#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:59:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178543 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/49/4064951.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_4064951
loop_
_publ_author_name
'Hildebrandt, Björn'
'Frank, Walter'
'Ganter, Christian'
_publ_section_title
;
 A Cationic N-Heterocyclic Carbene with an Organometallic Backbone:
 Synthesis and Reactivity
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3483
_journal_paper_doi               10.1021/om2004496
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C31 H45 Cl N2 Rh Ru, F6 P, C H4 O'
_chemical_formula_sum            'C32 H49 Cl F6 N2 O P Rh Ru'
_chemical_formula_weight         862.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.168(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5547(3)
_cell_length_b                   10.7005(6)
_cell_length_c                   14.7609(6)
_cell_measurement_reflns_used    8783
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.44
_cell_volume                     1794.75(14)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       φ-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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13699
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELXTL
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.008
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.711
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.711
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0735
_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)+(0.0200P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                2921
_reflns_number_total             3350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2004496_si_002.cif
_cod_data_source_block           no_15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4064951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
Rh1 Rh 0.37687(8) 0.7500 0.40358(7) 0.0476(3) Uani 1 2 d S
Ru1 Ru -0.14105(7) 0.7500 0.18462(6) 0.0418(3) Uani 1 2 d S
Cl1 Cl 0.2999(2) 0.7500 0.53151(19) 0.0544(7) Uani 1 2 d S
P1 P 0.7901(4) 0.2500 0.0321(3) 0.0733(11) Uani 1 2 d SG
F1 F 0.6664(11) 0.2021(10) -0.0500(14) 0.215(9) Uani 0.50 1 d PG
F2 F 0.854(2) 0.1912(10) -0.0308(17) 0.265(14) Uani 0.50 1 d PG
F3 F 0.7733(13) 0.3783(6) -0.0274(8) 0.205(8) Uani 0.50 1 d PG
F4 F 0.9138(11) 0.2979(10) 0.1143(14) 0.215(9) Uani 0.50 1 d PG
F5 F 0.726(2) 0.3088(10) 0.0951(17) 0.265(14) Uani 0.50 1 d PG
F6 F 0.8069(13) 0.1217(6) 0.0916(8) 0.205(8) Uani 0.50 1 d PG
O1 O 0.529(2) 0.7500 0.748(2) 0.248(12) Uani 1 2 d S
H1 H 0.4687 0.7500 0.6953 0.372 Uiso 1 2 calc SR
N1 N 0.1430(5) 0.6476(5) 0.2556(4) 0.0410(14) Uani 1 1 d .
C1 C 0.2106(9) 0.7500 0.2993(8) 0.039(2) Uani 1 2 d S
C2 C 0.0344(6) 0.6846(6) 0.1815(5) 0.0377(15) Uani 1 1 d .
C3 C -0.0627(7) 0.6158(8) 0.1135(6) 0.0491(19) Uani 1 1 d .
H31 H -0.0685 0.5252 0.1200 0.059 Uiso 1 1 calc R
C4 C -0.1542(7) 0.6845(9) 0.0401(6) 0.060(2) Uani 1 1 d .
H41 H -0.2256 0.6403 -0.0047 0.072 Uiso 1 1 calc R
C5 C 0.1854(7) 0.5183(7) 0.2829(6) 0.0506(19) Uani 1 1 d .
H51 H 0.2669 0.5239 0.3338 0.061 Uiso 1 1 calc R
C6 C 0.1157(9) 0.4522(9) 0.3314(8) 0.073(3) Uani 1 1 d .
H61 H 0.1197 0.5000 0.3878 0.110 Uiso 1 1 calc R
H62 H 0.1483 0.3707 0.3533 0.110 Uiso 1 1 calc R
H63 H 0.0351 0.4444 0.2836 0.110 Uiso 1 1 calc R
C7 C 0.1888(9) 0.4477(8) 0.1932(8) 0.072(3) Uani 1 1 d .
H71 H 0.2351 0.4940 0.1672 0.108 Uiso 1 1 calc R
H72 H 0.1102 0.4384 0.1419 0.108 Uiso 1 1 calc R
H73 H 0.2232 0.3667 0.2146 0.108 Uiso 1 1 calc R
C8 C -0.1463(10) 0.7500 0.3321(8) 0.056(3) Uani 1 2 d S
C9 C -0.2045(7) 0.6422(9) 0.2787(6) 0.058(2) Uani 1 1 d .
