#------------------------------------------------------------------------------
#$Date: 2014-07-11 19:33:45 +0100 (Fri, 11 Jul 2014) $
#$Revision: 120075 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/57/4075774.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_4075774
loop_
_publ_author_name
'Tanaka, Shukichi'
'Dubs, Christian'
'Inagaki, Akiko'
'Akita, Munetaka'
_publ_section_title
;
 Polynuclear Rhodium Complexes with Dinucleating PNNP Ligand: 
 Dynamic and Diverse M···M Interactions in
 [(\m-X)Rh2(PNNP)(CO)2]n+and [(\m4-X)Rh4(PNNP)2(CO)4]n+[X = H, O,
 C⋮C−R, R−C⋮C−R, C⋮C, CHCH2,
 SMe2;n= 0, 1:  PNNP = 3,5-bis(diphenylphosphinomethyl)pyrazolato]
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              163
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C38 H29 Cl4 N2 Mn O7 P2 Rh2 '
_chemical_formula_sum            'C38 H29 Cl4 Mn N2 O7 P2 Rh2'
_chemical_formula_weight         1090.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.136(1)
_cell_angle_beta                 115.051(1)
_cell_angle_gamma                68.505(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1441(1)
_cell_length_b                   14.5146(4)
_cell_length_c                   13.0817(3)
_cell_measurement_reflns_used    6424
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     2100.27(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16592
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.450
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.99
_refine_diff_density_min         -1.74
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6950
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.0100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1769
_reflns_number_gt                6950
_reflns_number_total             8644
_reflns_threshold_expression     >2.0sigma(I)
_[local]_cod_data_source_file    om049427vsi20040726_024341.cif
_[local]_cod_data_source_block   compound_4b
_[local]_cod_cif_authors_sg_H-M  'P -1         '
_[local]_cod_chemical_formula_sum_orig 'C38 H29 Cl4 N2 Mn O7 P2 Rh2 '
_cod_database_code               4075774
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_calc_flag
_atom_site_refinement_flags
Rh(1) Rh 0.68668(4) 0.13782(3) 0.58450(3) 0.0329(1) Uani 1.00 d .
Rh(2) Rh 0.54735(4) 0.20711(3) 0.26295(3) 0.0306(1) Uani 1.00 d .
Mn(1) Mn 0.77568(7) 0.11967(6) 0.42458(7) 0.0331(2) Uani 1.00 d .
Cl(1) Cl -0.0921(8) 0.3637(7) 0.4126(7) 0.26177(4) Uiso 1.00 d .
Cl(2) Cl 0.1239(9) 0.3702(7) 0.4369(8) 0.18078(4) Uiso 0.69 d P
Cl(2A) Cl 0.071(2) 0.387(2) 0.352(2) 0.2063(1) Uiso 0.31 d P
Cl(3) Cl 0.9843(8) 0.1902(6) 1.0887(7) 0.24614(4) Uiso 1.00 d .
Cl(4) Cl 0.8230(8) 0.3941(7) 1.0686(7) 0.25947(4) Uiso 1.00 d .
P(1) P 0.5873(1) 0.1560(1) 0.6947(1) 0.0353(3) Uani 1.00 d .
P(2) P 0.3476(1) 0.2740(1) 0.1470(1) 0.0335(3) Uani 1.00 d .
O(1) O 0.9071(5) 0.1559(5) 0.7746(4) 0.074(2) Uani 1.00 d .
O(2) O 0.6299(5) 0.2813(4) 0.1196(4) 0.062(1) Uani 1.00 d .
O(3) O 0.6441(4) 0.3295(3) 0.4600(4) 0.050(1) Uani 1.00 d .
O(4) O 0.9970(5) 0.1525(6) 0.5865(5) 0.086(2) Uani 1.00 d .
O(5) O 0.8971(5) 0.1007(7) 0.2734(5) 0.089(2) Uani 1.00 d .
O(6) O 0.8488(5) -0.0675(3) 0.5543(5) 0.058(1) Uani 1.00 d .
O(7) O 0.6604(5) -0.0106(3) 0.2595(4) 0.051(1) Uani 1.00 d .
N(1) N 0.5212(4) 0.1398(3) 0.4636(4) 0.0314(9) Uani 1.00 d .
N(2) N 0.4738(4) 0.1610(3) 0.3507(4) 0.0325(9) Uani 1.00 d .
