#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/52/4075265.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_4075265
loop_
_publ_author_name
'Poyatos, Macarena'
'Maisse-François, Aline'
'Bellemin-Laponnaz, Stéphane'
'Gade, Lutz H.'
_publ_section_title
;
 Coordination Chemistry of a Modular N,C-Chelating Oxazole-Carbene Ligand
 and Its Applications in Hydrosilylation Catalysis§
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2634
_journal_paper_doi               10.1021/om060166u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety
'3(C20 H17 N3 O2 Cl Rh), 0.25(C Cl2), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C60.75 H52 Cl4.5 N9 O6 Rh3'
_chemical_formula_weight         1472.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.26(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.8600(10)
_cell_length_b                   9.5200(10)
_cell_length_c                   31.005(2)
_cell_measurement_reflns_used    58216
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     6370(2)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            33333
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.124
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         18628
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0554
_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)+(0.1277P)²+9.4383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                12540
_reflns_number_total             18628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060166usi20060221_064320.cif
_cod_data_source_block           crystal
_cod_original_cell_volume        6370.0(21)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C60.75 H52 Cl4.50 N9 O6 Rh3'
_cod_database_code               4075265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Rh1 Rh 0.084531(15) 0.75552(3) 0.128046(11) 0.02625(9) Uani 1 1 d .
Rh2 Rh 0.234221(15) 0.25115(3) 0.071243(11) 0.02624(9) Uani 1 1 d .
Rh3 Rh 0.562824(15) 0.08856(3) 0.147857(11) 0.02954(9) Uani 1 1 d .
Cl1 Cl 0.08110(5) 0.97874(10) 0.09348(4) 0.0360(2) Uani 1 1 d .
Cl2 Cl 0.25070(6) 0.47265(11) 0.10854(4) 0.0401(2) Uani 1 1 d .
Cl3 Cl 0.65740(5) 0.00089(13) 0.14382(4) 0.0435(3) Uani 1 1 d .
O1 O 0.08980(13) 0.4330(3) 0.03979(9) 0.0278(6) Uani 1 1 d .
O2 O 0.0907(2) 0.8920(4) 0.21507(13) 0.0680(12) Uani 1 1 d .
O3 O 0.23995(14) -0.0814(3) 0.15919(9) 0.0307(6) Uani 1 1 d .
O4 O 0.2201(2) 0.3897(4) -0.01713(12) 0.0579(10) Uani 1 1 d .
O5 O 0.54127(17) 0.5153(3) 0.12202(12) 0.0445(8) Uani 1 1 d .
O6 O 0.52363(19) -0.1986(4) 0.16279(15) 0.0585(10) Uani 1 1 d .
N1 N 0.07702(15) 0.6464(4) 0.06709(11) 0.0275(7) Uani 1 1 d .
N2 N 0.10064(16) 0.4618(3) 0.11790(11) 0.0267(7) Uani 1 1 d .
N3 N 0.10538(16) 0.4839(4) 0.18765(11) 0.0302(7) Uani 1 1 d .
N4 N 0.24648(15) 0.1360(4) 0.13277(11) 0.0276(7) Uani 1 1 d .
N5 N 0.22377(15) -0.0456(3) 0.08081(11) 0.0274(7) Uani 1 1 d .
N6 N 0.20306(16) -0.0142(3) 0.00850(11) 0.0294(7) Uani 1 1 d .
N7 N 0.58142(17) 0.2972(4) 0.13185(12) 0.0357(8) Uani 1 1 d .
N8 N 0.48684(17) 0.3298(4) 0.14159(13) 0.0358(8) Uani 1 1 d .
N9 N 0.43456(16) 0.1626(4) 0.15719(12) 0.0333(8) Uani 1 1 d .
C1 C 0.09669(19) 0.5614(4) 0.14996(13) 0.0273(8) Uani 1 1 d .
C2 C 0.1116(2) 0.3267(4) 0.13635(14) 0.0328(9) Uani 1 1 d .
H2 H 0.1158 0.2424 0.1212 0.039 Uiso 1 1 calc .
C3 C 0.1149(2) 0.3421(4) 0.17991(15) 0.0349(9) Uani 1 1 d .
H3 H 0.1225 0.2691 0.2020 0.042 Uiso 1 1 calc .
