#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/57/4075778.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_4075778
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_moiety         'C71 H59 N4 O5 P4 Rh4 '
_chemical_formula_sum            'C71 H59 N4 O5 P4 Rh4'
_chemical_formula_weight         1583.79
_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                105.141(5)
_cell_angle_beta                 107.05(1)
_cell_angle_gamma                105.634(8)
_cell_formula_units_Z            2
_cell_length_a                   14.221(2)
_cell_length_b                   21.678(2)
_cell_length_c                   12.315(2)
_cell_measurement_reflns_used    12255
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.6
_cell_volume                     3248.0(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    SHELXS86
_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       17
_diffrn_reflns_limit_h_min       12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19331
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.619
_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         1.04
_refine_diff_density_min         -2.32
_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   0.984
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     793
_refine_ls_number_reflns         7331
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.0180
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1253P)²+21.1716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                7331
_reflns_number_total             12182
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            om049427vsi20040726_024341.cif
_cod_data_source_block           compound_11
_cod_original_cell_volume        3248.2(7)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C71 H59 N4 O5 P4 Rh4 '
_cod_database_code               4075778
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
Rh(1) Rh 0.64730(7) 0.23056(4) 0.23572(8) 0.0341(2) Uani 1.00 d
Rh(2) Rh 0.75152(7) 0.14465(4) 0.43252(8) 0.0333(2) Uani 1.00 d
Rh(3) Rh 0.88157(7) 0.24106(4) 0.33232(8) 0.0342(2) Uani 1.00 d
Rh(4) Rh 0.75967(7) 0.31563(4) 0.52760(8) 0.0334(2) Uani 1.00 d
P(1) P 0.5133(2) 0.2011(2) 0.0612(3) 0.0369(6) Uani 1.00 d
P(2) P 0.7119(2) 0.0380(1) 0.4278(3) 0.0352(6) Uani 1.00 d
P(3) P 1.0227(2) 0.2777(1) 0.2914(3) 0.0360(6) Uani 1.00 d
