#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/55/2015550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2015550
loop_
_publ_author_name
'Ebihara, Masahiro'
'Yamada, Kaori'
'Kawamura, Takashi'
_publ_section_title
;
 Paddlewheel dirhodium complexes bridged by para-substituted
 benzoates
;
_journal_coeditor_code           FG3029
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m451
_journal_page_last               m454
_journal_paper_doi               10.1107/S0108270106030320
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Rh2 (C11 H14 N O2)4 (C7 H5 N1)2] , 2C7 H5 N'
_chemical_formula_moiety         'C58 H66 N6 O8 Rh2 , 2C7 H5 N'
_chemical_formula_sum            'C72 H76 N8 O8 Rh2'
_chemical_formula_weight         1387.23
_chemical_name_systematic
;
bis(benzonitrile)tetrakis[μ-p-(diethylamino)benzoato-
κ²O,O']dirhodium(II)(Rh---Rh) benzonitrile disolvate
;
_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           SHELXL97
_cell_angle_alpha                98.641(6)
_cell_angle_beta                 90.781(6)
_cell_angle_gamma                99.424(6)
_cell_formula_units_Z            1
_cell_length_a                   10.049(4)
_cell_length_b                   12.752(6)
_cell_length_c                   13.479(6)
_cell_measurement_reflns_used    3948
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1683.3(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2001)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation & Rigaku, 2004)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and TEXSAN'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0927
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13963
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.710
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0391P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                5661
_reflns_number_total             7660
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fg3029.cif
_cod_data_source_block           I
_cod_database_code               2015550
_cod_database_fobs_code          2015550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh Rh1 0.552152(11) 0.421492(9) 0.485928(7) 0.02236(3) Uani d . 1 . .
O O1 0.73006(9) 0.51287(7) 0.54496(6) 0.0303(3) Uani d . 1 . .
O O2 0.62944(9) 0.66036(7) 0.57133(6) 0.0299(3) Uani d . 1 . .
C C1 0.73019(14) 0.61217(11) 0.57619(8) 0.0251(4) Uani d . 1 . .
C C2 0.85701(14) 0.67764(11) 0.62264(9) 0.0271(4) Uani d . 1 . .
C C3 0.97393(14) 0.63500(11) 0.63393(9) 0.0308(4) Uani d . 1 . .
H H1 0.9753 0.5637 0.6069 0.037 Uiso calc R 1 . .
C C4 1.08789(15) 0.69553(12) 0.68399(9) 0.0355(5) Uani d . 1 . .
H H2 1.1636 0.6637 0.6914 0.043 Uiso calc R 1 . .
C C5 1.09239(15) 0.80456(12) 0.72428(9) 0.0347(5) Uani d . 1 . .
C C6 0.97561(15) 0.84857(12) 0.70855(10) 0.0379(5) Uani d . 1 . .
H H3 0.9755 0.9212 0.7310 0.045 Uiso calc R 1 . .
C C7 0.86136(14) 0.78590(11) 0.66046(9) 0.0333(4) Uani d . 1 . .
H H4 0.7849 0.8169 0.6531 0.040 Uiso calc R 1 . .
N N1 1.20521(12) 0.86475(10) 0.77475(9) 0.0448(4) Uani d . 1 . .
C C8 1.20818(17) 0.97993(13) 0.81210(12) 0.0588(6) Uani d . 1 . .
H H5 1.1692 1.0121 0.7603 0.071 Uiso calc R 1 . .
H H6 1.3015 1.0148 0.8239 0.071 Uiso calc R 1 . .
C C9 1.1340(2) 1.00218(17) 0.90689(13) 0.0874(8) Uani d . 1 . .
H H7 1.0413 0.9682 0.8961 0.131 Uiso calc R 1 . .
H H8 1.1386 1.0784 0.9253 0.131 Uiso calc R 1 . .
H H9 1.1748 0.9741 0.9598 0.131 Uiso calc R 1 . .
C C10 1.31034(16) 0.81547(15) 0.81423(11) 0.0604(6) Uani d . 1 . .
H H10 1.3915 0.8689 0.8283 0.072 Uiso calc R 1 . .
