#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:38:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/46/7104660.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_7104660
loop_
_publ_author_name
'Okamoto, Kazuhiro'
'Hayashi, Tamio'
'Rawal, Viresh H'
_publ_section_title
;
 Electronic and steric tuning of chiral diene ligands for
 rhodium-catalyzed asymmetric arylation of imines.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4815
_journal_page_last               4817
_journal_paper_doi               10.1039/b904624k
_journal_volume                  34
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C28 H31 O4 Rh'
_chemical_formula_sum            'C28 H31 O4 Rh'
_chemical_formula_weight         534.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7928(7)
_cell_length_b                   8.4033(8)
_cell_length_c                   41.694(4)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.47
_cell_volume                     2380.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            14764
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.8063
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0447
_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)+(0.0200P)²+5.3178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                5381
_reflns_number_total             5431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904624k.txt
_cod_data_source_block           81220yu
_cod_database_code               7104660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
H13 H 0.394(3) 1.188(5) 0.0775(10) 0.021(12) Uiso 1 1 d D . .
C1 C 1.1970(8) 0.4419(6) 0.11513(15) 0.0401(13) Uani 1 1 d . . .
H1A H 1.2194 0.4285 0.0921 0.060 Uiso 1 1 calc R . .
H1B H 1.2066 0.3383 0.1258 0.060 Uiso 1 1 calc R . .
H1C H 1.2965 0.5141 0.1240 0.060 Uiso 1 1 calc R . .
C2 C 0.9952(7) 0.5108(5) 0.12058(12) 0.0234(9) Uani 1 1 d . . .
C3 C 0.8778(7) 0.4473(5) 0.14455(12) 0.0253(10) Uani 1 1 d . . .
C4 C 0.6946(8) 0.5011(5) 0.15401(10) 0.0219(8) Uani 1 1 d . . .
C5 C 0.5923(8) 0.4223(6) 0.18215(11) 0.0291(10) Uani 1 1 d U . .
H5A H 0.5820 0.4982 0.1999 0.044 Uiso 1 1 calc R . .
H5B H 0.6686 0.3294 0.1891 0.044 Uiso 1 1 calc R . .
H5C H 0.4602 0.3883 0.1757 0.044 Uiso 1 1 calc R . .
C6 C 0.7482(7) 0.8661(5) 0.05945(10) 0.0212(9) Uani 1 1 d . . .
C7 C 0.5315(7) 0.8779(5) 0.05072(10) 0.0209(9) Uani 1 1 d U . .
C8 C 0.4383(6) 0.8343(5) 0.08261(9) 0.0180(8) Uani 1 1 d . . .
H8 H 0.3549 0.7447 0.0855 0.022 Uiso 1 1 calc R . .
C9 C 0.4880(6) 0.9399(5) 0.10749(10) 0.0167(8) Uani 1 1 d . . .
C10 C 0.6264(6) 1.0713(5) 0.09644(10) 0.0181(8) Uani 1 1 d U . .
C11 C 0.7947(8) 0.9709(4) 0.08418(9) 0.0195(8) Uani 1 1 d . . .
H11 H 0.9239 0.9787 0.0928 0.023 Uiso 1 1 calc R . .
C12 C 0.4846(9) 1.0514(6) 0.04071(12) 0.0288(11) Uani 1 1 d U . .
H12A H 0.3448 1.0595 0.0342 0.035 Uiso 1 1 calc R . .
H12B H 0.5672 1.0816 0.0221 0.035 Uiso 1 1 calc R . .
C13 C 0.5249(7) 1.1664(5) 0.06903(10) 0.0212(9) Uani 1 1 d DU . .
C14 C 0.8948(8) 0.7960(5) 0.03671(12) 0.0314(11) Uani 1 1 d U . .
H14A H 0.9084 0.8658 0.0180 0.047 Uiso 1 1 d R . .
H14B H 0.8496 0.6908 0.0297 0.047 Uiso 1 1 d R . .
H14C H 1.0225 0.7856 0.0474 0.047 Uiso 1 1 d R . .
C15 C 0.6251(7) 1.3227(6) 0.06048(12) 0.0264(10) Uani 1 1 d U . .
H15 H 0.6228 1.3909 0.0801 0.032 Uiso 1 1 d R . .
C16 C 0.8409(9) 1.3037(6) 0.05102(13) 0.0384(14) Uani 1 1 d U . .
