#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:43:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179259 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/79/4317923.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_4317923
loop_
_publ_author_name
'Cristina Tejel'
'Miguel A. Ciriano'
'Marta Bordonaba'
'José A. López'
'Fernando J. Lahoz'
'Luis A. Oro'
_publ_contact_author_address
;
 Departamento de Química Inorgánica - I.C.M.A.
 Facultad de Ciencias
 Universidad de Zaragoza - C.S.I.C.
 50009 Zaragoza, Spain
;
_publ_contact_author_email       lahoz@posta.unizar.es
_publ_contact_author_fax         '+34 976 761187'
_publ_contact_author_name        'Dr. Fernando J. Lahoz'
_publ_contact_author_phone       '+34 976 761147'
_publ_section_title
;
 Dinuclear Rhodium and Iridium Complexes with Mixed Amido/Methoxo and
 Amido/Hydroxo Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2348
_journal_page_last               2355
_journal_paper_doi               10.1021/ic0109952
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C26 H33 N O Rh2, C8 H13 O Rh, C4 H8 O'
_chemical_formula_sum            'C38 H54 N O3 Rh3'
_chemical_formula_weight         881.55
_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   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.480(2)
_cell_angle_beta                 90.307(2)
_cell_angle_gamma                109.288(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1587(11)
_cell_length_b                   11.4766(12)
_cell_length_c                   16.4380(17)
_cell_measurement_reflns_used    2303
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.35
_cell_volume                     1734.0(3)
_computing_cell_refinement       'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20410
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.7240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction. Bruker-AXS

 within SAINT+ package, v. 6.02 (1999).

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0546
_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)+(0.0352P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                4438
_reflns_number_total             7512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0109952_3.cif
_cod_data_source_block           compound7'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317923
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
Rh1 Rh 0.31735(5) 0.04799(5) 0.29699(3) 0.03022(15) Uani 1 1 d . . .
Rh2 Rh 0.60426(5) 0.21395(5) 0.32930(3) 0.02933(15) Uani 1 1 d . . .
O1 O 0.4402(4) 0.1861(4) 0.2429(2) 0.0306(10) Uani 1 1 d . . .
H1 H 0.4119 0.2587 0.2401 0.046 Uiso 1 1 d R . .
N N 0.5097(5) 0.0123(5) 0.2818(3) 0.0272(12) Uani 1 1 d . . .
H0 H 0.5088 0.0070 0.2153 0.041 Uiso 1 1 d R . .
C1 C 0.5510(6) -0.0824(6) 0.3001(4) 0.0270(14) Uani 1 1 d . . .
C2 C 0.5501(7) -0.0976(7) 0.3802(4) 0.0359(17) Uani 1 1 d . . .
H2 H 0.5192 -0.0421 0.4235 0.039(7) Uiso 1 1 calc R . .
C3 C 0.5926(7) -0.1908(7) 0.4006(5) 0.0420(19) Uani 1 1 d . . .
H3 H 0.5891 -0.1979 0.4569 0.039(7) Uiso 1 1 calc R . .
C4 C 0.6380(7) -0.2700(7) 0.3427(5) 0.0427(19) Uani 1 1 d . . .
H4 H 0.6674 -0.3325 0.3579 0.039(7) Uiso 1 1 calc R . .
C5 C 0.6428(7) -0.2615(6) 0.2576(5) 0.0393(18) Uani 1 1 d . . .
C6 C 0.5985(6) -0.1674(6) 0.2357(4) 0.0311(16) Uani 1 1 d . . .
C7 C 0.6057(7) -0.1601(7) 0.1520(4) 0.0425(19) Uani 1 1 d . . .
H7 H 0.5771 -0.0975 0.1362 0.039(7) Uiso 1 1 calc R . .
C8 C 0.6533(8) -0.2420(8) 0.0924(5) 0.061(2) Uani 1 1 d . . .
H8 H 0.6589 -0.2346 0.0362 0.039(7) Uiso 1 1 calc R . .
C9 C 0.6929(9) -0.3348(8) 0.1139(6) 0.069(3) Uani 1 1 d . . .
H9 H 0.7238 -0.3921 0.0721 0.039(7) Uiso 1 1 calc R . .
