#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105513.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_7105513
loop_
_publ_author_name
'Lee, Sang Ick'
'Fukumoto, Yoshiya'
'Chatani, Naoto'
_publ_section_title
;
 Synthesis of [RhCl(CO)(cyclopentadienone)]2 from [RhCl(cod)]2 and a
 1,6-diyne under CO: application to Rh(i)-catalyzed tandem [2+2+1]
 carbonylative cycloaddition of diynes and Claisen rearrangement
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              3345
_journal_page_last               3347
_journal_paper_doi               10.1039/c000747a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C31 H28 Cl3 N2 O Rh'
_chemical_formula_weight         653.81
_chemical_name_common            8
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.1714(17)
_cell_angle_beta                 97.0413(16)
_cell_angle_gamma                100.9423(18)
_cell_formula_units_Z            2
_cell_length_a                   9.1035(5)
_cell_length_b                   12.2818(7)
_cell_length_c                   13.9760(7)
_cell_measurement_reflns_used    6240
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.10
_cell_volume                     1387.98(13)
_computing_cell_refinement       'Rigaku/RAPID Diffractometer Control'
_computing_data_collection       'Rigaku/RAPID Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_molecular_graphics    'Ortep-3 (Louis J. Farrugia, 1999)'
_computing_publication_material  'SHELXL-97 and modified'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13659
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.8964
_exptl_absorpt_correction_T_min  0.8004
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0343
_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)+(0.0394P)²+1.6293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                5626
_reflns_number_total             6240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000747a.txt
_cod_data_source_block           8(CCDC_752604)
_cod_original_cell_volume        1387.97(13)
_cod_database_code               7105513
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3235(3) -0.1501(3) 0.8773(2) 0.0158(6) Uani 1 1 d . . .
C2 C 0.4187(3) -0.2234(3) 0.8144(2) 0.0136(5) Uani 1 1 d . . .
C3 C 0.5364(3) -0.1387(3) 0.8006(2) 0.0140(5) Uani 1 1 d . . .
C4 C 0.5014(3) -0.0238(3) 0.8313(2) 0.0164(6) Uani 1 1 d . . .
C5 C 0.3610(3) -0.0319(3) 0.8692(2) 0.0145(6) Uani 1 1 d . . .
O1 O 0.2214(2) -0.18514(19) 0.91892(16) 0.0190(4) Uani 1 1 d . . .
C6 C 0.4113(3) -0.3514(3) 0.7920(2) 0.0165(6) Uani 1 1 d . . .
C7 C 0.3334(4) -0.4090(3) 0.8481(2) 0.0195(6) Uani 1 1 d . . .
H1 H 0.2770 -0.3673 0.8962 0.023 Uiso 1 1 calc R . .
C8 C 0.3386(4) -0.5260(3) 0.8335(3) 0.0248(7) Uani 1 1 d . . .
H2 H 0.2862 -0.5635 0.8723 0.030 Uiso 1 1 calc R . .
C9 C 0.4186(4) -0.5890(3) 0.7634(3) 0.0250(7) Uani 1 1 d . . .
H3 H 0.4251 -0.6680 0.7560 0.030 Uiso 1 1 calc R . .
C10 C 0.4896(4) -0.5354(3) 0.7038(2) 0.0234(7) Uani 1 1 d . . .
H4 H 0.5414 -0.5793 0.6533 0.028 Uiso 1 1 calc R . .
C11 C 0.4854(3) -0.4181(3) 0.7174(2) 0.0200(6) Uani 1 1 d . . .
H5 H 0.5335 -0.3829 0.6756 0.024 Uiso 1 1 calc R . .
C12 C 0.6891(3) -0.1313(3) 0.7684(2) 0.0206(6) Uani 1 1 d . . .
H6 H 0.6841 -0.2023 0.7024 0.025 Uiso 1 1 calc R . .
H7 H 0.7706 -0.1264 0.8249 0.025 Uiso 1 1 calc R . .
C13 C 0.7166(3) -0.0125(3) 0.7514(2) 0.0210(6) Uani 1 1 d . . .
