#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/40/4114050.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_4114050
loop_
_publ_author_name
'Felicia L. Taw'
'Alexander H. Mueller'
'Robert G. Bergman'
'Maurice Brookhart'
_publ_section_title
;
 A Mechanistic Investigation of the Carbon-Carbon Bond Cleavage of Aryl
 and Alkyl Cyanides Using a Cationic Rh(III) Silyl Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9808
_journal_page_last               9813
_journal_paper_doi               10.1021/ja034468o
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'Rh C71.47 H58 N O Si P B F24 Cl1.42 '
_chemical_formula_sum            'C71.47 H58 B Cl1.42 F24 N O P Rh Si'
_chemical_formula_weight         1626.04
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.119(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.3083(1)
_cell_length_b                   19.7382(1)
_cell_length_c                   37.0881(1)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      2.50
_cell_volume                     7541.05(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Bruker SMART 1K'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            41492
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.41
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             3283.82
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.51
_refine_diff_density_min         -1.71
_refine_ls_goodness_of_fit_obs   1.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         6208
_refine_ls_R_factor_all          0.173
_refine_ls_R_factor_obs          0.076
_refine_ls_shift/esd_max         0.153
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0002F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.117
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          6841
_reflns_number_total             13323
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ja034468osi20030203_110636.cif
_cod_data_source_block           c02031
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0002F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0002F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7541.06(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Rh C71.47 H58 N O Si P B F24 Cl1.42 '
_cod_database_code               4114050
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Rh1 0.11127(8) 0.36824(4) 0.160192(22) 0.0156(4) Uij Rh
Si1 0.1285(3) 0.41702(14) 0.06425(8) 0.0140(15) Uij Si
P1 -0.0374(3) 0.28401(16) 0.14956(9) 0.0318(17) Uij P
N1 0.1598(8) 0.3718(4) 0.10495(22) 0.019(5) Uij n
C2 0.2230(10) 0.3296(5) 0.1237(3) 0.019(6) Uij C
