d . . .
C19 C -0.0206(3) 0.4709(3) 0.19012(17) 0.0275(8) Uani 1 1 d . . .
H19A H 0.0321 0.5312 0.1865 0.041 Uiso 1 1 calc R . .
H19B H -0.02 0.4512 0.2397 0.041 Uiso 1 1 calc R . .
H19C H -0.0891 0.5014 0.1697 0.041 Uiso 1 1 calc R . .
C20 C 0.1075(3) 0.2916(4) -0.01767(17) 0.0354(9) Uani 1 1 d . . .
H20A H 0.1583 0.229 -0.0209 0.053 Uiso 1 1 calc R . .
H20B H 0.1416 0.3687 -0.0173 0.053 Uiso 1 1 calc R . .
H20C H 0.0518 0.2868 -0.0583 0.053 Uiso 1 1 calc R . .
C21 C -0.0641(3) 0.0328(3) 0.14041(17) 0.0243(7) Uani 1 1 d . . .
H21A H -0.0788 0.0303 0.1887 0.036 Uiso 1 1 calc R . .
H21B H -0.0147 -0.0298 0.134 0.036 Uiso 1 1 calc R . .
H21C H -0.1285 0.0209 0.1073 0.036 Uiso 1 1 calc R . .
C22 C 0.1416(3) 0.3317(3) 0.40769(17) 0.0224(7) Uani 1 1 d . . .
H22 H 0.0746 0.3687 0.4147 0.027 Uiso 1 1 calc R A 1
C23 C 0.1705(3) 0.3681(3) 0.34514(19) 0.0278(8) Uani 1 1 d . C .
H23 H 0.126 0.4291 0.3174 0.033 Uiso 1 1 calc R B 1
C24 C 0.2916(6) 0.3773(6) 0.3457(5) 0.0259(18) Uani 0.647(16) 1 d P C 1
H24A H 0.3056 0.4445 0.3158 0.031 Uiso 0.647(16) 1 calc PR C 1
H24B H 0.3266 0.3935 0.3943 0.031 Uiso 0.647(16) 1 calc PR C 1
C24B C 0.2580(10) 0.3863(10) 0.3074(10) 0.031(4) Uani 0.353(16) 1 d P C 2
H24C H 0.2964 0.4586 0.3248 0.037 Uiso 0.353(16) 1 calc PR C 2
H24D H 0.2325 0.3959 0.2564 0.037 Uiso 0.353(16) 1 calc PR C 2
C25 C 0.3342(3) 0.2715(4) 0.3207(2) 0.0363(9) Uani 1 1 d . . .
H25A H 0.4082 0.2662 0.3422 0.044 Uiso 1 1 calc R C 1
H25B H 0.3311 0.2783 0.2692 0.044 Uiso 1 1 calc R C 1
C26 C 0.2813(2) 0.1590(3) 0.33591(17) 0.0245(7) Uani 1 1 d . C .
H26 H 0.2955 0.091 0.3057 0.029 Uiso 1 1 calc R . .
C27 C 0.2600(2) 0.1264(3) 0.40054(16) 0.0210(7) Uani 1 1 d . . .
H27 H 0.261 0.0392 0.4086 0.025 Uiso 1 1 calc R C .
C28 C 0.2857(3) 0.1983(3) 0.46689(17) 0.0294(8) Uani 1 1 d . C .
H28A H 0.3517 0.2406 0.466 0.035 Uiso 1 1 calc R D 1
H28B H 0.2964 0.144 0.5077 0.035 Uiso 1 1 calc R D 1
C29 C 0.2028(6) 0.2879(7) 0.4772(4) 0.0217(16) Uani 0.647(16) 1 d P C 1
H29A H 0.236 0.3561 0.504 0.026 Uiso 0.647(16) 1 calc PR C 1
H29B H 0.1543 0.2514 0.5054 0.026 Uiso 0.647(16) 1 calc PR C 1
C29B C 0.2401(13) 0.3174(12) 0.4621(7) 0.024(3) Uani 0.353(16) 1 d P C 2
H29C H 0.2927 0.3738 0.4507 0.028 Uiso 0.353(16) 1 calc PR C 2
H29D H 0.2239 0.3392 0.5089 0.028 Uiso 0.353(16) 1 calc PR C 2
C30 C -0.2617(2) 0.2623(3) 0.16421(15) 0.0173(6) Uani 1 1 d . . .