C(1) C 0.8231(6) 0.1466(5) 0.7009(5) 0.044(1) Uani 1.00 d .
C(2) C 0.5997(5) 0.2526(5) 0.1746(5) 0.041(1) Uani 1.00 d .
C(3) C 0.6833(6) 0.2464(5) 0.4417(5) 0.042(1) Uani 1.00 d .
C(4) C 0.9117(6) 0.1396(6) 0.5261(5) 0.050(2) Uani 1.00 d .
C(5) C 0.8475(6) 0.1085(7) 0.3298(5) 0.056(2) Uani 1.00 d .
C(6) C 0.8140(5) 0.0101(5) 0.5130(5) 0.042(1) Uani 1.00 d .
C(7) C 0.6862(6) 0.0527(4) 0.3126(5) 0.041(1) Uani 1.00 d .
C(11) C 0.4347(5) 0.1305(4) 0.4874(5) 0.035(1) Uani 1.00 d .
C(12) C 0.3313(5) 0.1445(5) 0.3879(5) 0.041(1) Uani 1.00 d .
C(13) C 0.3591(5) 0.1642(4) 0.3039(5) 0.035(1) Uani 1.00 d .
C(14) C 0.4617(6) 0.1130(4) 0.6076(5) 0.039(1) Uani 1.00 d .
C(15) C 0.2903(5) 0.1895(5) 0.1812(5) 0.040(1) Uani 1.00 d .
C(21) C 0.5176(6) 0.2880(4) 0.7147(5) 0.041(1) Uani 1.00 d .
C(22) C 0.4321(8) 0.3507(5) 0.6171(6) 0.057(2) Uani 1.00 d .
C(23) C 0.3843(9) 0.4502(6) 0.6286(8) 0.071(2) Uani 1.00 d .
C(24) C 0.4136(9) 0.4903(5) 0.7312(8) 0.069(2) Uani 1.00 d .
C(25) C 0.4986(9) 0.4297(6) 0.8256(8) 0.075(3) Uani 1.00 d .
C(26) C 0.5501(7) 0.3273(5) 0.8180(6) 0.056(2) Uani 1.00 d .
C(31) C 0.6494(7) 0.0958(4) 0.8343(5) 0.044(1) Uani 1.00 d .
C(32) C 0.5713(8) 0.0999(6) 0.8832(6) 0.061(2) Uani 1.00 d .
C(33) C 0.621(1) 0.0555(6) 0.9912(7) 0.077(3) Uani 1.00 d .
C(34) C 0.741(1) 0.0119(7) 1.0505(6) 0.083(3) Uani 1.00 d .
C(35) C 0.8189(9) 0.0062(7) 1.0022(7) 0.076(3) Uani 1.00 d .
C(36) C 0.7718(8) 0.0484(6) 0.8929(6) 0.059(2) Uani 1.00 d .
C(41) C 0.2711(5) 0.3942(5) 0.1887(5) 0.040(1) Uani 1.00 d .
C(42) C 0.1469(7) 0.4355(6) 0.1421(7) 0.061(2) Uani 1.00 d .
C(43) C 0.0882(8) 0.5250(7) 0.1762(9) 0.076(2) Uani 1.00 d .
C(44) C 0.1556(9) 0.5763(6) 0.2567(9) 0.077(2) Uani 1.00 d .
C(45) C 0.2791(9) 0.5354(7) 0.3025(8) 0.075(2) Uani 1.00 d .
C(46) C 0.3360(6) 0.4448(5) 0.2682(6) 0.050(2) Uani 1.00 d .
C(51) C 0.2853(5) 0.2857(5) -0.0077(5) 0.046(1) Uani 1.00 d .
C(52) C 0.3172(10) 0.342(1) -0.0575(7) 0.101(4) Uani 1.00 d .
C(53) C 0.270(1) 0.351(1) -0.1774(9) 0.121(5) Uani 1.00 d .
C(54) C 0.1953(9) 0.303(1) -0.2410(7) 0.097(4) Uani 1.00 d .
C(55) C 0.167(1) 0.2447(7) -0.1907(7) 0.105(4) Uani 1.00 d .
C(56) C 0.2085(9) 0.2375(6) -0.0741(6) 0.077(3) Uani 1.00 d .