C3 0.3372(10) 0.2863(5) 0.1198(3) 0.019(6) Uij C
C4 0.3626(11) 0.2373(5) 0.1457(3) 0.024(6) Uij C
C5 0.4662(12) 0.1918(6) 0.1424(3) 0.035(7) Uij C
C6 0.5413(11) 0.1948(6) 0.1132(3) 0.026(7) Uij C
C7 0.5130(13) 0.2448(7) 0.0867(4) 0.045(8) Uij C
C8 0.4118(11) 0.2875(6) 0.0886(3) 0.028(7) Uij C
O9 0.6442(8) 0.1536(4) 0.10652(24) 0.046(5) Uij O
C10 0.6720(13) 0.0990(7) 0.1324(4) 0.049(9) Uij C
C11 0.2075(9) 0.3710(6) 0.0276(3) 0.020(6) Uij C
C12 0.1750(11) 0.3020(6) 0.0202(3) 0.032(7) Uij C
C13 0.2375(13) 0.2635(6) -0.0045(4) 0.041(8) Uij C
C14 0.3464(14) 0.2922(7) -0.0213(4) 0.048(8) Uij C
C15 0.3736(12) 0.3574(7) -0.0161(3) 0.043(8) Uij C
C16 0.3066(11) 0.3994(6) 0.0088(3) 0.031(7) Uij C
C17 0.2040(9) 0.5003(5) 0.0729(3) 0.011(5) Uij C
C18 0.3353(10) 0.5079(5) 0.0830(3) 0.021(6) Uij C
C19 0.3948(11) 0.5686(6) 0.0901(3) 0.030(7) Uij C
C20 0.3218(12) 0.6262(6) 0.0866(3) 0.036(7) Uij C
C21 0.1928(11) 0.6234(5) 0.0765(3) 0.027(7) Uij C
C22 0.1365(10) 0.5611(5) 0.0691(3) 0.022(6) Uij C
C23 -0.0492(10) 0.4216(5) 0.0585(3) 0.017(6) Uij C
C24 -0.1155(10) 0.4064(5) 0.0252(3) 0.023(6) Uij C
C25 -0.2479(12) 0.4062(6) 0.0204(3) 0.035(8) Uij C
C26 -0.3216(11) 0.4260(6) 0.0483(3) 0.032(7) Uij C
C27 -0.2643(11) 0.4439(5) 0.0819(3) 0.029(7) Uij C
C28 -0.1306(11) 0.4395(5) 0.0873(3) 0.024(6) Uij C
C29 -0.0514(12) 0.2522(6) 0.1045(3) 0.041(8) Uij C
C30 -0.0069(13) 0.2076(6) 0.1750(4) 0.049(8) Uij C
C31 -0.2056(14) 0.3042(8) 0.1599(4) 0.059(9) Uij C
C32 0.0796(12) 0.3848(5) 0.2168(3) 0.033(7) Uij C
C33 0.2143(12) 0.3806(6) 0.2130(3) 0.032(7) Uij C
C34 0.2499(12) 0.4343(6) 0.1897(3) 0.039(8) Uij C
C35 0.1400(11) 0.4751(5) 0.1824(3) 0.024(6) Uij C
C36 0.0258(10) 0.4457(5) 0.1984(3) 0.021(6) Uij C
C37 -0.0009(15) 0.3460(7) 0.2439(4) 0.054(9) Uij C
C38 0.3031(14) 0.3317(7) 0.2313(4) 0.052(9) Uij C
C39 0.3834(12) 0.4521(6) 0.1795(3) 0.035(7) Uij C
C40 0.1343(12) 0.5422(6) 0.1631(3) 0.034(7) Uij C
C41 -0.1049(13) 0.4757(6) 0.2003(3) 0.044(8) Uij C
B51 1.1226(11) 0.8263(5) 0.1440(3) 0.015(6) Uij B
C52 1.0881(10) 0.8478(5) 0.1024(3) 0.013(5) Uij C
C53 0.9912(11) 0.8932(6) 0.0917(3) 0.029(6) Uij C
C54 0.9602(12) 0.9088(6) 0.0565(3) 0.033(7) Uij C
C55 1.0296(12) 0.8821(6) 0.0284(3) 0.031(7) Uij C
C56 1.1253(11) 0.8354(5) 0.0377(3) 0.023(6) Uij C
C57 1.1545(10) 0.8195(5) 0.0732(3) 0.021(6) Uij C
C59 1.1945(17) 0.8074(8) 0.0087(5) 0.056(11) Uij C
C58 0.8577(18) 0.9580(10) 0.0469(5) 0.069(12) Uij C
F61 0.7791(9) 0.9740(5) 0.0723(3) 0.085(7) Uij F
F62 0.7674(25) 0.9328(15) 0.0273(5) 0.316(25) Uij F
F63 0.8789(15) 1.0047(9) 0.0276(7) 0.302(22) Uij F
F64 1.2217(24) 0.8405(7) -0.0165(4) 0.257(20) Uij F