H16A H 0.9137 1.2552 0.0688 0.058 Uiso 1 1 d R . .
H16B H 0.8971 1.4084 0.0462 0.058 Uiso 1 1 d R . .
H16C H 0.8506 1.2353 0.0320 0.058 Uiso 1 1 d R . .
C17 C 0.5117(11) 1.4123(6) 0.03446(13) 0.0398(15) Uani 1 1 d U . .
H17A H 0.5208 1.3543 0.0141 0.060 Uiso 1 1 d R . .
H17B H 0.5674 1.5191 0.0318 0.060 Uiso 1 1 d R . .
H17C H 0.3734 1.4209 0.0409 0.060 Uiso 1 1 d R . .
C18 C 0.3712(6) 0.9593(5) 0.13693(10) 0.0197(9) Uani 1 1 d . A .
C19A C 0.1114(19) 0.8466(18) 0.1651(4) 0.021(2) Uani 0.613(7) 1 d P A 1
C20A C 0.1243(12) 0.7364(12) 0.1879(2) 0.0264(16) Uani 0.613(7) 1 d P A 1
H20A H 0.2321 0.6644 0.1882 0.032 Uiso 0.613(7) 1 calc PR A 1
C21A C -0.0237(13) 0.7268(11) 0.2119(2) 0.0276(18) Uani 0.613(7) 1 d PU A 1
C22A C -0.0150(15) 0.6134(11) 0.2367(2) 0.0345(19) Uani 0.613(7) 1 d PU A 1
H22A H 0.0922 0.5409 0.2376 0.041 Uiso 0.613(7) 1 calc PR A 1
C23A C -0.1576(18) 0.6066(13) 0.2592(3) 0.037(2) Uani 0.613(7) 1 d PU A 1
H23A H -0.1478 0.5315 0.2762 0.044 Uiso 0.613(7) 1 calc PR A 1
C24A C -0.318(3) 0.708(3) 0.2579(4) 0.036(3) Uani 0.613(7) 1 d PU A 1
H24A H -0.4179 0.7005 0.2737 0.043 Uiso 0.613(7) 1 calc PR A 1
C25A C -0.3345(15) 0.8204(10) 0.2339(2) 0.0332(19) Uani 0.613(7) 1 d PU A 1
H25A H -0.4462 0.8883 0.2331 0.040 Uiso 0.613(7) 1 calc PR A 1
C26A C -0.183(3) 0.8339(18) 0.2104(4) 0.026(3) Uani 0.613(7) 1 d PU A 1
C27A C -0.1897(12) 0.9498(8) 0.18621(17) 0.0232(16) Uani 0.613(7) 1 d P A 1
H27A H -0.2959 1.0233 0.1855 0.028 Uiso 0.613(7) 1 calc PR A 1
C28A C -0.0462(10) 0.9572(9) 0.16393(16) 0.0189(16) Uani 0.613(7) 1 d P A 1
H28A H -0.0506 1.0358 0.1476 0.023 Uiso 0.613(7) 1 calc PR A 1
C19B C 0.135(2) 0.815(3) 0.1707(5) 0.023(5) Uani 0.387(7) 1 d PDU A 2
C21B C -0.154(4) 0.807(3) 0.2058(6) 0.019(4) Uani 0.387(7) 1 d PU A 2
C23B C -0.434(2) 0.7934(14) 0.2407(3) 0.026(3) Uani 0.387(7) 1 d PDU A 2
H23B H -0.5667 0.8219 0.2452 0.031 Uiso 0.387(7) 1 calc PR A 2
C24B C -0.332(3) 0.700(5) 0.2630(6) 0.027(4) Uani 0.387(7) 1 d PDU A 2
H24B H -0.3951 0.6599 0.2816 0.032 Uiso 0.387(7) 1 calc PR A 2
C25B C -0.134(2) 0.670(2) 0.2565(4) 0.030(3) Uani 0.387(7) 1 d PDU A 2
H25B H -0.0599 0.6134 0.2721 0.036 Uiso 0.387(7) 1 calc PR A 2
C26B C -0.038(2) 0.7188(16) 0.2281(3) 0.025(3) Uani 0.387(7) 1 d PU A 2
C27B C 0.1576(19) 0.6809(16) 0.2209(3) 0.032(3) Uani 0.387(7) 1 d PU A 2
H27B H 0.2322 0.6202 0.2358 0.038 Uiso 0.387(7) 1 calc PR A 2
C22B C -0.3515(18) 0.8455(15) 0.2125(3) 0.023(2) Uani 0.387(7) 1 d PU A 2
H22B H -0.4266 0.9064 0.1977 0.028 Uiso 0.387(7) 1 calc PR A 2
C20B C -0.0611(16) 0.8581(14) 0.1760(2) 0.018(3) Uani 0.387(7) 1 d PD A 2
H20B H -0.1319 0.9184 0.1605 0.022 Uiso 0.387(7) 1 calc PR A 2
C28B C 0.243(2) 0.7288(18) 0.1932(3) 0.029(3) Uani 0.387(7) 1 d PDU A 2
H28B H 0.3765 0.7033 0.1890 0.034 Uiso 0.387(7) 1 calc PR A 2
O1 O 0.9507(4) 0.6276(3) 0.10234(8) 0.0224(6) Uani 1 1 d . . .