H H11 1.3306 0.7585 0.7634 0.072 Uiso calc R 1 . .
C C11 1.2724(2) 0.76896(18) 0.90915(12) 0.1005(9) Uani d . 1 . .
H H12 1.2620 0.8261 0.9621 0.151 Uiso calc R 1 . .
H H13 1.3422 0.7320 0.9284 0.151 Uiso calc R 1 . .
H H14 1.1889 0.7194 0.8970 0.151 Uiso calc R 1 . .
O O3 0.50002(9) 0.39384(7) 0.62665(6) 0.0285(3) Uani d . 1 . .
O O4 0.39815(9) 0.54064(7) 0.65149(6) 0.0296(3) Uani d . 1 . .
C C12 0.43364(13) 0.45797(11) 0.67920(9) 0.0270(4) Uani d . 1 A .
C C13 0.39445(14) 0.43526(11) 0.77973(9) 0.0320(4) Uani d . 1 . .
C C14 0.45205(16) 0.36432(12) 0.82801(10) 0.0399(5) Uani d . 1 A .
H H15 0.5248 0.3372 0.7982 0.048 Uiso calc PR 0.5339(11) A 1
H H16 0.5072 0.3204 0.7938 0.048 Uiso calc PR 0.4661(11) A 2
C C15A 0.4100(3) 0.3302(2) 0.91768(17) 0.0361(9) Uani d P 0.5339(11) A 1
H H17 0.4492 0.2793 0.9450 0.043 Uiso calc PR 0.5339(11) A 1
C C16A 0.3041(3) 0.3773(2) 0.96514(19) 0.0398(9) Uani d P 0.5339(11) A 1
C C17A 0.2421(3) 0.4450(2) 0.91452(18) 0.0435(9) Uani d P 0.5339(11) A 1
H H18 0.1702 0.4739 0.9439 0.052 Uiso calc PR 0.5339(11) A 1
C C18A 0.2823(3) 0.4708(2) 0.82403(17) 0.0339(8) Uani d P 0.5339(11) A 1
H H19 0.2342 0.5127 0.7913 0.041 Uiso calc PR 0.5339(11) A 1
N N2A 0.2619(3) 0.3531(2) 1.05754(16) 0.0475(8) Uani d P 0.5339(11) A 1
C C19 0.3612(2) 0.31944(15) 1.12892(11) 0.0650(7) Uani d . 1 . .
H H20 0.4541 0.3394 1.1110 0.078 Uiso calc PR 0.5339(11) A 1
H H21 0.3508 0.3496 1.1983 0.078 Uiso calc PR 0.5339(11) A 1
H H22 0.4576 0.3296 1.1191 0.078 Uiso calc PR 0.4661(11) A 2
H H23 0.3512 0.3403 1.2003 0.078 Uiso calc PR 0.4661(11) A 2
C C20 0.3171(2) 0.20260(16) 1.11041(15) 0.0956(9) Uani d . 1 A .
H H24 0.2213 0.1866 1.1175 0.143 Uiso calc R 1 . .
H H25 0.3622 0.1702 1.1580 0.143 Uiso calc R 1 . .
H H26 0.3389 0.1745 1.0436 0.143 Uiso calc R 1 . .
C C21A 0.1352(3) 0.3818(3) 1.0990(2) 0.0533(11) Uani d P 0.5339(11) A 1
H H27 0.0688 0.3756 1.0446 0.064 Uiso calc PR 0.5339(11) A 1
H H28 0.1001 0.3315 1.1435 0.064 Uiso calc PR 0.5339(11) A 1
C C22A 0.1556(4) 0.4916(3) 1.1547(2) 0.0847(16) Uani d P 0.5339(11) A 1
H H29 0.2162 0.4966 1.2115 0.127 Uiso calc PR 0.5339(11) A 1
H H30 0.0705 0.5088 1.1774 0.127 Uiso calc PR 0.5339(11) A 1
H H31 0.1933 0.5413 1.1115 0.127 Uiso calc PR 0.5339(11) A 1
N N3 0.63450(11) 0.26902(9) 0.45682(7) 0.0289(3) Uani d . 1 . .