F65 1.2999(14) 0.7769(9) 0.0170(3) 0.181(14) Uij F
F66 1.1381(15) 0.7604(11) -0.0084(6) 0.240(19) Uij F
C67 1.0198(9) 0.7678(4) 0.1567(3) 0.009(5) Uij C
C68 0.9996(9) 0.7537(5) 0.1934(3) 0.015(6) Uij C
C69 0.9166(10) 0.7051(5) 0.2047(3) 0.022(6) Uij C
C70 0.8462(10) 0.6652(5) 0.1805(3) 0.024(6) Uij C
C71 0.8602(10) 0.6776(5) 0.1440(3) 0.017(6) Uij C
C72 0.9457(9) 0.7277(5) 0.1321(3) 0.014(6) Uij C
C73 0.9046(12) 0.6946(6) 0.2445(3) 0.028(7) Uij C
C74 0.7843(11) 0.6373(6) 0.1160(3) 0.032(7) Uij C
F75 1.0174(8) 0.6933(4) 0.26278(20) 0.065(6) Uij F
F76 0.8461(9) 0.6383(5) 0.25300(19) 0.083(6) Uij F
F77 0.8372(10) 0.7439(5) 0.25873(21) 0.098(7) Uij F
F78 0.7460(8) 0.5789(3) 0.12886(21) 0.064(5) Uij F
F79 0.6747(6) 0.6687(3) 0.10614(18) 0.041(4) Uij F
F80 0.8457(6) 0.6244(4) 0.08688(20) 0.057(5) Uij F
C81 1.2708(10) 0.7995(5) 0.1498(3) 0.017(6) Uij C
C82 1.3738(10) 0.8317(5) 0.1339(3) 0.016(6) Uij C
C83 1.5036(10) 0.8135(5) 0.1408(3) 0.023(6) Uij C
C84 1.5355(11) 0.7601(6) 0.1639(3) 0.025(6) Uij C
C85 1.4337(10) 0.7241(5) 0.1791(3) 0.017(6) Uij C
C86 1.3029(10) 0.7442(5) 0.1711(3) 0.015(5) Uij C
C87 1.6061(12) 0.8532(6) 0.1244(4) 0.033(8) Uij C
C88 1.4653(13) 0.6628(6) 0.2014(4) 0.034(8) Uij C
F89 1.6119(11) 0.8436(6) 0.0897(3) 0.120(8) Uij F
F90 1.5936(8) 0.9186(4) 0.1273(3) 0.092(7) Uij F
F91 1.7236(7) 0.8401(5) 0.1366(3) 0.105(8) Uij F
F92 1.3690(8) 0.6418(6) 0.2198(3) 0.133(9) Uij F
F93 1.5112(9) 0.6135(3) 0.18326(23) 0.072(6) Uij F
F94 1.5632(8) 0.6777(4) 0.22580(21) 0.061(5) Uij F
C95 1.1068(11) 0.8943(5) 0.1725(3) 0.024(6) Uij C
C96 1.2089(10) 0.9377(5) 0.1795(3) 0.017(5) Uij C
C97 1.1986(10) 0.9938(5) 0.2012(3) 0.019(6) Uij C
C98 1.0764(12) 1.0102(5) 0.2134(3) 0.030(7) Uij C
C99 0.9726(10) 0.9689(5) 0.2056(3) 0.020(6) Uij C
C100 0.9879(10) 0.9135(5) 0.1839(3) 0.016(5) Uij C
C101 1.3103(13) 1.0401(6) 0.2094(4) 0.036(8) Uij C
C102 0.8444(14) 0.9842(7) 0.2208(4) 0.043(8) Uij C
F103 1.4158(9) 1.0211(7) 0.1971(4) 0.186(12) Uij F
F104 1.3333(8) 1.0492(5) 0.24408(21) 0.077(6) Uij F
F105 1.2891(11) 1.1016(5) 0.1976(3) 0.114(8) Uij F
F106 0.8460(8) 1.0223(6) 0.2487(3) 0.104(7) Uij F
F107 0.7802(11) 0.9321(5) 0.2299(4) 0.145(11) Uij F
F108 0.7647(11) 1.0129(10) 0.1980(3) 0.184(14) Uij F
C111 0.1811(8) 0.0539(3) 0.08284(21) 0.192(6) Uij C
Cl1 0.2081(8) 0.1331(3) 0.06331(21) 0.100(6) Uij Cl
Cl2 0.0744(8) 0.0629(3) 0.11816(21) 0.164(6) Uij Cl
Cl3 0.3286(8) 0.0206(3) 0.09964(21) 0.168(6) Uij Cl
H4 0.307 0.234 0.166 0.0339 Uiso H
H5 0.486 0.160 0.161 0.0455 Uiso H
H7 0.569 0.249 0.067 0.0550 Uiso H
H8 0.392 0.319 0.069 0.0380 Uiso H
H10a 0.746 0.074 0.125 0.0585 Uiso H
