#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/57/4075777.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_4075777
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
 [(μ-X)Rh2(PNNP)(CO)2]n+and [(μ4-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_paper_doi               10.1021/om049427v
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C91 H82 B Cl4 N4 O4 P4 Rh4'
_chemical_formula_weight         1983.81
_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                103.703(3)
_cell_angle_beta                 97.179(4)
_cell_angle_gamma                105.748(5)
_cell_formula_units_Z            2
_cell_length_a                   17.875(1)
_cell_length_b                   18.877(1)
_cell_length_c                   13.774(1)
_cell_measurement_reflns_used    19567
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     4256.0(5)
_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    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25911
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.548
_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         1.55
_refine_diff_density_min         -1.62
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_number_parameters     968
_refine_ls_number_reflns         11879
_refine_ls_R_factor_gt           0.0664
_refine_ls_shift/su_max          0.0720
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                11879
_reflns_number_total             16104
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            om049427vsi20040726_024341.cif
_cod_data_source_block           compound_10BPh4
_cod_original_cell_volume        4256.1(6)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C91 H82 B Cl4 N4 O4 P4 Rh4 '
_cod_database_code               4075777
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 1.03408(3) 0.23690(3) 0.05060(4) 0.0294(1) Uani 1.00 d .
Rh(2) Rh 0.82907(3) 0.16209(3) 0.01294(4) 0.0328(1) Uani 1.00 d .
Rh(3) Rh 0.93459(3) 0.33051(3) 0.11648(3) 0.0305(1) Uani 1.00 d .
Rh(4) Rh 0.91939(3) 0.22236(3) -0.12633(3) 0.0285(1) Uani 1.00 d .
Cl(1) Cl 0.4709(7) 0.4124(6) 0.0652(9) 0.30678(6) Uiso 1.00 d .
Cl(2) Cl 0.3250(7) 0.4423(6) 0.0419(8) 0.30386(6) Uiso 1.00 d .
Cl(3) Cl 0.6832(2) 0.3535(2) 0.5660(3) 0.10688(1) Uiso 1.00 d .
Cl(4) Cl 0.6637(6) 0.3905(6) 0.7651(8) 0.14423(4) Uiso 0.52 d P
Cl(4A) Cl 0.6200(7) 0.4200(6) 0.7340(8) 0.14569(4) Uiso 0.48 d P
P(1) P 1.14071(9) 0.21792(9) 0.1341(1) 0.0311(3) Uani 1.00 d .
P(2) P 0.74345(9) 0.07363(9) 0.0624(1) 0.0323(3) Uani 1.00 d .
P(3) P 0.9016(1) 0.43367(9) 0.1904(1) 0.0307(3) Uani 1.00 d .
P(4) P 0.86934(9) 0.22131(9) -0.2855(1) 0.0286(3) Uani 1.00 d .
O(1) O 1.1241(4) 0.3795(4) 0.0071(6) 0.078(2) Uani 1.00 d .
O(2) O 0.7135(3) 0.2329(3) -0.0683(4) 0.053(1) Uani 1.00 d .
O(3) O 0.9580(5) 0.2767(4) 0.3012(4) 0.079(2) Uani 1.00 d .
O(4) O 0.9233(5) 0.0615(3) -0.1849(5) 0.078(2) Uani 1.00 d .
N(1) N 0.9809(3) 0.1385(3) 0.0841(4) 0.034(1) Uani 1.00 d .
N(2) N 0.9023(3) 0.1083(3) 0.0677(4) 0.037(1) Uani 1.00 d .
N(3) N 0.9191(3) 0.3731(3) -0.0034(4) 0.033(1) Uani 1.00 d .
N(4) N 0.9107(3) 0.3295(3) -0.0991(3) 0.030(1) Uani 1.00 d .
C(1) C 1.0881(4) 0.3250(5) 0.0233(6) 0.050(2) Uani 1.00 d .
C(2) C 0.7577(4) 0.2053(4) -0.0370(5) 0.041(2) Uani 1.00 d .
C(3) C 0.9479(5) 0.2973(4) 0.2298(5) 0.045(2) Uani 1.00 d .
C(4) C 0.9225(5) 0.1222(4) -0.1610(5) 0.046(2) Uani 1.00 d .
C(11) C 1.0141(4) 0.0953(4) 0.1284(5) 0.035(1) Uani 1.00 d .
C(12) C 0.9537(4) 0.0352(4) 0.1396(6) 0.040(2) Uani 1.00 d .
C(13) C 0.8843(4) 0.0459(4) 0.0984(5) 0.037(1) Uani 1.00 d .
C(14) C 1.1031(4) 0.1189(4) 0.1482(6) 0.043(2) Uani 1.00 d .
C(15) C 0.7965(4) 0.0046(4) 0.0812(6) 0.045(2) Uani 1.00 d .
C(21) C 0.8978(4) 0.4358(3) -0.0074(5) 0.033(1) Uani 1.00 d .
C(22) C 0.8747(4) 0.4318(4) -0.1090(5) 0.037(1) Uani 1.00 d .
C(23) C 0.8835(4) 0.3639(4) -0.1652(4) 0.033(1) Uani 1.00 d .