C C23 0.65322(14) 0.18222(11) 0.44693(9) 0.0293(4) Uani d . 1 . .
C C24 0.67660(15) 0.07296(11) 0.43877(9) 0.0331(4) Uani d . 1 . .
C C25 0.58005(17) -0.01020(12) 0.39092(11) 0.0453(5) Uani d . 1 . .
H H32 0.5033 0.0049 0.3603 0.054 Uiso calc R 1 . .
C C26 0.59831(18) -0.11516(13) 0.38887(12) 0.0548(6) Uani d . 1 . .
H H33 0.5334 -0.1714 0.3576 0.066 Uiso calc R 1 . .
C C27 0.71266(18) -0.13652(13) 0.43313(12) 0.0563(6) Uani d . 1 . .
H H34 0.7250 -0.2074 0.4317 0.068 Uiso calc R 1 . .
C C28 0.80813(19) -0.05491(13) 0.47898(12) 0.0576(6) Uani d . 1 . .
H H35 0.8850 -0.0707 0.5088 0.069 Uiso calc R 1 . .
C C29 0.79253(16) 0.05088(12) 0.48190(11) 0.0439(5) Uani d . 1 . .
H H36 0.8588 0.1064 0.5123 0.053 Uiso calc R 1 . .
N N4 0.6152(2) 0.10310(16) 0.83623(12) 0.1085(9) Uani d . 1 . .
C C30 0.7048(2) 0.15151(17) 0.80061(13) 0.0774(8) Uani d . 1 . .
C C31 0.81370(19) 0.21005(15) 0.75547(12) 0.0598(6) Uani d . 1 . .
C C32 0.79204(19) 0.27358(14) 0.68501(11) 0.0564(6) Uani d . 1 . .
H H37 0.7041 0.2805 0.6682 0.068 Uiso calc R 1 . .
C C33 0.89628(19) 0.32648(15) 0.63942(13) 0.0634(7) Uani d . 1 . .
H H38 0.8792 0.3681 0.5912 0.076 Uiso calc R 1 . .
C C34 1.0263(2) 0.31881(17) 0.66409(15) 0.0834(8) Uani d . 1 . .
H H39 1.0980 0.3555 0.6335 0.100 Uiso calc R 1 . .
C C35 1.0497(2) 0.25543(18) 0.73555(16) 0.0952(9) Uani d . 1 . .
H H40 1.1381 0.2503 0.7529 0.114 Uiso calc R 1 . .
C C36 0.9460(2) 0.20057(17) 0.78068(15) 0.0834(8) Uani d . 1 . .
H H41 0.9630 0.1574 0.8276 0.100 Uiso calc R 1 . .
C C15B 0.4265(3) 0.3597(2) 0.9275(2) 0.0338(10) Uani d P 0.4661(11) A 2
H H42 0.4729 0.3159 0.9593 0.041 Uiso calc PR 0.4661(11) A 2
C C16B 0.3402(3) 0.4130(3) 0.9840(2) 0.0349(10) Uani d P 0.4661(11) A 2
C C17B 0.2857(3) 0.4890(3) 0.9367(2) 0.0386(10) Uani d P 0.4661(11) A 2
H H43 0.2271 0.5297 0.9708 0.046 Uiso calc PR 0.4661(11) A 2
C C18B 0.3196(3) 0.5029(3) 0.8395(2) 0.0356(10) Uani d P 0.4661(11) A 2
H H44 0.2916 0.5593 0.8128 0.043 Uiso calc PR 0.4661(11) A 2
N N2B 0.3119(3) 0.4045(2) 1.08063(17) 0.0440(9) Uani d P 0.4661(11) A 2
C C21B 0.2207(4) 0.4668(4) 1.1357(2) 0.0716(16) Uani d P 0.4661(11) A 2
H H45 0.2393 0.5399 1.1212 0.086 Uiso calc PR 0.4661(11) A 2
H H46 0.2383 0.4695 1.2071 0.086 Uiso calc PR 0.4661(11) A 2