H10b 0.688 0.117 0.156 0.0585 Uiso H
H10c 0.598 0.070 0.133 0.0585 Uiso H
H12 0.105 0.282 0.033 0.0422 Uiso H
H13 0.213 0.217 -0.009 0.0515 Uiso H
H14 0.395 0.266 -0.038 0.0582 Uiso H
H15 0.445 0.377 -0.029 0.0531 Uiso H
H16 0.329 0.446 0.012 0.0410 Uiso H
H18 0.388 0.468 0.085 0.0313 Uiso H
H19 0.485 0.571 0.098 0.0402 Uiso H
H20 0.362 0.669 0.092 0.0458 Uiso H
H21 0.143 0.664 0.074 0.0375 Uiso H
H22 0.046 0.559 0.062 0.0325 Uiso H
H24 -0.065 0.395 0.005 0.0333 Uiso H
H25 -0.288 0.394 -0.002 0.0452 Uiso H
H26 -0.414 0.427 0.045 0.0423 Uiso H
H27 -0.316 0.458 0.102 0.0387 Uiso H
H28 -0.090 0.451 0.110 0.0344 Uiso H
H29a -0.068 0.289 0.088 0.0507 Uiso H
H29b 0.027 0.230 0.098 0.0507 Uiso H
H29c -0.122 0.221 0.103 0.0507 Uiso H
H31a -0.210 0.322 0.184 0.0697 Uiso H
H31b -0.240 0.337 0.143 0.0697 Uiso H
H31c -0.256 0.263 0.158 0.0697 Uiso H
H30a 0.081 0.193 0.172 0.0589 Uiso H
H30b -0.019 0.217 0.200 0.0589 Uiso H
H30c -0.066 0.173 0.167 0.0589 Uiso H
H37a -0.091 0.359 0.241 0.0639 Uiso H
H37b 0.008 0.298 0.239 0.0639 Uiso H
H37c 0.029 0.356 0.268 0.0639 Uiso H
H38a 0.391 0.339 0.224 0.0615 Uiso H
H38b 0.298 0.337 0.257 0.0615 Uiso H
H38c 0.277 0.286 0.225 0.0615 Uiso H
H39a 0.381 0.491 0.164 0.0453 Uiso H
H39b 0.435 0.462 0.201 0.0453 Uiso H
H39c 0.421 0.414 0.167 0.0453 Uiso H
H40a 0.047 0.559 0.162 0.0437 Uiso H
H40b 0.189 0.574 0.176 0.0437 Uiso H
H40c 0.164 0.536 0.139 0.0437 Uiso H
H41a -0.160 0.445 0.212 0.0539 Uiso H
H41b -0.102 0.518 0.213 0.0539 Uiso H
H41c -0.138 0.483 0.176 0.0539 Uiso H
H53 0.945 0.915 0.110 0.0393 Uiso H
H55 1.010 0.894 0.004 0.0415 Uiso H
H57 1.223 0.787 0.078 0.0305 Uiso H
H68 1.047 0.781 0.211 0.0250 Uiso H
H70 0.789 0.630 0.188 0.0336 Uiso H
H72 0.953 0.735 0.107 0.0237 Uiso H
H82 1.355 0.869 0.118 0.0261 Uiso H
H84 1.624 0.747 0.169 0.0354 Uiso H
H86 1.235 0.718 0.181 0.0253 Uiso H
H96 1.292 0.927 0.170 0.0272 Uiso H
H98 1.066 1.050 0.228 0.0396 Uiso H
H100 0.913 0.887 0.178 0.0263 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh -1.118 0.919 'International Tables Vol. IV Table 2.2B'
C 0.003 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N 0.006 0.003 'International Tables Vol. IV Table 2.2B'
O 0.011 0.006 'International Tables Vol. IV Table 2.2B'
S 0.125 0.123 'International Tables Vol. IV Table 2.2B'
Si 0.082 0.070 'International Tables Vol. IV Table 2.2B'
P 0.102 0.094 'International Tables Vol. IV Table 2.2B'
B 0.001 0.001 'International Tables Vol. IV Table 2.2B'
F 0.017 0.010 'International Tables Vol. IV Table 2.2B'
Cl 0.148 0.159 'International Tables Vol. IV Table 2.2B'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P(1) Rh(1) N(1) 92.18(23)
