#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:57:26 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178413 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/34/4023422.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_4023422
loop_
_publ_author_name
'Alexandre F. Trindade'
'Pedro M. P. Gois'
'Luís F. Veiros'
'Vânia André'
'M. Teresa Duarte'
'Carlos A. M. Afonso'
'Stephen Cack'
'F. Geoffrey'
'N. Cloke'
_publ_section_title
;
 Axial Coordination of NHC Ligands on Dirhodium(II) Complexes:
 Generation of a New Family of Catalysts
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4076
_journal_page_last               4086
_journal_paper_doi               10.1021/jo800087n
_journal_volume                  73
_journal_year                    2008
_chemical_formula_moiety         C49H64N2O8Rh2
_chemical_formula_sum            'C49 H64 N2 O8 Rh2'
_chemical_formula_weight         1014.84
_chemical_name_common            diRh29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 116.300(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.992(6)
_cell_length_b                   16.649(4)
_cell_length_c                   18.948(5)
_cell_measurement_reflns_used    35575
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.40
_cell_volume                     4806(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.2299
_diffrn_reflns_av_sigmaI/netI    0.2813
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35575
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         12008
_refine_ls_number_restraints     366
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.2208
_refine_ls_R_factor_gt           0.0853
_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)+(0.0611P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                4843
_reflns_number_total             12008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo800087n-File004.cif
_cod_data_source_block           diRh29
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4023422
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'
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
Rh1 Rh 0.59421(4) 0.16782(4) 0.78663(4) 0.01717(17) Uani 1 1 d U . .
Rh2 Rh 0.49594(4) 0.10694(4) 0.66292(4) 0.02126(18) Uani 1 1 d U . .
N2 N 0.7680(4) 0.2226(4) 0.9305(4) 0.0164(15) Uani 1 1 d U . .
O6 O 0.3948(4) 0.1636(4) 0.6711(3) 0.0275(15) Uani 1 1 d U . .
O8 O 0.6000(4) 0.0517(4) 0.6604(3) 0.0263(15) Uani 1 1 d U . .
O2 O 0.5798(4) 0.0664(4) 0.8405(3) 0.0234(14) Uani 1 1 d U . .
C12 C 0.5737(6) 0.3023(5) 0.9309(5) 0.0188(19) Uani 1 1 d U . .
O5 O 0.4860(4) 0.2180(4) 0.7875(3) 0.0267(15) Uani 1 1 d U . .
C14 C 0.5462(5) 0.3808(6) 0.9031(5) 0.023(2) Uani 1 1 d U . .
N1 N 0.6590(4) 0.2769(4) 0.9382(4) 0.0171(15) Uani 1 1 d U . .
O3 O 0.5131(4) 0.2047(4) 0.6085(3) 0.0237(14) Uani 1 1 d U . .
O4 O 0.6033(4) 0.2624(4) 0.7232(3) 0.0262(15) Uani 1 1 d U . .
O7 O 0.6924(3) 0.1106(4) 0.7737(3) 0.0248(14) Uani 1 1 d U . .
C15 C 0.4529(6) 0.2834(6) 0.9582(5) 0.029(2) Uani 1 1 d U . .
H15 H 0.4204 0.2512 0.9757 0.035 Uiso 1 1 calc R . .
C24 C 0.8275(5) 0.1721(5) 0.9145(4) 0.0182(18) Uani 1 1 d U . .
C11 C 0.8018(5) 0.2725(5) 0.9962(5) 0.020(2) Uani 1 1 d U . .
H11 H 0.8608 0.2813 1.0297 0.024 Uiso 1 1 calc R . .
O1 O 0.4850(4) 0.0124(4) 0.7247(3) 0.0302(16) Uani 1 1 d U . .
C19 C 0.5341(6) 0.4489(6) 0.7813(5) 0.036(2) Uani 1 1 d U . .
H19A H 0.5158 0.3986 0.7540 0.054 Uiso 1 1 calc R . .