C10 C 0.6882(8) -0.3447(7) 0.1935(6) 0.057(2) Uani 1 1 d . . .
H10 H 0.7160 -0.4092 0.2070 0.039(7) Uiso 1 1 calc R . .
C11 C 0.1913(7) -0.1331(7) 0.3048(5) 0.0431(19) Uani 1 1 d D . .
H11 H 0.245(2) -0.185(2) 0.2882(9) 0.024(6) Uiso 1 1 d RD . .
C12 C 0.2299(8) -0.0491(7) 0.3874(5) 0.0435(19) Uani 1 1 d D . .
H12 H 0.310(3) -0.0521(7) 0.4182(13) 0.024(6) Uiso 1 1 d RD . .
C13 C 0.1297(8) 0.0039(7) 0.4372(5) 0.048(2) Uani 1 1 d . . .
H13A H 0.1493 0.0115 0.4979 0.057(6) Uiso 1 1 calc R . .
H13B H 0.0331 -0.0572 0.4179 0.057(6) Uiso 1 1 calc R . .
C14 C 0.1387(8) 0.1352(7) 0.4287(4) 0.047(2) Uani 1 1 d . . .
H14A H 0.0462 0.1457 0.4356 0.057(6) Uiso 1 1 calc R . .
H14B H 0.2073 0.2037 0.4741 0.057(6) Uiso 1 1 calc R . .
C15 C 0.1825(7) 0.1490(7) 0.3436(4) 0.0396(18) Uani 1 1 d D . .
H15 H 0.2109(14) 0.235(4) 0.3417(4) 0.024(6) Uiso 1 1 d RD . .
C16 C 0.1226(7) 0.0599(7) 0.2682(5) 0.046(2) Uani 1 1 d D . .
H16 H 0.1241(7) 0.0731(9) 0.217(2) 0.024(6) Uiso 1 1 d RD . .
C17 C -0.0011(7) -0.0651(7) 0.2573(5) 0.054(2) Uani 1 1 d . . .
H17A H -0.0614 -0.0528 0.3037 0.057(6) Uiso 1 1 calc R . .
H17B H -0.0581 -0.0865 0.2029 0.057(6) Uiso 1 1 calc R . .
C18 C 0.0488(8) -0.1754(8) 0.2585(5) 0.056(2) Uani 1 1 d . . .
H18A H -0.0192 -0.2340 0.2854 0.057(6) Uiso 1 1 calc R . .
H18B H 0.0503 -0.2247 0.1992 0.057(6) Uiso 1 1 calc R . .
C19 C 0.7190(8) 0.2295(7) 0.4399(4) 0.0421(19) Uani 1 1 d D . .
H19 H 0.6750(19) 0.150(3) 0.4524(7) 0.024(6) Uiso 1 1 d RD . .
C20 C 0.8003(7) 0.2183(7) 0.3738(5) 0.0423(19) Uani 1 1 d . . .
H20 H 0.7853(11) 0.127(5) 0.339(2) 0.024(6) Uiso 1 1 d R . .
C21 C 0.9184(8) 0.3286(7) 0.3579(5) 0.057(2) Uani 1 1 d . . .
H21A H 0.9977 0.3562 0.4022 0.057(6) Uiso 1 1 calc R . .
H21B H 0.9513 0.2982 0.3023 0.057(6) Uiso 1 1 calc R . .
C22 C 0.8756(8) 0.4427(7) 0.3584(5) 0.058(2) Uani 1 1 d . . .
H22A H 0.9268 0.4849 0.3171 0.057(6) Uiso 1 1 calc R . .
H22B H 0.9039 0.5057 0.4154 0.057(6) Uiso 1 1 calc R . .
C23 C 0.7174(7) 0.4074(6) 0.3364(5) 0.0399(18) Uani 1 1 d D . .
H23 H 0.6939(12) 0.4071(6) 0.282(2) 0.024(6) Uiso 1 1 d RD . .
C24 C 0.6227(8) 0.4036(6) 0.3941(4) 0.0410(18) Uani 1 1 d D . .
H24 H 0.544(3) 0.4169(8) 0.3795(8) 0.024(6) Uiso 1 1 d RD . .