P(1) Rh(1) C(2) 90.3(3)
P(1) Rh(1) C(32) 98.8(3)
P(1) Rh(1) C(33) 122.1(3)
P(1) Rh(1) C(34) 159.6(3)
N(1) Rh(1) C(2) 35.4(4)
N(1) Rh(1) C(32) 168.3(4)
N(1) Rh(1) C(33) 136.8(4)
N(1) Rh(1) C(34) 106.8(4)
C(2) Rh(1) C(32) 147.3(5)
C(2) Rh(1) C(33) 112.3(4)
C(2) Rh(1) C(34) 100.8(4)
C(32) Rh(1) C(33) 37.4(5)
C(32) Rh(1) C(34) 62.9(5)
C(33) Rh(1) C(34) 37.7(4)
N(1) Si(1) C(11) 108.0(4)
N(1) Si(1) C(17) 103.8(4)
N(1) Si(1) C(23) 105.8(4)
C(11) Si(1) C(17) 111.8(5)
C(11) Si(1) C(23) 113.8(5)
C(17) Si(1) C(23) 112.9(4)
Rh(1) P(1) C(29) 116.6(4)
Rh(1) P(1) C(30) 114.6(5)
Rh(1) P(1) C(31) 116.1(5)
C(29) P(1) C(30) 101.7(6)
C(29) P(1) C(31) 103.1(6)
C(30) P(1) C(31) 102.7(6)
Rh(1) N(1) Si(1) 142.6(5)
Rh(1) N(1) C(2) 65.1(6)
Si(1) N(1) C(2) 151.9(8)
Rh(1) C(2) N(1) 79.5(7)
Rh(1) C(2) C(3) 142.1(8)
N(1) C(2) C(3) 137.3(10)
C(2) C(3) C(4) 118.2(9)
C(2) C(3) C(8) 122.3(10)
C(4) C(3) C(8) 119.1(10)
C(3) C(4) C(5) 120.9(10)
C(4) C(5) C(6) 120.0(11)
C(5) C(6) C(7) 118.5(11)
C(5) C(6) O(9) 126.1(11)
C(7) C(6) O(9) 115.5(10)
C(6) C(7) C(8) 122.7(11)
C(3) C(8) C(7) 118.6(11)
C(6) O(9) C(10) 117.0(9)
Si(1) C(11) C(12) 120.2(8)
Si(1) C(11) C(16) 121.8(8)
C(12) C(11) C(16) 117.7(10)
C(11) C(12) C(13) 123.0(11)
C(12) C(13) C(14) 118.1(11)
C(13) C(14) C(15) 119.2(12)
C(14) C(15) C(16) 123.2(12)
C(11) C(16) C(15) 118.2(11)
Si(1) C(17) C(18) 122.7(7)
Si(1) C(17) C(22) 123.1(8)
C(18) C(17) C(22) 114.2(9)
C(17) C(18) C(19) 124.6(10)
C(18) C(19) C(20) 118.0(10)
C(19) C(20) C(21) 121.2(11)
C(20) C(21) C(22) 119.1(11)
C(17) C(22) C(21) 122.9(10)
Si(1) C(23) C(24) 122.3(8)
Si(1) C(23) C(28) 122.5(8)
C(24) C(23) C(28) 115.2(9)
C(23) C(24) C(25) 123.8(10)
C(24) C(25) C(26) 118.9(11)
C(25) C(26) C(27) 121.1(11)
C(26) C(27) C(28) 119.6(10)
C(23) C(28) C(27) 121.2(10)
Rh(1) C(32) C(33) 73.0(7)
Rh(1) C(32) C(36) 75.0(6)
Rh(1) C(32) C(37) 131.7(8)
C(33) C(32) C(36) 110.9(10)
C(33) C(32) C(37) 126.8(11)
C(36) C(32) C(37) 120.4(11)
Rh(1) C(33) C(32) 69.5(7)
Rh(1) C(33) C(34) 70.7(7)
Rh(1) C(33) C(38) 127.2(8)
C(32) C(33) C(34) 107.2(10)
C(32) C(33) C(38) 126.2(11)
C(34) C(33) C(38) 126.6(11)
Rh(1) C(34) C(33) 71.6(7)
Rh(1) C(34) C(35) 74.9(7)
Rh(1) C(34) C(39) 127.2(9)
C(33) C(34) C(35) 108.6(11)
C(33) C(34) C(39) 126.4(11)
C(35) C(34) C(39) 124.2(11)
C(34) C(35) C(36) 110.5(10)
C(34) C(35) C(40) 127.7(10)
C(36) C(35) C(40) 121.7(10)
C(32) C(36) C(35) 102.5(9)
C(32) C(36) C(41) 129.2(10)
C(35) C(36) C(41) 127.7(10)
C(52) B(51) C(67) 109.5(8)
C(52) B(51) C(81) 112.5(9)
C(52) B(51) C(95) 111.0(8)
C(67) B(51) C(81) 110.2(8)
C(67) B(51) C(95) 107.1(8)
C(81) B(51) C(95) 106.4(8)