H19B H 0.5664 0.4789 0.7595 0.054 Uiso 1 1 calc R . .
H19C H 0.4834 0.4790 0.7755 0.054 Uiso 1 1 calc R . .
C25 C 0.8705(5) 0.2044(5) 0.8738(5) 0.022(2) Uani 1 1 d U . .
C9 C 0.6797(5) 0.2258(5) 0.8932(4) 0.0140(18) Uani 1 1 d U . .
C17 C 0.4248(6) 0.3611(6) 0.9345(5) 0.026(2) Uani 1 1 d U . .
H17 H 0.3755 0.3816 0.9375 0.031 Uiso 1 1 calc R . .
C4 C 0.7524(6) 0.0202(6) 0.7161(5) 0.038(3) Uani 1 1 d U . .
H24A H 0.7363 -0.0040 0.6656 0.057 Uiso 1 1 calc R . .
H24B H 0.7707 -0.0208 0.7558 0.057 Uiso 1 1 calc R . .
H24C H 0.7998 0.0572 0.7274 0.057 Uiso 1 1 calc R . .
C5 C 0.5626(5) 0.2624(6) 0.6478(5) 0.021(2) Uani 1 1 d U . .
C6 C 0.5728(6) 0.3323(6) 0.6051(5) 0.033(2) Uani 1 1 d U . .
H26A H 0.6214 0.3235 0.5931 0.049 Uiso 1 1 calc R . .
H26B H 0.5835 0.3794 0.6373 0.049 Uiso 1 1 calc R . .
H26C H 0.5201 0.3396 0.5571 0.049 Uiso 1 1 calc R . .
C30 C 0.8534(6) 0.2882(6) 0.8412(5) 0.028(2) Uani 1 1 d U . .
H30 H 0.8035 0.3098 0.8481 0.033 Uiso 1 1 calc R . .
C18 C 0.5927(6) 0.4331(5) 0.8690(5) 0.025(2) Uani 1 1 d U . .
H18 H 0.6450 0.4042 0.8735 0.030 Uiso 1 1 calc R . .
C16 C 0.4716(6) 0.4072(7) 0.9063(5) 0.036(3) Uani 1 1 d U . .
H16 H 0.4517 0.4588 0.8886 0.043 Uiso 1 1 calc R . .
C09 C 0.6860(7) 0.1604(7) 0.5301(6) 0.047(3) Uani 1 1 d U . .
H09 H 0.6814 0.1510 0.5765 0.056 Uiso 1 1 calc R . .
C22 C 0.6118(7) 0.1601(7) 1.0690(6) 0.049(3) Uani 1 1 d U . .
H22A H 0.6620 0.1946 1.0845 0.074 Uiso 1 1 calc R . .
H22B H 0.6311 0.1055 1.0823 0.074 Uiso 1 1 calc R . .
H22C H 0.5780 0.1758 1.0960 0.074 Uiso 1 1 calc R . .
C08 C 0.6575(6) 0.1018(7) 0.4725(6) 0.040(3) Uani 1 1 d U . .
C10 C 0.7331(5) 0.3053(5) 1.0015(5) 0.023(2) Uani 1 1 d U . .
H10 H 0.7347 0.3405 1.0403 0.027 Uiso 1 1 calc R . .
C28 C 0.9017(5) 0.0482(6) 0.9323(5) 0.030(2) Uani 1 1 d U . .
H28 H 0.9114 -0.0047 0.9498 0.035 Uiso 1 1 calc R . .
C013 C 0.6680(7) 0.1183(8) 0.4051(6) 0.049(3) Uani 1 1 d U . .
H013 H 0.6519 0.0801 0.3652 0.059 Uiso 1 1 calc R . .
C26 C 0.8406(5) 0.0929(5) 0.9437(4) 0.021(2) Uani 1 1 d U . .
C1 C 0.4112(6) 0.2062(5) 0.7303(5) 0.023(2) Uani 1 1 d U . .
