#------------------------------------------------------------------------------
#$Date: 2016-03-22 14:03:27 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178984 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/07/4120726.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_4120726
loop_
_publ_author_name
'Gyeongshin Choi'
'Hayato Tsurugi'
'Kazushi Mashima'
_publ_section_title
;
 Hemilabile N-Xylyl-N'-methylperimidine Carbene Iridium Complexes as
 Catalysts for C-H Activation and Dehydrogenative Silylation: Dual Role of
 N-Xylyl Moiety for ortho-C-H Bond Activation and Reductive Bond Cleavage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13149
_journal_page_last               13161
_journal_paper_doi               10.1021/ja406519u
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C28 H29 N2 O2 Rh, 0.5(C6 H6)'
_chemical_formula_sum            'C31 H32 N2 O2 Rh'
_chemical_formula_weight         567.50
_chemical_name_common            1i
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                84.360(12)
_cell_angle_beta                 70.971(11)
_cell_angle_gamma                64.851(9)
_cell_formula_units_Z            2
_cell_length_a                   9.665(3)
_cell_length_b                   10.146(4)
_cell_length_c                   14.632(5)
_cell_measurement_reflns_used    3062
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.19
_cell_volume                     1226.5(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11587
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.085
_refine_diff_density_min         -2.762
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1653P)²+0.4222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                4916
_reflns_number_total             5416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja406519u_si_001_06.cif
_cod_data_source_block           1i
_cod_original_cell_volume        1226.6(7)
_cod_database_code               4120726
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
Rh1 Rh 0.80088(4) 0.80652(3) 0.74278(2) 0.0206(2) Uani 1 1 d .
O1 O 0.8266(5) 0.6207(4) 0.6713(3) 0.0248(8) Uani 1 1 d .
O2 O 1.0474(5) 0.4755(4) 0.7114(3) 0.0315(9) Uani 1 1 d .
N1 N 0.7099(5) 0.6789(4) 0.9356(3) 0.0205(8) Uani 1 1 d .
N2 N 0.4957(5) 0.8222(4) 0.8815(3) 0.0205(8) Uani 1 1 d .
C1 C 0.6555(6) 0.7654(5) 0.8666(3) 0.0180(9) Uani 1 1 d .
C2 C 0.8831(6) 0.6164(6) 0.9236(4) 0.0258(11) Uani 1 1 d .
H2A H 0.8996 0.6504 0.9779 0.031 Uiso 1 1 calc R
H2B H 0.9395 0.6473 0.8629 0.031 Uiso 1 1 calc R
H2C H 0.9255 0.5098 0.9220 0.031 Uiso 1 1 calc R
C3 C 0.6110(6) 0.6383(5) 1.0174(4) 0.0218(10) Uani 1 1 d .
C4 C 0.6698(6) 0.5469(5) 1.0840(4) 0.0241(10) Uani 1 1 d .
H4 H 0.7799 0.5136 1.0793 0.029 Uiso 1 1 calc R
C5 C 0.5669(7) 0.5017(6) 1.1600(4) 0.0253(10) Uani 1 1 d .
H5 H 0.6090 0.4365 1.2052 0.030 Uiso 1 1 calc R
C6 C 0.4077(7) 0.5510(6) 1.1689(4) 0.0282(11) Uani 1 1 d .
H6 H 0.3412 0.5176 1.2196 0.034 Uiso 1 1 calc R
C7 C 0.3402(6) 0.6499(6) 1.1048(4) 0.0226(10) Uani 1 1 d .
C8 C 0.1737(6) 0.7066(5) 1.1118(4) 0.0244(10) Uani 1 1 d .
H8 H 0.1014 0.6798 1.1630 0.029 Uiso 1 1 calc R
C9 C 0.1194(6) 0.7993(5) 1.0448(4) 0.0256(10) Uani 1 1 d .
H9 H 0.0083 0.8375 1.0507 0.031 Uiso 1 1 calc R
C10 C 0.2225(6) 0.8403(5) 0.9669(4) 0.0246(10) Uani 1 1 d .
H10 H 0.1816 0.9030 0.9203 0.030 Uiso 1 1 calc R
C11 C 0.3832(6) 0.7887(5) 0.9588(3) 0.0205(9) Uani 1 1 d .
C12 C 0.4449(6) 0.6934(5) 1.0265(3) 0.0212(9) Uani 1 1 d .
C13 C 0.4372(6) 0.9190(6) 0.8090(4) 0.0233(10) Uani 1 1 d .