H30 H -0.2451 0.264 0.118 0.021 Uiso 1 1 calc R . .
C31 C -0.3630(2) 0.2728(3) 0.17609(16) 0.0194(7) Uani 1 1 d . . .
H31 H -0.4174 0.2813 0.1372 0.023 Uiso 1 1 calc R . .
C32 C -0.3867(2) 0.2712(3) 0.24448(17) 0.0213(7) Uani 1 1 d . . .
H32 H -0.4568 0.2792 0.2511 0.026 Uiso 1 1 calc R . .
C33 C -0.3101(2) 0.2583(3) 0.30242(16) 0.0191(7) Uani 1 1 d . . .
H33 H -0.3261 0.2568 0.3488 0.023 Uiso 1 1 calc R . .
N1 N -0.11518(19) 0.2373(2) 0.33517(12) 0.0143(5) Uani 1 1 d . . .
N2 N -0.07841(19) 0.2383(2) 0.22971(12) 0.0140(5) Uani 1 1 d . . .
Cl1 Cl 0.07808(6) -0.00529(7) 0.30150(4) 0.02250(18) Uani 1 1 d . . .
Rh1 Rh 0.117027(18) 0.19132(2) 0.336003(12) 0.01381(8) Uani 1 1 d . C .

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
C1 0.0180(16) 0.0104(14) 0.0132(14) -0.0003(11) 0.0028(12) -0.0009(11)
C2 0.0205(16) 0.0095(14) 0.0148(14) 0.0010(12) 0.0027(12) -0.0012(12)
C3 0.0177(16) 0.0122(15) 0.0137(14) -0.0010(12) 0.0059(12) -0.0013(12)
C4 0.0137(15) 0.0207(16) 0.0112(14) -0.0024(12) 0.0024(11) 0.0015(12)
C5 0.0175(16) 0.0150(15) 0.0172(15) 0.0005(12) 0.0035(12) -0.0010(12)
C6 0.0228(17) 0.0153(16) 0.0175(15) -0.0035(12) 0.0048(13) 0.0012(12)
C7 0.0176(15) 0.0228(17) 0.0131(14) -0.0013(12) 0.0008(12) 0.0013(12)
C8 0.0187(16) 0.0188(16) 0.0151(15) 0.0053(12) 0.0045(12) 0.0030(12)
C9 0.0167(16) 0.0176(15) 0.0172(15) -0.0002(12) 0.0029(12) 0.0026(12)
C10 0.0275(18) 0.0145(16) 0.0208(16) 0.0006(13) 0.0059(13) 0.0012(13)
C11 0.0349(19) 0.0233(17) 0.0159(15) -0.0013(14) 0.0061(14) 0.0040(15)
C12 0.035(2) 0.0147(16) 0.0211(17) -0.0004(13) 0.0082(14) 0.0029(14)
C13 0.0134(15) 0.0231(17) 0.0110(14) 0.0004(12) 0.0021(11) -0.0003(12)
C14 0.0164(16) 0.0228(17) 0.0155(15) 0.0031(13) -0.0011(12) -0.0027(13)
C15 0.0174(16) 0.0322(19) 0.0190(16) 0.0051(14) 0.0020(13) -0.0077(14)
C16 0.0140(16) 0.045(2) 0.0159(15) 0.0019(15) 0.0032(12) -0.0017(14)
C17 0.0180(16) 0.035(2) 0.0171(15) -0.0047(14) 0.0027(13) 0.0063(14)
C18 0.0166(16) 0.0223(16) 0.0180(15) -0.0010(13) -0.0007(12) 0.0032(13)
C19 0.040(2) 0.0201(17) 0.0231(17) 0.0018(14) 0.0058(15) -0.0038(15)
C20 0.0243(18) 0.065(3) 0.0184(17) 0.0012(17) 0.0076(14) -0.0029(18)
C21 0.0318(19) 0.0188(17) 0.0224(17) -0.0048(13) 0.0044(14) 0.0006(14)
C22 0.0239(17) 0.0170(17) 0.0240(17) -0.0080(13) -0.0029(13) 0.0028(13)