C4 C 0.08981(18) 0.5140(4) 0.07502(13) 0.0273(8) Uani 1 1 d .
C5 C 0.07413(19) 0.5287(4) 0.00324(14) 0.0286(8) Uani 1 1 d .
C6 C 0.06455(18) 0.6592(4) 0.01993(13) 0.0273(8) Uani 1 1 d .
C7 C 0.0436(2) 0.7704(4) -0.00977(15) 0.0304(8) Uani 1 1 d .
H7 H 0.0355 0.8598 0.0006 0.036 Uiso 1 1 calc .
C8 C 0.0347(2) 0.7446(4) -0.05620(16) 0.0343(9) Uani 1 1 d .
H8 H 0.0206 0.8188 -0.0776 0.041 Uiso 1 1 calc .
C9 C 0.0460(2) 0.6139(5) -0.07151(15) 0.0363(9) Uani 1 1 d .
H9 H 0.0402 0.6010 -0.1030 0.044 Uiso 1 1 calc .
C10 C 0.0656(2) 0.5011(5) -0.04166(15) 0.0351(9) Uani 1 1 d .
H10 H 0.0727 0.4105 -0.0519 0.042 Uiso 1 1 calc .
C11 C 0.1085(2) 0.5412(5) 0.23123(14) 0.0326(9) Uani 1 1 d .
C12 C 0.1655(2) 0.5942(5) 0.25955(15) 0.0369(9) Uani 1 1 d .
C13 C 0.2208(2) 0.5943(6) 0.24368(19) 0.0477(12) Uani 1 1 d .
H13A H 0.2153 0.6662 0.2201 0.072 Uiso 1 1 calc .
H13B H 0.2249 0.5019 0.2311 0.072 Uiso 1 1 calc .
H13C H 0.2582 0.6149 0.2696 0.072 Uiso 1 1 calc .
C14 C 0.1675(3) 0.6490(6) 0.30094(16) 0.0493(12) Uani 1 1 d .
H14 H 0.2054 0.6861 0.3207 0.059 Uiso 1 1 calc .
C15 C 0.1155(3) 0.6517(6) 0.31475(17) 0.0556(15) Uani 1 1 d .
C16 C 0.1215(4) 0.7137(8) 0.3615(2) 0.085(3) Uani 1 1 d .
H16A H 0.0805 0.7184 0.3650 0.127 Uiso 1 1 calc .
H16B H 0.1391 0.8085 0.3639 0.127 Uiso 1 1 calc .
H16C H 0.1487 0.6541 0.3856 0.127 Uiso 1 1 calc .
C17 C 0.0609(3) 0.5977(6) 0.28646(18) 0.0543(15) Uani 1 1 d .
H17 H 0.0255 0.5989 0.2961 0.065 Uiso 1 1 calc .
C18 C 0.0555(2) 0.5406(5) 0.24373(17) 0.0412(10) Uani 1 1 d .
C19 C -0.0049(3) 0.4825(7) 0.2119(2) 0.0580(14) Uani 1 1 d .
H19A H -0.0365 0.4862 0.2269 0.087 Uiso 1 1 calc .
H19B H 0.0011 0.3848 0.2043 0.087 Uiso 1 1 calc .
H19C H -0.0185 0.5387 0.1838 0.087 Uiso 1 1 calc .
C20 C 0.0885(2) 0.8354(5) 0.18192(15) 0.0418(11) Uani 1 1 d .
C21 C 0.21925(18) 0.0593(4) 0.04799(13) 0.0271(8) Uani 1 1 d .
C22 C 0.21183(19) -0.1780(4) 0.06152(14) 0.0314(8) Uani 1 1 d .
H22 H 0.2125 -0.2645 0.0769 0.038 Uiso 1 1 calc .
C23 C 0.1990(2) -0.1585(4) 0.01621(14) 0.0320(8) Uani 1 1 d .
H23 H 0.1890 -0.2299 -0.0065 0.038 Uiso 1 1 calc .
C24 C 0.23640(17) 0.0031(4) 0.12388(13) 0.0261(8) Uani 1 1 d .
C25 C 0.2554(2) 0.0120(5) 0.19660(14) 0.0321(9) Uani 1 1 d .