C29 C 0.9492(6) 0.0794(6) 0.8956(5) 0.029(2) Uani 1 1 d U . .
H29 H 0.9922 0.0484 0.8909 0.035 Uiso 1 1 calc R . .
C01 C 0.6164(8) 0.3682(7) 0.2084(7) 0.046(3) Uani 1 1 d U . .
C21 C 0.5558(6) 0.1667(6) 0.9811(5) 0.032(2) Uani 1 1 d U . .
H21 H 0.5925 0.1506 0.9556 0.038 Uiso 1 1 calc R . .
C3 C 0.6765(6) 0.0634(5) 0.7152(5) 0.025(2) Uani 1 1 d U . .
C2 C 0.3359(6) 0.2476(6) 0.7343(5) 0.033(2) Uani 1 1 d U . .
H2A H 0.3093 0.2836 0.6904 0.049 Uiso 1 1 calc R . .
H2B H 0.3563 0.2774 0.7825 0.049 Uiso 1 1 calc R . .
H2C H 0.2935 0.2085 0.7324 0.049 Uiso 1 1 calc R . .
C31 C 0.9344(7) 0.3423(6) 0.8887(6) 0.048(3) Uani 1 1 d U . .
H31A H 0.9560 0.3314 0.9439 0.072 Uiso 1 1 calc R . .
H31B H 0.9177 0.3977 0.8787 0.072 Uiso 1 1 calc R . .
H31C H 0.9796 0.3311 0.8727 0.072 Uiso 1 1 calc R . .
C012 C 0.7014(7) 0.1895(8) 0.3973(6) 0.049(3) Uani 1 1 d U . .
H012 H 0.7046 0.2003 0.3504 0.059 Uiso 1 1 calc R . .
C8 C 0.5248(7) -0.0641(6) 0.8398(6) 0.039(3) Uani 1 1 d U . .
H47A H 0.5316 -0.0507 0.8915 0.058 Uiso 1 1 calc R . .
H47B H 0.5706 -0.1003 0.8441 0.058 Uiso 1 1 calc R . .
H47C H 0.4688 -0.0893 0.8106 0.058 Uiso 1 1 calc R . .
C27 C 0.9332(6) 0.1557(6) 0.8660(5) 0.031(2) Uani 1 1 d U . .
H27 H 0.9646 0.1756 0.8403 0.037 Uiso 1 1 calc R . .
C014 C 0.6198(7) 0.0259(7) 0.4839(6) 0.051(3) Uani 1 1 d U . .
H01A H 0.6527 -0.0185 0.4784 0.076 Uiso 1 1 calc R . .
H01B H 0.5598 0.0217 0.4452 0.076 Uiso 1 1 calc R . .
H01C H 0.6226 0.0251 0.5356 0.076 Uiso 1 1 calc R . .
C35 C 0.8414(7) 0.0780(6) 1.0743(5) 0.040(3) Uani 1 1 d U . .
H35A H 0.8981 0.0530 1.0945 0.061 Uiso 1 1 calc R . .
H35B H 0.8095 0.0570 1.1013 0.061 Uiso 1 1 calc R . .
H35C H 0.8484 0.1350 1.0825 0.061 Uiso 1 1 calc R . .
C02 C 0.6336(7) 0.3917(7) 0.1463(6) 0.045(3) Uani 1 1 d U . .
H02 H 0.5961 0.3753 0.0954 0.054 Uiso 1 1 calc R . .
C13 C 0.5275(5) 0.2514(5) 0.9570(5) 0.0193(19) Uani 1 1 d U . .
C7 C 0.5298(7) 0.0114(6) 0.7979(6) 0.031(2) Uani 1 1 d U . .
C23 C 0.4782(7) 0.1090(6) 0.9530(6) 0.043(3) Uani 1 1 d U . .
H23A H 0.4429 0.1208 0.9796 0.064 Uiso 1 1 calc R . .
H23B H 0.4995 0.0548 0.9644 0.064 Uiso 1 1 calc R . .