C(24) C 0.9031(4) 0.4892(4) 0.0948(5) 0.037(1) Uani 1.00 d .
C(25) C 0.8727(4) 0.3221(4) -0.2756(4) 0.033(1) Uani 1.00 d .
C(31) C 1.1775(4) 0.2837(4) 0.2613(5) 0.035(1) Uani 1.00 d .
C(32) C 1.1599(5) 0.2646(5) 0.3478(6) 0.058(2) Uani 1.00 d .
C(33) C 1.1855(6) 0.3185(7) 0.4418(7) 0.073(3) Uani 1.00 d .
C(34) C 1.2272(6) 0.3918(6) 0.4523(7) 0.071(3) Uani 1.00 d .
C(35) C 1.2432(9) 0.4127(6) 0.3655(9) 0.101(4) Uani 1.00 d .
C(36) C 1.2215(7) 0.3574(5) 0.2717(7) 0.080(3) Uani 1.00 d .
C(41) C 1.2272(4) 0.2164(4) 0.0798(5) 0.035(1) Uani 1.00 d .
C(42) C 1.2260(5) 0.2178(5) -0.0204(6) 0.047(2) Uani 1.00 d .
C(43) C 1.2917(6) 0.2114(5) -0.0644(6) 0.060(2) Uani 1.00 d .
C(44) C 1.3560(5) 0.2025(5) -0.0082(8) 0.062(2) Uani 1.00 d .
C(45) C 1.3569(5) 0.2008(6) 0.0913(8) 0.065(2) Uani 1.00 d .
C(46) C 1.2931(4) 0.2081(5) 0.1351(6) 0.050(2) Uani 1.00 d .
C(51) C 0.7191(4) 0.1083(4) 0.1862(5) 0.032(1) Uani 1.00 d .
C(52) C 0.7022(4) 0.0626(4) 0.2508(5) 0.043(2) Uani 1.00 d .
C(53) C 0.6847(5) 0.0921(5) 0.3443(6) 0.050(2) Uani 1.00 d .
C(54) C 0.6842(5) 0.1663(5) 0.3743(6) 0.048(2) Uani 1.00 d .
C(55) C 0.7019(5) 0.2128(5) 0.3123(7) 0.058(2) Uani 1.00 d .
C(56) C 0.7193(5) 0.1850(4) 0.2178(6) 0.046(2) Uani 1.00 d .
C(61) C 0.6504(4) 0.0133(4) -0.0241(5) 0.035(1) Uani 1.00 d .
C(62) C 0.5895(4) -0.0327(4) 0.0062(6) 0.046(2) Uani 1.00 d .
C(63) C 0.5211(4) -0.0804(5) -0.0625(6) 0.049(2) Uani 1.00 d .
C(64) C 0.5143(4) -0.0835(4) -0.1629(6) 0.048(2) Uani 1.00 d .
C(65) C 0.5730(6) -0.0360(5) -0.1948(6) 0.061(2) Uani 1.00 d .
C(66) C 0.6415(5) 0.0102(4) -0.1259(6) 0.050(2) Uani 1.00 d .
C(71) C 0.7992(4) 0.4122(4) 0.2105(5) 0.036(1) Uani 1.00 d .
C(72) C 0.7813(5) 0.4215(4) 0.3062(6) 0.047(2) Uani 1.00 d .
C(73) C 0.7027(6) 0.4042(5) 0.3171(8) 0.061(2) Uani 1.00 d .
C(74) C 0.6412(5) 0.3747(5) 0.2293(9) 0.065(2) Uani 1.00 d .
C(75) C 0.6596(5) 0.3626(5) 0.1356(7) 0.060(2) Uani 1.00 d .
C(76) C 0.7381(5) 0.3814(4) 0.1254(6) 0.051(2) Uani 1.00 d .
C(81) C 0.9639(4) 0.5019(3) 0.3069(5) 0.034(1) Uani 1.00 d .
C(82) C 0.9431(4) 0.5662(4) 0.3586(5) 0.041(2) Uani 1.00 d .
C(83) C 0.9936(5) 0.6169(4) 0.4471(5) 0.043(2) Uani 1.00 d .
C(84) C 1.0641(5) 0.6072(4) 0.4829(5) 0.045(2) Uani 1.00 d .
C(85) C 1.0857(4) 0.5467(4) 0.4317(5) 0.044(2) Uani 1.00 d .
C(86) C 1.0357(4) 0.4942(4) 0.3451(5) 0.040(1) Uani 1.00 d .
C(91) C 0.7673(4) 0.1620(4) -0.3313(4) 0.033(1) Uani 1.00 d .
C(92) C 0.7039(5) 0.1909(5) -0.3189(6) 0.049(2) Uani 1.00 d .
C(93) C 0.6267(5) 0.1424(6) -0.3518(7) 0.057(2) Uani 1.00 d .
C(94) C 0.6115(4) 0.0655(6) -0.3955(6) 0.057(2) Uani 1.00 d .
C(95) C 0.6725(5) 0.0360(5) -0.4088(6) 0.056(2) Uani 1.00 d .
C(96) C 0.7508(4) 0.0834(4) -0.3758(5) 0.042(2) Uani 1.00 d .