C26 C 0.26009(18) 0.1457(5) 0.18049(13) 0.0300(8) Uani 1 1 d .
C27 C 0.2769(2) 0.2576(5) 0.21048(16) 0.0368(10) Uani 1 1 d .
H27 H 0.2809 0.3500 0.2003 0.044 Uiso 1 1 calc .
C28 C 0.2877(3) 0.2277(6) 0.25641(17) 0.0456(12) Uani 1 1 d .
H28 H 0.2994 0.3020 0.2780 0.055 Uiso 1 1 calc .
C29 C 0.2821(3) 0.0926(6) 0.27167(17) 0.0544(14) Uani 1 1 d .
H29 H 0.2902 0.0768 0.3034 0.065 Uiso 1 1 calc .
C30 C 0.2647(3) -0.0198(6) 0.24140(16) 0.0461(11) Uani 1 1 d .
H30 H 0.2596 -0.1122 0.2512 0.055 Uiso 1 1 calc .
C31 C 0.18811(19) 0.0478(4) -0.03582(13) 0.0296(8) Uani 1 1 d .
C32 C 0.1301(2) 0.1123(4) -0.05489(14) 0.0317(9) Uani 1 1 d .
C33 C 0.0853(2) 0.1218(5) -0.02858(16) 0.0372(10) Uani 1 1 d .
H33A H 0.0975 0.1991 -0.0065 0.056 Uiso 1 1 calc .
H33B H 0.0857 0.0334 -0.0123 0.056 Uiso 1 1 calc .
H33C H 0.0434 0.1392 -0.0498 0.056 Uiso 1 1 calc .
C34 C 0.1156(2) 0.1699(5) -0.09828(15) 0.0359(9) Uani 1 1 d .
H34 H 0.0763 0.2131 -0.1119 0.043 Uiso 1 1 calc .
C35 C 0.1577(2) 0.1654(5) -0.12229(14) 0.0376(10) Uani 1 1 d .
C36 C 0.1429(3) 0.2315(6) -0.16840(19) 0.0555(14) Uani 1 1 d .
H36A H 0.1483 0.3335 -0.1650 0.083 Uiso 1 1 calc .
H36B H 0.0999 0.2103 -0.1867 0.083 Uiso 1 1 calc .
H36C H 0.1708 0.1941 -0.1838 0.083 Uiso 1 1 calc .
C37 C 0.2141(2) 0.1000(5) -0.10301(14) 0.0364(9) Uani 1 1 d .
H37 H 0.2421 0.0947 -0.1198 0.044 Uiso 1 1 calc .
C38 C 0.23107(19) 0.0410(5) -0.05904(14) 0.0326(9) Uani 1 1 d .
C39 C 0.2932(2) -0.0268(6) -0.03787(16) 0.0481(12) Uani 1 1 d .
H39A H 0.3167 0.0247 -0.0102 0.072 Uiso 1 1 calc .
H39B H 0.3160 -0.0251 -0.0597 0.072 Uiso 1 1 calc .
H39C H 0.2876 -0.1243 -0.0299 0.072 Uiso 1 1 calc .
C40 C 0.2251(2) 0.3319(5) 0.01626(15) 0.0371(9) Uani 1 1 d .
C41 C 0.4885(2) 0.1859(4) 0.15017(14) 0.0321(8) Uani 1 1 d .
C42 C 0.4321(2) 0.3902(5) 0.14330(18) 0.0452(11) Uani 1 1 d .
H42 H 0.4203 0.4861 0.1385 0.054 Uiso 1 1 calc .
C43 C 0.3996(2) 0.2856(6) 0.15309(17) 0.0425(11) Uani 1 1 d .
H43 H 0.3600 0.2933 0.1566 0.051 Uiso 1 1 calc .
C44 C 0.5372(2) 0.3804(5) 0.13207(16) 0.0387(10) Uani 1 1 d .
C45 C 0.5985(3) 0.5192(5) 0.11383(16) 0.0445(11) Uani 1 1 d .
C46 C 0.6230(2) 0.3849(5) 0.11983(14) 0.0385(10) Uani 1 1 d .
C47 C 0.6797(2) 0.3582(6) 0.11334(17) 0.0473(12) Uani 1 1 d .