H8 H 0.6793 -0.0303 0.6761 0.025 Uiso 1 1 calc R . .
H9 H 0.8273 0.0289 0.7719 0.025 Uiso 1 1 calc R . .
C14 C 0.6270(3) 0.0686(3) 0.8219(2) 0.0193(6) Uani 1 1 d . . .
H10 H 0.6925 0.1245 0.8919 0.023 Uiso 1 1 calc R . .
H11 H 0.5846 0.1167 0.7877 0.023 Uiso 1 1 calc R . .
C15 C 0.2864(3) 0.0666(3) 0.9136(2) 0.0163(6) Uani 1 1 d . . .
C16 C 0.3676(4) 0.1884(3) 0.9530(2) 0.0200(6) Uani 1 1 d . . .
H12 H 0.4720 0.2081 0.9487 0.024 Uiso 1 1 calc R . .
C17 C 0.2982(4) 0.2811(3) 0.9982(2) 0.0229(7) Uani 1 1 d . . .
H13 H 0.3555 0.3636 1.0256 0.027 Uiso 1 1 calc R . .
C18 C 0.1449(4) 0.2536(3) 1.0034(3) 0.0254(7) Uani 1 1 d . . .
H14 H 0.0972 0.3169 1.0346 0.030 Uiso 1 1 calc R . .
C19 C 0.0622(4) 0.1330(3) 0.9628(2) 0.0221(6) Uani 1 1 d . . .
H15 H -0.0428 0.1138 0.9656 0.027 Uiso 1 1 calc R . .
C20 C 0.1311(3) 0.0405(3) 0.9183(2) 0.0191(6) Uani 1 1 d . . .
H16 H 0.0728 -0.0417 0.8905 0.023 Uiso 1 1 calc R . .
Rh1 Rh 0.32462(2) -0.155339(19) 0.705338(16) 0.01252(8) Uani 1 1 d . . .
N1 N 0.0955(3) -0.2773(2) 0.6346(2) 0.0166(5) Uani 1 1 d . . .
C21 C 0.0111(4) -0.3186(3) 0.6913(3) 0.0213(6) Uani 1 1 d . . .
H17 H 0.0512 -0.2918 0.7648 0.026 Uiso 1 1 calc R . .
C22 C -0.1328(4) -0.3992(3) 0.6472(3) 0.0271(7) Uani 1 1 d . . .
H18 H -0.1892 -0.4274 0.6899 0.032 Uiso 1 1 calc R . .
C23 C -0.1933(4) -0.4380(3) 0.5409(3) 0.0269(7) Uani 1 1 d . . .
H19 H -0.2921 -0.4926 0.5093 0.032 Uiso 1 1 calc R . .
C24 C -0.1069(4) -0.3957(3) 0.4815(3) 0.0233(7) Uani 1 1 d . . .
H20 H -0.1452 -0.4208 0.4080 0.028 Uiso 1 1 calc R . .
C25 C 0.0365(4) -0.3159(3) 0.5308(2) 0.0206(6) Uani 1 1 d . . .
H21 H 0.0956 -0.2874 0.4895 0.025 Uiso 1 1 calc R . .
N2 N 0.2532(3) -0.0377(2) 0.64154(19) 0.0167(5) Uani 1 1 d . . .
C26 C 0.1259(4) -0.0016(3) 0.6596(2) 0.0212(6) Uani 1 1 d . . .
H22 H 0.0605 -0.0385 0.6930 0.025 Uiso 1 1 calc R . .
C27 C 0.0853(4) 0.0870(3) 0.6318(3) 0.0265(7) Uani 1 1 d . . .
H23 H -0.0062 0.1104 0.6458 0.032 Uiso 1 1 calc R . .
C28 C 0.1788(4) 0.1404(3) 0.5840(3) 0.0318(8) Uani 1 1 d . . .
H24 H 0.1533 0.2020 0.5648 0.038 Uiso 1 1 calc R . .
C29 C 0.3108(4) 0.1044(3) 0.5636(3) 0.0271(7) Uani 1 1 d . . .
H25 H 0.3771 0.1406 0.5303 0.033 Uiso 1 1 calc R . .