C(101) C 0.9194(4) 0.1964(3) -0.3889(4) 0.030(1) Uani 1.00 d .
C(102) C 0.9962(4) 0.1945(4) -0.3696(5) 0.040(1) Uani 1.00 d .
C(103) C 1.0347(4) 0.1760(4) -0.4499(6) 0.048(2) Uani 1.00 d .
C(104) C 0.9952(5) 0.1600(4) -0.5491(6) 0.048(2) Uani 1.00 d .
C(105) C 0.9184(5) 0.1608(4) -0.5693(5) 0.043(2) Uani 1.00 d .
C(106) C 0.8803(4) 0.1796(4) -0.4901(5) 0.037(1) Uani 1.00 d .
C(111) C 0.3921(4) 0.2238(4) 0.5298(5) 0.039(1) Uani 1.00 d .
C(112) C 0.4463(4) 0.1843(4) 0.5025(5) 0.043(2) Uani 1.00 d .
C(113) C 0.4862(5) 0.1939(5) 0.4255(7) 0.059(2) Uani 1.00 d .
C(114) C 0.4744(6) 0.2429(6) 0.3707(7) 0.063(2) Uani 1.00 d .
C(115) C 0.4219(6) 0.2807(5) 0.3909(7) 0.065(2) Uani 1.00 d .
C(116) C 0.3805(5) 0.2719(5) 0.4696(6) 0.054(2) Uani 1.00 d .
C(121) C 0.2610(4) 0.1371(4) 0.5709(5) 0.039(1) Uani 1.00 d .
C(122) C 0.2198(5) 0.0942(4) 0.6291(6) 0.048(2) Uani 1.00 d .
C(123) C 0.1467(5) 0.0363(4) 0.5903(7) 0.053(2) Uani 1.00 d .
C(124) C 0.1120(5) 0.0204(4) 0.4888(7) 0.055(2) Uani 1.00 d .
C(125) C 0.1497(5) 0.0614(5) 0.4299(6) 0.050(2) Uani 1.00 d .
C(126) C 0.2225(4) 0.1184(4) 0.4687(6) 0.042(2) Uani 1.00 d .
C(131) C 0.3182(4) 0.2863(4) 0.6730(5) 0.041(2) Uani 1.00 d .
C(132) C 0.2463(5) 0.2806(4) 0.7077(6) 0.045(2) Uani 1.00 d .
C(133) C 0.2280(5) 0.3455(5) 0.7549(7) 0.057(2) Uani 1.00 d .
C(134) C 0.2784(6) 0.4179(5) 0.7674(8) 0.068(3) Uani 1.00 d .
C(135) C 0.3487(6) 0.4252(4) 0.7361(8) 0.067(3) Uani 1.00 d .
C(136) C 0.3682(5) 0.3603(4) 0.6902(7) 0.054(2) Uani 1.00 d .
C(141) C 0.4020(4) 0.1921(4) 0.7068(5) 0.038(1) Uani 1.00 d .
C(142) C 0.4612(5) 0.2501(5) 0.7828(6) 0.050(2) Uani 1.00 d .
C(143) C 0.5180(5) 0.2356(6) 0.8460(6) 0.064(2) Uani 1.00 d .
C(144) C 0.5192(5) 0.1641(6) 0.8411(7) 0.062(2) Uani 1.00 d .
C(145) C 0.4615(5) 0.1037(5) 0.7690(7) 0.055(2) Uani 1.00 d .
C(146) C 0.4044(4) 0.1185(4) 0.7028(6) 0.045(2) Uani 1.00 d .
C(151) C 0.394(1) 0.409(1) -0.024(2) 0.1776(1) Uiso 1.00 d .
C(152) C 0.6062(9) 0.3515(8) 0.631(1) 0.10746(5) Uiso 1.00 d .
C(153) C 0.5463(7) 0.4880(7) 0.4513(9) 0.09140(4) Uiso 1.00 d .
C(154) C 0.4700(8) 0.4800(8) 0.352(1) 0.10678(5) Uiso 1.00 d .
B(1) B 0.3430(5) 0.2090(4) 0.6212(6) 0.037(2) Uani 1.00 d .
H(1) H 0.939(4) 0.236(4) 0.018(5) 0.0343(2) Uiso 1.00 calc .
H(2) H 0.9582 -0.0054 0.1697 0.0503 Uiso 1.00 calc .
H(3) H 1.1213 0.0844 0.1033 0.0501 Uiso 1.00 calc .
H(4) H 1.1228 0.1198 0.2175 0.0501 Uiso 1.00 calc .
H(5) H 0.7843 -0.0130 0.1387 0.0560 Uiso 1.00 calc .
H(6) H 0.7805 -0.0393 0.0222 0.0560 Uiso 1.00 calc .
H(7) H 0.8569 0.4686 -0.1350 0.0442 Uiso 1.00 calc .
H(8) H 0.8597 0.5088 0.0928 0.0456 Uiso 1.00 calc .
H(9) H 0.9516 0.5308 0.1121 0.0456 Uiso 1.00 calc .
H(10) H 0.9156 0.3463 -0.3032 0.0395 Uiso 1.00 calc .
H(11) H 0.8243 0.3229 -0.3128 0.0395 Uiso 1.00 calc .