C10 C -0.3029(7) 0.6829(8) 0.1870(6) 0.0519(19) Uani 1 1 d .
C11 C -0.0434(12) 0.7500 0.4334(10) 0.090(5) Uani 1 2 d S
H111 H -0.0682 0.7500 0.4866 0.135 Uiso 1 2 d SR
H112 H 0.0028 0.6770 0.4383 0.135 Uiso 1 1 d R
C12 C -0.1809(10) 0.5091(10) 0.3126(8) 0.082(3) Uani 1 1 d .
H121 H -0.2238 0.4887 0.3511 0.124 Uiso 1 1 calc R
H122 H -0.0982 0.4981 0.3531 0.124 Uiso 1 1 calc R
H123 H -0.2055 0.4553 0.2552 0.124 Uiso 1 1 calc R
C13 C -0.3938(8) 0.6002(10) 0.1109(7) 0.072(3) Uani 1 1 d .
H131 H -0.4563 0.5849 0.1305 0.108 Uiso 1 1 calc R
H132 H -0.3582 0.5222 0.1068 0.108 Uiso 1 1 calc R
H133 H -0.4248 0.6405 0.0467 0.108 Uiso 1 1 calc R
C14 C 0.4371(8) 0.6845(8) 0.2983(6) 0.060(2) Uani 1 1 d .
H141 H 0.3750 0.6476 0.2383 0.072 Uiso 1 1 calc R
C15 C 0.5433(12) 0.6038(14) 0.3463(9) 0.114(5) Uani 1 1 d .
H151 H 0.5189 0.5179 0.3281 0.137 Uiso 1 1 calc R
H152 H 0.5970 0.6248 0.3170 0.137 Uiso 1 1 calc R
C16 C 0.6085(10) 0.6087(14) 0.4537(10) 0.107(4) Uani 1 1 d .
H161 H 0.6863 0.6416 0.4689 0.129 Uiso 1 1 calc R
H162 H 0.6185 0.5240 0.4793 0.129 Uiso 1 1 calc R
C17 C 0.5557(8) 0.6852(12) 0.5092(7) 0.094(4) Uani 1 1 d .
H171 H 0.5597 0.6468 0.5709 0.113 Uiso 1 1 calc R
C18 C 0.501(3) 0.7500 0.822(2) 0.183(14) Uani 1 2 d S
H181 H 0.5712 0.7500 0.8835 0.274 Uiso 1 2 calc SR
H182 H 0.4554 0.6767 0.8189 0.274 Uiso 1 1 calc PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Rh1 C14 90.9(4) . 4_575
C1 Rh1 C14 90.9(4) . .
C14 Rh1 C14 38.7(5) 4_575 .
C1 Rh1 C17 161.7(3) . 4_575
C14 Rh1 C17 80.9(4) 4_575 4_575
C14 Rh1 C17 92.8(4) . 4_575
C1 Rh1 C17 161.7(3) . .
C14 Rh1 C17 92.8(4) 4_575 .
C14 Rh1 C17 80.9(4) . .
C17 Rh1 C17 36.2(6) 4_575 .
C1 Rh1 Cl1 88.2(3) . .
C14 Rh1 Cl1 160.6(2) 4_575 .
C14 Rh1 Cl1 160.6(2) . .
C17 Rh1 Cl1 94.1(3) 4_575 .
C17 Rh1 Cl1 94.1(3) . .
C10 Ru1 C10 38.6(4) . 4_575
C10 Ru1 C9 39.0(3) . .
C10 Ru1 C9 64.5(3) 4_575 .
C10 Ru1 C9 64.5(3) . 4_575
C10 Ru1 C9 39.0(3) 4_575 4_575
C9 Ru1 C9 63.3(5) . 4_575
C10 Ru1 C4 116.1(3) . 4_575
C10 Ru1 C4 103.2(3) 4_575 4_575
C9 Ru1 C4 152.7(3) . 4_575
C9 Ru1 C4 123.5(3) 4_575 4_575
C10 Ru1 C4 103.2(3) . .
C10 Ru1 C4 116.1(3) 4_575 .
C9 Ru1 C4 123.5(3) . .
C9 Ru1 C4 152.7(3) 4_575 .