H23C H 0.4435 0.1151 0.8972 0.064 Uiso 1 1 calc R . .
C33 C 0.7909(6) 0.0608(6) 0.9868(5) 0.031(2) Uani 1 1 d U . .
H33 H 0.7344 0.0887 0.9669 0.037 Uiso 1 1 calc R . .
C34 C 0.7732(7) -0.0291(6) 0.9742(6) 0.046(3) Uani 1 1 d U . .
H34A H 0.7463 -0.0407 0.9189 0.069 Uiso 1 1 calc R . .
H34B H 0.7344 -0.0452 0.9962 0.069 Uiso 1 1 calc R . .
H34C H 0.8275 -0.0580 0.9997 0.069 Uiso 1 1 calc R . .
C011 C 0.7302(7) 0.2451(7) 0.4540(7) 0.049(3) Uani 1 1 d U . .
H011 H 0.7562 0.2920 0.4478 0.058 Uiso 1 1 calc R . .
C010 C 0.7210(8) 0.2322(8) 0.5214(7) 0.057(3) Uani 1 1 d U . .
H010 H 0.7381 0.2712 0.5605 0.068 Uiso 1 1 calc R . .
C20 C 0.6226(7) 0.5118(6) 0.9125(6) 0.043(3) Uani 1 1 d U . .
H20A H 0.5736 0.5382 0.9148 0.064 Uiso 1 1 calc R . .
H20B H 0.6462 0.5455 0.8853 0.064 Uiso 1 1 calc R . .
H20C H 0.6671 0.5017 0.9649 0.064 Uiso 1 1 calc R . .
C04 C 0.7591(8) 0.4647(8) 0.2333(7) 0.056(3) Uani 1 1 d U . .
H04 H 0.8071 0.4971 0.2420 0.068 Uiso 1 1 calc R . .
C32 C 0.8294(7) 0.2899(7) 0.7539(6) 0.048(3) Uani 1 1 d U . .
H32A H 0.8771 0.2685 0.7456 0.072 Uiso 1 1 calc R . .
H32B H 0.8182 0.3443 0.7352 0.072 Uiso 1 1 calc R . .
H32C H 0.7777 0.2580 0.7257 0.072 Uiso 1 1 calc R . .
C03 C 0.7045(8) 0.4382(7) 0.1586(7) 0.054(3) Uani 1 1 d U . .
H03 H 0.7160 0.4520 0.1165 0.065 Uiso 1 1 calc R . .
C07 C 0.5394(8) 0.3187(8) 0.1943(8) 0.072(4) Uani 1 1 d U . .
H07A H 0.5537 0.2821 0.2374 0.108 Uiso 1 1 calc R . .
H07B H 0.5223 0.2889 0.1464 0.108 Uiso 1 1 calc R . .
H07C H 0.4918 0.3527 0.1900 0.108 Uiso 1 1 calc R . .
C06 C 0.6701(8) 0.3966(8) 0.2829(7) 0.053(3) Uani 1 1 d U . .
H06 H 0.6580 0.3845 0.3250 0.064 Uiso 1 1 calc R . .
C05 C 0.7417(8) 0.4430(8) 0.2942(7) 0.061(4) Uani 1 1 d U . .
H05 H 0.7792 0.4600 0.3448 0.073 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
_geom_angle_publ_flag
O5 Rh1 O4 89.6(2) . . ?
O5 Rh1 O7 173.0(2) . . ?
O4 Rh1 O7 90.6(2) . . ?
O5 Rh1 O2 91.5(2) . . ?
O4 Rh1 O2 174.4(2) . . ?
O7 Rh1 O2 87.7(2) . . ?
O5 Rh1 C9 92.6(3) . . ?
O4 Rh1 C9 90.6(3) . . ?
O7 Rh1 C9 94.3(3) . . ?
O2 Rh1 C9 94.8(3) . . ?
O5 Rh1 Rh2 86.62(16) . . ?
O4 Rh1 Rh2 87.28(16) . . ?