C C22B 0.0685(5) 0.4204(4) 1.1101(3) 0.105(2) Uani d P 0.4661(11) A 2
H H47 0.0534 0.4051 1.0386 0.158 Uiso calc PR 0.4661(11) A 2
H H48 0.0143 0.4722 1.1378 0.158 Uiso calc PR 0.4661(11) A 2
H H49 0.0441 0.3554 1.1383 0.158 Uiso calc PR 0.4661(11) A 2
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Rh1 Rh1 O1 2_666 . 89.16(4) no
Rh1 Rh1 O2 2_666 2_666 87.17(4) no
Rh1 Rh1 O3 2_666 . 88.20(3) no
Rh1 Rh1 O4 2_666 2_666 88.11(3) no
Rh1 Rh1 N3 2_666 . 175.93(3) no
O1 Rh1 O2 . 2_666 176.33(4) no
O1 Rh1 O3 . . 89.53(4) no
O1 Rh1 O4 . 2_666 89.30(4) no
O1 Rh1 N3 . . 94.87(5) no
O2 Rh1 O3 2_666 . 90.51(4) no
O2 Rh1 O4 2_666 2_666 90.44(4) no
O2 Rh1 N3 2_666 . 88.80(5) no
O3 Rh1 O4 . 2_666 176.14(4) no
O3 Rh1 N3 . . 91.29(4) no
O4 Rh1 N3 2_666 . 92.47(4) no
C1 O1 Rh1 . . 117.60(9) no
C1 O2 Rh1 . 2_666 120.65(8) no
O1 C1 O2 . . 125.39(11) no
O1 C1 C2 . . 117.84(13) no
O2 C1 C2 . . 116.77(12) no
C3 C2 C7 . . 117.15(12) no
C3 C2 C1 . . 122.76(12) no
C7 C2 C1 . . 120.06(13) no
C4 C3 C2 . . 121.76(13) no
C4 C3 H1 . . 119.1 no
C2 C3 H1 . . 119.1 no
C3 C4 C5 . . 121.48(14) no
C3 C4 H2 . . 119.3 no
C5 C4 H2 . . 119.3 no
N1 C5 C6 . . 121.94(13) no
N1 C5 C4 . . 121.62(14) no
C6 C5 C4 . . 116.44(12) no
C7 C6 C5 . . 121.14(14) no
C7 C6 H3 . . 119.4 no
C5 C6 H3 . . 119.4 no
C6 C7 C2 . . 121.94(14) no
C6 C7 H4 . . 119.0 no
C2 C7 H4 . . 119.0 no
C5 N1 C10 . . 121.85(14) no
C5 N1 C8 . . 120.05(14) no
C10 N1 C8 . . 116.48(12) no
N1 C8 C9 . . 114.46(15) no
N1 C8 H5 . . 108.6 no
C9 C8 H5 . . 108.6 no
N1 C8 H6 . . 108.6 no
C9 C8 H6 . . 108.6 no
H5 C8 H6 . . 107.6 no
C8 C9 H7 . . 109.5 no
C8 C9 H8 . . 109.5 no
H7 C9 H8 . . 109.5 no
C8 C9 H9 . . 109.5 no
H7 C9 H9 . . 109.5 no
H8 C9 H9 . . 109.5 no
N1 C10 C11 . . 113.23(15) no
N1 C10 H10 . . 108.9 no
C11 C10 H10 . . 108.9 no
N1 C10 H11 . . 108.9 no
C11 C10 H11 . . 108.9 no
H10 C10 H11 . . 107.7 no
C10 C11 H12 . . 109.5 no
C10 C11 H13 . . 109.5 no
H12 C11 H13 . . 109.5 no
C10 C11 H14 . . 109.5 no
H12 C11 H14 . . 109.5 no
H13 C11 H14 . . 109.5 no
C12 O3 Rh1 . . 118.97(9) no
C12 O4 Rh1 . 2_666 119.68(8) no
O4 C12 O3 . . 125.02(12) no
O4 C12 C13 . . 116.87(12) no
O3 C12 C13 . . 118.11(13) no
C14 C13 C18A . . 115.90(16) no
C14 C13 C18B . . 116.21(17) no
C14 C13 C12 . . 122.34(13) no
C18A C13 C12 . . 120.99(16) no