C4 Ru1 C4 37.5(5) 4_575 .
C10 Ru1 C8 64.1(4) . .
C10 Ru1 C8 64.1(4) 4_575 .
C9 Ru1 C8 37.4(3) . .
C9 Ru1 C8 37.4(3) 4_575 .
C4 Ru1 C8 160.5(3) 4_575 .
C4 Ru1 C8 160.5(3) . .
C10 Ru1 C3 145.2(3) . 4_575
C10 Ru1 C3 113.4(3) 4_575 4_575
C9 Ru1 C3 169.2(3) . 4_575
C9 Ru1 C3 108.0(3) 4_575 4_575
C4 Ru1 C3 37.0(3) 4_575 4_575
C4 Ru1 C3 67.3(3) . 4_575
C8 Ru1 C3 131.8(3) . 4_575
C10 Ru1 C3 113.4(3) . .
C10 Ru1 C3 145.2(3) 4_575 .
C9 Ru1 C3 108.0(3) . .
C9 Ru1 C3 169.2(3) 4_575 .
C4 Ru1 C3 67.3(3) 4_575 .
C4 Ru1 C3 37.0(3) . .
C8 Ru1 C3 131.8(3) . .
C3 Ru1 C3 79.8(4) 4_575 .
C10 Ru1 C2 178.1(3) . 4_575
C10 Ru1 C2 143.2(3) 4_575 4_575
C9 Ru1 C2 140.3(3) . 4_575
C9 Ru1 C2 117.0(3) 4_575 4_575
C4 Ru1 C2 64.1(3) 4_575 4_575
C4 Ru1 C2 75.9(3) . 4_575
C8 Ru1 C2 116.4(3) . 4_575
C3 Ru1 C2 35.9(3) 4_575 4_575
C3 Ru1 C2 64.9(3) . 4_575
C10 Ru1 C2 143.2(3) . .
C10 Ru1 C2 178.1(3) 4_575 .
C9 Ru1 C2 117.0(3) . .
C9 Ru1 C2 140.3(3) 4_575 .
C4 Ru1 C2 75.9(3) 4_575 .
C4 Ru1 C2 64.1(3) . .
C8 Ru1 C2 116.4(3) . .
C3 Ru1 C2 64.9(3) 4_575 .
C3 Ru1 C2 35.9(3) . .
C2 Ru1 C2 34.9(3) 4_575 .
F1 P1 F2 90.0(4) 4_565 4_565
F1 P1 F6 90.0(6) 4_565 4_565
F2 P1 F6 90.0(5) 4_565 4_565
F1 P1 F2 90.0 . .
F1 P1 F3 90.0(6) 4_565 4_565
F2 P1 F3 90.0(5) 4_565 4_565
F6 P1 F3 180.0 4_565 4_565
F1 P1 F3 90.0 . .
F2 P1 F3 90.0 . .
F1 P1 F6 90.0 . .
F2 P1 F6 90.0 . .
F3 P1 F6 180.0 . .
F1 P1 F4 180.0 . .
F2 P1 F4 90.0 . .
F3 P1 F4 90.0 . .
F6 P1 F4 90.0 . .
F1 P1 F5 90.0 . .
F2 P1 F5 180.0(7) . .
F3 P1 F5 90.0 . .
F6 P1 F5 90.0 . .
F4 P1 F5 90.0 . .
F1 P1 F4 180.0 4_565 4_565
F2 P1 F4 90.0(4) 4_565 4_565
F6 P1 F4 90.0(6) 4_565 4_565
F3 P1 F4 90.0(6) 4_565 4_565
F1 P1 F5 90.0(4) 4_565 4_565
F2 P1 F5 180.0(7) 4_565 4_565
F6 P1 F5 90.0(5) 4_565 4_565
F3 P1 F5 90.0(5) 4_565 4_565
F4 P1 F5 90.0(4) 4_565 4_565
C18 O1 H1 109.5 . .
C1 N1 C2 110.2(6) . .
C1 N1 C5 122.9(6) . .
C2 N1 C5 126.8(6) . .
N1 C1 N1 106.5(8) . 4_575
N1 C1 Rh1 126.8(4) . .
N1 C1 Rh1 126.8(4) 4_575 .
N1 C2 C2 106.5(4) . 4_575
N1 C2 C3 132.1(7) . .