P(4) P 0.7935(2) 0.4184(1) 0.6585(3) 0.0371(6) Uani 1.00 d
O(0) O 0.7585(6) 0.2328(3) 0.3943(6) 0.034(2) Uani 1.00 d
O(1) O 0.7552(7) 0.3666(4) 0.2283(9) 0.057(2) Uani 1.00 d
O(2) O 0.9634(7) 0.2027(5) 0.6387(9) 0.066(3) Uani 1.00 d
O(3) O 0.7909(8) 0.1046(5) 0.1268(9) 0.060(3) Uani 1.00 d
O(4) O 0.5373(7) 0.2587(6) 0.5032(9) 0.067(3) Uani 1.00 d
N(1) N 0.5706(8) 0.1325(4) 0.2137(8) 0.037(2) Uani 1.00 d
N(2) N 0.6092(7) 0.0991(5) 0.2833(8) 0.036(2) Uani 1.00 d
N(3) N 0.9506(7) 0.3368(5) 0.4630(9) 0.038(2) Uani 1.00 d
N(4) N 0.9086(7) 0.3639(4) 0.5374(8) 0.033(2) Uani 1.00 d
C(1) C 0.7153(10) 0.3148(6) 0.236(1) 0.044(3) Uani 1.00 d
C(2) C 0.881(1) 0.1811(6) 0.561(1) 0.047(3) Uani 1.00 d
C(3) C 0.8227(9) 0.1564(6) 0.208(1) 0.044(3) Uani 1.00 d
C(4) C 0.6239(9) 0.2794(6) 0.5145(10) 0.042(3) Uani 1.00 d
C(11) C 0.4845(9) 0.0842(6) 0.116(1) 0.039(3) Uani 1.00 d
C(12) C 0.4695(9) 0.0192(6) 0.1236(10) 0.037(2) Uani 1.00 d
C(13) C 0.5508(9) 0.0319(5) 0.2314(9) 0.034(2) Uani 1.00 d
C(14) C 0.4275(10) 0.1107(6) 0.027(1) 0.045(3) Uani 1.00 d
C(15) C 0.5754(10) -0.0125(6) 0.304(1) 0.041(3) Uani 1.00 d
C(21) C 1.0407(9) 0.3866(6) 0.483(1) 0.039(3) Uani 1.00 d
C(22) C 1.0562(9) 0.4481(5) 0.571(1) 0.039(3) Uani 1.00 d
C(23) C 0.9708(9) 0.4310(6) 0.604(1) 0.037(2) Uani 1.00 d
C(24) C 1.1011(9) 0.3671(6) 0.405(1) 0.043(3) Uani 1.00 d
C(25) C 0.934(1) 0.4698(6) 0.693(1) 0.049(3) Uani 1.00 d
C(31) C 0.5467(9) 0.1959(6) -0.073(1) 0.035(2) Uani 1.00 d
C(32) C 0.491(1) 0.2079(6) -0.173(1) 0.045(3) Uani 1.00 d
C(33) C 0.523(1) 0.2000(7) -0.271(1) 0.060(4) Uani 1.00 d
C(34) C 0.609(1) 0.1838(7) -0.270(1) 0.051(3) Uani 1.00 d
C(35) C 0.667(1) 0.1735(7) -0.168(1) 0.053(3) Uani 1.00 d
C(36) C 0.634(1) 0.1793(7) -0.070(1) 0.051(3) Uani 1.00 d
C(41) C 0.4225(10) 0.2460(6) 0.0468(10) 0.040(3) Uani 1.00 d
C(42) C 0.462(1) 0.3169(7) 0.118(1) 0.060(4) Uani 1.00 d
C(43) C 0.396(2) 0.3527(10) 0.105(2) 0.089(6) Uani 1.00 d
C(44) C 0.288(2) 0.3207(9) 0.026(2) 0.076(5) Uani 1.00 d
C(45) C 0.251(1) 0.2521(9) -0.041(2) 0.070(4) Uani 1.00 d
C(46) C 0.317(1) 0.2142(8) -0.034(1) 0.058(4) Uani 1.00 d
C(51) C 0.7936(9) -0.0085(6) 0.384(1) 0.038(2) Uani 1.00 d
C(52) C 0.879(1) 0.0238(7) 0.358(1) 0.047(3) Uani 1.00 d
C(53) C 0.940(1) -0.0115(8) 0.326(1) 0.059(4) Uani 1.00 d
C(54) C 0.921(1) -0.0779(8) 0.327(1) 0.055(3) Uani 1.00 d
C(55) C 0.840(1) -0.1073(7) 0.354(1) 0.056(3) Uani 1.00 d