C30 C 0.3442(4) 0.0145(3) 0.5929(2) 0.0206(6) Uani 1 1 d . . .
H26 H 0.4341 -0.0114 0.5782 0.025 Uiso 1 1 calc R . .
Cl1 Cl 0.40920(8) -0.25914(6) 0.54299(5) 0.01780(15) Uani 1 1 d . . .
C31 C 0.0907(6) -0.3519(5) 0.1711(3) 0.0532(12) Uani 1 1 d . . .
H27 H 0.0034 -0.4196 0.1615 0.064 Uiso 1 1 calc R . .
H28 H 0.0487 -0.2882 0.1593 0.064 Uiso 1 1 calc R . .
Cl2 Cl 0.19870(13) -0.29149(11) 0.30118(7) 0.0429(2) Uani 1 1 d . . .
Cl3 Cl 0.20094(13) -0.40532(9) 0.07751(7) 0.0425(2) Uani 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'
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'
Cl Cl 0.1484 0.1585 '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
O1 C1 C5 126.6(3) . . ?
O1 C1 C2 127.2(3) . . ?
C5 C1 C2 105.8(2) . . ?
O1 C1 Rh1 133.4(2) . . ?
C5 C1 Rh1 63.00(14) . . ?
C2 C1 Rh1 63.00(14) . . ?
C3 C2 C6 127.0(3) . . ?
C3 C2 C1 106.1(2) . . ?
C6 C2 C1 125.7(2) . . ?
C3 C2 Rh1 69.49(15) . . ?
C6 C2 Rh1 126.22(19) . . ?
C1 C2 Rh1 79.10(16) . . ?
C4 C3 C2 109.8(2) . . ?
C4 C3 C12 110.2(3) . . ?
C2 C3 C12 140.0(3) . . ?
C4 C3 Rh1 69.73(16) . . ?
C2 C3 Rh1 71.58(15) . . ?
C12 C3 Rh1 125.74(19) . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 C14 110.9(3) . . ?
C5 C4 C14 140.3(3) . . ?
C3 C4 Rh1 71.15(16) . . ?
C5 C4 Rh1 71.91(16) . . ?
C14 C4 Rh1 125.5(2) . . ?
C4 C5 C15 127.2(3) . . ?
C4 C5 C1 106.8(2) . . ?
C15 C5 C1 124.8(2) . . ?
C4 C5 Rh1 68.62(15) . . ?
C15 C5 Rh1 127.17(19) . . ?
C1 C5 Rh1 79.41(16) . . ?
C11 C6 C7 118.1(3) . . ?
C11 C6 C2 121.2(3) . . ?
C7 C6 C2 120.6(3) . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H1 119.8 . . ?
C6 C7 H1 119.8 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H2 119.5 . . ?
C7 C8 H2 119.5 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H3 120.4 . . ?
C10 C9 H3 120.4 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H4 119.7 . . ?
C9 C10 H4 119.7 . . ?
C10 C11 C6 120.7(3) . . ?
C10 C11 H5 119.7 . . ?
C6 C11 H5 119.7 . . ?
C3 C12 C13 102.6(2) . . ?
C3 C12 H6 111.2 . . ?
C13 C12 H6 111.2 . . ?
C3 C12 H7 111.2 . . ?
C13 C12 H7 111.2 . . ?
H6 C12 H7 109.2 . . ?
C12 C13 C14 106.7(2) . . ?
C12 C13 H8 110.4 . . ?
C14 C13 H8 110.4 . . ?
C12 C13 H9 110.4 . . ?
C14 C13 H9 110.4 . . ?
H8 C13 H9 108.6 . . ?
C4 C14 C13 102.2(2) . . ?
C4 C14 H10 111.3 . . ?
C13 C14 H10 111.3 . . ?
C4 C14 H11 111.3 . . ?
C13 C14 H11 111.3 . . ?
H10 C14 H11 109.2 . . ?
C16 C15 C20 118.1(3) . . ?
C16 C15 C5 121.1(3) . . ?
C20 C15 C5 120.8(3) . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H12 119.5 . . ?