O7 Rh1 Rh2 86.42(16) . . ?
O2 Rh1 Rh2 87.35(16) . . ?
C9 Rh1 Rh2 177.7(2) . . ?
O8 Rh2 O3 91.7(2) . . ?
O8 Rh2 O1 88.0(3) . . ?
O3 Rh2 O1 176.0(2) . . ?
O8 Rh2 O6 177.2(2) . . ?
O3 Rh2 O6 89.0(2) . . ?
O1 Rh2 O6 91.2(3) . . ?
O8 Rh2 Rh1 88.75(16) . . ?
O3 Rh2 Rh1 87.89(16) . . ?
O1 Rh2 Rh1 88.09(17) . . ?
O6 Rh2 Rh1 88.59(16) . . ?
C9 N2 C11 111.6(7) . . ?
C9 N2 C24 129.2(7) . . ?
C11 N2 C24 119.0(6) . . ?
C1 O6 Rh2 118.3(5) . . ?
C3 O8 Rh2 120.2(6) . . ?
C7 O2 Rh1 118.3(5) . . ?
C13 C12 C14 123.7(8) . . ?
C13 C12 N1 119.0(7) . . ?
C14 C12 N1 117.1(8) . . ?
C1 O5 Rh1 120.0(6) . . ?
C16 C14 C12 116.2(8) . . ?
C16 C14 C18 120.5(9) . . ?
C12 C14 C18 123.3(8) . . ?
C9 N1 C10 111.7(7) . . ?
C9 N1 C12 130.3(7) . . ?
C10 N1 C12 117.9(7) . . ?
C5 O3 Rh2 121.1(5) . . ?
C5 O4 Rh1 121.0(6) . . ?
C3 O7 Rh1 121.4(5) . . ?
C13 C15 C17 122.7(9) . . ?
C13 C15 H15 118.6 . . ?
C17 C15 H15 118.6 . . ?
C25 C24 C26 123.5(8) . . ?
C25 C24 N2 118.8(8) . . ?
C26 C24 N2 117.7(7) . . ?
C10 C11 N2 106.5(7) . . ?
C10 C11 H11 126.7 . . ?
N2 C11 H11 126.7 . . ?
C7 O1 Rh2 119.0(6) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C25 C27 116.6(8) . . ?
C24 C25 C30 122.4(8) . . ?
C27 C25 C30 121.0(8) . . ?
N2 C9 N1 103.5(7) . . ?
N2 C9 Rh1 127.9(6) . . ?
N1 C9 Rh1 128.6(5) . . ?
C16 C17 C15 118.2(9) . . ?
C16 C17 H17 120.9 . . ?
C15 C17 H17 120.9 . . ?
C3 C4 H24A 109.5 . . ?
C3 C4 H24B 109.5 . . ?
H24A C4 H24B 109.5 . . ?
C3 C4 H24C 109.5 . . ?
H24A C4 H24C 109.5 . . ?
H24B C4 H24C 109.5 . . ?
O3 C5 O4 122.7(8) . . ?
O3 C5 C6 118.8(7) . . ?
O4 C5 C6 118.4(8) . . ?
C5 C6 H26A 109.5 . . ?
C5 C6 H26B 109.5 . . ?
H26A C6 H26B 109.5 . . ?
C5 C6 H26C 109.5 . . ?
H26A C6 H26C 109.5 . . ?
H26B C6 H26C 109.5 . . ?
C25 C30 C32 112.0(8) . . ?
C25 C30 C31 109.9(8) . . ?
C32 C30 C31 111.1(8) . . ?
C25 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C31 C30 H30 107.9 . . ?
C14 C18 C20 112.5(8) . . ?
C14 C18 C19 110.6(7) . . ?
C20 C18 C19 110.0(8) . . ?
C14 C18 H18 107.9 . . ?
C20 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C14 C16 C17 123.1(10) . . ?
C14 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C010 C09 C08 122.4(10) . . ?
C010 C09 H09 118.8 . . ?