B(51) C(52) C(53) 124.8(9)
B(51) C(52) C(57) 121.9(9)
C(53) C(52) C(57) 113.3(9)
C(52) C(53) C(54) 124.1(11)
C(53) C(54) C(55) 121.4(11)
C(53) C(54) C(58) 121.4(12)
C(55) C(54) C(58) 117.1(12)
C(54) C(55) C(56) 116.7(10)
C(55) C(56) C(57) 121.2(10)
C(55) C(56) C(59) 116.3(11)
C(57) C(56) C(59) 122.5(12)
C(52) C(57) C(56) 123.2(10)
C(56) C(59) F(64) 121.4(14)
C(56) C(59) F(65) 116.6(14)
C(56) C(59) F(66) 115.6(15)
F(64) C(59) F(65) 103.2(17)
F(64) C(59) F(66) 97.5(21)
F(65) C(59) F(66) 98.4(17)
C(54) C(58) F(61) 116.5(14)
C(54) C(58) F(62) 112.8(17)
C(54) C(58) F(63) 120.7(16)
F(61) C(58) F(62) 92.7(16)
F(61) C(58) F(63) 112.3(17)
F(62) C(58) F(63) 96.1(23)
C(58) F(61) F(62) 42.8(13)
C(58) F(61) F(63) 32.1(9)
F(62) F(61) F(63) 55.0(14)
C(58) F(62) F(61) 44.6(11)
C(58) F(62) F(63) 40.5(15)
F(61) F(62) F(63) 68.5(13)
C(58) F(63) F(61) 35.6(11)
C(58) F(63) F(62) 43.4(13)
F(61) F(63) F(62) 56.4(7)
C(59) F(64) F(65) 40.1(11)
C(59) F(64) F(66) 42.8(12)
F(65) F(64) F(66) 61.2(10)
C(59) F(65) F(64) 36.7(10)
C(59) F(65) F(66) 40.5(11)
F(64) F(65) F(66) 57.1(12)
C(59) F(66) F(64) 39.7(12)
C(59) F(66) F(65) 41.1(11)
F(64) F(66) F(65) 61.7(10)
B(51) C(67) C(68) 122.2(8)
B(51) C(67) C(72) 123.2(9)
C(68) C(67) C(72) 114.7(8)
C(67) C(68) C(69) 123.4(9)
C(68) C(69) C(70) 121.7(10)
C(68) C(69) C(73) 118.3(10)
C(70) C(69) C(73) 120.0(10)
C(69) C(70) C(71) 117.5(10)
C(70) C(71) C(72) 121.2(10)
C(70) C(71) C(74) 120.6(9)
C(72) C(71) C(74) 118.2(9)
C(67) C(72) C(71) 121.5(9)
C(69) C(73) F(75) 113.9(10)
C(69) C(73) F(76) 114.2(10)
C(69) C(73) F(77) 111.0(10)
F(75) C(73) F(76) 105.3(10)
F(75) C(73) F(77) 105.9(10)
F(76) C(73) F(77) 106.0(10)
C(71) C(74) F(78) 111.6(10)
C(71) C(74) F(79) 110.9(9)
C(71) C(74) F(80) 114.9(9)
F(78) C(74) F(79) 104.2(9)
F(78) C(74) F(80) 107.0(10)
F(79) C(74) F(80) 107.5(10)
C(73) F(75) F(76) 37.1(6)
C(73) F(75) F(77) 36.9(6)
F(76) F(75) F(77) 59.9(5)
C(73) F(76) F(75) 37.6(6)
C(73) F(76) F(77) 37.1(6)
F(75) F(76) F(77) 60.4(4)
C(73) F(77) F(75) 37.2(6)
C(73) F(77) F(76) 36.9(6)
F(75) F(77) F(76) 59.7(4)
C(74) F(78) F(79) 38.1(6)
C(74) F(78) F(80) 36.2(6)
F(79) F(78) F(80) 60.8(3)
C(74) F(79) F(78) 37.6(6)
C(74) F(79) F(80) 35.8(6)
F(78) F(79) F(80) 59.9(4)
C(74) F(80) F(78) 36.8(6)
C(74) F(80) F(79) 36.8(6)
F(78) F(80) F(79) 59.3(3)
B(51) C(81) C(82) 121.7(9)
B(51) C(81) C(86) 122.5(9)
C(82) C(81) C(86) 115.8(9)
C(81) C(82) C(83) 123.0(9)
C(82) C(83) C(84) 120.8(10)
C(82) C(83) C(87) 118.9(10)
C(84) C(83) C(87) 120.2(10)
C(83) C(84) C(85) 117.9(10)
C(84) C(85) C(86) 119.4(9)
C(84) C(85) C(88) 118.8(10)
C(86) C(85) C(88) 121.7(9)
C(81) C(86) C(85) 122.9(9)