C(61) C 0.029(3) 0.306(3) 0.397(3) 0.1872(1) Uiso 0.69 d P
C(61A) C -0.023(5) 0.439(4) 0.416(4) 0.1306(2) Uiso 0.31 d P
C(62) C 0.886(2) 0.295(2) 1.002(2) 0.18292(10) Uiso 1.00 d .
H(1) H 0.2573 0.1413 0.3804 0.0486 Uiso 1.00 calc .
H(2) H 0.4839 0.0434 0.6238 0.0470 Uiso 1.00 calc .
H(3) H 0.3922 0.1482 0.6219 0.0470 Uiso 1.00 calc .
H(4) H 0.2069 0.2198 0.1632 0.0488 Uiso 1.00 calc .
H(5) H 0.3031 0.1303 0.1405 0.0488 Uiso 1.00 calc .
H(6) H 0.4057 0.3233 0.5438 0.0692 Uiso 1.00 calc .
H(7) H 0.3275 0.4934 0.5621 0.0824 Uiso 1.00 calc .
H(8) H 0.3759 0.5596 0.7369 0.0815 Uiso 1.00 calc .
H(9) H 0.5211 0.4579 0.8977 0.0885 Uiso 1.00 calc .
H(10) H 0.6084 0.2851 0.8845 0.0692 Uiso 1.00 calc .
H(11) H 0.4860 0.1319 0.8421 0.0747 Uiso 1.00 calc .
H(12) H 0.5689 0.0578 1.0260 0.0986 Uiso 1.00 calc .
H(13) H 0.7734 -0.0164 1.1257 0.0932 Uiso 1.00 calc .
H(14) H 0.9040 -0.0256 1.0433 0.0914 Uiso 1.00 calc .
H(15) H 0.8253 0.0431 0.8583 0.0703 Uiso 1.00 calc .
H(16) H 0.1010 0.4031 0.0823 0.0741 Uiso 1.00 calc .
H(17) H 0.0012 0.5499 0.1460 0.0880 Uiso 1.00 calc .
H(18) H 0.1144 0.6370 0.2826 0.0888 Uiso 1.00 calc .
H(19) H 0.3255 0.5718 0.3549 0.0914 Uiso 1.00 calc .
H(20) H 0.4227 0.4159 0.3012 0.0600 Uiso 1.00 calc .
H(21) H 0.3716 0.3741 -0.0127 0.1260 Uiso 1.00 calc .
H(22) H 0.2865 0.3941 -0.2153 0.1506 Uiso 1.00 calc .
H(23) H 0.1673 0.3047 -0.3224 0.1131 Uiso 1.00 calc .
H(24) H 0.1150 0.2096 -0.2371 0.1262 Uiso 1.00 calc .
H(25) H 0.1830 0.1998 -0.0392 0.0920 Uiso 1.00 calc .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Rh(1) 0.0374(2) 0.0371(2) 0.0224(2) -0.0127(2) 0.0116(2) -0.0033(2)
Rh(2) 0.0347(2) 0.0345(2) 0.0226(2) -0.0146(2) 0.0101(2) -0.0024(2)
Mn(1) 0.0341(4) 0.0384(4) 0.0266(4) -0.0134(4) 0.0122(3) -0.0035(3)
P(1) 0.0505(8) 0.0319(7) 0.0277(7) -0.0160(7) 0.0196(6) -0.0045(5)
P(2) 0.0366(7) 0.0358(7) 0.0239(7) -0.0152(6) 0.0072(6) -0.0022(5)
O(1) 0.067(3) 0.121(5) 0.034(3) -0.053(4) 0.002(2) -0.002(3)
O(2) 0.084(4) 0.071(3) 0.052(3) -0.036(3) 0.040(3) 0.000(2)
O(3) 0.066(3) 0.039(2) 0.040(2) -0.023(2) 0.015(2) -0.008(2)
O(4) 0.071(4) 0.152(6) 0.062(3) -0.077(4) 0.032(3) -0.050(4)
O(5) 0.067(4) 0.179(7) 0.049(3) -0.064(4) 0.036(3) -0.022(4)
O(6) 0.065(3) 0.038(2) 0.068(3) -0.006(2) 0.035(3) 0.007(2)