C08 C09 H09 118.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C09 C08 C013 116.3(11) . . ?
C09 C08 C014 120.8(10) . . ?
C013 C08 C014 122.9(11) . . ?
C11 C10 N1 106.6(7) . . ?
C11 C10 H10 126.7 . . ?
N1 C10 H10 126.7 . . ?
C26 C28 C29 121.9(9) . . ?
C26 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C012 C013 C08 120.3(11) . . ?
C012 C013 H013 119.9 . . ?
C08 C013 H013 119.9 . . ?
C28 C26 C24 116.5(9) . . ?
C28 C26 C33 122.5(8) . . ?
C24 C26 C33 121.0(8) . . ?
O6 C1 O5 126.5(8) . . ?
O6 C1 C2 117.1(8) . . ?
O5 C1 C2 116.4(8) . . ?
C27 C29 C28 120.1(9) . . ?
C27 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C06 C01 C02 118.6(12) . . ?
C06 C01 C07 120.7(11) . . ?
C02 C01 C07 120.6(11) . . ?
C13 C21 C22 111.5(9) . . ?
C13 C21 C23 112.1(8) . . ?
C22 C21 C23 111.4(8) . . ?
C13 C21 H21 107.2 . . ?
C22 C21 H21 107.2 . . ?
C23 C21 H21 107.2 . . ?
O8 C3 O7 123.2(8) . . ?
O8 C3 C4 120.7(8) . . ?
O7 C3 C4 116.1(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C011 C012 C013 122.8(11) . . ?
C011 C012 H012 118.6 . . ?
C013 C012 H012 118.6 . . ?
C7 C8 H47A 109.5 . . ?
C7 C8 H47B 109.5 . . ?
H47A C8 H47B 109.5 . . ?
C7 C8 H47C 109.5 . . ?
H47A C8 H47C 109.5 . . ?
H47B C8 H47C 109.5 . . ?
C29 C27 C25 121.3(9) . . ?
C29 C27 H27 119.3 . . ?
C25 C27 H27 119.3 . . ?
C08 C014 H01A 109.5 . . ?
C08 C014 H01B 109.5 . . ?
H01A C014 H01B 109.5 . . ?
C08 C014 H01C 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C03 C02 C01 121.1(11) . . ?
C03 C02 H02 119.4 . . ?
C01 C02 H02 119.4 . . ?
C15 C13 C12 116.0(8) . . ?
C15 C13 C21 122.0(8) . . ?
C12 C13 C21 122.0(8) . . ?
O1 C7 O2 127.2(8) . . ?
O1 C7 C8 116.4(9) . . ?
O2 C7 C8 116.4(8) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C33 C35 110.1(8) . . ?
C26 C33 C34 112.5(8) . . ?
C35 C33 C34 109.5(8) . . ?
C26 C33 H33 108.2 . . ?
C35 C33 H33 108.2 . . ?
C34 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C012 C011 C010 119.3(11) . . ?
C012 C011 H011 120.4 . . ?
C010 C011 H011 120.4 . . ?
C011 C010 C09 118.8(11) . . ?
C011 C010 H010 120.6 . . ?
C09 C010 H010 120.6 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C05 C04 C03 119.1(13) . . ?
C05 C04 H04 120.5 . . ?
C03 C04 H04 120.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C02 C03 C04 120.0(11) . . ?
C02 C03 H03 120.0 . . ?
C04 C03 H03 120.0 . . ?
C01 C07 H07A 109.5 . . ?
C01 C07 H07B 109.5 . . ?
H07A C07 H07B 109.5 . . ?
C01 C07 H07C 109.5 . . ?
H07A C07 H07C 109.5 . . ?
H07B C07 H07C 109.5 . . ?
C05 C06 C01 119.4(11) . . ?
C05 C06 H06 120.3 . . ?
C01 C06 H06 120.3 . . ?
C04 C05 C06 121.8(12) . . ?
C04 C05 H05 119.1 . . ?
C06 C05 H05 119.1 . . ?