H47 H 0.6975 0.2670 0.1173 0.057 Uiso 1 1 calc .
C48 C 0.7084(3) 0.4721(7) 0.1009(2) 0.0591(15) Uani 1 1 d .
H48 H 0.7467 0.4576 0.0957 0.071 Uiso 1 1 calc .
C49 C 0.6837(3) 0.6045(7) 0.0957(2) 0.0679(19) Uani 1 1 d .
H49 H 0.7058 0.6788 0.0876 0.081 Uiso 1 1 calc .
C50 C 0.6265(3) 0.6347(6) 0.10199(18) 0.0552(14) Uani 1 1 d .
H50 H 0.6089 0.7262 0.0984 0.066 Uiso 1 1 calc .
C51 C 0.41558(19) 0.0299(5) 0.17046(14) 0.0328(9) Uani 1 1 d .
C52 C 0.42654(19) 0.0038(5) 0.21693(15) 0.0356(9) Uani 1 1 d .
C53 C 0.4565(3) 0.1127(6) 0.25264(17) 0.0516(13) Uani 1 1 d .
H53A H 0.4873 0.1652 0.2435 0.077 Uiso 1 1 calc .
H53B H 0.4768 0.0663 0.2820 0.077 Uiso 1 1 calc .
H53C H 0.4248 0.1776 0.2557 0.077 Uiso 1 1 calc .
C54 C 0.4093(2) -0.1260(5) 0.22915(14) 0.0370(10) Uani 1 1 d .
H54 H 0.4173 -0.1456 0.2606 0.044 Uiso 1 1 calc .
C55 C 0.3810(2) -0.2279(5) 0.19729(16) 0.0380(10) Uani 1 1 d .
C56 C 0.3616(2) -0.3665(6) 0.21206(17) 0.0478(12) Uani 1 1 d .
H56A H 0.3904 -0.4402 0.2100 0.072 Uiso 1 1 calc .
H56B H 0.3196 -0.3901 0.1921 0.072 Uiso 1 1 calc .
H56C H 0.3620 -0.3590 0.2437 0.072 Uiso 1 1 calc .
C57 C 0.37057(19) -0.1980(5) 0.15138(14) 0.0350(9) Uani 1 1 d .
H57 H 0.3513 -0.2669 0.1291 0.042 Uiso 1 1 calc .
C58 C 0.38755(19) -0.0698(5) 0.13720(15) 0.0356(9) Uani 1 1 d .
C59 C 0.3767(2) -0.0401(6) 0.08769(16) 0.0449(11) Uani 1 1 d .
H59A H 0.3529 -0.1171 0.0691 0.067 Uiso 1 1 calc .
H59B H 0.4167 -0.0317 0.0826 0.067 Uiso 1 1 calc .
H59C H 0.3536 0.0480 0.0791 0.067 Uiso 1 1 calc .
C60 C 0.5374(2) -0.0854(5) 0.15809(16) 0.0383(10) Uani 1 1 d .
C61 C 0.3713(5) 0.4180(9) 0.0243(8) 0.137(8) Uiso 0.50 1 d PD
H61A H 0.3520 0.3769 0.0457 0.164 Uiso 0.50 1 calc P
H61B H 0.3408 0.4072 -0.0067 0.164 Uiso 0.50 1 calc P
Cl4 Cl 0.4327(3) 0.3141(9) 0.0266(2) 0.151(2) Uiso 0.50 1 d PD
Cl5 Cl 0.3782(3) 0.5932(8) 0.0353(3) 0.150(2) Uiso 0.50 1 d PD
C62 C 0.5121(14) -0.135(3) -0.0047(13) 0.217(6) Uiso 0.25 1 d PD
Cl6 Cl 0.4487(9) -0.2272(19) -0.0044(7) 0.217(6) Uiso 0.25 1 d PD
Cl7 Cl 0.5249(9) 0.004(2) 0.0320(7) 0.217(6) Uiso 0.25 1 d PD
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
C20 Rh1 C1 96.80(19) . .
C20 Rh1 N1 175.03(18) . .
C1 Rh1 N1 78.84(15) . .
C20 Rh1 Cl1 91.42(15) . .
C1 Rh1 Cl1 169.61(12) . .
N1 Rh1 Cl1 93.19(9) . .