C(56) C 0.777(1) -0.0748(6) 0.384(1) 0.046(3) Uani 1.00 d
C(61) C 0.7061(10) 0.0162(6) 0.558(1) 0.040(3) Uani 1.00 d
C(62) C 0.622(1) -0.0348(6) 0.558(1) 0.046(3) Uani 1.00 d
C(63) C 0.629(1) -0.0503(6) 0.661(1) 0.044(3) Uani 1.00 d
C(64) C 0.716(1) -0.0141(8) 0.766(1) 0.057(3) Uani 1.00 d
C(65) C 0.799(1) 0.0376(9) 0.773(1) 0.068(4) Uani 1.00 d
C(66) C 0.794(1) 0.0543(8) 0.668(1) 0.058(4) Uani 1.00 d
C(71) C 0.9960(9) 0.2864(6) 0.144(1) 0.041(3) Uani 1.00 d
C(72) C 0.957(1) 0.3360(6) 0.120(1) 0.046(3) Uani 1.00 d
C(73) C 0.929(1) 0.3415(7) 0.006(1) 0.061(4) Uani 1.00 d
C(74) C 0.940(1) 0.2964(9) -0.087(1) 0.064(4) Uani 1.00 d
C(75) C 0.977(1) 0.2474(9) -0.067(1) 0.064(4) Uani 1.00 d
C(76) C 1.004(1) 0.2410(7) 0.045(1) 0.055(3) Uani 1.00 d
C(81) C 1.1220(9) 0.2393(5) 0.306(1) 0.039(3) Uani 1.00 d
C(82) C 1.2117(10) 0.2662(6) 0.283(1) 0.045(3) Uani 1.00 d
C(83) C 1.292(1) 0.2407(7) 0.303(2) 0.061(4) Uani 1.00 d
C(84) C 1.282(1) 0.1863(8) 0.345(2) 0.068(4) Uani 1.00 d
C(85) C 1.192(1) 0.1594(7) 0.366(1) 0.060(4) Uani 1.00 d
C(86) C 1.1128(10) 0.1857(7) 0.349(1) 0.051(3) Uani 1.00 d
C(91) C 0.7210(9) 0.4673(6) 0.592(1) 0.039(3) Uani 1.00 d
C(92) C 0.701(1) 0.4561(7) 0.468(1) 0.052(3) Uani 1.00 d
C(93) C 0.652(1) 0.4943(8) 0.416(1) 0.058(4) Uani 1.00 d
C(94) C 0.621(1) 0.5402(8) 0.480(2) 0.069(5) Uani 1.00 d
C(95) C 0.639(1) 0.5515(7) 0.603(2) 0.061(4) Uani 1.00 d
C(96) C 0.688(1) 0.5144(7) 0.658(1) 0.054(3) Uani 1.00 d
C(101) C 0.7878(10) 0.4337(6) 0.808(1) 0.043(3) Uani 1.00 d
C(102) C 0.846(1) 0.4981(6) 0.904(1) 0.046(3) Uani 1.00 d
C(103) C 0.839(1) 0.5072(8) 1.018(1) 0.065(4) Uani 1.00 d
C(104) C 0.770(1) 0.4554(9) 1.033(1) 0.067(4) Uani 1.00 d
C(105) C 0.713(1) 0.3938(8) 0.941(1) 0.063(4) Uani 1.00 d
C(106) C 0.719(1) 0.3813(7) 0.830(1) 0.052(3) Uani 1.00 d
C(111) C 0.427(2) 0.355(1) 0.734(2) 0.097(6) Uani 1.00 d
C(112) C 0.441(2) 0.414(1) 0.822(2) 0.116(9) Uani 1.00 d
C(113) C 0.361(2) 0.428(1) 0.833(2) 0.12(1) Uani 1.00 d
C(114) C 0.256(2) 0.385(1) 0.761(2) 0.106(8) Uani 1.00 d
C(115) C 0.241(2) 0.325(1) 0.672(2) 0.087(6) Uani 1.00 d
C(116) C 0.323(2) 0.3123(10) 0.657(2) 0.086(6) Uani 1.00 d
C(121) C 0.066(1) 0.0671(8) 1.041(2) 0.073(5) Uani 1.00 d
C(122) C 0.085(1) 0.015(1) 0.971(1) 0.071(5) Uani 1.00 d
C(123) C 0.020(1) -0.051(1) 0.930(2) 0.086(6) Uani 1.00 d
H(1) H 0.4153 -0.0247 0.0675 0.0437 Uiso 1.00 calc