O2 O 0.5966(5) 0.6144(3) 0.14126(7) 0.0205(6) Uani 1 1 d . . .
O3 O 0.3912(5) 1.0637(4) 0.15642(8) 0.0314(8) Uani 1 1 d . . .
O4 O 0.2321(5) 0.8448(4) 0.13960(7) 0.0281(7) Uani 1 1 d . . .
Rh1 Rh 0.69805(4) 0.75529(4) 0.104648(6) 0.01599(8) Uani 1 1 d . . .
H10 H 0.658(7) 1.143(5) 0.1154(10) 0.017(12) Uiso 1 1 d . . .
H7 H 0.494(6) 0.800(5) 0.0341(11) 0.013(12) Uiso 1 1 d . . .
H3 H 0.929(7) 0.379(6) 0.1563(11) 0.014(12) Uiso 1 1 d . . .
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'
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
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 126.1(4) . . ?
O1 C2 C1 114.9(4) . . ?
C3 C2 C1 119.0(4) . . ?
C4 C3 C2 126.7(4) . . ?
C4 C3 H3 116(3) . . ?
C2 C3 H3 117(3) . . ?
O2 C4 C3 126.5(4) . . ?
O2 C4 C5 114.1(4) . . ?
C3 C4 C5 119.4(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C14 124.6(4) . . ?
C11 C6 C7 110.8(4) . . ?
C14 C6 C7 121.2(4) . . ?
C11 C6 Rh1 70.0(2) . . ?
C14 C6 Rh1 119.7(3) . . ?
C7 C6 Rh1 94.9(3) . . ?
C8 C7 C6 100.3(3) . . ?
C8 C7 C12 112.2(4) . . ?
C6 C7 C12 109.0(4) . . ?
C8 C7 H7 110(3) . . ?
C6 C7 H7 112(3) . . ?
C12 C7 H7 113(3) . . ?
C9 C8 C7 113.2(4) . . ?
C9 C8 Rh1 71.0(2) . . ?
C7 C8 Rh1 96.3(3) . . ?
C9 C8 H8 123.4 . . ?
C7 C8 H8 123.4 . . ?
Rh1 C8 H8 101.3 . . ?
C8 C9 C18 123.8(4) . . ?
C8 C9 C10 112.5(4) . . ?
C18 C9 C10 120.4(4) . . ?
C8 C9 Rh1 69.9(2) . . ?
C18 C9 Rh1 119.5(3) . . ?
C10 C9 Rh1 95.7(3) . . ?
C11 C10 C9 99.5(3) . . ?
C11 C10 C13 112.0(3) . . ?
C9 C10 C13 108.8(3) . . ?
C11 C10 H10 116(3) . . ?
C9 C10 H10 109(3) . . ?
C13 C10 H10 111(3) . . ?
C6 C11 C10 115.6(4) . . ?
C6 C11 Rh1 71.7(2) . . ?
C10 C11 Rh1 96.2(3) . . ?
C6 C11 H11 122.2 . . ?
C10 C11 H11 122.2 . . ?
Rh1 C11 H11 101.2 . . ?
C7 C12 C13 110.2(4) . . ?
C7 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C15 C13 C12 116.0(4) . . ?
C15 C13 C10 114.7(4) . . ?
C12 C13 C10 108.5(4) . . ?
C15 C13 H13 110(3) . . ?
C12 C13 H13 103(3) . . ?
C10 C13 H13 103(3) . . ?
C6 C14 H14A 109.3 . . ?