C25 C 0.6547(9) 0.4322(7) 0.4872(5) 0.053(2) Uani 1 1 d . . .
H25A H 0.5658 0.4091 0.5135 0.057(6) Uiso 1 1 calc R . .
H25B H 0.7049 0.5258 0.5117 0.057(6) Uiso 1 1 calc R . .
C26 C 0.7446(8) 0.3582(7) 0.5085(4) 0.050(2) Uani 1 1 d . . .
H26A H 0.7227 0.3411 0.5637 0.057(6) Uiso 1 1 calc R . .
H26B H 0.8449 0.4120 0.5142 0.057(6) Uiso 1 1 calc R . .
Rh3 Rh 0.65314(6) 0.09937(6) 0.01644(4) 0.04569(19) Uani 1 1 d D . .
O2 O 0.5102(9) -0.0298(9) -0.0849(6) 0.030(3) Uani 0.50 1 d PD . 1
O3 O 0.4594(11) 0.0844(12) 0.0671(8) 0.078(5) Uani 0.50 1 d PD . 1
C27 C 0.8302(15) 0.0676(18) -0.0339(12) 0.065(7) Uiso 0.50 1 d PD . 1
C28 C 0.8035(17) 0.1670(15) -0.0610(10) 0.041(5) Uiso 0.50 1 d PD . 1
C29 C 0.877(2) 0.3151(17) -0.0287(12) 0.082(7) Uiso 0.50 1 d PD . 1
C30 C 0.8632(16) 0.3788(14) 0.0623(9) 0.043(4) Uiso 0.50 1 d PD . 1
C31 C 0.7560(17) 0.2816(10) 0.1014(8) 0.031(4) Uiso 0.50 1 d PD . 1
C32 C 0.7878(16) 0.1852(15) 0.1286(8) 0.043(5) Uiso 0.50 1 d PD . 1
C33 C 0.919(2) 0.159(2) 0.1215(12) 0.072(7) Uiso 0.50 1 d PD . 1
C34 C 0.948(2) 0.113(2) 0.0370(12) 0.095(8) Uiso 0.50 1 d PD . 1
C35 C 0.1590(11) -0.1091(17) 0.0402(8) 0.030(4) Uiso 0.50 1 d PD . 1
C36 C 0.2298(16) -0.1732(14) 0.0744(9) 0.039(5) Uiso 0.50 1 d PD . 1
C37 C 0.185(2) -0.3162(16) 0.0464(11) 0.065(6) Uiso 0.50 1 d PD . 1
C38 C 0.199(2) -0.3793(19) -0.0424(12) 0.087(7) Uiso 0.50 1 d PD . 1
C39 C 0.2822(19) -0.2900(11) -0.0918(10) 0.053(6) Uiso 0.50 1 d PD . 1
C40 C 0.2200(17) -0.2210(17) -0.1273(9) 0.051(6) Uiso 0.50 1 d PD . 1
C41 C 0.071(2) -0.213(2) -0.1129(13) 0.098(9) Uiso 0.50 1 d PD . 1
C42 C 0.0235(15) -0.1694(16) -0.0228(9) 0.043(4) Uiso 0.50 1 d PD . 1
O4A O 0.385(2) 0.405(2) 0.2302(5) 0.047(4) Uani 0.63(5) 1 d PD A 1
O4B O 0.311(5) 0.353(3) 0.2204(11) 0.057(9) Uani 0.37(5) 1 d PD A 2
C43 C 0.2906(10) 0.4653(8) 0.2727(5) 0.063(2) Uani 1 1 d D . .
C44 C 0.2569(10) 0.5348(8) 0.2164(6) 0.070(3) Uani 1 1 d . A .
C45 C 0.3051(9) 0.4810(8) 0.1295(5) 0.064(3) Uani 1 1 d . . .
C46 C 0.3529(10) 0.3739(8) 0.1406(5) 0.065(3) Uani 1 1 d D A .
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'
Rh Rh -1.1178 0.9187 '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'
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 Rh1 C16 98.3(2) . . ?
O1 Rh1 C11 158.4(2) . . ?
C16 Rh1 C11 81.8(3) . . ?
O1 Rh1 C15 95.0(2) . . ?
C11 Rh1 C15 98.1(3) . . ?