H(2) H 0.3616 0.1100 0.0359 0.0565 Uiso 1.00 calc
H(3) H 0.4107 0.0822 -0.0540 0.0565 Uiso 1.00 calc
H(4) H 0.5732 -0.0554 0.2511 0.0476 Uiso 1.00 calc
H(5) H 0.5238 -0.0250 0.3383 0.0476 Uiso 1.00 calc
H(6) H 1.1129 0.4922 0.6010 0.0450 Uiso 1.00 calc
H(7) H 1.1692 0.3695 0.4562 0.0502 Uiso 1.00 calc
H(8) H 1.1146 0.3983 0.3636 0.0502 Uiso 1.00 calc
H(9) H 0.9385 0.5135 0.6862 0.0584 Uiso 1.00 calc
H(10) H 0.9769 0.4778 0.7747 0.0584 Uiso 1.00 calc
H(11) H 0.4302 0.2209 -0.1750 0.0522 Uiso 1.00 calc
H(12) H 0.4826 0.2075 -0.3418 0.0718 Uiso 1.00 calc
H(13) H 0.6281 0.1779 -0.3398 0.0588 Uiso 1.00 calc
H(14) H 0.7304 0.1631 -0.1646 0.0618 Uiso 1.00 calc
H(15) H 0.6736 0.1719 0.0013 0.0634 Uiso 1.00 calc
H(16) H 0.5360 0.3406 0.1711 0.0712 Uiso 1.00 calc
H(17) H 0.4252 0.4022 0.1569 0.1058 Uiso 1.00 calc
H(18) H 0.2433 0.3466 0.0202 0.0892 Uiso 1.00 calc
H(19) H 0.1750 0.2290 -0.0955 0.0858 Uiso 1.00 calc
H(20) H 0.2894 0.1650 -0.0854 0.0714 Uiso 1.00 calc
H(21) H 0.8939 0.0714 0.3629 0.0551 Uiso 1.00 calc
H(22) H 0.9969 0.0095 0.3026 0.0715 Uiso 1.00 calc
H(23) H 0.9666 -0.1021 0.3096 0.0680 Uiso 1.00 calc
H(24) H 0.8249 -0.1547 0.3508 0.0672 Uiso 1.00 calc
H(25) H 0.7192 -0.0971 0.4055 0.0527 Uiso 1.00 calc
H(26) H 0.5587 -0.0606 0.4838 0.0539 Uiso 1.00 calc
H(27) H 0.5711 -0.0877 0.6558 0.0518 Uiso 1.00 calc
H(28) H 0.7148 -0.0253 0.8376 0.0716 Uiso 1.00 calc
H(29) H 0.8613 0.0627 0.8490 0.0827 Uiso 1.00 calc
H(30) H 0.8530 0.0919 0.6712 0.0705 Uiso 1.00 calc
H(31) H 0.9452 0.3671 0.1839 0.0554 Uiso 1.00 calc
H(32) H 0.9068 0.3777 -0.0063 0.0778 Uiso 1.00 calc
H(33) H 0.9184 0.2991 -0.1675 0.0744 Uiso 1.00 calc
H(34) H 0.9853 0.2162 -0.1341 0.0742 Uiso 1.00 calc
H(35) H 1.0286 0.2053 0.0565 0.0656 Uiso 1.00 calc
H(36) H 1.2187 0.3037 0.2543 0.0567 Uiso 1.00 calc
H(37) H 1.3538 0.2587 0.2868 0.0729 Uiso 1.00 calc
H(38) H 1.3356 0.1679 0.3613 0.0810 Uiso 1.00 calc
H(39) H 1.1839 0.1203 0.3936 0.0699 Uiso 1.00 calc
H(40) H 1.0514 0.1672 0.3673 0.0603 Uiso 1.00 calc
H(41) H 0.7208 0.4225 0.4219 0.0620 Uiso 1.00 calc
H(42) H 0.6383 0.4880 0.3307 0.0719 Uiso 1.00 calc
H(43) H 0.5849 0.5652 0.4396 0.0845 Uiso 1.00 calc
H(44) H 0.6186 0.5852 0.6494 0.0749 Uiso 1.00 calc
H(45) H 0.6995 0.5204 0.7425 0.0643 Uiso 1.00 calc
H(46) H 0.8927 0.5347 0.8914 0.0536 Uiso 1.00 calc
H(47) H 0.8817 0.5508 1.0859 0.0767 Uiso 1.00 calc