C23 0.034(2) 0.0114(16) 0.041(2) -0.0031(14) 0.0157(16) -0.0038(14)
C24 0.029(4) 0.026(3) 0.024(4) -0.001(3) 0.008(3) -0.012(3)
C24B 0.018(6) 0.031(6) 0.044(9) 0.009(6) 0.002(6) -0.004(5)
C25 0.0233(19) 0.052(2) 0.035(2) 0.0075(18) 0.0091(16) -0.0047(17)
C26 0.0168(16) 0.0314(19) 0.0266(18) -0.0042(14) 0.0077(13) 0.0045(14)
C27 0.0151(16) 0.0206(17) 0.0263(17) 0.0023(14) 0.0003(13) 0.0059(13)
C28 0.0309(19) 0.036(2) 0.0194(16) 0.0034(15) -0.0030(14) 0.0076(16)
C29 0.027(4) 0.023(4) 0.015(3) -0.001(2) 0.002(2) -0.005(3)
C29B 0.036(8) 0.018(6) 0.015(6) -0.006(5) -0.003(5) 0.000(5)
C30 0.0232(17) 0.0154(15) 0.0132(14) 0.0003(12) 0.0024(12) -0.0002(13)
C31 0.0195(16) 0.0185(16) 0.0191(15) 0.0013(13) -0.0003(13) 0.0008(12)
C32 0.0161(16) 0.0231(17) 0.0256(17) 0.0016(13) 0.0060(13) 0.0015(13)
C33 0.0244(17) 0.0192(16) 0.0150(15) 0.0008(13) 0.0070(13) 0.0007(13)
N1 0.0171(13) 0.0137(12) 0.0125(12) 0.0000(10) 0.0036(10) 0.0017(10)
N2 0.0180(13) 0.0142(12) 0.0097(11) -0.0009(10) 0.0025(10) -0.0022(10)
Cl1 0.0276(4) 0.0149(4) 0.0249(4) -0.0040(3) 0.0038(3) 0.0012(3)
Rh1 0.01531(13) 0.01321(12) 0.01320(12) -0.00079(10) 0.00314(8) 0.00108(10)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.370(4) . ?
C1 N2 1.373(4) . ?
C1 Rh1 2.029(3) . ?
C2 C33 1.381(4) . ?
C2 C3 1.385(4) . ?
C2 N1 1.390(4) . ?
C3 C30 1.380(4) . ?
C3 N2 1.398(4) . ?
C4 C5 1.391(4) . ?
C4 C9 1.393(4) . ?
C4 N1 1.448(4) . ?
C5 C6 1.399(4) . ?
C5 C10 1.508(4) . ?
C6 C7 1.391(4) . ?
C6 H6 0.95 . ?
C7 C8 1.385(4) . ?
C7 C11 1.508(4) . ?
C8 C9 1.399(4) . ?
C8 H8 0.95 . ?
C9 C12 1.497(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C18 1.395(4) . ?
C13 C14 1.396(4) . ?
C13 N2 1.443(4) . ?
C14 C15 1.389(4) . ?
C14 C19 1.508(4) . ?
C15 C16 1.389(5) . ?
C15 H15 0.95 . ?
C16 C17 1.380(5) . ?
C16 C20 1.508(4) . ?
C17 C18 1.396(4) . ?
C17 H17 0.95 . ?
C18 C21 1.502(4) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.383(5) . ?
C22 C29 1.527(7) . ?
C22 C29B 1.531(13) . ?
C22 Rh1 2.096(3) . ?
C22 H22 1 . ?
C23 C24B 1.467(12) . ?
C23 C24 1.585(8) . ?
C23 Rh1 2.118(3) . ?
C23 H23 1 . ?
C24 C25 1.436(7) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C24B C25 1.632(13) . ?
C24B H24C 0.99 . ?
C24B H24D 0.99 . ?
C25 C26 1.501(5) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
C26 C27 1.370(4) . ?