O(7) 0.069(3) 0.039(2) 0.043(2) -0.025(2) 0.019(2) -0.013(2)
N(1) 0.037(2) 0.037(2) 0.022(2) -0.017(2) 0.011(2) -0.001(2)
N(2) 0.035(2) 0.038(2) 0.026(2) -0.018(2) 0.009(2) 0.000(2)
C(1) 0.047(3) 0.060(4) 0.032(3) -0.023(3) 0.018(3) -0.004(3)
C(2) 0.044(3) 0.041(3) 0.037(3) -0.019(3) 0.014(3) -0.006(2)
C(3) 0.047(3) 0.044(3) 0.034(3) -0.020(3) 0.014(3) -0.005(2)
C(4) 0.056(4) 0.068(4) 0.036(3) -0.033(4) 0.026(3) -0.023(3)
C(5) 0.047(4) 0.094(6) 0.030(3) -0.031(4) 0.015(3) -0.013(3)
C(6) 0.040(3) 0.047(3) 0.037(3) -0.016(3) 0.013(3) -0.005(3)
C(7) 0.051(3) 0.039(3) 0.032(3) -0.013(3) 0.018(3) -0.005(2)
C(11) 0.043(3) 0.032(3) 0.035(3) -0.015(2) 0.019(2) -0.005(2)
C(12) 0.045(3) 0.044(3) 0.042(3) -0.023(3) 0.022(3) -0.009(2)
C(13) 0.038(3) 0.035(3) 0.033(3) -0.019(2) 0.011(2) -0.002(2)
C(14) 0.054(3) 0.036(3) 0.037(3) -0.022(3) 0.025(3) -0.008(2)
C(15) 0.040(3) 0.048(3) 0.032(3) -0.026(3) 0.008(2) -0.009(2)
C(21) 0.056(3) 0.037(3) 0.046(3) -0.021(3) 0.031(3) -0.007(2)
C(22) 0.080(5) 0.040(3) 0.049(4) -0.014(3) 0.030(4) -0.003(3)
C(23) 0.092(6) 0.040(4) 0.079(6) -0.013(4) 0.042(5) -0.001(4)
C(24) 0.091(6) 0.036(4) 0.094(7) -0.029(4) 0.047(5) -0.015(4)
C(25) 0.105(7) 0.058(5) 0.089(6) -0.045(5) 0.060(6) -0.041(5)
C(26) 0.070(5) 0.050(4) 0.054(4) -0.027(4) 0.029(4) -0.020(3)
C(31) 0.073(4) 0.035(3) 0.030(3) -0.024(3) 0.024(3) -0.007(2)
C(32) 0.088(6) 0.058(4) 0.044(4) -0.020(4) 0.038(4) -0.002(3)
C(33) 0.151(10) 0.060(5) 0.044(4) -0.046(6) 0.056(6) -0.011(4)
C(34) 0.16(1) 0.070(5) 0.029(4) -0.067(7) 0.032(5) -0.013(4)
C(35) 0.106(7) 0.072(5) 0.040(4) -0.052(5) 0.000(4) 0.012(4)
C(36) 0.076(5) 0.064(4) 0.041(4) -0.040(4) 0.014(3) 0.003(3)
C(41) 0.041(3) 0.045(3) 0.030(3) -0.017(3) 0.010(2) 0.000(2)
C(42) 0.045(4) 0.051(4) 0.066(5) -0.008(3) 0.013(3) -0.011(4)
C(43) 0.054(4) 0.066(5) 0.094(7) -0.009(4) 0.031(5) -0.010(5)
C(44) 0.077(6) 0.051(4) 0.089(7) -0.004(4) 0.040(5) -0.015(4)
C(45) 0.083(6) 0.063(5) 0.088(6) -0.035(5) 0.042(5) -0.035(5)
C(46) 0.046(3) 0.047(3) 0.054(4) -0.019(3) 0.016(3) -0.011(3)
C(51) 0.036(3) 0.058(4) 0.029(3) -0.005(3) 0.008(2) 0.004(3)
C(52) 0.098(7) 0.18(1) 0.038(4) -0.085(8) -0.002(4) 0.033(6)
C(53) 0.081(7) 0.22(2) 0.061(6) -0.046(9) 0.022(5) 0.052(8)
C(54) 0.070(6) 0.16(1) 0.026(4) -0.010(7) 0.012(4) 0.001(5)
C(55) 0.132(9) 0.067(6) 0.036(4) -0.004(6) -0.008(5) -0.015(4)