H(48) H 0.7610 0.4620 1.1108 0.0815 Uiso 1.00 calc
H(49) H 0.6671 0.3570 0.9530 0.0739 Uiso 1.00 calc
H(50) H 0.6767 0.3367 0.7648 0.0616 Uiso 1.00 calc
H(51) H 0.4876 0.3432 0.7258 0.1166 Uiso 1.00 calc
H(52) H 0.5124 0.4455 0.8777 0.1345 Uiso 1.00 calc
H(53) H 0.3782 0.4728 0.8948 0.1434 Uiso 1.00 calc
H(54) H 0.1972 0.3962 0.7750 0.1256 Uiso 1.00 calc
H(55) H 0.1700 0.2907 0.6195 0.1014 Uiso 1.00 calc
H(56) H 0.3093 0.2712 0.5901 0.0995 Uiso 1.00 calc
H(57) H 0.1139 0.1148 1.0674 0.0882 Uiso 1.00 calc
H(58) H 0.1464 0.0253 0.9499 0.0831 Uiso 1.00 calc
H(59) H 0.0337 -0.0872 0.8790 0.0989 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)
;
Rh Rh -1.118 0.919
;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)
;
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
P(1) Rh(1) O(0) 165.9(2) . . yes
P(1) Rh(1) N(1) 81.5(3) . . yes
P(1) Rh(1) C(1) 93.9(4) . . yes
O(0) Rh(1) N(1) 84.6(3) . . yes
O(0) Rh(1) C(1) 99.9(4) . . yes
N(1) Rh(1) C(1) 172.7(5) . . yes
P(2) Rh(2) O(0) 165.7(2) . . yes
P(2) Rh(2) N(2) 81.7(3) . . yes
P(2) Rh(2) C(2) 96.1(5) . . yes
O(0) Rh(2) N(2) 84.4(3) . . yes
O(0) Rh(2) C(2) 97.7(5) . . yes
N(2) Rh(2) C(2) 176.5(6) . . yes
P(3) Rh(3) O(0) 165.5(2) . . yes
P(3) Rh(3) N(3) 82.1(3) . . yes
P(3) Rh(3) C(3) 94.9(5) . . yes
O(0) Rh(3) N(3) 84.1(4) . . yes
O(0) Rh(3) C(3) 98.7(5) . . yes
N(3) Rh(3) C(3) 176.5(6) . . yes
P(4) Rh(4) O(0) 165.5(2) . . yes
P(4) Rh(4) N(4) 82.3(3) . . yes
P(4) Rh(4) C(4) 94.5(4) . . yes
O(0) Rh(4) N(4) 84.0(3) . . yes
O(0) Rh(4) C(4) 98.7(4) . . yes
N(4) Rh(4) C(4) 174.3(6) . . yes
Rh(1) P(1) C(14) 105.2(4) . . yes
Rh(1) P(1) C(31) 116.1(4) . . yes
Rh(1) P(1) C(41) 121.7(3) . . yes
C(14) P(1) C(31) 104.3(5) . . yes
C(14) P(1) C(41) 104.1(6) . . yes
C(31) P(1) C(41) 103.5(6) . . yes
Rh(2) P(2) C(15) 105.5(4) . . yes
Rh(2) P(2) C(51) 117.5(4) . . yes
Rh(2) P(2) C(61) 122.5(4) . . yes
C(15) P(2) C(51) 104.4(5) . . yes
C(15) P(2) C(61) 105.4(6) . . yes
C(51) P(2) C(61) 99.7(7) . . yes
Rh(3) P(3) C(24) 105.5(5) . . yes
Rh(3) P(3) C(71) 115.1(4) . . yes
Rh(3) P(3) C(81) 123.3(5) . . yes
C(24) P(3) C(71) 104.7(6) . . yes
C(24) P(3) C(81) 102.0(5) . . yes
C(71) P(3) C(81) 104.1(7) . . yes
Rh(4) P(4) C(25) 105.1(5) . . yes
Rh(4) P(4) C(91) 114.0(3) . . yes
Rh(4) P(4) C(101) 124.0(5) . . yes
C(25) P(4) C(91) 102.7(6) . . yes
C(25) P(4) C(101) 103.8(6) . . yes
C(91) P(4) C(101) 104.9(7) . . yes