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
Rh1 O5 2.026(6) . ?
Rh1 O4 2.028(6) . ?
Rh1 O7 2.029(6) . ?
Rh1 O2 2.043(6) . ?
Rh1 C9 2.126(8) . ?
Rh1 Rh2 2.4170(10) . ?
Rh2 O8 2.012(6) . ?
Rh2 O3 2.016(6) . ?
Rh2 O1 2.019(6) . ?
Rh2 O6 2.026(6) . ?
N2 C9 1.347(9) . ?
N2 C11 1.392(10) . ?
N2 C24 1.446(10) . ?
O6 C1 1.250(10) . ?
O8 C3 1.269(10) . ?
O2 C7 1.266(10) . ?
C12 C13 1.386(11) . ?
C12 C14 1.408(12) . ?
C12 N1 1.458(10) . ?
O5 C1 1.268(9) . ?
C14 C16 1.367(12) . ?
C14 C18 1.502(12) . ?
N1 C9 1.357(10) . ?
N1 C10 1.382(10) . ?
O3 C5 1.277(10) . ?
O4 C5 1.282(9) . ?
O7 C3 1.286(9) . ?
C15 C13 1.384(11) . ?
C15 C17 1.384(13) . ?
C15 H15 0.9300 . ?
C24 C25 1.385(11) . ?
C24 C26 1.409(12) . ?
C11 C10 1.333(11) . ?
C11 H11 0.9300 . ?
O1 C7 1.252(10) . ?
C19 C18 1.535(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C25 C27 1.397(12) . ?
C25 C30 1.501(12) . ?
C17 C16 1.372(12) . ?
C17 H17 0.9300 . ?
C4 C3 1.470(12) . ?
C4 H24A 0.9600 . ?
C4 H24B 0.9600 . ?
C4 H24C 0.9600 . ?
C5 C6 1.471(11) . ?
C6 H26A 0.9600 . ?
C6 H26B 0.9600 . ?
C6 H26C 0.9600 . ?
C30 C32 1.519(12) . ?
C30 C31 1.555(13) . ?
C30 H30 0.9800 . ?
C18 C20 1.511(12) . ?
C18 H18 0.9800 . ?
C16 H16 0.9300 . ?
C09 C010 1.377(15) . ?
C09 C08 1.381(14) . ?
C09 H09 0.9300 . ?
C22 C21 1.511(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C08 C013 1.394(14) . ?
C08 C014 1.475(14) . ?
C10 H10 0.9300 . ?
C28 C26 1.369(11) . ?
C28 C29 1.380(13) . ?
C28 H28 0.9300 . ?
C013 C012 1.351(15) . ?
C013 H013 0.9300 . ?
C26 C33 1.509(12) . ?
C1 C2 1.484(12) . ?
C29 C27 1.366(13) . ?
C29 H29 0.9300 . ?
C01 C06 1.381(15) . ?
C01 C02 1.388(14) . ?
C01 C07 1.468(15) . ?
C21 C13 1.495(12) . ?
C21 C23 1.524(13) . ?
C21 H21 0.9800 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C012 C011 1.335(14) . ?
C012 H012 0.9300 . ?
C8 C7 1.511(12) . ?
C8 H47A 0.9600 . ?
C8 H47B 0.9600 . ?
C8 H47C 0.9600 . ?
C27 H27 0.9300 . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C35 C33 1.519(12) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C02 C03 1.362(15) . ?
C02 H02 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C33 C34 1.524(13) . ?
C33 H33 0.9800 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C011 C010 1.371(14) . ?
C011 H011 0.9300 . ?
C010 H010 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C04 C05 1.360(15) . ?
C04 C03 1.377(15) . ?
C04 H04 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C03 H03 0.9300 . ?
C07 H07A 0.9600 . ?
C07 H07B 0.9600 . ?
C07 H07C 0.9600 . ?
C06 C05 1.374(16) . ?
C06 H06 0.9300 . ?
C05 H05 0.9300 . ?