C40 Rh2 C21 95.58(18) . .
C40 Rh2 N4 174.01(17) . .
C21 Rh2 N4 78.76(14) . .
C40 Rh2 Cl2 91.83(14) . .
C21 Rh2 Cl2 172.37(11) . .
N4 Rh2 Cl2 93.89(9) . .
C60 Rh3 C41 95.38(19) . .
C60 Rh3 N7 173.30(18) . .
C41 Rh3 N7 78.99(16) . .
C60 Rh3 Cl3 92.17(14) . .
C41 Rh3 Cl3 172.44(13) . .
N7 Rh3 Cl3 93.49(11) . .
C4 O1 C5 102.5(3) . .
C24 O3 C25 103.0(3) . .
C44 O5 C45 102.0(4) . .
C4 N1 C6 103.8(3) . .
C4 N1 Rh1 111.2(3) . .
C6 N1 Rh1 145.0(3) . .
C4 N2 C2 133.3(3) . .
C4 N2 C1 114.4(3) . .
C2 N2 C1 112.2(3) . .
C1 N3 C3 111.6(3) . .
C1 N3 C11 124.0(3) . .
C3 N3 C11 124.4(3) . .
C24 N4 C26 104.4(3) . .
C24 N4 Rh2 110.4(3) . .
C26 N4 Rh2 145.2(3) . .
C24 N5 C22 133.4(4) . .
C24 N5 C21 114.3(3) . .
C22 N5 C21 112.2(3) . .
C21 N6 C23 111.5(3) . .
C21 N6 C31 124.4(3) . .
C23 N6 C31 124.0(3) . .
C44 N7 C46 103.8(4) . .
C44 N7 Rh3 110.9(3) . .
C46 N7 Rh3 145.4(3) . .
C44 N8 C42 133.9(4) . .
C44 N8 C41 114.6(3) . .
C42 N8 C41 111.4(4) . .
C41 N9 C43 112.0(4) . .
C41 N9 C51 124.9(4) . .
C43 N9 C51 122.9(4) . .
N3 C1 N2 102.8(3) . .
N3 C1 Rh1 141.8(3) . .
N2 C1 Rh1 115.4(3) . .
C3 C2 N2 104.8(3) . .
C3 C2 H2 127.6 . .
N2 C2 H2 127.6 . .
C2 C3 N3 108.6(4) . .
C2 C3 H3 125.7 . .
N3 C3 H3 125.7 . .
N1 C4 O1 117.7(3) . .
N1 C4 N2 119.7(3) . .
O1 C4 N2 122.5(3) . .
C10 C5 C6 124.3(4) . .
C10 C5 O1 127.6(4) . .
C6 C5 O1 108.0(3) . .
C7 C6 C5 119.9(4) . .
C7 C6 N1 132.1(4) . .
C5 C6 N1 107.9(3) . .
C6 C7 C8 116.7(4) . .
C6 C7 H7 121.6 . .
C8 C7 H7 121.6 . .
C9 C8 C7 121.8(4) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C8 C9 C10 121.4(4) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C5 C10 C9 115.8(4) . .
C5 C10 H10 122.1 . .
C9 C10 H10 122.1 . .
C18 C11 C12 122.8(4) . .
C18 C11 N3 118.9(4) . .
C12 C11 N3 118.3(4) . .
C14 C12 C11 117.3(4) . .
C14 C12 C13 122.4(5) . .
C11 C12 C13 120.2(4) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 C15 121.9(5) . .
C12 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C17 C15 C14 119.2(5) . .
C17 C15 C16 122.0(6) . .
C14 C15 C16 118.8(6) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 C18 122.0(5) . .
C15 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C11 C18 C17 116.8(5) . .
C11 C18 C19 120.8(4) . .
C17 C18 C19 122.4(5) . .
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 . .
O2 C20 Rh1 176.8(4) . .
N6 C21 N5 102.8(3) . .
N6 C21 Rh2 141.4(3) . .
N5 C21 Rh2 115.8(3) . .
C23 C22 N5 105.6(4) . .
C23 C22 H22 127.2 . .
N5 C22 H22 127.2 . .
C22 C23 N6 107.9(3) . .
C22 C23 H23 126.0 . .
N6 C23 H23 126.0 . .