Rh(1) O(0) Rh(2) 121.8(3) . . yes
Rh(1) O(0) Rh(3) 96.0(4) . . yes
Rh(1) O(0) Rh(4) 101.2(4) . . yes
Rh(2) O(0) Rh(3) 98.4(4) . . yes
Rh(2) O(0) Rh(4) 117.0(4) . . yes
Rh(3) O(0) Rh(4) 122.0(3) . . yes
Rh(1) N(1) N(2) 124.8(6) . . yes
Rh(1) N(1) C(11) 127.4(9) . . yes
N(2) N(1) C(11) 106.6(9) . . yes
Rh(2) N(2) N(1) 123.7(6) . . yes
Rh(2) N(2) C(13) 125.4(9) . . yes
N(1) N(2) C(13) 110.2(8) . . yes
Rh(3) N(3) N(4) 125.5(7) . . yes
Rh(3) N(3) C(21) 126.9(9) . . yes
N(4) N(3) C(21) 107.4(9) . . yes
Rh(4) N(4) N(3) 124.0(5) . . yes
Rh(4) N(4) C(23) 125.3(9) . . yes
N(3) N(4) C(23) 109.8(10) . . yes
Rh(1) C(1) O(1) 175(1) . . yes
Rh(2) C(2) O(2) 177(1) . . yes
Rh(3) C(3) O(3) 175(1) . . yes
Rh(4) C(4) O(4) 176(1) . . yes
N(1) C(11) C(12) 109(1) . . yes
N(1) C(11) C(14) 115(1) . . yes
C(12) C(11) C(14) 134.8(8) . . yes
C(11) C(12) C(13) 104.2(8) . . yes
N(2) C(13) C(12) 109(1) . . yes
N(2) C(13) C(15) 117.4(8) . . yes
C(12) C(13) C(15) 133.0(9) . . yes
P(1) C(14) C(11) 108.9(7) . . yes
P(2) C(15) C(13) 107.5(7) . . yes
N(3) C(21) C(22) 110(1) . . yes
N(3) C(21) C(24) 116.3(9) . . yes
C(22) C(21) C(24) 133(1) . . yes
C(21) C(22) C(23) 103.9(9) . . yes
N(4) C(23) C(22) 108(1) . . yes
N(4) C(23) C(25) 116(1) . . yes
C(22) C(23) C(25) 134.9(9) . . yes
P(3) C(24) C(21) 109.1(8) . . yes
P(4) C(25) C(23) 109.4(7) . . yes
P(1) C(31) C(32) 124(1) . . yes
P(1) C(31) C(36) 115(1) . . yes
C(32) C(31) C(36) 119(1) . . yes
C(31) C(32) C(33) 118(1) . . yes
C(32) C(33) C(34) 122(1) . . yes
C(33) C(34) C(35) 119(1) . . yes
C(34) C(35) C(36) 119(1) . . yes
C(31) C(36) C(35) 120(1) . . yes
P(1) C(41) C(42) 118.2(10) . . yes
P(1) C(41) C(46) 122(1) . . yes
C(42) C(41) C(46) 118(1) . . yes
C(41) C(42) C(43) 119(1) . . yes
C(42) C(43) C(44) 122(1) . . yes
C(43) C(44) C(45) 117(2) . . yes
C(44) C(45) C(46) 121(1) . . yes
C(41) C(46) C(45) 120(1) . . yes
P(2) C(51) C(52) 120(1) . . yes
P(2) C(51) C(56) 121(1) . . yes
C(52) C(51) C(56) 118(1) . . yes
C(51) C(52) C(53) 120(1) . . yes
C(52) C(53) C(54) 119(1) . . yes
C(53) C(54) C(55) 118(1) . . yes
C(54) C(55) C(56) 122(1) . . yes
C(51) C(56) C(55) 119(1) . . yes
P(2) C(61) C(62) 125.5(8) . . yes
P(2) C(61) C(66) 116(1) . . yes
C(62) C(61) C(66) 118(1) . . yes
C(61) C(62) C(63) 120(1) . . yes
C(62) C(63) C(64) 120(1) . . yes
C(63) C(64) C(65) 121(1) . . yes
C(64) C(65) C(66) 119(1) . . yes