O1 Rh1 C12 161.8(2) . . ?
C16 Rh1 C12 89.6(3) . . ?
C15 Rh1 C12 81.2(3) . . ?
O1 Rh1 N 74.55(18) . . ?
C16 Rh1 N 160.9(3) . . ?
C11 Rh1 N 98.3(2) . . ?
C15 Rh1 N 157.7(2) . . ?
C12 Rh1 N 102.6(2) . . ?
C16 Rh1 Rh2 137.6(2) . . ?
C11 Rh1 Rh2 140.1(2) . . ?
C15 Rh1 Rh2 111.5(2) . . ?
C12 Rh1 Rh2 118.7(2) . . ?
O1 Rh2 C19 162.2(2) . . ?
O1 Rh2 C24 95.0(2) . . ?
C19 Rh2 C24 82.4(3) . . ?
O1 Rh2 C20 158.3(2) . . ?
C24 Rh2 C20 98.2(3) . . ?
O1 Rh2 C23 97.7(2) . . ?
C19 Rh2 C23 90.9(3) . . ?
C20 Rh2 C23 82.6(3) . . ?
O1 Rh2 N 75.15(18) . . ?
C19 Rh2 N 100.9(2) . . ?
C24 Rh2 N 157.9(2) . . ?
C20 Rh2 N 97.6(2) . . ?
C23 Rh2 N 161.4(2) . . ?
C19 Rh2 Rh1 118.1(2) . . ?
C24 Rh2 Rh1 111.3(2) . . ?
C20 Rh2 Rh1 139.9(2) . . ?
C23 Rh2 Rh1 136.9(2) . . ?
Rh2 O1 Rh1 87.26(15) . . ?
C1 N Rh2 128.4(4) . . ?
C1 N Rh1 130.2(4) . . ?
Rh2 N Rh1 84.91(18) . . ?
C2 C1 N 121.6(6) . . ?
C2 C1 C6 117.6(6) . . ?
N C1 C6 120.9(5) . . ?
C1 C2 C3 122.8(7) . . ?
C4 C3 C2 121.1(7) . . ?
C3 C4 C5 120.2(7) . . ?
C10 C5 C6 118.3(7) . . ?
C10 C5 C4 122.3(7) . . ?
C6 C5 C4 119.3(6) . . ?
C7 C6 C5 118.2(6) . . ?
C7 C6 C1 122.7(6) . . ?
C5 C6 C1 119.1(6) . . ?
C8 C7 C6 121.0(8) . . ?
C7 C8 C9 120.2(8) . . ?
C10 C9 C8 120.6(8) . . ?
C9 C10 C5 121.6(8) . . ?
C12 C11 C18 123.6(7) . . ?
C12 C11 Rh1 71.6(4) . . ?
C18 C11 Rh1 111.7(5) . . ?
C11 C12 C13 122.3(7) . . ?
C11 C12 Rh1 69.4(4) . . ?
C13 C12 Rh1 113.5(5) . . ?
C12 C13 C14 113.0(6) . . ?
C15 C14 C13 111.0(6) . . ?
C16 C15 C14 124.2(7) . . ?
C16 C15 Rh1 70.7(4) . . ?
C14 C15 Rh1 112.6(5) . . ?
C15 C16 C17 125.4(7) . . ?
C15 C16 Rh1 71.3(4) . . ?
C17 C16 Rh1 114.3(5) . . ?
C18 C17 C16 111.2(6) . . ?
C11 C18 C17 113.7(6) . . ?
C20 C19 C26 122.2(7) . . ?
C20 C19 Rh2 71.3(4) . . ?
C26 C19 Rh2 112.9(5) . . ?
C19 C20 C21 124.8(7) . . ?
C19 C20 Rh2 70.5(4) . . ?
C21 C20 Rh2 111.5(5) . . ?
C22 C21 C20 112.9(6) . . ?
C21 C22 C23 113.6(6) . . ?
C24 C23 C22 124.4(7) . . ?
C24 C23 Rh2 70.8(4) . . ?
C22 C23 Rh2 112.3(5) . . ?
C23 C24 C25 125.7(7) . . ?
C23 C24 Rh2 71.6(4) . . ?
C25 C24 Rh2 112.0(5) . . ?