C18B C13 C12 . . 119.96(18) no
C15B C14 C13 . . 119.02(19) no
C13 C14 C15A . . 125.33(18) no
C13 C14 H15 . . 117.3 no
C15A C14 H15 . . 117.3 no
C15B C14 H16 . . 120.5 no
C13 C14 H16 . . 120.5 no
C15A C14 H16 . . 112.1 no
C14 C15A C16A . . 116.5(2) no
C14 C15A H17 . . 121.8 no
C16A C15A H17 . . 121.8 no
N2A C16A C17A . . 121.6(3) no
N2A C16A C15A . . 120.2(3) no
C17A C16A C15A . . 118.1(2) no
C18A C17A C16A . . 122.8(3) no
C18A C17A H18 . . 118.6 no
C16A C17A H18 . . 118.6 no
C17A C18A C13 . . 121.0(3) no
C17A C18A H19 . . 119.5 no
C13 C18A H19 . . 119.5 no
C16A N2A C21A . . 121.5(3) no
C16A N2A C19 . . 119.5(2) no
C21A N2A C19 . . 117.6(2) no
C20 C19 N2B . . 129.38(18) no
C20 C19 N2A . . 99.70(16) no
C20 C19 H20 . . 111.8 no
N2B C19 H20 . . 94.1 no
N2A C19 H20 . . 111.8 no
C20 C19 H21 . . 111.8 no
N2B C19 H21 . . 97.9 no
N2A C19 H21 . . 111.8 no
H20 C19 H21 . . 109.6 no
C20 C19 H22 . . 104.9 no
N2B C19 H22 . . 104.9 no
N2A C19 H22 . . 122.3 no
H21 C19 H22 . . 105.9 no
C20 C19 H23 . . 104.9 no
N2B C19 H23 . . 104.9 no
N2A C19 H23 . . 116.9 no
H20 C19 H23 . . 110.9 no
H22 C19 H23 . . 105.8 no
C19 C20 H24 . . 109.5 no
C19 C20 H25 . . 109.5 no
H24 C20 H25 . . 109.5 no
C19 C20 H26 . . 109.5 no
H24 C20 H26 . . 109.5 no
H25 C20 H26 . . 109.5 no
C22A C21A N2A . . 111.8(3) no
C22A C21A H27 . . 109.3 no
N2A C21A H27 . . 109.3 no
C22A C21A H28 . . 109.3 no
N2A C21A H28 . . 109.3 no
H27 C21A H28 . . 107.9 no
C23 N3 Rh1 . . 166.99(11) no
N3 C23 C24 . . 177.70(13) no
C29 C24 C25 . . 120.24(14) no
C29 C24 C23 . . 120.02(12) no
C25 C24 C23 . . 119.69(14) no
C26 C25 C24 . . 119.69(16) no
C26 C25 H32 . . 120.2 no
C24 C25 H32 . . 120.2 no
C27 C26 C25 . . 119.73(14) no
C27 C26 H33 . . 120.1 no
C25 C26 H33 . . 120.1 no
C28 C27 C26 . . 120.58(16) no
C28 C27 H34 . . 119.7 no
C26 C27 H34 . . 119.7 no
C27 C28 C29 . . 120.88(17) no
C27 C28 H35 . . 119.6 no
C29 C28 H35 . . 119.6 no
C28 C29 C24 . . 118.86(14) no
C28 C29 H36 . . 120.6 no
C24 C29 H36 . . 120.6 no
N4 C30 C31 . . 179.1(2) no
C32 C31 C36 . . 119.02(18) no
C32 C31 C30 . . 121.49(18) no
C36 C31 C30 . . 119.46(19) no
C33 C32 C31 . . 121.34(18) no
C33 C32 H37 . . 119.3 no
C31 C32 H37 . . 119.3 no
C32 C33 C34 . . 120.26(19) no
C32 C33 H38 . . 119.9 no
C34 C33 H38 . . 119.9 no
C33 C34 C35 . . 119.0(2) no