C(56) 0.106(7) 0.051(4) 0.027(3) -0.021(4) -0.010(4) 0.000(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.337 0.728
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Rh Rh -1.118 0.919
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, 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_publ_flag
Mn(1) Rh(1) P(1) 171.66(4) yes
Mn(1) Rh(1) N(1) 92.1(2) yes
Mn(1) Rh(1) C(1) 93.8(3) yes
Mn(1) Rh(1) C(6) 41.5(2) yes
P(1) Rh(1) N(1) 79.7(2) yes
P(1) Rh(1) C(1) 94.4(3) yes
P(1) Rh(1) C(6) 140.5(2) yes
N(1) Rh(1) C(1) 172.9(3) yes
N(1) Rh(1) C(6) 98.9(2) yes
C(1) Rh(1) C(6) 88.1(3) yes
Mn(1) Rh(2) P(2) 171.25(6) yes
Mn(1) Rh(2) N(2) 92.0(1) yes
Mn(1) Rh(2) C(2) 93.0(2) yes
Mn(1) Rh(2) C(7) 43.0(2) yes
P(2) Rh(2) N(2) 79.3(1) yes
P(2) Rh(2) C(2) 95.7(2) yes
P(2) Rh(2) C(7) 135.7(2) yes
N(2) Rh(2) C(2) 175.0(2) yes
N(2) Rh(2) C(7) 83.5(2) yes
C(2) Rh(2) C(7) 99.9(3) yes
Rh(1) Mn(1) Rh(2) 90.19(3) yes
Rh(1) Mn(1) C(3) 63.9(3) yes
Rh(1) Mn(1) C(4) 92.5(3) yes
Rh(1) Mn(1) C(5) 174.5(2) yes
Rh(1) Mn(1) C(6) 59.4(2) yes
Rh(1) Mn(1) C(7) 101.9(3) yes
Rh(2) Mn(1) C(3) 60.4(2) yes
Rh(2) Mn(1) C(4) 145.5(2) yes
Rh(2) Mn(1) C(5) 94.6(2) yes
Rh(2) Mn(1) C(6) 120.7(2) yes
Rh(2) Mn(1) C(7) 54.7(2) yes
C(3) Mn(1) C(4) 90.3(3) yes
C(3) Mn(1) C(5) 116.4(4) yes
C(3) Mn(1) C(6) 123.2(3) yes
C(3) Mn(1) C(7) 113.3(3) yes
C(4) Mn(1) C(5) 82.1(4) yes
C(4) Mn(1) C(6) 89.7(3) yes
C(4) Mn(1) C(7) 155.9(3) yes
C(5) Mn(1) C(6) 119.8(3) yes
C(5) Mn(1) C(7) 83.1(4) yes
C(6) Mn(1) C(7) 81.4(3) yes
C(61) Cl(1) C(61A) 68(2) yes
Cl(2A) Cl(2) C(61) 73(2) yes
Cl(2A) Cl(2) C(61A) 70(2) yes
C(61) Cl(2) C(61A) 64(2) yes
Cl(2) Cl(2A) C(61) 71(2) yes
Cl(2) Cl(2A) C(61A) 74(2) yes
C(61) Cl(2A) C(61A) 64(2) yes
Rh(1) P(1) C(14) 103.7(2) yes
Rh(1) P(1) C(21) 110.8(3) yes
Rh(1) P(1) C(31) 126.1(3) yes
C(14) P(1) C(21) 106.0(3) yes
C(14) P(1) C(31) 104.7(4) yes
C(21) P(1) C(31) 104.0(3) yes
Rh(2) P(2) C(15) 100.9(2) yes
Rh(2) P(2) C(41) 113.5(2) yes
Rh(2) P(2) C(51) 124.9(2) yes
C(15) P(2) C(41) 104.1(3) yes
C(15) P(2) C(51) 106.2(3) yes
C(41) P(2) C(51) 105.2(3) yes
Rh(1) N(1) N(2) 127.9(5) yes
Rh(1) N(1) C(11) 124.2(4) yes
N(2) N(1) C(11) 107.5(4) yes
Rh(2) N(2) N(1) 127.3(4) yes
Rh(2) N(2) C(13) 122.7(4) yes
N(1) N(2) C(13) 109.1(6) yes