C14 C 0.4734(6) 0.8625(6) 0.7180(4) 0.0287(11) Uani 1 1 d .
H14 H 0.5336 0.7610 0.7021 0.034 Uiso 1 1 calc R
C15 C 0.4190(8) 0.9592(8) 0.6500(5) 0.0430(16) Uani 1 1 d .
H15 H 0.4433 0.9232 0.5866 0.052 Uiso 1 1 calc R
C16 C 0.3319(8) 1.1038(8) 0.6729(6) 0.0497(19) Uani 1 1 d .
H16 H 0.2964 1.1673 0.6250 0.060 Uiso 1 1 calc R
C17 C 0.2933(7) 1.1615(7) 0.7654(6) 0.0442(17) Uani 1 1 d .
H17 H 0.2314 1.2630 0.7810 0.053 Uiso 1 1 calc R
C18 C 0.3476(7) 1.0669(6) 0.8340(4) 0.0300(12) Uani 1 1 d .
H18 H 0.3237 1.1029 0.8974 0.036 Uiso 1 1 calc R
C19 C 1.0019(6) 0.8180(6) 0.6212(3) 0.0227(10) Uani 1 1 d .
H19 H 1.0751 0.7239 0.5827 0.027 Uiso 1 1 calc R
C20 C 0.8627(7) 0.8928(6) 0.5992(4) 0.0262(11) Uani 1 1 d .
H20 H 0.8521 0.8444 0.5471 0.031 Uiso 1 1 calc R
C21 C 0.7688(7) 1.0570(6) 0.6087(4) 0.0301(12) Uani 1 1 d .
H21A H 0.6633 1.0817 0.6000 0.036 Uiso 1 1 calc R
H21B H 0.8279 1.1007 0.5559 0.036 Uiso 1 1 calc R
C22 C 0.7401(8) 1.1251(6) 0.7046(4) 0.0326(12) Uani 1 1 d .
H22A H 0.6372 1.2135 0.7203 0.039 Uiso 1 1 calc R
H22B H 0.8272 1.1559 0.6978 0.039 Uiso 1 1 calc R
C23 C 0.7336(7) 1.0238(6) 0.7887(4) 0.0248(10) Uani 1 1 d .
H23 H 0.6315 1.0638 0.8442 0.030 Uiso 1 1 calc R
C24 C 0.8678(7) 0.9266(6) 0.8155(4) 0.0255(10) Uani 1 1 d .
H24 H 0.8430 0.9116 0.8866 0.031 Uiso 1 1 calc R
C25 C 1.0410(7) 0.9010(7) 0.7645(4) 0.0300(11) Uani 1 1 d .
H25A H 1.1120 0.8093 0.7863 0.036 Uiso 1 1 calc R
H25B H 1.0595 0.9814 0.7838 0.036 Uiso 1 1 calc R
C26 C 1.0885(7) 0.8913(6) 0.6530(4) 0.0292(11) Uani 1 1 d .
H26A H 1.0604 0.9905 0.6281 0.035 Uiso 1 1 calc R
H26B H 1.2064 0.8349 0.6254 0.035 Uiso 1 1 calc R
C27 C 0.9483(6) 0.5000(5) 0.6683(4) 0.0240(10) Uani 1 1 d .
C28 C 0.9681(7) 0.3801(6) 0.6046(4) 0.0311(12) Uani 1 1 d .
H28A H 1.0145 0.2856 0.6322 0.037 Uiso 1 1 calc R
H28B H 1.0400 0.3809 0.5395 0.037 Uiso 1 1 calc R
H28C H 0.8628 0.3963 0.6008 0.037 Uiso 1 1 calc R
C29 C 0.5763(8) 0.5375(8) 0.4094(5) 0.0406(14) Uani 1 1 d .
H29 H 0.6283 0.5624 0.3476 0.049 Uiso 1 1 calc R
C30 C 0.6185(8) 0.5479(7) 0.4894(5) 0.0390(14) Uani 1 1 d .
H30 H 0.6994 0.5812 0.4827 0.047 Uiso 1 1 calc R
C31 C 0.5438(8) 0.5100(9) 0.5785(5) 0.0463(16) Uani 1 1 d .
H31 H 0.5746 0.5164 0.6327 0.056 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 C24 93.53(19) . .
C1 Rh1 C23 94.20(19) . .
C24 Rh1 C23 38.9(2) . .
C1 Rh1 O1 90.57(17) . .
C24 Rh1 O1 156.4(2) . .