H(12) H 1.1304 0.2131 0.3430 0.0695 Uiso 1.00 calc .
H(13) H 1.1735 0.3026 0.5020 0.0857 Uiso 1.00 calc .
H(14) H 1.2435 0.4277 0.5186 0.0875 Uiso 1.00 calc .
H(15) H 1.2707 0.4643 0.3715 0.1223 Uiso 1.00 calc .
H(16) H 1.2379 0.3718 0.2129 0.0915 Uiso 1.00 calc .
H(17) H 1.1806 0.2236 -0.0592 0.0580 Uiso 1.00 calc .
H(18) H 1.2926 0.2154 -0.1323 0.0686 Uiso 1.00 calc .
H(19) H 1.3994 0.1947 -0.0390 0.0725 Uiso 1.00 calc .
H(20) H 1.4025 0.1965 0.1317 0.0765 Uiso 1.00 calc .
H(21) H 1.2949 0.2078 0.2060 0.0611 Uiso 1.00 calc .
H(22) H 0.7023 0.0097 0.2305 0.0520 Uiso 1.00 calc .
H(23) H 0.6746 0.0601 0.3888 0.0590 Uiso 1.00 calc .
H(24) H 0.6707 0.1866 0.4396 0.0579 Uiso 1.00 calc .
H(25) H 0.6998 0.2654 0.3320 0.0669 Uiso 1.00 calc .
H(26) H 0.7315 0.2173 0.1743 0.0551 Uiso 1.00 calc .
H(27) H 0.5945 -0.0312 0.0781 0.0538 Uiso 1.00 calc .
H(28) H 0.4783 -0.1110 -0.0408 0.0581 Uiso 1.00 calc .
H(29) H 0.4688 -0.1194 -0.2101 0.0610 Uiso 1.00 calc .
H(30) H 0.5660 -0.0336 -0.2637 0.0741 Uiso 1.00 calc .
H(31) H 0.6845 0.0396 -0.1483 0.0566 Uiso 1.00 calc .
H(32) H 0.8243 0.4411 0.3675 0.0565 Uiso 1.00 calc .
H(33) H 0.6908 0.4116 0.3857 0.0747 Uiso 1.00 calc .
H(34) H 0.5881 0.3615 0.2377 0.0762 Uiso 1.00 calc .
H(35) H 0.6176 0.3398 0.0758 0.0716 Uiso 1.00 calc .
H(36) H 0.7507 0.3729 0.0589 0.0621 Uiso 1.00 calc .
H(37) H 0.8943 0.5739 0.3339 0.0491 Uiso 1.00 calc .
H(38) H 0.9792 0.6589 0.4847 0.0507 Uiso 1.00 calc .
H(39) H 1.0987 0.6425 0.5443 0.0535 Uiso 1.00 calc .
H(40) H 1.1364 0.5419 0.4561 0.0508 Uiso 1.00 calc .
H(41) H 1.0520 0.4518 0.3101 0.0496 Uiso 1.00 calc .
H(42) H 0.7147 0.2458 -0.2874 0.0592 Uiso 1.00 calc .
H(43) H 0.5835 0.1631 -0.3417 0.0655 Uiso 1.00 calc .
H(44) H 0.5578 0.0326 -0.4194 0.0688 Uiso 1.00 calc .
H(45) H 0.6628 -0.0188 -0.4391 0.0646 Uiso 1.00 calc .
H(46) H 0.7936 0.0615 -0.3839 0.0513 Uiso 1.00 calc .
H(47) H 1.0233 0.2069 -0.3008 0.0458 Uiso 1.00 calc .
H(48) H 1.0889 0.1752 -0.4354 0.0571 Uiso 1.00 calc .
H(49) H 1.0231 0.1500 -0.6039 0.0566 Uiso 1.00 calc .
H(50) H 0.8914 0.1468 -0.6390 0.0491 Uiso 1.00 calc .
H(51) H 0.8275 0.1820 -0.5044 0.0444 Uiso 1.00 calc .
H(52) H 0.4554 0.1483 0.5397 0.0541 Uiso 1.00 calc .
H(53) H 0.5229 0.1663 0.4099 0.0705 Uiso 1.00 calc .
H(54) H 0.5036 0.2479 0.3182 0.0762 Uiso 1.00 calc .
H(55) H 0.4127 0.3153 0.3506 0.0803 Uiso 1.00 calc .
H(56) H 0.3426 0.2997 0.4836 0.0658 Uiso 1.00 calc .
H(57) H 0.2434 0.1054 0.7018 0.0583 Uiso 1.00 calc .
H(58) H 0.1215 0.0082 0.6349 0.0664 Uiso 1.00 calc .
H(59) H 0.0617 -0.0197 0.4605 0.0671 Uiso 1.00 calc .
H(60) H 0.1268 0.0514 0.3601 0.0597 Uiso 1.00 calc .
H(61) H 0.2474 0.1452 0.4245 0.0508 Uiso 1.00 calc .
H(62) H 0.2095 0.2299 0.7005 0.0548 Uiso 1.00 calc .
H(63) H 0.1787 0.3400 0.7796 0.0681 Uiso 1.00 calc .