N4 C24 O3 116.9(3) . .
N4 C24 N5 120.6(4) . .
O3 C24 N5 122.5(3) . .
C30 C25 C26 124.4(4) . .
C30 C25 O3 127.5(4) . .
C26 C25 O3 108.1(3) . .
C27 C26 C25 120.2(4) . .
C27 C26 N4 132.2(4) . .
C25 C26 N4 107.6(4) . .
C26 C27 C28 116.5(4) . .
C26 C27 H27 121.7 . .
C28 C27 H27 121.7 . .
C29 C28 C27 122.1(4) . .
C29 C28 H28 118.9 . .
C27 C28 H28 118.9 . .
C28 C29 C30 121.3(4) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C25 C30 C29 115.4(5) . .
C25 C30 H30 122.3 . .
C29 C30 H30 122.3 . .
C38 C31 C32 122.0(4) . .
C38 C31 N6 119.4(4) . .
C32 C31 N6 118.6(4) . .
C34 C32 C31 118.2(4) . .
C34 C32 C33 120.8(4) . .
C31 C32 C33 121.0(4) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 C35 121.1(4) . .
C32 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C37 C35 C34 119.5(4) . .
C37 C35 C36 119.3(4) . .
C34 C35 C36 121.2(5) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 C38 121.4(4) . .
C35 C37 H37 119.3 . .
C38 C37 H37 119.3 . .
C31 C38 C37 117.7(4) . .
C31 C38 C39 121.3(4) . .
C37 C38 C39 121.0(4) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
O4 C40 Rh2 176.2(4) . .
N9 C41 N8 103.1(3) . .
N9 C41 Rh3 141.7(3) . .
N8 C41 Rh3 115.3(3) . .
C43 C42 N8 106.0(4) . .
C43 C42 H42 127.0 . .
N8 C42 H42 127.0 . .
C42 C43 N9 107.5(4) . .
C42 C43 H43 126.3 . .
N9 C43 H43 126.3 . .
N7 C44 O5 118.4(4) . .
N7 C44 N8 120.2(4) . .
O5 C44 N8 121.3(4) . .
C50 C45 C46 124.7(5) . .
C50 C45 O5 127.3(5) . .
C46 C45 O5 108.0(4) . .
C45 C46 C47 120.1(4) . .
C45 C46 N7 107.8(4) . .
C47 C46 N7 132.1(5) . .
C48 C47 C46 116.4(5) . .
C48 C47 H47 121.8 . .
C46 C47 H47 121.8 . .
C49 C48 C47 122.6(6) . .
C49 C48 H48 118.7 . .
C47 C48 H48 118.7 . .
C48 C49 C50 122.4(5) . .
C48 C49 H49 118.8 . .
C50 C49 H49 118.8 . .
C45 C50 C49 113.9(6) . .
C45 C50 H50 123.1 . .
C49 C50 H50 123.1 . .
C58 C51 C52 121.6(4) . .
C58 C51 N9 119.7(4) . .
C52 C51 N9 118.8(4) . .
C54 C52 C51 117.9(4) . .
C54 C52 C53 120.9(4) . .
C51 C52 C53 121.2(4) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C52 122.5(4) . .
C55 C54 H54 118.7 . .
C52 C54 H54 118.7 . .
C54 C55 C57 117.9(4) . .
C54 C55 C56 120.7(4) . .
C57 C55 C56 121.4(4) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 C58 122.0(4) . .
C55 C57 H57 119.0 . .
C58 C57 H57 119.0 . .
C51 C58 C57 118.1(4) . .
C51 C58 C59 120.6(4) . .
C57 C58 C59 121.3(4) . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O6 C60 Rh3 175.4(4) . .
Cl4 C61 Cl5 122.8(8) . .
Cl4 C61 H61A 106.6 . .
Cl5 C61 H61A 106.6 . .
Cl4 C61 H61B 106.6 . .
Cl5 C61 H61B 106.6 . .
H61A C61 H61B 106.6 . .
Cl7 C62 Cl6 96(2) 3_655 .
Cl7 C62 Cl7 72.1(19) 3_655 .
Cl6 C62 Cl7 110.83(10) . .