C15 C16 H12 119.5 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H13 119.9 . . ?
C18 C17 H13 119.9 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H14 120.3 . . ?
C17 C18 H14 120.3 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H15 119.7 . . ?
C18 C19 H15 119.7 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H16 119.6 . . ?
C15 C20 H16 119.6 . . ?
C4 Rh1 N2 98.00(10) . . ?
C4 Rh1 C3 39.13(11) . . ?
N2 Rh1 C3 131.39(10) . . ?
C4 Rh1 C5 39.47(11) . . ?
N2 Rh1 C5 96.14(10) . . ?
C3 Rh1 C5 65.67(11) . . ?
C4 Rh1 C2 66.19(11) . . ?
N2 Rh1 C2 162.13(10) . . ?
C3 Rh1 C2 38.93(11) . . ?
C5 Rh1 C2 66.47(10) . . ?
C4 Rh1 N1 154.85(11) . . ?
N2 Rh1 N1 87.66(9) . . ?
C3 Rh1 N1 140.93(10) . . ?
C5 Rh1 N1 115.74(10) . . ?
C2 Rh1 N1 103.31(10) . . ?
C4 Rh1 C1 62.55(11) . . ?
N2 Rh1 C1 128.34(10) . . ?
C3 Rh1 C1 61.98(10) . . ?
C5 Rh1 C1 37.59(10) . . ?
C2 Rh1 C1 37.91(10) . . ?
N1 Rh1 C1 94.77(10) . . ?
C4 Rh1 Cl1 114.55(8) . . ?
N2 Rh1 Cl1 89.74(7) . . ?
C3 Rh1 Cl1 91.48(7) . . ?
C5 Rh1 Cl1 153.89(8) . . ?
C2 Rh1 Cl1 104.16(8) . . ?
N1 Rh1 Cl1 89.84(7) . . ?
C1 Rh1 Cl1 141.74(7) . . ?
C21 N1 C25 117.8(3) . . ?
C21 N1 Rh1 121.6(2) . . ?
C25 N1 Rh1 120.5(2) . . ?
N1 C21 C22 122.5(3) . . ?
N1 C21 H17 118.7 . . ?
C22 C21 H17 118.7 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H18 120.2 . . ?
C21 C22 H18 120.2 . . ?
C22 C23 C24 118.4(3) . . ?
C22 C23 H19 120.8 . . ?
C24 C23 H19 120.8 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 H20 120.5 . . ?
C25 C24 H20 120.5 . . ?
N1 C25 C24 122.8(3) . . ?
N1 C25 H21 118.6 . . ?
C24 C25 H21 118.6 . . ?
C26 N2 C30 118.0(3) . . ?
C26 N2 Rh1 120.7(2) . . ?
C30 N2 Rh1 120.8(2) . . ?
N2 C26 C27 122.7(3) . . ?
N2 C26 H22 118.6 . . ?
C27 C26 H22 118.6 . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H23 120.5 . . ?
C26 C27 H23 120.5 . . ?
C27 C28 C29 119.6(3) . . ?
C27 C28 H24 120.2 . . ?
C29 C28 H24 120.2 . . ?
C28 C29 C30 118.6(3) . . ?
C28 C29 H25 120.7 . . ?
C30 C29 H25 120.7 . . ?
N2 C30 C29 122.1(3) . . ?
N2 C30 H26 118.9 . . ?
C29 C30 H26 118.9 . . ?
Cl3 C31 Cl2 111.8(3) . . ?
Cl3 C31 H27 109.2 . . ?
Cl2 C31 H27 109.2 . . ?
Cl3 C31 H28 109.2 . . ?
Cl2 C31 H28 109.2 . . ?
H27 C31 H28 107.9 . . ?
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 O1 1.248(4) . ?
C1 C5 1.478(4) . ?
C1 C2 1.490(4) . ?
C1 Rh1 2.381(3) . ?
C2 C3 1.431(4) . ?
C2 C6 1.469(4) . ?
C2 Rh1 2.160(3) . ?
C3 C4 1.422(4) . ?
C3 C12 1.510(4) . ?