C6 C14 H14B 109.6 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 113.5(4) . . ?
C13 C15 C17 111.5(4) . . ?
C16 C15 C17 110.6(5) . . ?
C13 C15 H15 107.2 . . ?
C16 C15 H15 106.7 . . ?
C17 C15 H15 107.0 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.7 . . ?
C15 C17 H17B 109.7 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.0 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 O4 122.8(4) . . ?
O3 C18 C9 125.7(4) . . ?
O4 C18 C9 111.5(4) . . ?
C20A C19A O4 121.2(11) . . ?
C20A C19A C28A 122.0(11) . . ?
O4 C19A C28A 116.2(10) . . ?
C19A C20A C21A 119.7(10) . . ?
C19A C20A H20A 120.1 . . ?
C21A C20A H20A 120.1 . . ?
C26A C21A C22A 119.8(11) . . ?
C26A C21A C20A 118.5(10) . . ?
C22A C21A C20A 121.7(9) . . ?
C23A C22A C21A 120.6(9) . . ?
C23A C22A H22A 119.7 . . ?
C21A C22A H22A 119.7 . . ?
C22A C23A C24A 120.6(11) . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A H23A 119.7 . . ?
C25A C24A C23A 121.1(13) . . ?
C25A C24A H24A 119.4 . . ?
C23A C24A H24A 119.4 . . ?
C24A C25A C26A 119.5(12) . . ?
C24A C25A H25A 120.3 . . ?
C26A C25A H25A 120.3 . . ?
C21A C26A C27A 120.1(13) . . ?
C21A C26A C25A 118.3(14) . . ?
C27A C26A C25A 121.6(13) . . ?
C28A C27A C26A 120.2(9) . . ?
C28A C27A H27A 119.9 . . ?
C26A C27A H27A 119.9 . . ?
C27A C28A C19A 119.5(8) . . ?
C27A C28A H28A 120.3 . . ?
C19A C28A H28A 120.3 . . ?
C28B C19B C20B 122.1(16) . . ?
C28B C19B O4 116.2(11) . . ?
C20B C19B O4 121.3(12) . . ?
C22B C21B C26B 121.3(19) . . ?
C22B C21B C20B 120.8(19) . . ?
C26B C21B C20B 118.0(19) . . ?
C22B C23B C24B 123.0(14) . . ?
C22B C23B H23B 118.5 . . ?
C24B C23B H23B 118.5 . . ?
C23B C24B C25B 116.8(17) . . ?
C23B C24B H24B 121.6 . . ?
C25B C24B H24B 121.6 . . ?
C24B C25B C26B 123.7(16) . . ?
C24B C25B H25B 118.2 . . ?
C26B C25B H25B 118.2 . . ?
C27B C26B C25B 123.6(13) . . ?
C27B C26B C21B 120.3(15) . . ?
C25B C26B C21B 116.1(15) . . ?
C28B C27B C26B 121.4(12) . . ?
C28B C27B H27B 119.3 . . ?
C26B C27B H27B 119.3 . . ?
C23B C22B C21B 118.9(15) . . ?
C23B C22B H22B 120.5 . . ?
C21B C22B H22B 120.5 . . ?
C19B C20B C21B 118.0(15) . . ?
C19B C20B H20B 121.0 . . ?
C21B C20B H20B 121.0 . . ?
C27B C28B C19B 120.2(14) . . ?
C27B C28B H28B 119.9 . . ?
C19B C28B H28B 119.9 . . ?
C2 O1 Rh1 125.4(3) . . ?
C4 O2 Rh1 124.4(3) . . ?
C19A O4 C18 118.9(7) . . ?
C19A O4 C19B 14.8(9) . . ?
C18 O4 C19B 120.2(12) . . ?
O1 Rh1 O2 90.82(12) . . ?
O1 Rh1 C8 149.24(14) . . ?
O2 Rh1 C8 103.07(15) . . ?
O1 Rh1 C11 99.91(16) . . ?
O2 Rh1 C11 154.45(13) . . ?
C8 Rh1 C11 79.20(18) . . ?
O1 Rh1 C9 164.63(14) . . ?
O2 Rh1 C9 98.94(14) . . ?
C8 Rh1 C9 39.05(15) . . ?
C11 Rh1 C9 66.51(17) . . ?
O1 Rh1 C6 93.09(15) . . ?
O2 Rh1 C6 164.77(14) . . ?
C8 Rh1 C6 66.95(17) . . ?