C(61) C(66) C(65) 119(1) . . yes
P(3) C(71) C(72) 120(1) . . yes
P(3) C(71) C(76) 123(1) . . yes
C(72) C(71) C(76) 116(1) . . yes
C(71) C(72) C(73) 122(1) . . yes
C(72) C(73) C(74) 119(1) . . yes
C(73) C(74) C(75) 119(1) . . yes
C(74) C(75) C(76) 121(1) . . yes
C(71) C(76) C(75) 120(1) . . yes
P(3) C(81) C(82) 120(1) . . yes
P(3) C(81) C(86) 119(1) . . yes
C(82) C(81) C(86) 119(1) . . yes
C(81) C(82) C(83) 121(1) . . yes
C(82) C(83) C(84) 118(1) . . yes
C(83) C(84) C(85) 119(1) . . yes
C(84) C(85) C(86) 121(1) . . yes
C(81) C(86) C(85) 119(1) . . yes
P(4) C(91) C(92) 116(1) . . yes
P(4) C(91) C(96) 123(1) . . yes
C(92) C(91) C(96) 119(1) . . yes
C(91) C(92) C(93) 118(1) . . yes
C(92) C(93) C(94) 122(1) . . yes
C(93) C(94) C(95) 120(1) . . yes
C(94) C(95) C(96) 119(1) . . yes
C(91) C(96) C(95) 120(1) . . yes
P(4) C(101) C(102) 121(1) . . yes
P(4) C(101) C(106) 120.3(8) . . yes
C(102) C(101) C(106) 118(1) . . yes
C(101) C(102) C(103) 118(1) . . yes
C(102) C(103) C(104) 120(1) . . yes
C(103) C(104) C(105) 119(1) . . yes
C(104) C(105) C(106) 121(1) . . yes
C(101) C(106) C(105) 120(1) . . yes
C(112) C(111) C(116) 115(2) . . yes
C(111) C(112) C(113) 121(1) . . yes
C(112) C(113) C(114) 123(2) . . yes
C(113) C(114) C(115) 115(2) . . yes
C(114) C(115) C(116) 120(1) . . yes
C(111) C(116) C(115) 122(1) . . yes
C(122) C(121) C(123) 119(1) . 2_557 yes
C(121) C(122) C(123) 121(1) . . yes
C(121) C(123) C(122) 119(1) 2_557 . 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) P(1) 2.210(3) . yes
Rh(1) O(0) 2.101(8) . yes
Rh(1) N(1) 2.014(9) . yes
Rh(1) C(1) 1.82(1) . yes
Rh(2) P(2) 2.208(3) . yes
Rh(2) O(0) 2.069(8) . yes
Rh(2) N(2) 2.059(7) . yes
Rh(2) C(2) 1.84(1) . yes
Rh(3) P(3) 2.204(4) . yes
Rh(3) O(0) 2.089(9) . yes
Rh(3) N(3) 2.023(8) . yes
Rh(3) C(3) 1.83(1) . yes
Rh(4) P(4) 2.210(3) . yes
Rh(4) O(0) 2.085(8) . yes
Rh(4) N(4) 2.046(9) . yes
Rh(4) C(4) 1.82(1) . yes
P(1) C(14) 1.87(1) . yes
P(1) C(31) 1.84(1) . yes
P(1) C(41) 1.81(2) . yes
P(2) C(15) 1.88(1) . yes
P(2) C(51) 1.83(1) . yes
P(2) C(61) 1.81(2) . yes
P(3) C(24) 1.860(10) . yes
P(3) C(71) 1.82(1) . yes
P(3) C(81) 1.81(1) . yes
P(4) C(25) 1.86(1) . yes
P(4) C(91) 1.85(1) . yes
P(4) C(101) 1.82(2) . yes
O(1) C(1) 1.15(2) . yes
O(2) C(2) 1.15(1) . yes
O(3) C(3) 1.16(1) . yes
O(4) C(4) 1.14(2) . yes
N(1) N(2) 1.35(2) . yes
N(1) C(11) 1.35(1) . yes
N(2) C(13) 1.33(1) . yes
N(3) N(4) 1.33(2) . yes