C23 Rh1 O1 163.6(2) . .
C1 Rh1 C20 156.6(2) . .
C24 Rh1 C20 97.9(2) . .
C23 Rh1 C20 82.3(2) . .
O1 Rh1 C20 87.13(17) . .
C1 Rh1 C19 167.2(2) . .
C24 Rh1 C19 82.0(2) . .
C23 Rh1 C19 89.9(2) . .
O1 Rh1 C19 88.90(17) . .
C20 Rh1 C19 36.1(2) . .
C27 O1 Rh1 118.6(3) . .
C1 N1 C3 124.1(4) . .
C1 N1 C2 118.9(4) . .
C3 N1 C2 117.0(4) . .
C1 N2 C11 125.0(4) . .
C1 N2 C13 116.7(4) . .
C11 N2 C13 118.2(4) . .
N2 C1 N1 116.9(4) . .
N2 C1 Rh1 119.2(3) . .
N1 C1 Rh1 123.9(4) . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 N1 122.9(5) . .
C4 C3 C12 120.2(5) . .
N1 C3 C12 116.9(4) . .
C3 C4 C5 120.1(5) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 120.6(5) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 121.4(5) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C6 C7 C8 123.6(5) . .
C6 C7 C12 118.1(5) . .
C8 C7 C12 118.3(5) . .
C9 C8 C7 119.6(5) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 122.2(5) . .
C8 C9 H9 118.9 . .
C10 C9 H9 118.9 . .
C11 C10 C9 119.5(5) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 120.4(4) . .
C10 C11 N2 123.1(4) . .
C12 C11 N2 116.5(4) . .
C11 C12 C3 120.5(4) . .
C11 C12 C7 119.9(4) . .
C3 C12 C7 119.5(4) . .
C14 C13 C18 122.0(5) . .
C14 C13 N2 119.6(5) . .
C18 C13 N2 118.4(5) . .
C13 C14 C15 117.8(6) . .
C13 C14 H14 121.1 . .
C15 C14 H14 121.1 . .
C16 C15 C14 121.1(7) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 121.3(5) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C18 C17 C16 118.4(6) . .
C18 C17 H17 120.8 . .
C16 C17 H17 120.8 . .
C17 C18 C13 119.4(6) . .
C17 C18 H18 120.3 . .
C13 C18 H18 120.3 . .
C20 C19 C26 123.6(5) . .
C20 C19 Rh1 71.5(3) . .
C26 C19 Rh1 111.4(3) . .
C20 C19 H19 114.3 . .
C26 C19 H19 114.3 . .
Rh1 C19 H19 114.3 . .
C19 C20 C21 125.1(5) . .
C19 C20 Rh1 72.4(3) . .
C21 C20 Rh1 108.0(4) . .
C19 C20 H20 114.4 . .
C21 C20 H20 114.4 . .
Rh1 C20 H20 114.4 . .
C20 C21 C22 114.3(4) . .
C20 C21 H21A 108.7 . .
C22 C21 H21A 108.7 . .
C20 C21 H21B 108.7 . .
C22 C21 H21B 108.7 . .
H21A C21 H21B 107.6 . .
C21 C22 C23 113.9(5) . .
C21 C22 H22A 108.8 . .
C23 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
C23 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C24 C23 C22 124.9(5) . .
C24 C23 Rh1 69.5(3) . .
C22 C23 Rh1 112.7(4) . .
C24 C23 H23 113.9 . .
C22 C23 H23 113.9 . .
Rh1 C23 H23 113.9 . .
C23 C24 C25 126.1(5) . .
C23 C24 Rh1 71.6(3) . .
C25 C24 Rh1 109.8(3) . .
C23 C24 H24 113.8 . .
C25 C24 H24 113.8 . .
Rh1 C24 H24 113.8 . .
C24 C25 C26 113.7(4) . .
C24 C25 H25A 108.8 . .
C26 C25 H25A 108.8 . .
C24 C25 H25B 108.8 . .
C26 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C19 C26 C25 110.9(4) . .
C19 C26 H26A 109.5 . .
C25 C26 H26A 109.5 . .
C19 C26 H26B 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
O2 C27 O1 126.1(5) . .
O2 C27 C28 119.4(5) . .
O1 C27 C28 114.5(5) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C31 118.8(6) . 2_666
C30 C29 H29 120.6 . .
C31 C29 H29 120.6 2_666 .
C31 C30 C29 120.2(6) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C29 121.0(6) . 2_666
C30 C31 H31 119.5 . .