C3 Rh1 2.133(3) . ?
C4 C5 1.443(4) . ?
C4 C14 1.507(4) . ?
C4 Rh1 2.114(3) . ?
C5 C15 1.468(4) . ?
C5 Rh1 2.158(3) . ?
C6 C11 1.397(4) . ?
C6 C7 1.408(4) . ?
C7 C8 1.384(4) . ?
C7 H1 0.9500 . ?
C8 C9 1.381(5) . ?
C8 H2 0.9500 . ?
C9 C10 1.388(5) . ?
C9 H3 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H4 0.9500 . ?
C11 H5 0.9500 . ?
C12 C13 1.544(4) . ?
C12 H6 0.9900 . ?
C12 H7 0.9900 . ?
C13 C14 1.547(4) . ?
C13 H8 0.9900 . ?
C13 H9 0.9900 . ?
C14 H10 0.9900 . ?
C14 H11 0.9900 . ?
C15 C16 1.396(4) . ?
C15 C20 1.404(4) . ?
C16 C17 1.388(4) . ?
C16 H12 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H13 0.9500 . ?
C18 C19 1.386(5) . ?
C18 H14 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H15 0.9500 . ?
C20 H16 0.9500 . ?
Rh1 N2 2.120(2) . ?
Rh1 N1 2.182(2) . ?
Rh1 Cl1 2.4463(7) . ?
N1 C21 1.334(4) . ?
N1 C25 1.346(4) . ?
C21 C22 1.388(4) . ?
C21 H17 0.9500 . ?
C22 C23 1.379(5) . ?
C22 H18 0.9500 . ?
C23 C24 1.382(5) . ?
C23 H19 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H20 0.9500 . ?
C25 H21 0.9500 . ?
N2 C26 1.337(4) . ?
N2 C30 1.350(4) . ?
C26 C27 1.382(4) . ?
C26 H22 0.9500 . ?
C27 C28 1.363(5) . ?
C27 H23 0.9500 . ?
C28 C29 1.382(5) . ?
C28 H24 0.9500 . ?
C29 C30 1.385(4) . ?
C29 H25 0.9500 . ?
C30 H26 0.9500 . ?
C31 Cl3 1.753(4) . ?
C31 Cl2 1.758(4) . ?
C31 H27 0.9900 . ?
C31 H28 0.9900 . ?
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 C1 C2 C3 -169.7(3) . . . . ?
C5 C1 C2 C3 17.1(3) . . . . ?
Rh1 C1 C2 C3 64.73(17) . . . . ?
O1 C1 C2 C6 -1.5(5) . . . . ?
C5 C1 C2 C6 -174.7(3) . . . . ?
Rh1 C1 C2 C6 -127.1(3) . . . . ?
O1 C1 C2 Rh1 125.6(3) . . . . ?
C5 C1 C2 Rh1 -47.62(19) . . . . ?
C6 C2 C3 C4 180.0(3) . . . . ?
C1 C2 C3 C4 -12.0(3) . . . . ?
Rh1 C2 C3 C4 59.47(19) . . . . ?
C6 C2 C3 C12 -3.6(5) . . . . ?
C1 C2 C3 C12 164.4(3) . . . . ?
Rh1 C2 C3 C12 -124.1(4) . . . . ?
C6 C2 C3 Rh1 120.5(3) . . . . ?
C1 C2 C3 Rh1 -71.46(18) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C12 C3 C4 C5 -175.6(2) . . . . ?
Rh1 C3 C4 C5 62.56(19) . . . . ?
C2 C3 C4 C14 177.6(2) . . . . ?
C12 C3 C4 C14 0.1(3) . . . . ?
Rh1 C3 C4 C14 -121.8(2) . . . . ?
C2 C3 C4 Rh1 -60.60(19) . . . . ?
C12 C3 C4 Rh1 121.8(2) . . . . ?
C3 C4 C5 C15 176.8(3) . . . . ?
C14 C4 C5 C15 3.1(6) . . . . ?
Rh1 C4 C5 C15 -121.2(3) . . . . ?
C3 C4 C5 C1 9.0(3) . . . . ?