C24 C25 C26 112.0(6) . . ?
C25 C26 C19 112.0(6) . . ?
O2 Rh3 O2 81.9(4) 2_655 . ?
O2 Rh3 C28 174.8(6) 2_655 . ?
O2 Rh3 C28 93.8(6) . . ?
O2 Rh3 C27 142.8(6) 2_655 . ?
O2 Rh3 C27 96.2(6) . . ?
O2 Rh3 C39 96.1(6) 2_655 2_655 ?
O2 Rh3 C39 142.0(6) . 2_655 ?
C28 Rh3 C39 85.6(7) . 2_655 ?
C27 Rh3 C39 107.0(7) . 2_655 ?
O2 Rh3 C32 89.7(5) 2_655 . ?
O2 Rh3 C32 164.7(5) . . ?
C28 Rh3 C32 95.2(7) . . ?
C27 Rh3 C32 82.9(7) . . ?
C39 Rh3 C32 51.4(6) 2_655 . ?
O2 Rh3 C40 91.6(6) 2_655 2_655 ?
O2 Rh3 C40 173.4(6) . 2_655 ?
C28 Rh3 C40 92.8(7) . 2_655 ?
C27 Rh3 C40 88.7(7) . 2_655 ?
O2 Rh3 C36 162.9(5) 2_655 2_655 ?
O2 Rh3 C36 86.3(5) . 2_655 ?
C27 Rh3 C36 50.7(6) . 2_655 ?
C39 Rh3 C36 85.6(6) 2_655 2_655 ?
C32 Rh3 C36 104.4(7) . 2_655 ?
C40 Rh3 C36 100.2(7) 2_655 2_655 ?
O2 Rh3 C31 99.8(5) 2_655 . ?
O2 Rh3 C31 154.4(5) . . ?
C28 Rh3 C31 82.9(6) . . ?
C27 Rh3 C31 97.4(7) . . ?
C36 Rh3 C31 85.7(6) 2_655 . ?
O2 Rh3 C35 156.1(5) 2_655 2_655 ?
O2 Rh3 C35 99.3(5) . 2_655 ?
C39 Rh3 C35 97.3(7) 2_655 2_655 ?
C32 Rh3 C35 83.4(6) . 2_655 ?
C40 Rh3 C35 86.5(6) 2_655 2_655 ?
C31 Rh3 C35 89.5(6) . 2_655 ?
O2 Rh3 O3 77.9(4) . . ?
C28 Rh3 O3 151.4(7) . . ?
C27 Rh3 O3 166.1(6) . . ?
C39 Rh3 O3 84.7(6) 2_655 . ?
C32 Rh3 O3 99.5(6) . . ?
C40 Rh3 O3 96.4(6) 2_655 . ?
C36 Rh3 O3 139.9(6) 2_655 . ?
C31 Rh3 O3 92.9(5) . . ?
C35 Rh3 O3 177.1(5) 2_655 . ?
O2 Rh3 O3 77.9(4) 2_655 2_655 ?
C28 Rh3 O3 99.2(6) . 2_655 ?
C27 Rh3 O3 85.2(6) . 2_655 ?
C39 Rh3 O3 165.3(6) 2_655 2_655 ?
C32 Rh3 O3 140.8(6) . 2_655 ?
C40 Rh3 O3 152.9(7) 2_655 2_655 ?
C36 Rh3 O3 96.2(5) 2_655 2_655 ?
C31 Rh3 O3 177.4(5) . 2_655 ?
C35 Rh3 O3 93.1(5) 2_655 2_655 ?
O3 Rh3 O3 84.5(5) . 2_655 ?
O3 O2 Rh3 80.5(10) 2_655 2_655 ?
O3 O2 Rh3 80.3(10) 2_655 . ?
Rh3 O2 Rh3 98.1(4) 2_655 . ?
O2 O3 Rh3 74.9(10) 2_655 . ?
O2 O3 Rh3 75.1(10) 2_655 2_655 ?
Rh3 O3 Rh3 95.5(5) . 2_655 ?
C35 C27 C34 96(4) 2_655 . ?
C28 C27 C34 115.8(18) . . ?
C35 C27 C42 71(3) 2_655 2_655 ?