C11 Rh1 C6 38.36(15) . . ?
C9 Rh1 C6 80.58(16) . . ?
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 C2 1.505(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.278(5) . ?
C2 C3 1.386(7) . ?
C3 C4 1.382(7) . ?
C3 H3 0.83(5) . ?
C4 O2 1.277(5) . ?
C4 C5 1.516(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.392(6) . ?
C6 C14 1.496(6) . ?
C6 C7 1.520(6) . ?
C6 Rh1 2.130(4) . ?
C7 C8 1.517(6) . ?
C7 C12 1.549(6) . ?
C7 H7 0.99(4) . ?
C8 C9 1.407(6) . ?
C8 Rh1 2.097(4) . ?
C8 H8 0.9500 . ?
C9 C18 1.471(6) . ?
C9 C10 1.521(6) . ?
C9 Rh1 2.111(4) . ?
C10 C11 1.510(6) . ?
C10 C13 1.556(6) . ?
C10 H10 1.02(4) . ?
C11 Rh1 2.107(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.551(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.522(6) . ?
C13 H13 0.973(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.527(8) . ?
C15 C17 1.529(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O3 1.203(5) . ?
C18 O4 1.353(5) . ?
C19A C20A 1.330(14) . ?
C19A O4 1.343(15) . ?
C19A C28A 1.418(15) . ?
C20A C21A 1.419(12) . ?
C20A H20A 0.9500 . ?
C21A C26A 1.406(18) . ?
C21A C22A 1.408(12) . ?
C22A C23A 1.351(14) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.384(18) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.378(17) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.428(19) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.40(2) . ?
C27A C28A 1.348(11) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C19B C28B 1.393(10) . ?
C19B C20B 1.395(10) . ?
C19B O4 1.478(19) . ?
C21B C22B 1.41(3) . ?
C21B C26B 1.43(3) . ?
C21B C20B 1.46(3) . ?
C23B C22B 1.376(17) . ?
C23B C24B 1.397(10) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.397(10) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.41(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.398(18) . ?
C27B C28B 1.355(17) . ?
C27B H27B 0.9500 . ?
C22B H22B 0.9500 . ?
C20B H20B 0.9500 . ?
C28B H28B 0.9500 . ?
O1 Rh1 2.027(3) . ?
O2 Rh1 2.051(3) . ?
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
O1 C2 C3 C4 -2.5(8) . . . . ?
C1 C2 C3 C4 176.0(5) . . . . ?
C2 C3 C4 O2 3.7(8) . . . . ?
C2 C3 C4 C5 -176.4(5) . . . . ?
C11 C6 C7 C8 -59.6(4) . . . . ?
C14 C6 C7 C8 140.1(4) . . . . ?
Rh1 C6 C7 C8 10.8(3) . . . . ?
C11 C6 C7 C12 58.3(5) . . . . ?
C14 C6 C7 C12 -102.0(5) . . . . ?
Rh1 C6 C7 C12 128.7(3) . . . . ?
C6 C7 C8 C9 61.0(4) . . . . ?
C12 C7 C8 C9 -54.5(5) . . . . ?
C6 C7 C8 Rh1 -11.0(3) . . . . ?
C12 C7 C8 Rh1 -126.5(3) . . . . ?
C7 C8 C9 C18 158.5(4) . . . . ?
Rh1 C8 C9 C18 -112.8(4) . . . . ?
C7 C8 C9 C10 -1.0(5) . . . . ?
Rh1 C8 C9 C10 87.8(3) . . . . ?
C7 C8 C9 Rh1 -88.8(3) . . . . ?
C8 C9 C10 C11 -57.9(4) . . . . ?
C18 C9 C10 C11 141.9(4) . . . . ?
Rh1 C9 C10 C11 12.7(3) . . . . ?
C8 C9 C10 C13 59.3(4) . . . . ?
C18 C9 C10 C13 -100.9(4) . . . . ?
Rh1 C9 C10 C13 129.9(3) . . . . ?
C14 C6 C11 C10 159.0(4) . . . . ?
C7 C6 C11 C10 -0.5(5) . . . . ?
Rh1 C6 C11 C10 -88.1(3) . . . . ?
C14 C6 C11 Rh1 -112.9(4) . . . . ?
C7 C6 C11 Rh1 87.6(3) . . . . ?
C9 C10 C11 C6 59.9(4) . . . . ?