C2 C2 C3 121.4(5) 4_575 .
N1 C2 Ru1 133.3(5) . .
C2 C2 Ru1 72.53(17) 4_575 .
C3 C2 Ru1 68.4(4) . .
C4 C3 C2 116.8(8) . .
C4 C3 Ru1 69.4(5) . .
C2 C3 Ru1 75.6(4) . .
C4 C3 H31 121.5 . .
C2 C3 H31 121.5 . .
Ru1 C3 H31 121.5 . .
C3 C4 C4 121.5(5) . 4_575
C3 C4 Ru1 73.6(4) . .
C4 C4 Ru1 71.3(2) 4_575 .
C3 C4 H41 118.8 . .
C4 C4 H41 118.8 4_575 .
Ru1 C4 H41 118.8 . .
N1 C5 C6 110.5(7) . .
N1 C5 C7 111.4(7) . .
C6 C5 C7 114.1(7) . .
N1 C5 H51 106.8 . .
C6 C5 H51 106.8 . .
C7 C5 H51 106.8 . .
C5 C6 H61 109.5 . .
C5 C6 H62 109.5 . .
H61 C6 H62 109.5 . .
C5 C6 H63 109.5 . .
H61 C6 H63 109.5 . .
H62 C6 H63 109.5 . .
C5 C7 H71 109.5 . .
C5 C7 H72 109.5 . .
H71 C7 H72 109.5 . .
C5 C7 H73 109.5 . .
H71 C7 H73 109.5 . .
H72 C7 H73 109.5 . .
C9 C8 C9 109.5(10) . 4_575
C9 C8 C11 125.2(5) . .
C9 C8 C11 125.2(5) 4_575 .
C9 C8 Ru1 71.0(5) . .
C9 C8 Ru1 71.0(5) 4_575 .
C11 C8 Ru1 127.4(9) . .
C8 C9 C10 107.8(8) . .
C8 C9 C12 127.5(8) . .
C10 C9 C12 124.3(9) . .
C8 C9 Ru1 71.6(6) . .
C10 C9 Ru1 69.4(4) . .
C12 C9 Ru1 129.5(6) . .
C10 C10 C9 107.4(5) 4_575 .
C10 C10 C13 126.1(5) 4_575 .
C9 C10 C13 126.3(8) . .
C10 C10 Ru1 70.7(2) 4_575 .
C9 C10 Ru1 71.6(4) . .
C13 C10 Ru1 127.0(6) . .
C8 C11 H111 111.9 . .
C8 C11 H112 108.2 . .
H111 C11 H112 109.6 . .
C9 C12 H121 109.5 . .
C9 C12 H122 109.5 . .
H121 C12 H122 109.5 . .
C9 C12 H123 109.5 . .
H121 C12 H123 109.5 . .
H122 C12 H123 109.5 . .
C10 C13 H131 109.5 . .
C10 C13 H132 109.5 . .
H131 C13 H132 109.5 . .
C10 C13 H133 109.5 . .
H131 C13 H133 109.5 . .
H132 C13 H133 109.5 . .
C14 C14 C15 125.4(8) 4_575 .
C14 C14 Rh1 70.7(2) 4_575 .
C15 C14 Rh1 111.7(6) . .
C14 C14 H141 113.7 4_575 .
C15 C14 H141 113.7 . .
Rh1 C14 H141 113.7 . .
C16 C15 C14 118.4(10) . .
C16 C15 H151 107.7 . .
C14 C15 H151 107.7 . .
C16 C15 H152 107.7 . .
C14 C15 H152 107.7 . .
H151 C15 H152 107.1 . .
C15 C16 C17 116.4(9) . .
C15 C16 H161 108.2 . .
C17 C16 H161 108.2 . .
C15 C16 H162 108.2 . .
C17 C16 H162 108.2 . .
H161 C16 H162 107.3 . .
C17 C17 C16 123.1(7) 4_575 .
C17 C17 Rh1 71.9(3) 4_575 .
C16 C17 Rh1 109.6(7) . .
C17 C17 H171 114.8 4_575 .
C16 C17 H171 114.8 . .
Rh1 C17 H171 114.8 . .
O1 C18 H181 109.5 . .
O1 C18 H182 109.5 . .
H181 C18 H182 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C1 1.998(10) .