C29 C31 H31 119.5 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C1 2.030(5) .
Rh1 C24 2.099(5) .
Rh1 C23 2.126(5) .
Rh1 O1 2.129(4) .
Rh1 C20 2.192(5) .
Rh1 C19 2.202(5) .
O1 C27 1.280(6) .
O2 C27 1.239(7) .
N1 C1 1.359(6) .
N1 C3 1.417(6) .
N1 C2 1.470(6) .
N2 C1 1.347(6) .
N2 C11 1.419(6) .
N2 C13 1.457(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.367(6) .
C3 C12 1.422(7) .
C4 C5 1.414(7) .
C4 H4 0.9500 .
C5 C6 1.364(8) .
C5 H5 0.9500 .
C6 C7 1.404(7) .
C6 H6 0.9500 .
C7 C8 1.431(7) .
C7 C12 1.433(7) .
C8 C9 1.363(7) .
C8 H8 0.9500 .
C9 C10 1.408(7) .
C9 H9 0.9500 .
C10 C11 1.379(7) .
C10 H10 0.9500 .
C11 C12 1.407(6) .
C13 C14 1.378(8) .
C13 C18 1.390(7) .
C14 C15 1.392(7) .
C14 H14 0.9500 .
C15 C16 1.355(11) .
C15 H15 0.9500 .
C16 C17 1.398(11) .
C16 H16 0.9500 .
C17 C18 1.390(8) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.363(8) .
C19 C26 1.523(7) .
C19 H19 1.0000 .
C20 C21 1.515(7) .
C20 H20 1.0000 .
C21 C22 1.516(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.526(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.406(8) .
C23 H23 1.0000 .
C24 C25 1.510(8) .
C24 H24 1.0000 .
C25 C26 1.545(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.515(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.385(9) .
C29 C31 1.391(9) 2_666
C29 H29 0.9500 .
C30 C31 1.377(9) .
C30 H30 0.9500 .
C31 C29 1.391(9) 2_666
C31 H31 0.9500 .
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
C1 Rh1 O1 C27 -94.7(4) . .
C24 Rh1 O1 C27 5.4(7) . .
C23 Rh1 O1 C27 158.2(6) . .
C20 Rh1 O1 C27 108.6(4) . .
C19 Rh1 O1 C27 72.5(4) . .
C11 N2 C1 N1 -5.6(7) . .
C13 N2 C1 N1 177.9(4) . .
C11 N2 C1 Rh1 172.3(3) . .
C13 N2 C1 Rh1 -4.2(6) . .
C3 N1 C1 N2 4.3(7) . .
C2 N1 C1 N2 -179.0(4) . .
C3 N1 C1 Rh1 -173.5(3) . .
C2 N1 C1 Rh1 3.3(6) . .
C24 Rh1 C1 N2 114.6(4) . .
C23 Rh1 C1 N2 75.7(4) . .
O1 Rh1 C1 N2 -88.6(4) . .
C20 Rh1 C1 N2 -4.5(7) . .
C19 Rh1 C1 N2 -176.2(7) . .
C24 Rh1 C1 N1 -67.6(4) . .
C23 Rh1 C1 N1 -106.6(4) . .
O1 Rh1 C1 N1 89.1(4) . .
C20 Rh1 C1 N1 173.2(4) . .
C19 Rh1 C1 N1 1.6(10) . .
C1 N1 C3 C4 177.6(5) . .
C2 N1 C3 C4 0.8(7) . .
C1 N1 C3 C12 -0.3(7) . .
C2 N1 C3 C12 -177.1(4) . .
N1 C3 C4 C5 -175.1(4) . .
C12 C3 C4 C5 2.7(8) . .
C3 C4 C5 C6 -1.4(8) . .
C4 C5 C6 C7 -1.4(8) . .
C5 C6 C7 C8 -179.0(5) . .
C5 C6 C7 C12 2.7(8) . .
C6 C7 C8 C9 -178.2(5) . .
C12 C7 C8 C9 0.1(7) . .
C7 C8 C9 C10 1.0(8) . .
C8 C9 C10 C11 -1.7(8) . .
C9 C10 C11 C12 1.3(7) . .
C9 C10 C11 N2 178.6(4) . .
C1 N2 C11 C10 -174.6(5) . .
C13 N2 C11 C10 1.8(7) . .
C1 N2 C11 C12 2.8(7) . .
C13 N2 C11 C12 179.2(4) . .
C10 C11 C12 C3 179.0(5) . .
N2 C11 C12 C3 1.5(7) . .