C13 C10 C11 C6 -54.9(5) . . . . ?
C9 C10 C11 Rh1 -12.7(3) . . . . ?
C13 C10 C11 Rh1 -127.5(3) . . . . ?
C8 C7 C12 C13 48.8(6) . . . . ?
C6 C7 C12 C13 -61.4(5) . . . . ?
C7 C12 C13 C15 138.5(4) . . . . ?
C7 C12 C13 C10 7.7(6) . . . . ?
C11 C10 C13 C15 -83.8(5) . . . . ?
C9 C10 C13 C15 167.3(4) . . . . ?
C11 C10 C13 C12 47.8(5) . . . . ?
C9 C10 C13 C12 -61.2(5) . . . . ?
C12 C13 C15 C16 -71.0(6) . . . . ?
C10 C13 C15 C16 56.8(5) . . . . ?
C12 C13 C15 C17 54.7(6) . . . . ?
C10 C13 C15 C17 -177.5(4) . . . . ?
C8 C9 C18 O3 -168.2(4) . . . . ?
C10 C9 C18 O3 -10.4(6) . . . . ?
Rh1 C9 C18 O3 107.3(5) . . . . ?
C8 C9 C18 O4 10.8(5) . . . . ?
C10 C9 C18 O4 168.6(4) . . . . ?
Rh1 C9 C18 O4 -73.7(4) . . . . ?
O4 C19A C20A C21A -170.3(10) . . . . ?
C28A C19A C20A C21A 0.4(19) . . . . ?
C19A C20A C21A C26A 1.0(16) . . . . ?
C19A C20A C21A C22A -179.2(11) . . . . ?
C26A C21A C22A C23A -0.2(16) . . . . ?
C20A C21A C22A C23A 180.0(9) . . . . ?
C21A C22A C23A C24A 2(2) . . . . ?
C22A C23A C24A C25A -1(3) . . . . ?
C23A C24A C25A C26A -1(3) . . . . ?
C22A C21A C26A C27A 178.4(10) . . . . ?
C20A C21A C26A C27A -1.8(19) . . . . ?
C22A C21A C26A C25A -1.9(19) . . . . ?
C20A C21A C26A C25A 178.0(10) . . . . ?
C24A C25A C26A C21A 2(2) . . . . ?
C24A C25A C26A C27A -177.8(17) . . . . ?
C21A C26A C27A C28A 1.2(19) . . . . ?
C25A C26A C27A C28A -178.5(11) . . . . ?
C26A C27A C28A C19A 0.2(14) . . . . ?
C20A C19A C28A C27A -1.0(18) . . . . ?
O4 C19A C28A C27A 170.1(9) . . . . ?
C22B C23B C24B C25B 4(5) . . . . ?
C23B C24B C25B C26B -4(5) . . . . ?
C24B C25B C26B C27B -176(3) . . . . ?
C24B C25B C26B C21B 2(3) . . . . ?
C22B C21B C26B C27B 179.4(16) . . . . ?
C20B C21B C26B C27B -1(3) . . . . ?
C22B C21B C26B C25B 1(3) . . . . ?
C20B C21B C26B C25B -179.2(15) . . . . ?
C25B C26B C27B C28B 179.2(15) . . . . ?
C21B C26B C27B C28B 1(2) . . . . ?
C24B C23B C22B C21B -2(3) . . . . ?
C26B C21B C22B C23B -1(3) . . . . ?
C20B C21B C22B C23B 179.1(15) . . . . ?
C28B C19B C20B C21B -1(3) . . . . ?
O4 C19B C20B C21B 172.4(19) . . . . ?
C22B C21B C20B C19B -180(2) . . . . ?
C26B C21B C20B C19B 1(3) . . . . ?
C26B C27B C28B C19B -1(3) . . . . ?
C20B C19B C28B C27B 1(3) . . . . ?
O4 C19B C28B C27B -172.6(16) . . . . ?
C3 C2 O1 Rh1 1.9(6) . . . . ?
C1 C2 O1 Rh1 -176.7(3) . . . . ?
C3 C4 O2 Rh1 -4.1(6) . . . . ?
C5 C4 O2 Rh1 176.1(3) . . . . ?
C20A C19A O4 C18 -110.1(13) . . . . ?
C28A C19A O4 C18 78.7(12) . . . . ?
C20A C19A O4 C19B -11(6) . . . . ?
C28A C19A O4 C19B 178(8) . . . . ?