H(64) H 0.2618 0.4615 0.7970 0.0862 Uiso 1.00 calc .
H(65) H 0.3862 0.4748 0.7468 0.0834 Uiso 1.00 calc .
H(66) H 0.4166 0.3667 0.6675 0.0660 Uiso 1.00 calc .
H(67) H 0.4617 0.3031 0.7910 0.0626 Uiso 1.00 calc .
H(68) H 0.5581 0.2787 0.8956 0.0773 Uiso 1.00 calc .
H(69) H 0.5585 0.1536 0.8854 0.0750 Uiso 1.00 calc .
H(70) H 0.4602 0.0509 0.7625 0.0655 Uiso 1.00 calc .
H(71) H 0.3645 0.0755 0.6526 0.0551 Uiso 1.00 calc .
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)
;
B B 0.001 0.001
;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)
;
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_site_symmetry_1
_geom_angle_publ_flag
Rh(3) Rh(1) Rh(4) 72.19(2) . yes
Rh(3) Rh(1) P(1) 132.41(5) . yes
Rh(3) Rh(1) N(1) 101.7(2) . yes
Rh(3) Rh(1) C(1) 81.1(3) . yes
Rh(4) Rh(1) P(1) 155.27(5) . yes
Rh(4) Rh(1) N(1) 99.7(1) . yes
Rh(4) Rh(1) C(1) 83.3(2) . yes
P(1) Rh(1) N(1) 79.6(2) . yes
P(1) Rh(1) C(1) 96.8(3) . yes
N(1) Rh(1) C(1) 176.4(3) . yes
Rh(4) Rh(2) P(2) 155.97(5) . yes
Rh(4) Rh(2) N(2) 99.3(2) . yes
Rh(4) Rh(2) C(2) 83.4(2) . yes
P(2) Rh(2) N(2) 79.0(2) . yes
P(2) Rh(2) C(2) 97.6(2) . yes
N(2) Rh(2) C(2) 176.4(2) . yes
Rh(1) Rh(3) P(3) 159.17(4) . yes
Rh(1) Rh(3) N(3) 101.0(2) . yes
Rh(1) Rh(3) C(3) 82.1(3) . yes
P(3) Rh(3) N(3) 79.8(2) . yes
P(3) Rh(3) C(3) 96.8(3) . yes
N(3) Rh(3) C(3) 176.5(3) . yes
Rh(1) Rh(4) Rh(2) 73.77(2) . yes
Rh(1) Rh(4) P(4) 159.84(5) . yes
Rh(1) Rh(4) N(4) 101.9(1) . yes
Rh(1) Rh(4) C(4) 82.4(2) . yes
Rh(2) Rh(4) P(4) 125.93(4) . yes
Rh(2) Rh(4) N(4) 101.8(2) . yes
Rh(2) Rh(4) C(4) 79.8(2) . yes
P(4) Rh(4) N(4) 79.7(1) . yes
P(4) Rh(4) C(4) 96.1(2) . yes
N(4) Rh(4) C(4) 175.7(3) . yes
Cl(4A) Cl(4) C(152) 59.2(8) . yes
Cl(4) Cl(4A) C(152) 82(1) . yes
Rh(1) P(1) C(14) 104.9(2) . yes
Rh(1) P(1) C(31) 112.2(3) . yes
Rh(1) P(1) C(41) 122.0(2) . yes
C(14) P(1) C(31) 107.4(3) . yes
C(14) P(1) C(41) 103.4(3) . yes
C(31) P(1) C(41) 105.8(3) . yes
Rh(2) P(2) C(15) 105.0(2) . yes
Rh(2) P(2) C(51) 115.2(2) . yes
Rh(2) P(2) C(61) 119.9(2) . yes
C(15) P(2) C(51) 104.5(4) . yes
C(15) P(2) C(61) 103.7(3) . yes
C(51) P(2) C(61) 106.8(3) . yes
Rh(3) P(3) C(24) 105.2(2) . yes
Rh(3) P(3) C(71) 114.4(2) . yes
Rh(3) P(3) C(81) 120.1(3) . yes
C(24) P(3) C(71) 103.7(3) . yes
C(24) P(3) C(81) 105.1(3) . yes
C(71) P(3) C(81) 106.7(3) . yes
Rh(4) P(4) C(25) 105.1(2) . yes
Rh(4) P(4) C(91) 113.2(2) . yes
Rh(4) P(4) C(101) 120.3(2) . yes
C(25) P(4) C(91) 107.5(3) . yes
C(25) P(4) C(101) 104.4(3) . yes
C(91) P(4) C(101) 105.5(3) . yes
Rh(1) N(1) N(2) 122.4(5) . yes
Rh(1) N(1) C(11) 129.2(4) . yes
N(2) N(1) C(11) 108.4(6) . yes
Rh(2) N(2) N(1) 121.0(5) . yes
Rh(2) N(2) C(13) 129.3(5) . yes
N(1) N(2) C(13) 109.5(6) . yes
Rh(3) N(3) N(4) 120.6(4) . yes
Rh(3) N(3) C(21) 128.9(4) . yes
N(4) N(3) C(21) 108.9(5) . yes
Rh(4) N(4) N(3) 121.1(4) . yes
Rh(4) N(4) C(23) 129.2(4) . yes
N(3) N(4) C(23) 108.8(5) . yes
Rh(1) C(1) O(1) 177.7(8) . yes