C33 C34 H39 . . 120.5 no
C35 C34 H39 . . 120.5 no
C36 C35 C34 . . 121.3(2) no
C36 C35 H40 . . 119.3 no
C34 C35 H40 . . 119.3 no
C35 C36 C31 . . 119.0(2) no
C35 C36 H41 . . 120.5 no
C31 C36 H41 . . 120.5 no
C16B C15B C14 . . 126.4(3) no
C16B C15B H42 . . 116.8 no
C14 C15B H42 . . 116.8 no
N2B C16B C15B . . 125.9(3) no
N2B C16B C17B . . 119.3(3) no
C15B C16B C17B . . 114.6(3) no
C18B C17B C16B . . 120.2(3) no
C18B C17B H43 . . 119.9 no
C16B C17B H43 . . 119.9 no
C17B C18B C13 . . 122.6(3) no
C17B C18B H44 . . 118.7 no
C13 C18B H44 . . 118.7 no
C16B N2B C21B . . 122.0(3) no
C16B N2B C19 . . 119.6(3) no
C21B N2B C19 . . 117.9(2) no
N2B C21B C22B . . 113.6(3) no
N2B C21B H45 . . 108.8 no
C22B C21B H45 . . 108.8 no
N2B C21B H46 . . 108.9 no
C22B C21B H46 . . 108.9 no
H45 C21B H46 . . 107.7 no
C21B C22B H47 . . 109.5 no
C21B C22B H48 . . 109.5 no
H47 C22B H48 . . 109.5 no
C21B C22B H49 . . 109.5 no
H47 C22B H49 . . 109.5 no
H48 C22B H49 . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 Rh1 2_666 2.3920(9) yes
Rh1 O1 . 2.0463(10) yes
Rh1 O2 2_666 2.0276(10) yes
Rh1 O3 . 2.0407(12) yes
Rh1 O4 2_666 2.0318(12) yes
Rh1 N3 . 2.2194(14) yes
O1 C1 . 1.2728(16) no
O2 C1 . 1.2732(18) no
O2 Rh1 2_666 2.0276(10) no
C1 C2 . 1.4784(18) no
C2 C3 . 1.389(2) no
C2 C7 . 1.391(2) no
C3 C4 . 1.3767(18) no
C3 H1 . 0.9300 no
C4 C5 . 1.408(2) no
C4 H2 . 0.9300 no
C5 N1 . 1.3691(18) no
C5 C6 . 1.408(2) no
C6 C7 . 1.3786(19) no
C6 H3 . 0.9300 no
C7 H4 . 0.9300 no
N1 C10 . 1.448(2) no
N1 C8 . 1.475(2) no
C8 C9 . 1.501(2) no
C8 H5 . 0.9700 no
C8 H6 . 0.9700 no
C9 H7 . 0.9600 no
C9 H8 . 0.9600 no
C9 H9 . 0.9600 no
C10 C11 . 1.517(3) no
C10 H10 . 0.9700 no
C10 H11 . 0.9700 no
C11 H12 . 0.9600 no
C11 H13 . 0.9600 no
C11 H14 . 0.9600 no
O3 C12 . 1.2778(16) no
O4 C12 . 1.2712(18) no
O4 Rh1 2_666 2.0318(11) no
C12 C13 . 1.4731(19) no
C13 C14 . 1.384(2) no
C13 C18A . 1.391(3) no
C13 C18B . 1.407(4) no
C14 C15B . 1.377(3) no
C14 C15A . 1.393(3) no
C14 H15 . 0.9300 no
C14 H16 . 0.9300 no
C15A C16A . 1.420(4) no
C15A H17 . 0.9300 no
C16A N2A . 1.383(3) no
C16A C17A . 1.393(4) no
C17A C18A . 1.360(4) no
C17A H18 . 0.9300 no
C18A H19 . 0.9300 no
N2A C21A . 1.476(4) no
N2A C19 . 1.531(3) no
C19 C20 . 1.465(3) no
C19 N2B . 1.492(4) no
C19 H20 . 0.9700 no