C(83) C(87) F(89) 113.1(10)
C(83) C(87) F(90) 114.9(10)
C(83) C(87) F(91) 115.0(10)
F(89) C(87) F(90) 103.5(11)
F(89) C(87) F(91) 103.8(11)
F(90) C(87) F(91) 105.2(10)
C(85) C(88) F(92) 113.3(10)
C(85) C(88) F(93) 113.8(10)
C(85) C(88) F(94) 109.4(10)
F(92) C(88) F(93) 109.7(12)
F(92) C(88) F(94) 106.4(11)
F(93) C(88) F(94) 103.5(10)
C(87) F(89) F(90) 38.2(6)
C(87) F(89) F(91) 38.1(7)
F(90) F(89) F(91) 60.7(5)
C(87) F(90) F(89) 38.2(7)
C(87) F(90) F(91) 37.5(7)
F(89) F(90) F(91) 59.8(5)
C(87) F(91) F(89) 38.0(7)
C(87) F(91) F(90) 37.4(6)
F(89) F(91) F(90) 59.5(5)
C(88) F(92) F(93) 34.9(7)
C(88) F(92) F(94) 37.9(7)
F(93) F(92) F(94) 58.8(4)
C(88) F(93) F(92) 35.3(7)
C(88) F(93) F(94) 39.6(7)
F(92) F(93) F(94) 61.1(5)
C(88) F(94) F(92) 35.7(7)
C(88) F(94) F(93) 36.9(6)
F(92) F(94) F(93) 60.1(5)
B(51) C(95) C(96) 120.9(9)
B(51) C(95) C(100) 120.9(9)
C(96) C(95) C(100) 117.3(10)
C(95) C(96) C(97) 122.5(10)
C(96) C(97) C(98) 118.0(10)
C(96) C(97) C(101) 122.4(10)
C(98) C(97) C(101) 119.5(10)
C(97) C(98) C(99) 120.1(10)
C(98) C(99) C(100) 119.6(10)
C(98) C(99) C(102) 119.8(10)
C(100) C(99) C(102) 120.6(10)
C(95) C(100) C(99) 121.8(10)
C(97) C(101) F(103) 114.7(10)
C(97) C(101) F(104) 113.1(10)
C(97) C(101) F(105) 112.5(11)
F(103) C(101) F(104) 105.5(13)
F(103) C(101) F(105) 107.1(13)
F(104) C(101) F(105) 102.9(11)
C(99) C(102) F(106) 116.2(12)
C(99) C(102) F(107) 114.4(11)
C(99) C(102) F(108) 113.2(12)
F(106) C(102) F(107) 104.5(13)
F(106) C(102) F(108) 105.2(13)
F(107) C(102) F(108) 101.8(15)
C(101) F(103) F(104) 38.3(8)
C(101) F(103) F(105) 37.3(8)
F(104) F(103) F(105) 59.9(5)
C(101) F(104) F(103) 36.2(7)
C(101) F(104) F(105) 38.4(7)
F(103) F(104) F(105) 60.4(7)
C(101) F(105) F(103) 35.6(8)
C(101) F(105) F(104) 38.7(7)
F(103) F(105) F(104) 59.7(6)
C(102) F(106) F(107) 37.7(8)
C(102) F(106) F(108) 37.6(8)
F(107) F(106) F(108) 58.7(7)
C(102) F(107) F(106) 37.8(8)
C(102) F(107) F(108) 39.3(9)
F(106) F(107) F(108) 61.1(7)
C(102) F(108) F(106) 37.2(8)
C(102) F(108) F(107) 38.9(9)
F(106) F(108) F(107) 60.1(6)
Cl(1) C(111) Cl(2) 109.5(5)
Cl(1) C(111) Cl(3) 109.5(6)
Cl(2) C(111) Cl(3) 109.5(5)
C(111) Cl(1) Cl(2) 35.3(3)
C(111) Cl(1) Cl(3) 35.3(4)
Cl(2) Cl(1) Cl(3) 60.0(3)
C(111) Cl(2) Cl(1) 35.3(3)
C(111) Cl(2) Cl(3) 35.3(3)
Cl(1) Cl(2) Cl(3) 60.0(3)
C(111) Cl(3) Cl(1) 35.3(3)
C(111) Cl(3) Cl(2) 35.3(3)
Cl(1) Cl(3) Cl(2) 60.0(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Rh(1) P(1) 2.285(3)
Rh(1) N(1) 2.128(8)
Rh(1) C(2) 1.963(10)
Rh(1) C(32) 2.163(12)
Rh(1) C(33) 2.208(12)
Rh(1) C(34) 2.197(13)
Si(1) N(1) 1.773(9)
Si(1) C(11) 1.850(10)
Si(1) C(17) 1.842(10)
Si(1) C(23) 1.838(10)