C62 Cl6 Cl7 40.1(16) . 3_655
C62 Cl7 Cl7 51.2(17) . 3_655
C62 Cl7 Cl6 116.5(15) . 3_655
Cl7 Cl7 Cl6 78.5(11) 3_655 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh1 C20 1.811(4) .
Rh1 C1 1.957(4) .
Rh1 N1 2.113(3) .
Rh1 Cl1 2.3697(11) .
Rh2 C40 1.818(5) .
Rh2 C21 1.952(4) .
Rh2 N4 2.137(3) .
Rh2 Cl2 2.3746(11) .
Rh3 C60 1.818(5) .
Rh3 C41 1.958(4) .
Rh3 N7 2.124(4) .
Rh3 Cl3 2.3591(11) .
O1 C4 1.337(4) .
O1 C5 1.405(5) .
O2 C20 1.146(5) .
O3 C24 1.339(5) .
O3 C25 1.411(5) .
O4 C40 1.144(5) .
O5 C44 1.332(5) .
O5 C45 1.414(6) .
O6 C60 1.145(6) .
N1 C4 1.299(5) .
N1 C6 1.400(5) .
N2 C4 1.363(5) .
N2 C2 1.396(5) .
N2 C1 1.398(5) .
N3 C1 1.340(5) .
N3 C3 1.401(5) .
N3 C11 1.437(5) .
N4 C24 1.299(5) .
N4 C26 1.411(5) .
N5 C24 1.352(5) .
N5 C22 1.383(5) .
N5 C21 1.405(5) .
N6 C21 1.351(5) .
N6 C23 1.403(5) .
N6 C31 1.429(5) .
N7 C44 1.286(6) .
N7 C46 1.405(6) .
N8 C44 1.366(6) .
N8 C42 1.393(6) .
N8 C41 1.394(6) .
N9 C41 1.339(5) .
N9 C43 1.400(6) .
N9 C51 1.439(6) .
C2 C3 1.336(6) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C5 C10 1.366(6) .
C5 C6 1.391(6) .
C6 C7 1.381(6) .
C7 C8 1.407(6) .
C7 H7 0.9500 .
C8 C9 1.386(6) .
C8 H8 0.9500 .
C9 C10 1.392(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C18 1.390(6) .
C11 C12 1.403(6) .
C12 C14 1.372(6) .
C12 C13 1.499(7) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.390(8) .
C14 H14 0.9500 .
C15 C17 1.368(9) .
C15 C16 1.530(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.399(7) .
C17 H17 0.9500 .
C18 C19 1.513(8) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C22 C23 1.350(6) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C25 C30 1.368(6) .
C25 C26 1.385(6) .
C26 C27 1.383(6) .
C27 C28 1.392(7) .
C27 H27 0.9500 .
C28 C29 1.391(8) .
C28 H28 0.9500 .
C29 C30 1.392(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C38 1.398(6) .
C31 C32 1.403(6) .
C32 C34 1.388(6) .
C32 C33 1.509(6) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.399(6) .
C34 H34 0.9500 .
C35 C37 1.378(7) .
C35 C36 1.495(7) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.406(6) .
C37 H37 0.9500 .
C38 C39 1.500(6) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C42 C43 1.337(7) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C45 C50 1.381(7) .
C45 C46 1.384(7) .
C46 C47 1.397(7) .
C47 C48 1.387(8) .
C47 H47 0.9500 .
C48 C49 1.368(10) .
C48 H48 0.9500 .
C49 C50 1.414(10) .
C49 H49 0.9500 .
C50 H50 0.9500 .
C51 C58 1.393(6) .
C51 C52 1.401(6) .
C52 C54 1.386(7) .
C52 C53 1.507(7) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.384(7) .
C54 H54 0.9500 .
C55 C57 1.393(6) .
C55 C56 1.510(7) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.395(7) .
C57 H57 0.9500 .
C58 C59 1.499(6) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C61 Cl4 1.6996(10) .
C61 Cl5 1.6997(10) .
C61 H61A 0.9900 .
C61 H61B 0.9901 .
C62 Cl7 1.59(4) 3_655
C62 Cl6 1.7000(10) .
C62 Cl7 1.7002(10) .
Cl6 Cl7 2.44(3) 3_655
Cl7 Cl7 1.94(4) 3_655
Cl7 Cl6 2.44(3) 3_655