Rh(2) C(2) O(2) 179.5(6) . yes
Rh(3) C(3) O(3) 178.5(8) . yes
Rh(4) C(4) O(4) 177.9(7) . yes
N(1) C(11) C(12) 108.4(6) . yes
N(1) C(11) C(14) 115.7(6) . yes
C(12) C(11) C(14) 135.8(7) . yes
C(11) C(12) C(13) 104.6(7) . yes
N(2) C(13) C(12) 109.1(6) . yes
N(2) C(13) C(15) 115.0(7) . yes
C(12) C(13) C(15) 136.0(7) . yes
P(1) C(14) C(11) 108.2(6) . yes
P(2) C(15) C(13) 107.3(5) . yes
N(3) C(21) C(22) 108.4(6) . yes
N(3) C(21) C(24) 114.5(6) . yes
C(22) C(21) C(24) 137.1(7) . yes
C(21) C(22) C(23) 105.8(7) . yes
N(4) C(23) C(22) 108.1(5) . yes
N(4) C(23) C(25) 114.6(6) . yes
C(22) C(23) C(25) 137.2(7) . yes
P(3) C(24) C(21) 107.8(5) . yes
P(4) C(25) C(23) 108.5(5) . yes
P(1) C(31) C(32) 123.5(5) . yes
P(1) C(31) C(36) 118.5(6) . yes
C(32) C(31) C(36) 117.9(7) . yes
C(31) C(32) C(33) 120.8(8) . yes
C(32) C(33) C(34) 121.6(10) . yes
C(33) C(34) C(35) 118.4(8) . yes
C(34) C(35) C(36) 120.0(10) . yes
C(31) C(36) C(35) 121.1(10) . yes
P(1) C(41) C(42) 120.1(6) . yes
P(1) C(41) C(46) 120.5(6) . yes
C(42) C(41) C(46) 119.3(7) . yes
C(41) C(42) C(43) 119.7(8) . yes
C(42) C(43) C(44) 119.9(9) . yes
C(43) C(44) C(45) 120.4(9) . yes
C(44) C(45) C(46) 119.9(9) . yes
C(41) C(46) C(45) 120.8(8) . yes
P(2) C(51) C(52) 122.6(5) . yes
P(2) C(51) C(56) 118.5(6) . yes
C(52) C(51) C(56) 118.9(6) . yes
C(51) C(52) C(53) 120.1(7) . yes
C(52) C(53) C(54) 120.8(8) . yes
C(53) C(54) C(55) 120.1(8) . yes
C(54) C(55) C(56) 120.7(8) . yes
C(51) C(56) C(55) 119.4(8) . yes
P(2) C(61) C(62) 123.1(5) . yes
P(2) C(61) C(66) 119.0(5) . yes
C(62) C(61) C(66) 117.8(6) . yes
C(61) C(62) C(63) 121.5(7) . yes
C(62) C(63) C(64) 119.6(7) . yes
C(63) C(64) C(65) 120.1(6) . yes
C(64) C(65) C(66) 119.6(8) . yes
C(61) C(66) C(65) 121.2(8) . yes
P(3) C(71) C(72) 122.5(5) . yes
P(3) C(71) C(76) 118.1(6) . yes
C(72) C(71) C(76) 119.3(7) . yes
C(71) C(72) C(73) 120.2(7) . yes
C(72) C(73) C(74) 119.6(9) . yes
C(73) C(74) C(75) 119.5(9) . yes
C(74) C(75) C(76) 120.5(7) . yes
C(71) C(76) C(75) 120.8(8) . yes
P(3) C(81) C(82) 121.8(5) . yes
P(3) C(81) C(86) 119.8(5) . yes
C(82) C(81) C(86) 118.3(5) . yes
C(81) C(82) C(83) 119.2(7) . yes
C(82) C(83) C(84) 120.9(7) . yes
C(83) C(84) C(85) 120.3(6) . yes
C(84) C(85) C(86) 120.1(7) . yes
C(81) C(86) C(85) 121.2(7) . yes
P(4) C(91) C(92) 122.5(5) . yes
P(4) C(91) C(96) 118.8(6) . yes
C(92) C(91) C(96) 118.6(6) . yes
C(91) C(92) C(93) 120.2(8) . yes
C(92) C(93) C(94) 120.5(9) . yes
C(93) C(94) C(95) 120.3(7) . yes
C(94) C(95) C(96) 120.5(8) . yes
C(91) C(96) C(95) 119.9(8) . yes
P(4) C(101) C(102) 121.0(5) . yes
P(4) C(101) C(106) 120.0(5) . yes
C(102) C(101) C(106) 119.1(6) . yes
C(101) C(102) C(103) 120.6(6) . yes
C(102) C(103) C(104) 119.4(8) . yes
C(103) C(104) C(105) 120.6(8) . yes
C(104) C(105) C(106) 120.2(6) . yes
C(101) C(106) C(105) 120.1(7) . yes
C(112) C(111) C(116) 114.5(7) . yes
C(112) C(111) B(1) 121.3(7) . yes
C(116) C(111) B(1) 124.1(7) . yes