N(3) C(21) 1.34(1) . yes
N(4) C(23) 1.35(1) . yes
C(11) C(12) 1.40(2) . yes
C(11) C(14) 1.50(2) . yes
C(12) C(13) 1.38(1) . yes
C(13) C(15) 1.51(2) . yes
C(21) C(22) 1.39(2) . yes
C(21) C(24) 1.52(2) . yes
C(22) C(23) 1.39(2) . yes
C(23) C(25) 1.51(2) . yes
C(31) C(32) 1.38(2) . yes
C(31) C(36) 1.38(2) . yes
C(32) C(33) 1.39(2) . yes
C(33) C(34) 1.36(3) . yes
C(34) C(35) 1.39(2) . yes
C(35) C(36) 1.40(2) . yes
C(41) C(42) 1.41(2) . yes
C(41) C(46) 1.39(2) . yes
C(42) C(43) 1.38(3) . yes
C(43) C(44) 1.40(3) . yes
C(44) C(45) 1.36(2) . yes
C(45) C(46) 1.40(3) . yes
C(51) C(52) 1.39(2) . yes
C(51) C(56) 1.39(2) . yes
C(52) C(53) 1.38(3) . yes
C(53) C(54) 1.40(3) . yes
C(54) C(55) 1.33(2) . yes
C(55) C(56) 1.36(2) . yes
C(61) C(62) 1.39(2) . yes
C(61) C(66) 1.40(2) . yes
C(62) C(63) 1.38(2) . yes
C(63) C(64) 1.36(2) . yes
C(64) C(65) 1.35(2) . yes
C(65) C(66) 1.41(3) . yes
C(71) C(72) 1.40(2) . yes
C(71) C(76) 1.40(2) . yes
C(72) C(73) 1.38(2) . yes
C(73) C(74) 1.37(2) . yes
C(74) C(75) 1.35(3) . yes
C(75) C(76) 1.38(2) . yes
C(81) C(82) 1.39(2) . yes
C(81) C(86) 1.39(2) . yes
C(82) C(83) 1.39(2) . yes
C(83) C(84) 1.39(3) . yes
C(84) C(85) 1.38(3) . yes
C(85) C(86) 1.38(2) . yes
C(91) C(92) 1.41(2) . yes
C(91) C(96) 1.41(2) . yes
C(92) C(93) 1.38(2) . yes
C(93) C(94) 1.35(3) . yes
C(94) C(95) 1.40(3) . yes
C(95) C(96) 1.38(3) . yes
C(101) C(102) 1.40(1) . yes
C(101) C(106) 1.42(2) . yes
C(102) C(103) 1.41(2) . yes
C(103) C(104) 1.37(3) . yes
C(104) C(105) 1.35(2) . yes
C(105) C(106) 1.36(2) . yes
C(111) C(112) 1.37(3) . yes
C(111) C(116) 1.39(2) . yes
C(112) C(113) 1.29(5) . yes
C(113) C(114) 1.39(3) . yes
C(114) C(115) 1.39(3) . yes
C(115) C(116) 1.31(3) . yes
C(121) C(122) 1.37(3) . yes
C(121) C(123) 1.37(3) 2_557 yes
C(122) C(123) 1.34(3) . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(104) 3.47(2) 1_554
O(2) C(75) 3.43(2) 1_556
O(2) C(54) 3.57(2) 2_756
O(3) C(123) 3.37(3) 2_656
O(4) C(84) 3.26(2) 1_455
O(4) C(33) 3.38(2) 1_556
O(4) C(83) 3.48(2) 1_455
N(2) C(63) 3.59(2) 2_656
C(11) C(12) 3.55(2) 2_655
C(12) C(64) 3.30(2) 2_656
C(12) C(63) 3.35(2) 2_656
C(12) C(12) 3.36(3) 2_655
C(13) C(63) 3.27(2) 2_656
C(24) C(93) 3.54(2) 2_766
C(24) C(94) 3.56(2) 2_766
C(53) C(122) 3.55(3) 2_656
C(63) C(84) 3.51(2) 2_756
C(73) C(105) 3.52(3) 1_554
C(82) C(95) 3.60(2) 2_766
C(86) C(123) 3.44(2) 2_656
C(94) C(95) 3.38(2) 2_666