C14 C4 C5 C1 -164.6(3) . . . . ?
Rh1 C4 C5 C1 71.09(19) . . . . ?
C3 C4 C5 Rh1 -62.07(19) . . . . ?
C14 C4 C5 Rh1 124.3(4) . . . . ?
O1 C1 C5 C4 170.7(3) . . . . ?
C2 C1 C5 C4 -16.0(3) . . . . ?
Rh1 C1 C5 C4 -63.65(18) . . . . ?
O1 C1 C5 C15 2.6(5) . . . . ?
C2 C1 C5 C15 175.8(2) . . . . ?
Rh1 C1 C5 C15 128.2(3) . . . . ?
O1 C1 C5 Rh1 -125.6(3) . . . . ?
C2 C1 C5 Rh1 47.62(18) . . . . ?
C3 C2 C6 C11 -25.6(4) . . . . ?
C1 C2 C6 C11 168.7(3) . . . . ?
Rh1 C2 C6 C11 64.9(4) . . . . ?
C3 C2 C6 C7 152.2(3) . . . . ?
C1 C2 C6 C7 -13.6(4) . . . . ?
Rh1 C2 C6 C7 -117.3(3) . . . . ?
C11 C6 C7 C8 3.7(4) . . . . ?
C2 C6 C7 C8 -174.1(3) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C7 C8 C9 C10 -2.6(5) . . . . ?
C8 C9 C10 C11 2.5(5) . . . . ?
C9 C10 C11 C6 0.7(5) . . . . ?
C7 C6 C11 C10 -3.8(4) . . . . ?
C2 C6 C11 C10 174.1(3) . . . . ?
C4 C3 C12 C13 -16.3(3) . . . . ?
C2 C3 C12 C13 167.2(3) . . . . ?
Rh1 C3 C12 C13 62.7(3) . . . . ?
C3 C12 C13 C14 26.1(3) . . . . ?
C3 C4 C14 C13 16.2(3) . . . . ?
C5 C4 C14 C13 -170.3(3) . . . . ?
Rh1 C4 C14 C13 -65.1(3) . . . . ?
C12 C13 C14 C4 -26.0(3) . . . . ?
C4 C5 C15 C16 -19.5(4) . . . . ?
C1 C5 C15 C16 146.2(3) . . . . ?
Rh1 C5 C15 C16 -109.6(3) . . . . ?
C4 C5 C15 C20 160.9(3) . . . . ?
C1 C5 C15 C20 -33.4(4) . . . . ?
Rh1 C5 C15 C20 70.8(3) . . . . ?
C20 C15 C16 C17 1.8(4) . . . . ?
C5 C15 C16 C17 -177.8(3) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C15 0.3(5) . . . . ?
C16 C15 C20 C19 -1.5(4) . . . . ?
C5 C15 C20 C19 178.1(3) . . . . ?
C3 C4 Rh1 N2 -152.29(16) . . . . ?
C5 C4 Rh1 N2 89.96(17) . . . . ?
C14 C4 Rh1 N2 -49.6(3) . . . . ?
C5 C4 Rh1 C3 -117.8(2) . . . . ?
C14 C4 Rh1 C3 102.7(3) . . . . ?
C3 C4 Rh1 C5 117.8(2) . . . . ?
C14 C4 Rh1 C5 -139.6(3) . . . . ?
C3 C4 Rh1 C2 36.40(16) . . . . ?
C5 C4 Rh1 C2 -81.35(17) . . . . ?
C14 C4 Rh1 C2 139.1(3) . . . . ?
C3 C4 Rh1 N1 106.1(3) . . . . ?
C5 C4 Rh1 N1 -11.7(3) . . . . ?
C14 C4 Rh1 N1 -151.3(2) . . . . ?
C3 C4 Rh1 C1 78.45(17) . . . . ?
C5 C4 Rh1 C1 -39.30(15) . . . . ?
C14 C4 Rh1 C1 -178.9(3) . . . . ?
C3 C4 Rh1 Cl1 -58.90(17) . . . . ?
C5 C4 Rh1 Cl1 -176.65(13) . . . . ?