C19 H21 . 0.9700 no
C19 H22 . 0.9700 no
C19 H23 . 0.9700 no
C20 H24 . 0.9600 no
C20 H25 . 0.9600 no
C20 H26 . 0.9600 no
C21A C22A . 1.467(4) no
C21A H27 . 0.9700 no
C21A H28 . 0.9700 no
C22A H29 . 0.9600 no
C22A H30 . 0.9600 no
C22A H31 . 0.9600 no
N3 C23 . 1.1415(19) no
C23 C24 . 1.439(2) no
C24 C29 . 1.383(2) no
C24 C25 . 1.3865(19) no
C25 C26 . 1.377(2) no
C25 H32 . 0.9300 no
C26 C27 . 1.372(3) no
C26 H33 . 0.9300 no
C27 C28 . 1.360(2) no
C27 H34 . 0.9300 no
C28 C29 . 1.378(2) no
C28 H35 . 0.9300 no
C29 H36 . 0.9300 no
N4 C30 . 1.158(3) no
C30 C31 . 1.419(3) no
C31 C32 . 1.374(3) no
C31 C36 . 1.397(3) no
C32 C33 . 1.357(3) no
C32 H37 . 0.9300 no
C33 C34 . 1.366(3) no
C33 H38 . 0.9300 no
C34 C35 . 1.388(3) no
C34 H39 . 0.9300 no
C35 C36 . 1.361(3) no
C35 H40 . 0.9300 no
C36 H41 . 0.9300 no
C15B C16B . 1.359(5) no
C15B H42 . 0.9300 no
C16B N2B . 1.354(4) no
C16B C17B . 1.412(5) no
C17B C18B . 1.388(4) no
C17B H43 . 0.9300 no
C18B H44 . 0.9300 no
N2B C21B . 1.449(5) no
C21B C22B . 1.561(6) no
C21B H45 . 0.9700 no
C21B H46 . 0.9700 no
C22B H47 . 0.9600 no
C22B H48 . 0.9600 no
C22B H49 . 0.9600 no
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_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion
_geom_torsion_publ_flag
O1 Rh1 Rh1 O2 . 2_666 -0.15(4) no
O3 Rh1 Rh1 O4 . 2_666 -1.13(3) no
O4 Rh1 O1 C1 2_666 . 89.17(9) no
O3 Rh1 O1 C1 . . -87.15(9) no
N3 Rh1 O1 C1 . . -178.41(9) no
Rh1 Rh1 O1 C1 2_666 . 1.06(8) no
Rh1 O1 C1 O2 . . -2.01(16) no
Rh1 O1 C1 C2 . . 177.59(8) no
Rh1 O2 C1 O1 2_666 . 1.89(16) no
Rh1 O2 C1 C2 2_666 . -177.72(8) no
O1 C1 C2 C3 . . -0.51(18) no
O2 C1 C2 C3 . . 179.13(12) no
O1 C1 C2 C7 . . -178.23(11) no
O2 C1 C2 C7 . . 1.41(17) no
C7 C2 C3 C4 . . 2.65(19) no
C1 C2 C3 C4 . . -175.13(12) no
C2 C3 C4 C5 . . -1.5(2) no
C3 C4 C5 N1 . . 179.51(13) no
C3 C4 C5 C6 . . -1.4(2) no
N1 C5 C6 C7 . . -177.84(13) no
C4 C5 C6 C7 . . 3.1(2) no
C5 C6 C7 C2 . . -2.0(2) no
C3 C2 C7 C6 . . -0.9(2) no
C1 C2 C7 C6 . . 176.90(12) no
C6 C5 N1 C10 . . 163.30(14) no
C4 C5 N1 C10 . . -17.7(2) no
C6 C5 N1 C8 . . -1.7(2) no
C4 C5 N1 C8 . . 177.37(13) no
C5 N1 C8 C9 . . 78.16(19) no
C10 N1 C8 C9 . . -87.58(18) no
C5 N1 C10 C11 . . -75.91(18) no
C8 N1 C10 C11 . . 89.55(17) no
O2 Rh1 O3 C12 2_666 . -85.58(9) no
O1 Rh1 O3 C12 . . 90.76(9) no