C26 Rh1 2.180(3) . ?
C26 H26 1 . ?
C27 C28 1.507(4) . ?
C27 Rh1 2.197(3) . ?
C27 H27 1 . ?
C28 C29B 1.472(13) . ?
C28 C29 1.522(8) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C29B H29C 0.99 . ?
C29B H29D 0.99 . ?
C30 C31 1.386(4) . ?
C30 H30 0.95 . ?
C31 C32 1.402(4) . ?
C31 H31 0.95 . ?
C32 C33 1.380(4) . ?
C32 H32 0.95 . ?
C33 H33 0.95 . ?
Cl1 Rh1 2.3556(9) . ?

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 C1 N2 104.1(2) . . ?
N1 C1 Rh1 128.8(2) . . ?
N2 C1 Rh1 126.4(2) . . ?
C33 C2 C3 121.4(3) . . ?
C33 C2 N1 132.4(3) . . ?
C3 C2 N1 106.2(3) . . ?
C30 C3 C2 122.0(3) . . ?
C30 C3 N2 131.7(3) . . ?
C2 C3 N2 106.2(2) . . ?
C5 C4 C9 122.9(3) . . ?
C5 C4 N1 116.8(3) . . ?
C9 C4 N1 120.0(3) . . ?
C4 C5 C6 117.7(3) . . ?
C4 C5 C10 122.5(3) . . ?
C6 C5 C10 119.8(3) . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 C11 121.0(3) . . ?
C6 C7 C11 120.1(3) . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 H8 119 . . ?
C9 C8 H8 119 . . ?
C4 C9 C8 117.2(3) . . ?
C4 C9 C12 121.5(3) . . ?
C8 C9 C12 121.2(3) . . ?
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 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.9(3) . . ?
C18 C13 N2 119.7(3) . . ?
C14 C13 N2 118.0(3) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C19 119.4(3) . . ?
C13 C14 C19 122.3(3) . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C20 120.7(3) . . ?
C15 C16 C20 120.9(3) . . ?
C16 C17 C18 122.6(3) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C13 C18 C17 117.1(3) . . ?
C13 C18 C21 122.6(3) . . ?
C17 C18 C21 120.2(3) . . ?
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 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C29 133.1(4) . . ?
C23 C22 C29B 108.0(8) . . ?
C23 C22 Rh1 71.70(18) . . ?
C29 C22 Rh1 109.5(3) . . ?
C29B C22 Rh1 113.1(5) . . ?
C23 C22 H22 111.3 . . ?
C29 C22 H22 111.3 . . ?
C29B C22 H22 127.6 . . ?
Rh1 C22 H22 111.3 . . ?
C22 C23 C24B 145.1(8) . . ?
C22 C23 C24 115.3(4) . . ?
C22 C23 Rh1 69.98(18) . . ?
C24B C23 Rh1 111.4(5) . . ?
C24 C23 Rh1 112.2(3) . . ?
C22 C23 H23 116.9 . . ?
C24B C23 H23 94.1 . . ?
C24 C23 H23 116.9 . . ?
Rh1 C23 H23 116.9 . . ?
C25 C24 C23 112.6(4) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C23 C24B C25 108.4(8) . . ?
C23 C24B H24C 110 . . ?
C25 C24B H24C 110 . . ?
C23 C24B H24D 110 . . ?
C25 C24B H24D 110 . . ?
H24C C24B H24D 108.4 . . ?
C24 C25 C26 115.2(3) . . ?
C26 C25 C24B 114.7(5) . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
C24B C25 H25A 130.1 . . ?
C24 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C24B C25 H25B 81.7 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C25 125.0(3) . . ?
C27 C26 Rh1 72.43(18) . . ?
C25 C26 Rh1 110.0(2) . . ?
C27 C26 H26 113.9 . . ?
C25 C26 H26 113.9 . . ?
Rh1 C26 H26 113.9 . . ?
C26 C27 C28 125.1(3) . . ?
C26 C27 Rh1 71.08(18) . . ?
C28 C27 Rh1 110.6(2) . . ?
C26 C27 H27 114 . . ?