C(111) C(112) C(113) 122.6(8) . yes
C(112) C(113) C(114) 120.6(9) . yes
C(113) C(114) C(115) 119.8(9) . yes
C(114) C(115) C(116) 120.6(10) . yes
C(111) C(116) C(115) 121.8(9) . yes
C(122) C(121) C(126) 114.6(6) . yes
C(122) C(121) B(1) 122.5(6) . yes
C(126) C(121) B(1) 122.6(7) . yes
C(121) C(122) C(123) 124.0(7) . yes
C(122) C(123) C(124) 118.6(8) . yes
C(123) C(124) C(125) 119.3(6) . yes
C(124) C(125) C(126) 121.9(7) . yes
C(121) C(126) C(125) 121.7(7) . yes
C(132) C(131) C(136) 115.4(7) . yes
C(132) C(131) B(1) 122.0(6) . yes
C(136) C(131) B(1) 122.5(7) . yes
C(131) C(132) C(133) 121.4(7) . yes
C(132) C(133) C(134) 121.2(9) . yes
C(133) C(134) C(135) 118.8(9) . yes
C(134) C(135) C(136) 120.3(7) . yes
C(131) C(136) C(135) 122.9(8) . yes
C(142) C(141) C(146) 113.7(7) . yes
C(142) C(141) B(1) 123.5(7) . yes
C(146) C(141) B(1) 122.3(5) . yes
C(141) C(142) C(143) 123.2(9) . yes
C(142) C(143) C(144) 122.2(7) . yes
C(143) C(144) C(145) 117.9(9) . yes
C(144) C(145) C(146) 119.9(9) . yes
C(141) C(146) C(145) 123.0(6) . yes
Cl(1) C(151) Cl(2) 107(1) . yes
Cl(3) C(152) Cl(4) 99.9(8) . yes
Cl(3) C(152) Cl(4A) 118.1(8) . yes
Cl(4) C(152) Cl(4A) 38.3(6) . yes
C(153) C(153) C(154) 81.6(9) 2_666 yes
C(111) B(1) C(121) 108.7(5) . yes
C(111) B(1) C(131) 110.2(6) . yes
C(111) B(1) C(141) 107.1(6) . yes
C(121) B(1) C(131) 108.0(6) . yes
C(121) B(1) C(141) 112.8(6) . yes
C(131) B(1) C(141) 110.0(5) . yes
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
Rh(1) Rh(3) 2.9083(9) . yes
Rh(1) Rh(4) 2.8890(7) . yes
Rh(1) P(1) 2.259(2) . yes
Rh(1) N(1) 2.030(6) . yes
Rh(1) C(1) 1.832(9) . yes
Rh(2) Rh(4) 2.8969(8) . yes
Rh(2) P(2) 2.238(2) . yes
Rh(2) N(2) 2.037(6) . yes
Rh(2) C(2) 1.838(8) . yes
Rh(3) P(3) 2.238(2) . yes
Rh(3) N(3) 2.020(6) . yes
Rh(3) C(3) 1.827(8) . yes
Rh(4) P(4) 2.256(2) . yes
Rh(4) N(4) 2.020(6) . yes
Rh(4) C(4) 1.856(9) . yes
Cl(1) C(151) 1.70(3) . yes
Cl(2) C(151) 1.78(3) . yes
Cl(3) C(152) 1.73(2) . yes
Cl(4) Cl(4A) 1.17(2) . yes
Cl(4) C(152) 1.87(2) . yes
Cl(4A) C(152) 1.62(2) . yes
P(1) C(14) 1.871(8) . yes
P(1) C(31) 1.812(6) . yes
P(1) C(41) 1.804(7) . yes
P(2) C(15) 1.854(9) . yes
P(2) C(51) 1.826(7) . yes
P(2) C(61) 1.821(6) . yes
P(3) C(24) 1.865(8) . yes
P(3) C(71) 1.837(7) . yes
P(3) C(81) 1.808(5) . yes
P(4) C(25) 1.859(7) . yes
P(4) C(91) 1.803(6) . yes
P(4) C(101) 1.811(7) . yes
O(1) C(1) 1.14(1) . yes
O(2) C(2) 1.15(1) . yes
O(3) C(3) 1.15(1) . yes
O(4) C(4) 1.12(1) . yes
N(1) N(2) 1.333(7) . yes
N(1) C(11) 1.34(1) . yes
N(2) C(13) 1.317(10) . yes
N(3) N(4) 1.344(6) . yes
N(3) C(21) 1.350(9) . yes
N(4) C(23) 1.353(9) . yes
C(11) C(12) 1.392(9) . yes
C(11) C(14) 1.502(9) . yes
C(12) C(13) 1.38(1) . yes
C(13) C(15) 1.511(9) . yes
C(21) C(22) 1.387(10) . yes
C(21) C(24) 1.499(9) . yes
C(22) C(23) 1.391(10) . yes
C(23) C(25) 1.499(8) . yes
C(31) C(32) 1.37(1) . yes
C(31) C(36) 1.36(1) . yes
C(32) C(33) 1.38(1) . yes
C(33) C(34) 1.35(2) . yes