C14 C4 Rh1 Cl1 43.8(3) . . . . ?
C2 C3 Rh1 C4 120.2(2) . . . . ?
C12 C3 Rh1 C4 -100.8(3) . . . . ?
C4 C3 Rh1 N2 37.9(2) . . . . ?
C2 C3 Rh1 N2 158.10(15) . . . . ?
C12 C3 Rh1 N2 -62.9(3) . . . . ?
C4 C3 Rh1 C5 -38.13(16) . . . . ?
C2 C3 Rh1 C5 82.10(17) . . . . ?
C12 C3 Rh1 C5 -138.9(3) . . . . ?
C4 C3 Rh1 C2 -120.2(2) . . . . ?
C12 C3 Rh1 C2 139.0(3) . . . . ?
C4 C3 Rh1 N1 -139.61(18) . . . . ?
C2 C3 Rh1 N1 -19.4(2) . . . . ?
C12 C3 Rh1 N1 119.6(2) . . . . ?
C4 C3 Rh1 C1 -80.01(18) . . . . ?
C2 C3 Rh1 C1 40.22(15) . . . . ?
C12 C3 Rh1 C1 179.2(3) . . . . ?
C4 C3 Rh1 Cl1 128.82(16) . . . . ?
C2 C3 Rh1 Cl1 -110.94(15) . . . . ?
C12 C3 Rh1 Cl1 28.0(2) . . . . ?
C15 C5 Rh1 C4 121.2(3) . . . . ?
C1 C5 Rh1 C4 -112.9(2) . . . . ?
C4 C5 Rh1 N2 -95.13(17) . . . . ?
C15 C5 Rh1 N2 26.1(3) . . . . ?
C1 C5 Rh1 N2 152.00(16) . . . . ?
C4 C5 Rh1 C3 37.80(16) . . . . ?
C15 C5 Rh1 C3 159.0(3) . . . . ?
C1 C5 Rh1 C3 -75.07(17) . . . . ?
C4 C5 Rh1 C2 80.56(18) . . . . ?
C15 C5 Rh1 C2 -158.2(3) . . . . ?
C1 C5 Rh1 C2 -32.31(16) . . . . ?
C4 C5 Rh1 N1 174.51(15) . . . . ?
C15 C5 Rh1 N1 -64.3(3) . . . . ?
C1 C5 Rh1 N1 61.64(18) . . . . ?
C4 C5 Rh1 C1 112.9(2) . . . . ?
C15 C5 Rh1 C1 -125.9(3) . . . . ?
C4 C5 Rh1 Cl1 6.9(3) . . . . ?
C15 C5 Rh1 Cl1 128.1(2) . . . . ?
C1 C5 Rh1 Cl1 -105.9(2) . . . . ?
C3 C2 Rh1 C4 -36.58(16) . . . . ?
C6 C2 Rh1 C4 -158.1(3) . . . . ?
C1 C2 Rh1 C4 75.32(17) . . . . ?
C3 C2 Rh1 N2 -65.8(4) . . . . ?
C6 C2 Rh1 N2 172.7(3) . . . . ?
C1 C2 Rh1 N2 46.1(4) . . . . ?
C6 C2 Rh1 C3 -121.5(3) . . . . ?
C1 C2 Rh1 C3 111.9(2) . . . . ?
C3 C2 Rh1 C5 -79.85(17) . . . . ?
C6 C2 Rh1 C5 158.6(3) . . . . ?
C1 C2 Rh1 C5 32.05(16) . . . . ?
C3 C2 Rh1 N1 167.59(15) . . . . ?
C6 C2 Rh1 N1 46.1(3) . . . . ?
C1 C2 Rh1 N1 -80.51(17) . . . . ?
C3 C2 Rh1 C1 -111.9(2) . . . . ?
C6 C2 Rh1 C1 126.6(3) . . . . ?
C3 C2 Rh1 Cl1 74.34(15) . . . . ?
C6 C2 Rh1 Cl1 -47.2(2) . . . . ?
C1 C2 Rh1 Cl1 -173.76(14) . . . . ?