C28 C27 H27 114 . . ?
Rh1 C27 H27 114 . . ?
C29B C28 C27 114.2(5) . . ?
C27 C28 C29 113.9(3) . . ?
C29B C28 H28A 84.3 . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C29B C28 H28B 128.5 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C22 112.6(5) . . ?
C28 C29 H29A 109.1 . . ?
C22 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C22 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
C28 C29B C22 115.3(8) . . ?
C28 C29B H29C 108.4 . . ?
C22 C29B H29C 108.4 . . ?
C28 C29B H29D 108.4 . . ?
C22 C29B H29D 108.4 . . ?
H29C C29B H29D 107.5 . . ?
C3 C30 C31 116.9(3) . . ?
C3 C30 H30 121.6 . . ?
C31 C30 H30 121.6 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 121.3(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C2 117.3(3) . . ?
C32 C33 H33 121.4 . . ?
C2 C33 H33 121.4 . . ?
C1 N1 C2 112.0(2) . . ?
C1 N1 C4 127.4(2) . . ?
C2 N1 C4 119.9(2) . . ?
C1 N2 C3 111.5(2) . . ?
C1 N2 C13 127.3(2) . . ?
C3 N2 C13 120.7(2) . . ?
C1 Rh1 C22 95.73(12) . . ?
C1 Rh1 C23 96.25(13) . . ?
C22 Rh1 C23 38.32(13) . . ?
C1 Rh1 C26 159.34(12) . . ?
C22 Rh1 C26 94.74(13) . . ?
C23 Rh1 C26 81.19(13) . . ?
C1 Rh1 C27 163.58(12) . . ?
C22 Rh1 C27 81.70(12) . . ?
C23 Rh1 C27 91.73(13) . . ?
C26 Rh1 C27 36.49(12) . . ?
C1 Rh1 Cl1 87.52(8) . . ?
C22 Rh1 Cl1 154.92(9) . . ?
C23 Rh1 Cl1 165.93(9) . . ?
C26 Rh1 Cl1 90.50(9) . . ?
C27 Rh1 Cl1 88.19(9) . . ?

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
C33 C2 C3 C30 0.5(5) . . . . ?
N1 C2 C3 C30 -177.8(3) . . . . ?
C33 C2 C3 N2 179.1(3) . . . . ?
N1 C2 C3 N2 0.7(3) . . . . ?
C9 C4 C5 C6 0.1(4) . . . . ?
N1 C4 C5 C6 173.8(3) . . . . ?
C9 C4 C5 C10 -178.5(3) . . . . ?
N1 C4 C5 C10 -4.8(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C10 C5 C6 C7 178.6(3) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C5 C6 C7 C11 -175.9(3) . . . . ?
C6 C7 C8 C9 -1.9(5) . . . . ?
C11 C7 C8 C9 174.9(3) . . . . ?
C5 C4 C9 C8 -1.0(4) . . . . ?
N1 C4 C9 C8 -174.4(3) . . . . ?
C5 C4 C9 C12 175.9(3) . . . . ?
N1 C4 C9 C12 2.4(4) . . . . ?
C7 C8 C9 C4 1.9(4) . . . . ?
C7 C8 C9 C12 -175.0(3) . . . . ?
C18 C13 C14 C15 -4.8(4) . . . . ?
N2 C13 C14 C15 -177.1(3) . . . . ?
C18 C13 C14 C19 170.5(3) . . . . ?
N2 C13 C14 C19 -1.8(4) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C19 C14 C15 C16 -174.2(3) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C14 C15 C16 C20 177.0(3) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C20 C16 C17 C18 -176.1(3) . . . . ?
C14 C13 C18 C17 5.6(4) . . . . ?
N2 C13 C18 C17 177.7(3) . . . . ?
C14 C13 C18 C21 -170.6(3) . . . . ?
N2 C13 C18 C21 1.6(4) . . . . ?
C16 C17 C18 C13 -2.9(5) . . . . ?
C16 C17 C18 C21 173.3(3) . . . . ?
C29 C22 C23 C24B 0.9(13) . . . . ?
C29B C22 C23 C24B 10.0(12) . . . . ?