Rh(1) C(1) O(1) 177.4(6) yes
Rh(2) C(2) O(2) 179.0(5) yes
Mn(1) C(3) O(3) 167.9(7) yes
Mn(1) C(4) O(4) 177.9(8) yes
Mn(1) C(5) O(5) 177.3(5) yes
Rh(1) C(6) Mn(1) 79.1(2) yes
Rh(1) C(6) O(6) 114.4(6) yes
Mn(1) C(6) O(6) 166.4(7) yes
Rh(2) C(7) Mn(1) 82.3(2) yes
Rh(2) C(7) O(7) 117.0(4) yes
Mn(1) C(7) O(7) 160.7(4) yes
N(1) C(11) C(12) 109.3(6) yes
N(1) C(11) C(14) 118.2(5) yes
C(12) C(11) C(14) 132.5(7) yes
C(11) C(12) C(13) 105.4(6) yes
N(2) C(13) C(12) 108.8(5) yes
N(2) C(13) C(15) 117.4(7) yes
C(12) C(13) C(15) 133.8(6) yes
P(1) C(14) C(11) 107.0(6) yes
P(2) C(15) C(13) 106.1(5) yes
P(1) C(21) C(22) 117.7(5) yes
P(1) C(21) C(26) 122.5(4) yes
C(22) C(21) C(26) 119.8(6) yes
C(21) C(22) C(23) 119.0(7) yes
C(22) C(23) C(24) 122.0(7) yes
C(23) C(24) C(25) 118.9(7) yes
C(24) C(25) C(26) 121.1(8) yes
C(21) C(26) C(25) 119.2(6) yes
P(1) C(31) C(32) 119.2(5) yes
P(1) C(31) C(36) 120.9(7) yes
C(32) C(31) C(36) 119.9(7) yes
C(31) C(32) C(33) 118.2(9) yes
C(32) C(33) C(34) 121(1) yes
C(33) C(34) C(35) 120.2(9) yes
C(34) C(35) C(36) 119.3(8) yes
C(31) C(36) C(35) 120.3(10) yes
P(2) C(41) C(42) 120.7(5) yes
P(2) C(41) C(46) 120.5(5) yes
C(42) C(41) C(46) 118.8(6) yes
C(41) C(42) C(43) 121.0(7) yes
C(42) C(43) C(44) 119.6(8) yes
C(43) C(44) C(45) 119.4(8) yes
C(44) C(45) C(46) 120.0(9) yes
C(41) C(46) C(45) 121.2(7) yes
P(2) C(51) C(52) 119.1(6) yes
P(2) C(51) C(56) 121.1(7) yes
C(52) C(51) C(56) 119.8(7) yes
C(51) C(52) C(53) 119(1) yes
C(52) C(53) C(54) 120(1) yes
C(53) C(54) C(55) 120.0(10) yes
C(54) C(55) C(56) 120(1) yes
C(51) C(56) C(55) 119(1) yes
Cl(1) C(61) Cl(2) 113(2) yes
Cl(1) C(61) Cl(2A) 110(2) yes
Cl(1) C(61) C(61A) 57(2) yes
Cl(2) C(61) Cl(2A) 34(1) yes
Cl(2) C(61) C(61A) 58(2) yes
Cl(2A) C(61) C(61A) 56(2) yes
Cl(1) C(61A) Cl(2) 109(2) yes
Cl(1) C(61A) Cl(2A) 108(3) yes
Cl(1) C(61A) C(61) 54(2) yes
Cl(2) C(61A) Cl(2A) 34(1) yes
Cl(2) C(61A) C(61) 57(2) yes
Cl(2A) C(61A) C(61) 58(2) yes
Cl(3) C(62) Cl(4) 114(1) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh(1) Mn(1) 2.747(1) yes
Rh(1) P(1) 2.262(2) yes
Rh(1) N(1) 2.070(4) yes
Rh(1) C(1) 1.834(6) yes
Rh(1) C(6) 2.407(7) yes
Rh(2) Mn(1) 2.7381(7) yes
Rh(2) P(2) 2.282(1) yes
Rh(2) N(2) 2.068(6) yes
Rh(2) C(2) 1.847(9) yes
Rh(2) C(7) 2.255(5) yes
Mn(1) C(3) 1.848(6) yes
Mn(1) C(4) 1.825(7) yes