O1 C1 Rh1 C4 157.3(3) . . . . ?
C5 C1 Rh1 C4 41.30(17) . . . . ?
C2 C1 Rh1 C4 -85.79(18) . . . . ?
O1 C1 Rh1 N2 79.5(3) . . . . ?
C5 C1 Rh1 N2 -36.5(2) . . . . ?
C2 C1 Rh1 N2 -163.61(16) . . . . ?
O1 C1 Rh1 C3 -158.2(3) . . . . ?
C5 C1 Rh1 C3 85.76(18) . . . . ?
C2 C1 Rh1 C3 -41.33(16) . . . . ?
O1 C1 Rh1 C5 116.0(4) . . . . ?
C2 C1 Rh1 C5 -127.1(2) . . . . ?
O1 C1 Rh1 C2 -116.9(4) . . . . ?
C5 C1 Rh1 C2 127.1(2) . . . . ?
O1 C1 Rh1 N1 -11.3(3) . . . . ?
C5 C1 Rh1 N1 -127.30(17) . . . . ?
C2 C1 Rh1 N1 105.61(16) . . . . ?
O1 C1 Rh1 Cl1 -107.1(3) . . . . ?
C5 C1 Rh1 Cl1 136.89(15) . . . . ?
C2 C1 Rh1 Cl1 9.8(2) . . . . ?
C4 Rh1 N1 C21 -24.0(4) . . . . ?
N2 Rh1 N1 C21 -127.9(2) . . . . ?
C3 Rh1 N1 C21 50.2(3) . . . . ?
C5 Rh1 N1 C21 -32.2(3) . . . . ?
C2 Rh1 N1 C21 37.8(2) . . . . ?
C1 Rh1 N1 C21 0.4(2) . . . . ?
Cl1 Rh1 N1 C21 142.4(2) . . . . ?
C4 Rh1 N1 C25 157.9(3) . . . . ?
N2 Rh1 N1 C25 54.0(2) . . . . ?
C3 Rh1 N1 C25 -127.9(2) . . . . ?
C5 Rh1 N1 C25 149.7(2) . . . . ?
C2 Rh1 N1 C25 -140.2(2) . . . . ?
C1 Rh1 N1 C25 -177.7(2) . . . . ?
Cl1 Rh1 N1 C25 -35.7(2) . . . . ?
C25 N1 C21 C22 0.2(5) . . . . ?
Rh1 N1 C21 C22 -177.9(2) . . . . ?
N1 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C21 N1 C25 C24 0.3(5) . . . . ?
Rh1 N1 C25 C24 178.4(2) . . . . ?
C23 C24 C25 N1 -0.3(5) . . . . ?
C4 Rh1 N2 C26 -102.8(2) . . . . ?
C3 Rh1 N2 C26 -125.8(2) . . . . ?
C5 Rh1 N2 C26 -63.1(2) . . . . ?
C2 Rh1 N2 C26 -76.0(4) . . . . ?
N1 Rh1 N2 C26 52.6(2) . . . . ?
C1 Rh1 N2 C26 -41.6(3) . . . . ?
Cl1 Rh1 N2 C26 142.4(2) . . . . ?
C4 Rh1 N2 C30 69.0(2) . . . . ?
C3 Rh1 N2 C30 46.0(3) . . . . ?
C5 Rh1 N2 C30 108.8(2) . . . . ?
C2 Rh1 N2 C30 95.8(4) . . . . ?
N1 Rh1 N2 C30 -135.6(2) . . . . ?
C1 Rh1 N2 C30 130.2(2) . . . . ?
Cl1 Rh1 N2 C30 -45.7(2) . . . . ?
C30 N2 C26 C27 -0.8(4) . . . . ?
Rh1 N2 C26 C27 171.3(2) . . . . ?
N2 C26 C27 C28 -0.1(5) . . . . ?
C26 C27 C28 C29 0.5(5) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C26 N2 C30 C29 1.2(4) . . . . ?
Rh1 N2 C30 C29 -170.8(2) . . . . ?
C28 C29 C30 N2 -0.8(5) . . . . ?