C28 C27 C42 92.0(14) . 2_655 ?
C28 C27 Rh3 69.7(6) . . ?
C34 C27 Rh3 109.5(12) . . ?
C42 C27 Rh3 112.5(10) 2_655 . ?
C36 C27 Rh3 65.0(6) 2_655 . ?
C36 C28 C35 151(4) 2_655 2_655 ?
C36 C28 C27 140(4) 2_655 . ?
C36 C28 C29 89(4) 2_655 . ?
C35 C28 C29 120(2) 2_655 . ?
C27 C28 C29 129.6(18) . . ?
C36 C28 C37 64(3) 2_655 2_655 ?
C35 C28 C37 144(2) 2_655 2_655 ?
C27 C28 C37 151.8(17) . 2_655 ?
C36 C28 Rh3 86(2) 2_655 . ?
C35 C28 Rh3 78.1(9) 2_655 . ?
C27 C28 Rh3 70.1(6) . . ?
C29 C28 Rh3 112.0(11) . . ?
C37 C28 Rh3 104.4(10) 2_655 . ?
C37 C29 C30 97(3) 2_655 . ?
C37 C29 C28 84(2) 2_655 . ?
C30 C29 C28 116.4(15) . . ?
C37 C29 C38 70(2) 2_655 2_655 ?
C28 C29 C38 112.0(15) . 2_655 ?
C37 C29 C36 68(2) 2_655 2_655 ?
C30 C29 C36 118.9(14) . 2_655 ?
C38 C29 C36 106.9(15) 2_655 2_655 ?
C38 C30 C29 81(2) 2_655 . ?
C38 C30 C31 83(2) 2_655 . ?
C29 C30 C31 110.9(13) . . ?
C38 C30 C39 66(2) 2_655 2_655 ?
C29 C30 C39 109.2(12) . 2_655 ?
C38 C30 C37 57(2) 2_655 2_655 ?
C31 C30 C37 104.3(11) . 2_655 ?
C39 C30 C37 96.7(11) 2_655 2_655 ?
C39 C31 C40 142(4) 2_655 2_655 ?
C39 C31 C32 140(3) 2_655 . ?
C39 C31 C30 93(3) 2_655 . ?
C40 C31 C30 124(2) 2_655 . ?
C32 C31 C30 123.2(15) . . ?
C39 C31 C38 68(3) 2_655 2_655 ?
C40 C31 C38 148(2) 2_655 2_655 ?
C32 C31 C38 145.1(15) . 2_655 ?
C39 C31 Rh3 82(2) 2_655 . ?
C40 C31 Rh3 75.7(9) 2_655 . ?
C32 C31 Rh3 69.7(6) . . ?
C30 C31 Rh3 114.9(9) . . ?
C38 C31 Rh3 105.1(9) 2_655 . ?
C40 C32 C41 102(4) 2_655 2_655 ?
C41 C32 C31 100.7(16) 2_655 . ?
C40 C32 C33 128(4) 2_655 . ?
C31 C32 C33 126.1(16) . . ?
C41 C32 C39 109.3(16) 2_655 2_655 ?
C33 C32 C39 134.3(16) . 2_655 ?
C40 C32 Rh3 84(2) 2_655 . ?
C41 C32 Rh3 111.8(12) 2_655 . ?
C31 C32 Rh3 70.5(6) . . ?
C33 C32 Rh3 112.8(12) . . ?
C39 C32 Rh3 64.3(5) 2_655 . ?
C41 C33 C34 86(3) 2_655 . ?
C41 C33 C32 73(3) 2_655 . ?
C34 C33 C32 114.8(17) . . ?
C41 C33 C42 63(3) 2_655 2_655 ?
C32 C33 C42 109.1(14) . 2_655 ?
C41 C33 C40 61(2) 2_655 2_655 ?
C34 C33 C40 113.1(15) . 2_655 ?
C42 C33 C40 103.0(12) 2_655 2_655 ?
C42 C34 C33 105(3) 2_655 . ?
C42 C34 C41 80(2) 2_655 2_655 ?
C42 C34 C27 86(2) 2_655 . ?
C33 C34 C27 117.9(18) . . ?
C41 C34 C27 111.9(17) 2_655 . ?