N3 Rh1 O3 C12 . . -174.38(9) no
Rh1 Rh1 O3 C12 2_666 . 1.58(8) no
Rh1 O4 C12 O3 2_666 . -0.13(16) no
Rh1 O4 C12 C13 2_666 . 179.94(8) no
Rh1 O3 C12 O4 . . -1.23(16) no
Rh1 O3 C12 C13 . . 178.70(8) no
O4 C12 C13 C14 . . -164.63(12) no
O3 C12 C13 C14 . . 15.44(18) no
O4 C12 C13 C18A . . 25.9(2) no
O3 C12 C13 C18A . . -154.05(16) no
O4 C12 C13 C18B . . 0.9(2) no
O3 C12 C13 C18B . . -179.06(17) no
C18B C13 C14 C15B . . 3.8(3) no
C12 C13 C14 C15B . . 169.83(18) no
C18A C13 C14 C15A . . -2.7(2) no
C12 C13 C14 C15A . . -172.64(16) no
C13 C14 C15A C16A . . -3.6(3) no
C14 C15A C16A N2A . . -176.0(2) no
C14 C15A C16A C17A . . 6.1(3) no
N2A C16A C17A C18A . . 179.5(2) no
C15A C16A C17A C18A . . -2.6(4) no
C16A C17A C18A C13 . . -4.0(4) no
C14 C13 C18A C17A . . 6.4(3) no
C12 C13 C18A C17A . . 176.57(19) no
C17A C16A N2A C21A . . 10.9(4) no
C15A C16A N2A C21A . . -167.0(2) no
C17A C16A N2A C19 . . -155.2(2) no
C15A C16A N2A C19 . . 27.0(3) no
C16A N2A C19 C20 . . -100.5(2) no
C21A N2A C19 C20 . . 92.9(2) no
C16A N2A C21A C22A . . -86.5(3) no
C19 N2A C21A C22A . . 79.8(3) no
O2 Rh1 N3 C23 2_666 . -36.5(4) no
O4 Rh1 N3 C23 2_666 . -126.9(4) no
O3 Rh1 N3 C23 . . 53.9(4) no
O1 Rh1 N3 C23 . . 143.6(4) no
C29 C24 C25 C26 . . 1.8(2) no
C23 C24 C25 C26 . . -175.74(14) no
C24 C25 C26 C27 . . -0.8(2) no
C25 C26 C27 C28 . . 0.0(3) no
C26 C27 C28 C29 . . -0.1(3) no
C27 C28 C29 C24 . . 1.1(2) no
C25 C24 C29 C28 . . -1.9(2) no
C23 C24 C29 C28 . . 175.59(14) no
C36 C31 C32 C33 . . 0.3(3) no
C30 C31 C32 C33 . . -177.67(17) no
C31 C32 C33 C34 . . -1.0(3) no
C32 C33 C34 C35 . . 0.6(3) no
C33 C34 C35 C36 . . 0.4(3) no
C34 C35 C36 C31 . . -1.1(3) no
C32 C31 C36 C35 . . 0.7(3) no
C30 C31 C36 C35 . . 178.76(18) no
C13 C14 C15B C16B . . 5.4(4) no
C14 C15B C16B N2B . . 177.2(3) no
C14 C15B C16B C17B . . -7.9(4) no
N2B C16B C17B C18B . . 176.4(3) no
C15B C16B C17B C18B . . 1.2(4) no
C16B C17B C18B C13 . . 7.8(5) no
C14 C13 C18B C17B . . -10.2(4) no
C12 C13 C18B C17B . . -176.6(2) no
C15B C16B N2B C21B . . 178.4(3) no
C17B C16B N2B C21B . . 3.7(5) no
C15B C16B N2B C19 . . -9.5(5) no
C17B C16B N2B C19 . . 175.9(2) no
C20 C19 N2B C16B . . -70.6(4) no
C20 C19 N2B C21B . . 101.9(3) no
C16B N2B C21B C22B . . 78.9(4) no
C19 N2B C21B C22B . . -93.4(4) no