Rh1 C14 2.116(8) 4_575
Rh1 C14 2.116(8) .
Rh1 C17 2.230(9) 4_575
Rh1 C17 2.230(9) .
Rh1 Cl1 2.460(3) .
Ru1 C10 2.169(8) .
Ru1 C10 2.169(8) 4_575
Ru1 C9 2.199(8) .
Ru1 C9 2.199(8) 4_575
Ru1 C4 2.184(8) 4_575
Ru1 C4 2.184(8) .
Ru1 C8 2.207(11) .
Ru1 C3 2.238(8) 4_575
Ru1 C3 2.238(8) .
Ru1 C2 2.331(7) 4_575
Ru1 C2 2.331(7) .
P1 F1 1.5950 .
P1 F1 1.595(7) 4_565
P1 F2 1.595(8) 4_565
P1 F6 1.595(11) 4_565
P1 F2 1.5950 .
P1 F3 1.595(11) 4_565
P1 F3 1.5950 .
P1 F6 1.5950 .
P1 F4 1.5950 .
P1 F5 1.5950 .
P1 F4 1.595(7) 4_565
P1 F5 1.595(8) 4_565
F1 F1 1.03(2) 4_565
F1 F3 1.508(7) 4_565
F2 F3 1.278(7) 4_565
F2 F2 1.26(2) 4_565
F3 F2 1.278(12) 4_565
F3 F1 1.508(12) 4_565
F3 F6 1.6227 4_565
F4 F4 1.03(2) 4_565
F4 F6 1.507(7) 4_565
F5 F6 1.278(7) 4_565
F5 F5 1.26(2) 4_565
F6 F5 1.278(12) 4_565
F6 F4 1.507(12) 4_565
F6 F3 1.6227 4_565
O1 C18 1.28(3) .
O1 H1 0.8200 .
N1 C1 1.368(8) .
N1 C2 1.394(9) .
N1 C5 1.476(9) .
C1 N1 1.368(8) 4_575
C2 C2 1.400(14) 4_575
C2 C3 1.413(10) .
C3 C4 1.404(11) .
C3 H31 0.9800 .
C4 C4 1.402(18) 4_575
C4 H41 0.9800 .
C5 C6 1.520(12) .
C5 C7 1.540(12) .
C5 H51 0.9800 .
C6 H61 0.9600 .
C6 H62 0.9600 .
C6 H63 0.9600 .
C7 H71 0.9600 .
C7 H72 0.9600 .
C7 H73 0.9600 .
C8 C9 1.413(11) .
C8 C9 1.413(11) 4_575
C8 C11 1.503(17) .
C9 C10 1.459(12) .
C9 C12 1.496(13) .
C10 C10 1.435(17) 4_575
C10 C13 1.503(11) .
C11 H111 0.9595 .
C11 H112 0.9570 .
C12 H121 0.9600 .
C12 H122 0.9600 .
C12 H123 0.9600 .
C13 H131 0.9600 .
C13 H132 0.9600 .
C13 H133 0.9600 .
C14 C14 1.402(18) 4_575
C14 C15 1.491(13) .
C14 H141 0.9800 .
C15 C16 1.443(16) .
C15 H151 0.9700 .
C15 H152 0.9700 .
C16 C17 1.497(16) .
C16 H161 0.9700 .
C16 H162 0.9700 .
C17 C17 1.39(2) 4_575
C17 H171 0.9800 .
C18 H181 0.9600 .
C18 H182 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 Cl1 0.82 2.45 3.26(2) 175.4
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_4
C2 N1 C1 N1 2.5(10) . 4_575
C5 N1 C1 N1 179.9(5) . 4_575
C2 N1 C1 Rh1 -176.0(6) . .
C5 N1 C1 Rh1 1.4(12) . .
C14 Rh1 C1 N1 108.5(8) 4_575 .
C14 Rh1 C1 N1 69.8(8) . .
C17 Rh1 C1 N1 171.6(9) 4_575 .
C17 Rh1 C1 N1 6.6(18) . .
Cl1 Rh1 C1 N1 -90.9(8) . .
C14 Rh1 C1 N1 -69.8(8) 4_575 4_575
C14 Rh1 C1 N1 -108.5(8) . 4_575
C17 Rh1 C1 N1 -6.6(18) 4_575 4_575
C17 Rh1 C1 N1 -171.6(9) . 4_575
Cl1 Rh1 C1 N1 90.9(8) . 4_575
C1 N1 C2 C2 -1.6(6) . 4_575
C5 N1 C2 C2 -178.8(6) . 4_575
C1 N1 C2 C3 177.3(8) . .