C42 C34 C35 70(2) 2_655 2_655 ?
C33 C34 C35 117.2(16) . 2_655 ?
C41 C34 C35 104.0(15) 2_655 2_655 ?
C27 C35 C28 146(3) 2_655 2_655 ?
C27 C35 C36 138(3) 2_655 . ?
C27 C35 C42 91(3) 2_655 . ?
C28 C35 C42 119(2) 2_655 . ?
C36 C35 C42 127.7(16) . . ?
C27 C35 C34 66(3) 2_655 2_655 ?
C28 C35 C34 141(2) 2_655 2_655 ?
C36 C35 C34 148.2(16) . 2_655 ?
C27 C35 Rh3 80(2) 2_655 2_655 ?
C28 C35 Rh3 74.4(9) 2_655 2_655 ?
C36 C35 Rh3 70.0(6) . 2_655 ?
C42 C35 Rh3 115.0(9) . 2_655 ?
C34 C35 Rh3 103.2(10) 2_655 2_655 ?
C28 C36 C37 101(4) 2_655 . ?
C35 C36 C37 120.7(16) . . ?
C28 C36 C29 75(3) 2_655 2_655 ?
C35 C36 C29 95.7(14) . 2_655 ?
C37 C36 C27 129.7(15) . 2_655 ?
C29 C36 C27 105.4(14) 2_655 2_655 ?
C28 C36 Rh3 82(2) 2_655 2_655 ?
C35 C36 Rh3 71.3(6) . 2_655 ?
C37 C36 Rh3 109.2(11) . 2_655 ?
C29 C36 Rh3 109.0(10) 2_655 2_655 ?
C27 C36 Rh3 64.3(6) 2_655 2_655 ?
C29 C37 C38 84(3) 2_655 . ?
C29 C37 C36 86(3) 2_655 . ?
C38 C37 C36 118.0(15) . . ?
C29 C37 C28 71(2) 2_655 2_655 ?
C36 C37 C30 112.1(13) . 2_655 ?
C28 C37 C30 101.2(12) 2_655 2_655 ?
C30 C38 C37 99(3) 2_655 . ?
C30 C38 C39 88(2) 2_655 . ?
C37 C38 C39 115.6(16) . . ?
C31 C39 C38 96(4) 2_655 . ?
C40 C39 C38 120.7(18) . . ?
C31 C39 C30 70(3) 2_655 2_655 ?
C40 C39 C30 96.1(15) . 2_655 ?
C38 C39 C32 122.1(15) . 2_655 ?
C30 C39 C32 98.5(12) 2_655 2_655 ?
C31 C39 Rh3 85(2) 2_655 2_655 ?
C40 C39 Rh3 70.6(7) . 2_655 ?
C38 C39 Rh3 110.2(12) . 2_655 ?
C30 C39 Rh3 111.2(10) 2_655 2_655 ?
C32 C39 Rh3 64.4(5) 2_655 2_655 ?
C32 C40 C31 158(4) 2_655 2_655 ?
C32 C40 C39 154(3) 2_655 . ?
C31 C40 C41 115(2) 2_655 . ?
C39 C40 C41 126(2) . . ?
C31 C40 C33 135(2) 2_655 2_655 ?
C39 C40 C33 144.2(18) . 2_655 ?
C32 C40 Rh3 84(2) 2_655 2_655 ?
C31 C40 Rh3 76.7(9) 2_655 2_655 ?
C39 C40 Rh3 70.4(7) . 2_655 ?
C41 C40 Rh3 105.1(12) . 2_655 ?
C33 C40 Rh3 100.5(9) 2_655 2_655 ?
C33 C41 C32 81(3) 2_655 2_655 ?
C33 C41 C34 69(3) 2_655 2_655 ?
C32 C41 C34 112.0(18) 2_655 2_655 ?
C33 C41 C42 96(3) 2_655 . ?
C32 C41 C42 123.3(17) 2_655 . ?
C42 C41 C40 123.1(17) . . ?
C34 C42 C35 85(2) 2_655 . ?
C35 C42 C41 106.2(13) . . ?
C34 C42 C27 68(2) 2_655 2_655 ?
C41 C42 C27 103.3(13) . 2_655 ?