C10 C11 C12 C7 -0.2(7) . .
N2 C11 C12 C7 -177.7(4) . .
C4 C3 C12 C11 179.4(5) . .
N1 C3 C12 C11 -2.6(7) . .
C4 C3 C12 C7 -1.4(7) . .
N1 C3 C12 C7 176.6(4) . .
C6 C7 C12 C11 178.0(5) . .
C8 C7 C12 C11 -0.5(7) . .
C6 C7 C12 C3 -1.3(7) . .
C8 C7 C12 C3 -179.7(5) . .
C1 N2 C13 C14 69.6(6) . .
C11 N2 C13 C14 -107.0(6) . .
C1 N2 C13 C18 -109.5(6) . .
C11 N2 C13 C18 73.8(6) . .
C18 C13 C14 C15 0.9(8) . .
N2 C13 C14 C15 -178.3(5) . .
C13 C14 C15 C16 -0.6(9) . .
C14 C15 C16 C17 -0.1(10) . .
C15 C16 C17 C18 0.5(9) . .
C16 C17 C18 C13 -0.3(8) . .
C14 C13 C18 C17 -0.4(9) . .
N2 C13 C18 C17 178.7(5) . .
C1 Rh1 C19 C20 174.4(7) . .
C24 Rh1 C19 C20 -115.2(3) . .
C23 Rh1 C19 C20 -77.0(3) . .
O1 Rh1 C19 C20 86.6(3) . .
C1 Rh1 C19 C26 -66.0(9) . .
C24 Rh1 C19 C26 4.5(4) . .
C23 Rh1 C19 C26 42.7(4) . .
O1 Rh1 C19 C26 -153.7(4) . .
C20 Rh1 C19 C26 119.7(5) . .
C26 C19 C20 C21 -3.9(8) . .
Rh1 C19 C20 C21 99.9(5) . .
C26 C19 C20 Rh1 -103.9(5) . .
C1 Rh1 C20 C19 -176.9(4) . .
C24 Rh1 C20 C19 64.8(3) . .
C23 Rh1 C20 C19 100.5(3) . .
O1 Rh1 C20 C19 -92.1(3) . .
C1 Rh1 C20 C21 61.1(7) . .
C24 Rh1 C20 C21 -57.3(4) . .
C23 Rh1 C20 C21 -21.6(4) . .
O1 Rh1 C20 C21 145.8(4) . .
C19 Rh1 C20 C21 -122.1(5) . .
C19 C20 C21 C22 -47.9(8) . .
Rh1 C20 C21 C22 32.8(6) . .
C20 C21 C22 C23 -28.2(7) . .
C21 C22 C23 C24 88.6(7) . .
C21 C22 C23 Rh1 8.4(6) . .
C1 Rh1 C23 C24 90.4(3) . .
O1 Rh1 C23 C24 -163.0(5) . .
C20 Rh1 C23 C24 -112.9(3) . .
C19 Rh1 C23 C24 -77.4(3) . .
C1 Rh1 C23 C22 -149.2(4) . .
C24 Rh1 C23 C22 120.4(6) . .
O1 Rh1 C23 C22 -42.6(8) . .
C20 Rh1 C23 C22 7.6(4) . .
C19 Rh1 C23 C22 43.0(4) . .
C22 C23 C24 C25 -2.4(9) . .
Rh1 C23 C24 C25 101.5(5) . .
C22 C23 C24 Rh1 -103.9(5) . .
C1 Rh1 C24 C23 -92.3(3) . .
O1 Rh1 C24 C23 168.1(4) . .
C20 Rh1 C24 C23 67.2(3) . .
C19 Rh1 C24 C23 99.8(3) . .
C1 Rh1 C24 C25 145.0(4) . .
C23 Rh1 C24 C25 -122.7(5) . .
O1 Rh1 C24 C25 45.4(6) . .
C20 Rh1 C24 C25 -55.5(4) . .
C19 Rh1 C24 C25 -22.9(4) . .
C23 C24 C25 C26 -42.6(7) . .
Rh1 C24 C25 C26 38.7(6) . .
C20 C19 C26 C25 96.0(6) . .
Rh1 C19 C26 C25 14.6(6) . .
C24 C25 C26 C19 -35.1(7) . .
Rh1 O1 C27 O2 7.4(7) . .
Rh1 O1 C27 C28 -172.1(3) . .
C31 C29 C30 C31 0.7(12) 2_666 .
C29 C30 C31 C29 -0.8(12) . 2_666