C5 N1 C2 C3 0.0(12) . .
C1 N1 C2 Ru1 -82.9(8) . .
C5 N1 C2 Ru1 99.9(8) . .
C10 Ru1 C2 N1 -83.9(8) . .
C9 Ru1 C2 N1 -44.6(8) . .
C9 Ru1 C2 N1 35.3(9) 4_575 .
C4 Ru1 C2 N1 161.2(7) 4_575 .
C4 Ru1 C2 N1 -160.7(8) . .
C8 Ru1 C2 N1 -2.5(7) . .
C3 Ru1 C2 N1 123.6(7) 4_575 .
C3 Ru1 C2 N1 -128.2(9) . .
C2 Ru1 C2 N1 96.5(6) 4_575 .
C10 Ru1 C2 C2 179.7(4) . 4_575
C9 Ru1 C2 C2 -141.1(3) . 4_575
C9 Ru1 C2 C2 -61.2(4) 4_575 4_575
C4 Ru1 C2 C2 64.8(3) 4_575 4_575
C4 Ru1 C2 C2 102.8(3) . 4_575
C8 Ru1 C2 C2 -99.00(16) . 4_575
C3 Ru1 C2 C2 27.1(3) 4_575 4_575
C3 Ru1 C2 C2 135.4(4) . 4_575
C10 Ru1 C2 C3 44.3(6) . .
C9 Ru1 C2 C3 83.6(5) . .
C9 Ru1 C2 C3 163.5(5) 4_575 .
C4 Ru1 C2 C3 -70.6(5) 4_575 .
C4 Ru1 C2 C3 -32.6(5) . .
C8 Ru1 C2 C3 125.6(4) . .
C3 Ru1 C2 C3 -108.3(6) 4_575 .
C2 Ru1 C2 C3 -135.4(4) 4_575 .
N1 C2 C3 C4 -172.9(7) . .
C2 C2 C3 C4 5.8(8) 4_575 .
Ru1 C2 C3 C4 57.5(6) . .
N1 C2 C3 Ru1 129.6(8) . .
C2 C2 C3 Ru1 -51.7(3) 4_575 .
C10 Ru1 C3 C4 80.7(6) . .
C10 Ru1 C3 C4 51.1(8) 4_575 .
C9 Ru1 C3 C4 122.1(5) . .
C9 Ru1 C3 C4 157.2(15) 4_575 .
C4 Ru1 C3 C4 -29.1(5) 4_575 .
C8 Ru1 C3 C4 156.1(5) . .
C3 Ru1 C3 C4 -65.5(5) 4_575 .
C2 Ru1 C3 C4 -100.0(5) 4_575 .
C2 Ru1 C3 C4 -126.4(7) . .
C10 Ru1 C3 C2 -152.9(4) . .
C10 Ru1 C3 C2 177.5(5) 4_575 .
C9 Ru1 C3 C2 -111.4(5) . .
C9 Ru1 C3 C2 -76.4(17) 4_575 .
C4 Ru1 C3 C2 97.3(5) 4_575 .
C4 Ru1 C3 C2 126.4(7) . .
C8 Ru1 C3 C2 -77.5(6) . .
C3 Ru1 C3 C2 60.9(5) 4_575 .
C2 Ru1 C3 C2 26.4(4) 4_575 .
C2 C3 C4 C4 -5.8(8) . 4_575
Ru1 C3 C4 C4 55.0(3) . 4_575
C2 C3 C4 Ru1 -60.8(6) . .
C10 Ru1 C4 C3 -111.5(5) . .
C10 Ru1 C4 C3 -150.4(5) 4_575 .
C9 Ru1 C4 C3 -74.9(6) . .
C9 Ru1 C4 C3 -170.9(6) 4_575 .
C4 Ru1 C4 C3 132.5(4) 4_575 .
C8 Ru1 C4 C3 -64.7(13) . .
C3 Ru1 C4 C3 103.7(6) 4_575 .
C2 Ru1 C4 C3 66.8(5) 4_575 .
C2 Ru1 C4 C3 31.7(4) . .