Rh1 C22 C23 C24B -99.1(10) . . . . ?
C29 C22 C23 C24 -5.9(6) . . . . ?
C29B C22 C23 C24 3.2(6) . . . . ?
Rh1 C22 C23 C24 -105.8(3) . . . . ?
C29 C22 C23 Rh1 99.9(5) . . . . ?
C29B C22 C23 Rh1 109.1(5) . . . . ?
C22 C23 C24 C25 93.8(6) . . . . ?
C24B C23 C24 C25 -78.5(11) . . . . ?
Rh1 C23 C24 C25 16.2(7) . . . . ?
C22 C23 C24B C25 44.7(17) . . . . ?
C24 C23 C24B C25 57.0(10) . . . . ?
Rh1 C23 C24B C25 -40.7(12) . . . . ?
C23 C24 C25 C26 -31.8(8) . . . . ?
C23 C24 C25 C24B 64.3(10) . . . . ?
C23 C24B C25 C24 -71.1(13) . . . . ?
C23 C24B C25 C26 26.9(14) . . . . ?
C24 C25 C26 C27 -50.4(6) . . . . ?
C24B C25 C26 C27 -82.9(9) . . . . ?
C24 C25 C26 Rh1 31.7(6) . . . . ?
C24B C25 C26 Rh1 -0.8(8) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
Rh1 C26 C27 C28 -102.3(3) . . . . ?
C25 C26 C27 Rh1 102.5(3) . . . . ?
C26 C27 C28 C29B 57.7(10) . . . . ?
Rh1 C27 C28 C29B -23.1(9) . . . . ?
C26 C27 C28 C29 87.0(5) . . . . ?
Rh1 C27 C28 C29 6.2(5) . . . . ?
C29B C28 C29 C22 67.6(13) . . . . ?
C27 C28 C29 C22 -29.0(7) . . . . ?
C23 C22 C29 C28 -44.7(8) . . . . ?
C29B C22 C29 C28 -64.7(13) . . . . ?
Rh1 C22 C29 C28 38.2(7) . . . . ?
C27 C28 C29B C22 25.3(15) . . . . ?
C29 C28 C29B C22 -70.3(15) . . . . ?
C23 C22 C29B C28 -92.0(12) . . . . ?
C29 C22 C29B C28 72.7(15) . . . . ?
Rh1 C22 C29B C28 -14.7(15) . . . . ?
C2 C3 C30 C31 -0.6(4) . . . . ?
N2 C3 C30 C31 -178.8(3) . . . . ?
C3 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C31 C32 C33 C2 0.3(5) . . . . ?
C3 C2 C33 C32 -0.3(4) . . . . ?
N1 C2 C33 C32 177.5(3) . . . . ?
N2 C1 N1 C2 0.6(3) . . . . ?
Rh1 C1 N1 C2 -170.0(2) . . . . ?
N2 C1 N1 C4 -169.7(3) . . . . ?
Rh1 C1 N1 C4 19.7(4) . . . . ?
C33 C2 N1 C1 -178.9(3) . . . . ?
C3 C2 N1 C1 -0.8(3) . . . . ?
C33 C2 N1 C4 -7.8(5) . . . . ?
C3 C2 N1 C4 170.3(3) . . . . ?
C5 C4 N1 C1 93.1(4) . . . . ?
C9 C4 N1 C1 -93.1(4) . . . . ?
C5 C4 N1 C2 -76.5(3) . . . . ?
C9 C4 N1 C2 97.4(3) . . . . ?
N1 C1 N2 C3 -0.1(3) . . . . ?
Rh1 C1 N2 C3 170.8(2) . . . . ?
N1 C1 N2 C13 172.5(3) . . . . ?
Rh1 C1 N2 C13 -16.6(4) . . . . ?
C30 C3 N2 C1 178.0(3) . . . . ?
C2 C3 N2 C1 -0.4(3) . . . . ?
C30 C3 N2 C13 4.8(5) . . . . ?
C2 C3 N2 C13 -173.6(3) . . . . ?
C18 C13 N2 C1 103.3(3) . . . . ?