O3 C18 O4 C19A -0.3(9) . . . . ?
C9 C18 O4 C19A -179.4(7) . . . . ?
O3 C18 O4 C19B -17.3(9) . . . . ?
C9 C18 O4 C19B 163.7(7) . . . . ?
C28B C19B O4 C19A -167(9) . . . . ?
C20B C19B O4 C19A 19(5) . . . . ?
C28B C19B O4 C18 -78(2) . . . . ?
C20B C19B O4 C18 109(2) . . . . ?
C2 O1 Rh1 O2 -1.7(3) . . . . ?
C2 O1 Rh1 C8 -119.5(4) . . . . ?
C2 O1 Rh1 C11 155.0(3) . . . . ?
C2 O1 Rh1 C9 127.9(6) . . . . ?
C2 O1 Rh1 C6 -167.0(4) . . . . ?
C4 O2 Rh1 O1 2.7(3) . . . . ?
C4 O2 Rh1 C8 155.1(3) . . . . ?
C4 O2 Rh1 C11 -112.7(5) . . . . ?
C4 O2 Rh1 C9 -165.3(3) . . . . ?
C4 O2 Rh1 C6 107.7(6) . . . . ?
C9 C8 Rh1 O1 -157.1(3) . . . . ?
C7 C8 Rh1 O1 -44.8(4) . . . . ?
C9 C8 Rh1 O2 88.1(2) . . . . ?
C7 C8 Rh1 O2 -159.5(2) . . . . ?
C9 C8 Rh1 C11 -65.9(2) . . . . ?
C7 C8 Rh1 C11 46.5(3) . . . . ?
C7 C8 Rh1 C9 112.4(4) . . . . ?
C9 C8 Rh1 C6 -104.0(3) . . . . ?
C7 C8 Rh1 C6 8.4(2) . . . . ?
C6 C11 Rh1 O1 82.4(3) . . . . ?
C10 C11 Rh1 O1 -162.6(2) . . . . ?
C6 C11 Rh1 O2 -164.1(3) . . . . ?
C10 C11 Rh1 O2 -49.1(5) . . . . ?
C6 C11 Rh1 C8 -66.3(3) . . . . ?
C10 C11 Rh1 C8 48.6(3) . . . . ?
C6 C11 Rh1 C9 -105.2(3) . . . . ?
C10 C11 Rh1 C9 9.8(2) . . . . ?
C10 C11 Rh1 C6 115.0(4) . . . . ?
C8 C9 Rh1 O1 131.4(5) . . . . ?
C18 C9 Rh1 O1 -110.3(6) . . . . ?
C10 C9 Rh1 O1 19.5(7) . . . . ?
C8 C9 Rh1 O2 -99.8(2) . . . . ?
C18 C9 Rh1 O2 18.5(3) . . . . ?
C10 C9 Rh1 O2 148.3(2) . . . . ?
C18 C9 Rh1 C8 118.2(4) . . . . ?
C10 C9 Rh1 C8 -111.9(4) . . . . ?
C8 C9 Rh1 C11 102.2(3) . . . . ?
C18 C9 Rh1 C11 -139.6(4) . . . . ?
C10 C9 Rh1 C11 -9.7(2) . . . . ?
C8 C9 Rh1 C6 64.8(3) . . . . ?
C18 C9 Rh1 C6 -177.0(3) . . . . ?
C10 C9 Rh1 C6 -47.1(2) . . . . ?
C11 C6 Rh1 O1 -102.1(3) . . . . ?
C14 C6 Rh1 O1 17.1(4) . . . . ?
C7 C6 Rh1 O1 147.5(2) . . . . ?
C11 C6 Rh1 O2 153.3(5) . . . . ?
C14 C6 Rh1 O2 -87.6(7) . . . . ?
C7 C6 Rh1 O2 42.8(7) . . . . ?
C11 C6 Rh1 C8 102.1(3) . . . . ?
C14 C6 Rh1 C8 -138.7(4) . . . . ?
C7 C6 Rh1 C8 -8.3(2) . . . . ?
C14 C6 Rh1 C11 119.2(5) . . . . ?
C7 C6 Rh1 C11 -110.4(4) . . . . ?
C11 C6 Rh1 C9 63.8(3) . . . . ?
C14 C6 Rh1 C9 -177.0(4) . . . . ?
C7 C6 Rh1 C9 -46.6(3) . . . . ?