C10 Ru1 C4 C4 116.0(3) . 4_575
C10 Ru1 C4 C4 77.1(3) 4_575 4_575
C9 Ru1 C4 C4 152.6(3) . 4_575
C9 Ru1 C4 C4 56.6(7) 4_575 4_575
C8 Ru1 C4 C4 162.8(11) . 4_575
C3 Ru1 C4 C4 -28.8(3) 4_575 4_575
C3 Ru1 C4 C4 -132.5(4) . 4_575
C2 Ru1 C4 C4 -65.7(2) 4_575 4_575
C2 Ru1 C4 C4 -100.8(2) . 4_575
C1 N1 C5 C6 114.5(9) . .
C2 N1 C5 C6 -68.5(10) . .
C1 N1 C5 C7 -117.5(9) . .
C2 N1 C5 C7 59.4(10) . .
C10 Ru1 C8 C9 38.1(5) . .
C10 Ru1 C8 C9 81.3(6) 4_575 .
C9 Ru1 C8 C9 119.4(10) 4_575 .
C4 Ru1 C8 C9 133.4(9) 4_575 .
C4 Ru1 C8 C9 -14.0(14) . .
C3 Ru1 C8 C9 -179.7(5) 4_575 .
C3 Ru1 C8 C9 -60.9(7) . .
C2 Ru1 C8 C9 -139.9(5) 4_575 .
C2 Ru1 C8 C9 -100.7(6) . .
C10 Ru1 C8 C9 -81.3(6) . 4_575
C10 Ru1 C8 C9 -38.1(5) 4_575 4_575
C9 Ru1 C8 C9 -119.4(10) . 4_575
C4 Ru1 C8 C9 14.0(14) 4_575 4_575
C4 Ru1 C8 C9 -133.4(9) . 4_575
C3 Ru1 C8 C9 60.9(7) 4_575 4_575
C3 Ru1 C8 C9 179.7(5) . 4_575
C2 Ru1 C8 C9 100.7(6) 4_575 4_575
C2 Ru1 C8 C9 139.9(5) . 4_575
C10 Ru1 C8 C11 158.4(3) . .
C10 Ru1 C8 C11 -158.4(3) 4_575 .
C9 Ru1 C8 C11 120.3(5) . .
C9 Ru1 C8 C11 -120.3(5) 4_575 .
C4 Ru1 C8 C11 -106.3(11) 4_575 .
C4 Ru1 C8 C11 106.3(11) . .
C3 Ru1 C8 C11 -59.4(4) 4_575 .
C3 Ru1 C8 C11 59.4(4) . .
C2 Ru1 C8 C11 -19.6(2) 4_575 .
C2 Ru1 C8 C11 19.6(2) . .
C9 C8 C9 C10 0.7(13) 4_575 .
C11 C8 C9 C10 176.9(11) . .
Ru1 C8 C9 C10 -60.2(6) . .
C9 C8 C9 C12 -173.0(6) 4_575 .
C11 C8 C9 C12 3.3(17) . .
Ru1 C8 C9 C12 126.2(9) . .
C9 C8 C9 Ru1 60.9(8) 4_575 .
C11 C8 C9 Ru1 -122.9(12) . .
C10 Ru1 C9 C8 -118.1(8) . .
C10 Ru1 C9 C8 -79.9(6) 4_575 .
C9 Ru1 C9 C8 -36.3(6) 4_575 .
C4 Ru1 C9 C8 -148.1(7) 4_575 .
C4 Ru1 C9 C8 174.4(5) . .
C3 Ru1 C9 C8 1.4(19) 4_575 .
C3 Ru1 C9 C8 136.8(6) . .
C2 Ru1 C9 C8 64.7(7) 4_575 .
C2 Ru1 C9 C8 98.9(6) . .
C10 Ru1 C9 C10 38.1(5) 4_575 .
C9 Ru1 C9 C10 81.7(5) 4_575 .
C4 Ru1 C9 C10 -30.0(10) 4_575 .
C4 Ru1 C9 C10 -67.5(6) . .
C8 Ru1 C9 C10 118.1(8) . .
C3 Ru1 C9 C10 119.4(15) 4_575 .
C3 Ru1 C9 C10 -105.2(5) . .
C2 Ru1 C9 C10 -177.3(4) 4_575 .