Mn(1) C(5) 1.814(9) yes
Mn(1) C(6) 1.853(7) yes
Mn(1) C(7) 1.883(6) yes
Cl(1) C(61) 1.59(4) yes
Cl(1) C(61A) 1.65(7) yes
Cl(2) Cl(2A) 1.03(2) yes
Cl(2) C(61) 1.70(5) yes
Cl(2) C(61A) 1.73(5) yes
Cl(2A) C(61) 1.72(6) yes
Cl(2A) C(61A) 1.69(7) yes
Cl(3) C(62) 1.72(2) yes
Cl(4) C(62) 1.73(2) yes
P(1) C(14) 1.850(7) yes
P(1) C(21) 1.840(6) yes
P(1) C(31) 1.821(6) yes
P(2) C(15) 1.831(9) yes
P(2) C(41) 1.824(6) yes
P(2) C(51) 1.834(6) yes
O(1) C(1) 1.160(8) yes
O(2) C(2) 1.13(1) yes
O(3) C(3) 1.167(7) yes
O(4) C(4) 1.13(1) yes
O(5) C(5) 1.15(1) yes
O(6) C(6) 1.146(8) yes
O(7) C(7) 1.156(8) yes
N(1) N(2) 1.358(6) yes
N(1) C(11) 1.35(1) yes
N(2) C(13) 1.350(8) yes
C(11) C(12) 1.392(7) yes
C(11) C(14) 1.485(9) yes
C(12) C(13) 1.38(1) yes
C(13) C(15) 1.478(8) yes
C(21) C(22) 1.416(8) yes
C(21) C(26) 1.363(10) yes
C(22) C(23) 1.37(1) yes
C(23) C(24) 1.36(1) yes
C(24) C(25) 1.37(1) yes
C(25) C(26) 1.40(1) yes
C(31) C(32) 1.40(1) yes
C(31) C(36) 1.381(10) yes
C(32) C(33) 1.39(1) yes
C(33) C(34) 1.36(2) yes
C(34) C(35) 1.38(2) yes
C(35) C(36) 1.40(1) yes
C(41) C(42) 1.383(9) yes
C(41) C(46) 1.377(10) yes
C(42) C(43) 1.38(1) yes
C(43) C(44) 1.40(1) yes
C(44) C(45) 1.38(1) yes
C(45) C(46) 1.39(1) yes
C(51) C(52) 1.36(2) yes
C(51) C(56) 1.38(1) yes
C(52) C(53) 1.42(1) yes
C(53) C(54) 1.34(2) yes
C(54) C(55) 1.36(2) yes
C(55) C(56) 1.39(1) yes
C(61) C(61A) 1.83(6) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Rh(1) Mn(1) 2.747(1) .
Rh(2) Mn(1) 2.7381(7) .
Cl(1) O(4) 3.54(1) 1_455
Cl(2) C(61A) 3.38(5) 2_566
Cl(3) C(35) 3.57(1) 2_757
Cl(3) O(5) 3.60(1) 1_556
Cl(4) C(52) 3.58(2) 2_666
O(2) C(33) 3.54(1) 1_554
O(3) C(23) 3.36(1) 2_666
O(3) C(24) 3.47(1) 2_666
O(3) C(45) 3.47(1) 2_666
O(4) O(6) 3.14(1) 2_756
O(4) C(55) 3.33(1) 1_656
O(4) C(6) 3.350(10) 2_756
O(5) O(6) 3.024(8) 2_756
O(5) C(34) 3.23(1) 1_554
O(5) C(6) 3.509(7) 2_756
O(5) C(35) 3.53(1) 1_554
O(6) C(61) 3.24(3) 2_656
O(6) C(12) 3.33(1) 2_656
O(6) C(5) 3.452(10) 2_756
O(6) C(4) 3.50(1) 2_756
O(7) C(34) 3.41(2) 1_554
O(7) C(32) 3.46(1) 2_656
O(7) C(33) 3.51(1) 1_554
O(7) C(14) 3.53(1) 2_656
O(7) C(55) 3.60(1) 2_655
C(2) C(33) 3.54(1) 1_554
C(11) C(11) 3.53(1) 2_656
C(11) C(14) 3.586(8) 2_656
C(25) C(53) 3.58(2) 1_556
C(34) C(56) 3.46(1) 2_656
C(61A) C(61A) 2.7(1) 2_566
_journal_paper_doi 10.1021/om049427v