C34 C42 C33 52(2) 2_655 2_655 ?
C35 C42 C33 105.0(11) . 2_655 ?
C27 C42 C33 96.0(11) 2_655 2_655 ?
C46 O4A C43 108.7(8) . . ?
C43 O4B C46 109.2(12) . . ?
O4B C43 C44 107.8(10) . . ?
O4A C43 C44 106.0(8) . . ?
C43 C44 C45 105.6(7) . . ?
C46 C45 C44 104.8(6) . . ?
O4A C46 C45 104.2(8) . . ?
O4B C46 C45 106.9(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
Rh1 O1 2.078(4) . ?
Rh1 C16 2.089(7) . ?
Rh1 C11 2.089(6) . ?
Rh1 C15 2.096(7) . ?
Rh1 C12 2.117(6) . ?
Rh1 N 2.128(5) . ?
Rh1 Rh2 2.8602(8) . ?
Rh2 O1 2.068(4) . ?
Rh2 C19 2.088(6) . ?
Rh2 C24 2.097(7) . ?
Rh2 C20 2.098(7) . ?
Rh2 C23 2.107(7) . ?
Rh2 N 2.109(5) . ?
N C1 1.387(7) . ?
C1 C2 1.372(8) . ?
C1 C6 1.440(8) . ?
C2 C3 1.393(9) . ?
C3 C4 1.329(9) . ?
C4 C5 1.428(9) . ?
C5 C10 1.412(9) . ?
C5 C6 1.423(9) . ?
C6 C7 1.401(9) . ?
C7 C8 1.375(9) . ?
C8 C9 1.380(11) . ?
C9 C10 1.343(11) . ?
C11 C12 1.404(9) . ?
C11 C18 1.496(10) . ?
C12 C13 1.494(9) . ?
C13 C14 1.523(9) . ?
C14 C15 1.502(9) . ?
C15 C16 1.363(9) . ?
C16 C17 1.529(9) . ?
C17 C18 1.516(10) . ?
C19 C20 1.372(9) . ?
C19 C26 1.542(9) . ?
C20 C21 1.512(9) . ?
C21 C22 1.508(10) . ?
C22 C23 1.537(9) . ?
C23 C24 1.353(9) . ?
C24 C25 1.488(9) . ?
C25 C26 1.532(10) . ?
Rh3 O2 2.069(9) 2_655 ?
Rh3 O2 2.077(9) . ?
Rh3 C28 2.078(11) . ?
Rh3 C27 2.084(12) . ?
Rh3 C39 2.085(11) 2_655 ?
Rh3 C32 2.087(11) . ?
Rh3 C40 2.088(11) 2_655 ?
Rh3 C36 2.095(11) 2_655 ?
Rh3 C31 2.097(10) . ?
Rh3 C35 2.111(10) 2_655 ?
Rh3 O3 2.113(10) . ?
Rh3 O3 2.118(10) 2_655 ?
O2 O3 0.894(15) 2_655 ?
O2 Rh3 2.069(9) 2_655 ?
O3 O2 0.894(15) 2_655 ?
O3 Rh3 2.118(10) 2_655 ?
C27 C28 1.430(16) . ?
C27 C34 1.521(16) . ?
C28 C29 1.551(16) . ?
C29 C30 1.510(15) . ?
C30 C31 1.559(14) . ?
C31 C32 1.424(16) . ?
C32 C33 1.454(16) . ?
C33 C34 1.421(16) . ?
C35 C42 1.555(14) . ?
C36 C37 1.489(15) . ?
C37 C38 1.479(16) . ?
C38 C39 1.516(16) . ?
C39 C40 1.394(16) . ?
C40 C41 1.565(16) . ?
C41 C42 1.564(16) . ?
O4A C46 1.429(10) . ?
O4A C43 1.446(10) . ?
O4B C43 1.427(13) . ?
O4B C46 1.439(14) . ?
C43 C44 1.477(11) . ?
C44 C45 1.548(11) . ?
C45 C46 1.514(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O4A 0.98 1.83 2.803(14) 171.4 .
O1 H1 O4B 0.98 1.80 2.75(2) 162.5 .
N H0 O2 1.08 2.24 3.305(10) 168.1 2_655