C2 Ru1 C9 C10 -143.0(4) . .
C10 Ru1 C9 C12 118.1(11) . .
C10 Ru1 C9 C12 156.2(10) 4_575 .
C9 Ru1 C9 C12 -160.2(8) 4_575 .
C4 Ru1 C9 C12 88.1(11) 4_575 .
C4 Ru1 C9 C12 50.6(10) . .
C8 Ru1 C9 C12 -123.9(11) . .
C3 Ru1 C9 C12 -122.5(16) 4_575 .
C3 Ru1 C9 C12 12.9(10) . .
C2 Ru1 C9 C12 -59.2(11) 4_575 .
C2 Ru1 C9 C12 -24.9(10) . .
C8 C9 C10 C10 -0.4(8) . 4_575
C12 C9 C10 C10 173.5(7) . 4_575
Ru1 C9 C10 C10 -62.0(2) . 4_575
C8 C9 C10 C13 -175.6(9) . .
C12 C9 C10 C13 -1.7(13) . .
Ru1 C9 C10 C13 122.8(8) . .
C8 C9 C10 Ru1 61.6(7) . .
C12 C9 C10 Ru1 -124.5(8) . .
C9 Ru1 C10 C10 116.8(5) . 4_575
C9 Ru1 C10 C10 38.5(3) 4_575 4_575
C4 Ru1 C10 C10 -78.0(3) 4_575 4_575
C4 Ru1 C10 C10 -115.5(3) . 4_575
C8 Ru1 C10 C10 80.18(19) . 4_575
C3 Ru1 C10 C10 -46.6(5) 4_575 4_575
C3 Ru1 C10 C10 -153.1(3) . 4_575
C2 Ru1 C10 C10 -179.7(4) . 4_575
C10 Ru1 C10 C9 -116.8(5) 4_575 .
C9 Ru1 C10 C9 -78.3(7) 4_575 .
C4 Ru1 C10 C9 165.2(5) 4_575 .
C4 Ru1 C10 C9 127.7(5) . .
C8 Ru1 C10 C9 -36.6(5) . .
C3 Ru1 C10 C9 -163.4(6) 4_575 .
C3 Ru1 C10 C9 90.1(5) . .
C2 Ru1 C10 C9 63.5(7) . .
C10 Ru1 C10 C13 121.2(7) 4_575 .
C9 Ru1 C10 C13 -122.0(10) . .
C9 Ru1 C10 C13 159.7(9) 4_575 .
C4 Ru1 C10 C13 43.1(9) 4_575 .
C4 Ru1 C10 C13 5.6(9) . .
C8 Ru1 C10 C13 -158.6(9) . .
C3 Ru1 C10 C13 74.6(10) 4_575 .
C3 Ru1 C10 C13 -32.0(9) . .
C2 Ru1 C10 C13 -58.5(10) . .
C1 Rh1 C14 C14 90.33(13) . 4_575
C17 Rh1 C14 C14 -71.8(3) 4_575 4_575
C17 Rh1 C14 C14 -106.1(3) . 4_575
Cl1 Rh1 C14 C14 177.6(8) . 4_575
C1 Rh1 C14 C15 -148.2(9) . .
C14 Rh1 C14 C15 121.4(8) 4_575 .
C17 Rh1 C14 C15 49.7(9) 4_575 .
C17 Rh1 C14 C15 15.3(9) . .
Cl1 Rh1 C14 C15 -60.9(13) . .
C14 C14 C15 C16 64.1(14) 4_575 .
Rh1 C14 C15 C16 -17.0(16) . .
C14 C15 C16 C17 6(2) . .
C15 C16 C17 C17 -74.1(14) . 4_575
C15 C16 C17 Rh1 6.6(16) . .
C1 Rh1 C17 C17 172.1(13) . 4_575
C14 Rh1 C17 C17 70.5(3) 4_575 4_575
C14 Rh1 C17 C17 107.5(3) . 4_575
Cl1 Rh1 C17 C17 -91.3(6) . 4_575
C1 Rh1 C17 C16 52.5(16) . .
C14 Rh1 C17 C16 -49.0(9) 4_575 .
C14 Rh1 C17 C16 -12.1(9) . .
C17 Rh1 C17 C16 -119.6(8) 4_575 .
Cl1 Rh1 C17 C16 149.1(8) . .