C14 C13 N2 C1 -84.3(4) . . . . ?
C18 C13 N2 C3 -84.7(4) . . . . ?
C14 C13 N2 C3 87.7(3) . . . . ?
N1 C1 Rh1 C22 -59.9(3) . . . . ?
N2 C1 Rh1 C22 131.5(2) . . . . ?
N1 C1 Rh1 C23 -98.4(3) . . . . ?
N2 C1 Rh1 C23 93.0(3) . . . . ?
N1 C1 Rh1 C26 -180.0(3) . . . . ?
N2 C1 Rh1 C26 11.4(5) . . . . ?
N1 C1 Rh1 C27 20.2(6) . . . . ?
N2 C1 Rh1 C27 -148.4(4) . . . . ?
N1 C1 Rh1 Cl1 95.2(3) . . . . ?
N2 C1 Rh1 Cl1 -73.4(2) . . . . ?
C23 C22 Rh1 C1 -92.8(2) . . . . ?
C29 C22 Rh1 C1 136.9(4) . . . . ?
C29B C22 Rh1 C1 164.8(8) . . . . ?
C29 C22 Rh1 C23 -130.2(5) . . . . ?
C29B C22 Rh1 C23 -102.3(8) . . . . ?
C23 C22 Rh1 C26 69.3(2) . . . . ?
C29 C22 Rh1 C26 -60.9(4) . . . . ?
C29B C22 Rh1 C26 -33.0(8) . . . . ?
C23 C22 Rh1 C27 103.5(2) . . . . ?
C29 C22 Rh1 C27 -26.7(4) . . . . ?
C29B C22 Rh1 C27 1.2(8) . . . . ?
C23 C22 Rh1 Cl1 170.75(19) . . . . ?
C29 C22 Rh1 Cl1 40.5(5) . . . . ?
C29B C22 Rh1 Cl1 68.4(9) . . . . ?
C22 C23 Rh1 C1 91.3(2) . . . . ?
C24B C23 Rh1 C1 -126.1(8) . . . . ?
C24 C23 Rh1 C1 -158.6(4) . . . . ?
C24B C23 Rh1 C22 142.6(9) . . . . ?
C24 C23 Rh1 C22 110.1(5) . . . . ?
C22 C23 Rh1 C26 -109.3(2) . . . . ?
C24B C23 Rh1 C26 33.2(8) . . . . ?
C24 C23 Rh1 C26 0.7(4) . . . . ?
C22 C23 Rh1 C27 -74.3(2) . . . . ?
C24B C23 Rh1 C27 68.3(8) . . . . ?
C24 C23 Rh1 C27 35.8(4) . . . . ?
C22 C23 Rh1 Cl1 -163.7(3) . . . . ?
C24B C23 Rh1 Cl1 -21.1(10) . . . . ?
C24 C23 Rh1 Cl1 -53.7(6) . . . . ?
C27 C26 Rh1 C1 -170.6(3) . . . . ?
C25 C26 Rh1 C1 67.8(4) . . . . ?
C27 C26 Rh1 C22 69.2(2) . . . . ?
C25 C26 Rh1 C22 -52.5(3) . . . . ?
C27 C26 Rh1 C23 105.1(2) . . . . ?
C25 C26 Rh1 C23 -16.6(2) . . . . ?
C25 C26 Rh1 C27 -121.7(3) . . . . ?
C27 C26 Rh1 Cl1 -86.28(19) . . . . ?
C25 C26 Rh1 Cl1 152.0(2) . . . . ?
C26 C27 Rh1 C1 168.2(4) . . . . ?
C28 C27 Rh1 C1 -70.4(5) . . . . ?
C26 C27 Rh1 C22 -109.7(2) . . . . ?
C28 C27 Rh1 C22 11.7(2) . . . . ?
C26 C27 Rh1 C23 -72.6(2) . . . . ?
C28 C27 Rh1 C23 48.8(2) . . . . ?
C28 C27 Rh1 C26 121.4(3) . . . . ?
C26 C27 Rh1 Cl1 93.29(19) . . . . ?
C28 C27 Rh1 Cl1 -145.3(2) . . . . ?

# END of CIF