C(34) C(35) 1.38(2) . yes
C(35) C(36) 1.39(1) . yes
C(41) C(42) 1.38(1) . yes
C(41) C(46) 1.39(1) . yes
C(42) C(43) 1.41(1) . yes
C(43) C(44) 1.37(1) . yes
C(44) C(45) 1.38(2) . yes
C(45) C(46) 1.38(1) . yes
C(51) C(52) 1.38(1) . yes
C(51) C(56) 1.41(1) . yes
C(52) C(53) 1.39(1) . yes
C(53) C(54) 1.37(1) . yes
C(54) C(55) 1.37(1) . yes
C(55) C(56) 1.39(1) . yes
C(61) C(62) 1.37(1) . yes
C(61) C(66) 1.38(1) . yes
C(62) C(63) 1.381(9) . yes
C(63) C(64) 1.36(1) . yes
C(64) C(65) 1.37(1) . yes
C(65) C(66) 1.38(1) . yes
C(71) C(72) 1.38(1) . yes
C(71) C(76) 1.384(9) . yes
C(72) C(73) 1.39(1) . yes
C(73) C(74) 1.41(1) . yes
C(74) C(75) 1.35(2) . yes
C(75) C(76) 1.38(1) . yes
C(81) C(82) 1.42(1) . yes
C(81) C(86) 1.38(1) . yes
C(82) C(83) 1.385(8) . yes
C(83) C(84) 1.37(1) . yes
C(84) C(85) 1.37(1) . yes
C(85) C(86) 1.378(8) . yes
C(91) C(92) 1.40(1) . yes
C(91) C(96) 1.398(10) . yes
C(92) C(93) 1.38(1) . yes
C(93) C(94) 1.37(1) . yes
C(94) C(95) 1.36(1) . yes
C(95) C(96) 1.39(1) . yes
C(101) C(102) 1.38(1) . yes
C(101) C(106) 1.399(9) . yes
C(102) C(103) 1.40(1) . yes
C(103) C(104) 1.38(1) . yes
C(104) C(105) 1.37(1) . yes
C(105) C(106) 1.38(1) . yes
C(111) C(112) 1.41(1) . yes
C(111) C(116) 1.40(1) . yes
C(111) B(1) 1.66(1) . yes
C(112) C(113) 1.37(1) . yes
C(113) C(114) 1.37(2) . yes
C(114) C(115) 1.34(2) . yes
C(115) C(116) 1.40(1) . yes
C(121) C(122) 1.40(1) . yes
C(121) C(126) 1.40(1) . yes
C(121) B(1) 1.641(9) . yes
C(122) C(123) 1.401(9) . yes
C(123) C(124) 1.38(1) . yes
C(124) C(125) 1.37(1) . yes
C(125) C(126) 1.389(9) . yes
C(131) C(132) 1.41(1) . yes
C(131) C(136) 1.386(10) . yes
C(131) B(1) 1.67(1) . yes
C(132) C(133) 1.39(1) . yes
C(133) C(134) 1.37(1) . yes
C(134) C(135) 1.36(2) . yes
C(135) C(136) 1.39(1) . yes
C(141) C(142) 1.402(8) . yes
C(141) C(146) 1.39(1) . yes
C(141) B(1) 1.63(1) . yes
C(142) C(143) 1.38(1) . yes
C(143) C(144) 1.34(2) . yes
C(144) C(145) 1.39(1) . yes
C(145) C(146) 1.41(1) . yes
C(153) C(153) 2.33(3) 2_666 yes
C(153) C(154) 1.75(2) . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Rh(1) Rh(3) 2.9083(9) .
Rh(1) Rh(4) 2.8890(7) .
Rh(2) Rh(4) 2.8969(8) .
Cl(2) Cl(4A) 3.36(1) 2_666
Cl(2) O(1) 3.39(1) 1_455
Cl(2) Cl(4) 3.55(1) 2_666
Cl(4A) C(154) 3.13(2) 2_666
O(1) C(24) 3.24(1) 2_765
O(1) C(22) 3.500(10) 2_765
O(2) C(144) 3.318(9) 1_554
O(2) C(143) 3.56(1) 1_554
O(3) C(105) 3.13(1) 1_556
O(3) C(84) 3.388(9) 2_766
O(3) C(83) 3.436(8) 2_766
O(3) C(104) 3.49(1) 1_556
O(4) C(12) 3.31(1) 2_755
O(4) C(125) 3.467(9) 2_655
O(4) C(14) 3.48(1) 2_755
C(43) C(151) 3.55(2) 1_655
C(44) C(62) 3.60(1) 2_755
C(45) C(63) 3.54(1) 2_755
C(45) C(62) 3.57(1) 2_755
C(52) C(145) 3.59(1) 2_656
C(62) C(63) 3.31(1) 2_655
C(63) C(63) 3.44(2) 2_655
C(93) C(144) 3.48(1) 1_554
C(93) C(145) 3.56(1) 1_554
C(103) C(124) 3.54(1) 1_654
C(105) C(123) 3.51(1) 2_655
C(112) C(152) 3.53(1) .
C(113) C(152) 3.53(1) .
C(134) C(151) 3.39(3) 1_556
C(135) C(151) 3.41(3) 1_556