P(1) C(29) 1.787(13)
P(1) C(30) 1.800(13)
P(1) C(31) 1.834(15)
N(1) C(2) 1.255(14)
C(2) C(3) 1.465(15)
C(3) C(4) 1.380(15)
C(3) C(8) 1.416(15)
C(4) C(5) 1.405(16)
C(5) C(6) 1.355(17)
C(6) C(7) 1.415(18)
C(6) O(9) 1.366(13)
C(7) C(8) 1.346(18)
O(9) C(10) 1.466(16)
C(11) C(12) 1.428(16)
C(11) C(16) 1.377(15)
C(12) C(13) 1.368(17)
C(13) C(14) 1.423(20)
C(14) C(15) 1.331(20)
C(15) C(16) 1.438(17)
C(17) C(18) 1.399(14)
C(17) C(22) 1.391(14)
C(18) C(19) 1.367(16)
C(19) C(20) 1.368(18)
C(20) C(21) 1.368(17)
C(21) C(22) 1.383(15)
C(23) C(24) 1.423(15)
C(23) C(28) 1.425(15)
C(24) C(25) 1.369(16)
C(25) C(26) 1.362(17)
C(26) C(27) 1.407(17)
C(27) C(28) 1.388(16)
C(32) C(33) 1.403(17)
C(32) C(36) 1.481(15)
C(32) C(37) 1.530(18)
C(33) C(34) 1.424(17)
C(33) C(38) 1.478(17)
C(34) C(35) 1.408(17)
C(34) C(39) 1.484(17)
C(35) C(36) 1.458(15)
C(35) C(40) 1.506(16)
C(36) C(41) 1.476(17)
B(51) C(52) 1.625(15)
B(51) C(67) 1.649(14)
B(51) C(81) 1.623(15)
B(51) C(95) 1.720(16)
C(52) C(53) 1.389(15)
C(52) C(57) 1.419(14)
C(53) C(54) 1.367(17)
C(54) C(55) 1.388(17)
C(54) C(58) 1.469(22)
C(55) C(56) 1.383(16)
C(56) C(57) 1.376(15)
C(56) C(59) 1.424(19)
C(59) F(64) 1.180(20)
C(59) F(65) 1.271(22)
C(59) F(66) 1.254(22)
C(58) F(61) 1.304(21)
C(58) F(62) 1.26(3)
C(58) F(63) 1.192(20)
F(61) F(62) 1.857(21)
F(61) F(63) 2.074(17)
F(62) F(63) 1.83(4)
F(64) F(65) 1.922(21)
F(64) F(66) 1.83(3)
F(65) F(66) 1.912(23)
C(67) C(68) 1.412(14)
C(67) C(72) 1.411(14)
C(68) C(69) 1.362(15)
C(69) C(70) 1.378(15)
C(69) C(73) 1.500(16)
C(70) C(71) 1.392(15)
C(71) C(72) 1.404(14)
C(71) C(74) 1.504(16)
C(73) F(75) 1.325(15)
C(73) F(76) 1.310(14)
C(73) F(77) 1.317(14)
C(74) F(78) 1.314(14)
C(74) F(79) 1.328(14)
C(74) F(80) 1.296(14)
F(75) F(76) 2.094(11)
F(75) F(77) 2.108(12)
F(76) F(77) 2.098(13)
F(78) F(79) 2.086(10)
F(78) F(80) 2.098(11)
F(79) F(80) 2.116(9)
C(81) C(82) 1.388(14)
C(81) C(86) 1.381(14)
C(82) C(83) 1.400(14)
C(83) C(84) 1.389(16)
C(83) C(87) 1.467(16)
C(84) C(85) 1.403(15)
C(85) C(86) 1.427(14)
C(85) C(88) 1.494(16)
C(87) F(89) 1.302(16)
C(87) F(90) 1.302(13)
C(87) F(91) 1.304(15)
C(88) F(92) 1.295(16)
C(88) F(93) 1.283(15)
C(88) F(94) 1.364(16)
F(89) F(90) 2.045(14)
F(89) F(91) 2.051(16)
F(90) F(91) 2.069(12)
F(92) F(93) 2.108(14)
F(92) F(94) 2.129(13)
F(93) F(94) 2.079(11)
C(95) C(96) 1.375(15)
C(95) C(100) 1.365(15)
C(96) C(97) 1.376(14)
C(97) C(98) 1.392(16)
C(97) C(101) 1.492(16)
C(98) C(99) 1.369(16)
C(99) C(100) 1.370(14)
C(99) C(102) 1.487(17)
C(101) F(103) 1.251(16)
C(101) F(104) 1.313(16)
C(101) F(105) 1.305(16)
C(102) F(106) 1.278(17)
C(102) F(107) 1.277(17)
C(102) F(108) 1.288(19)
F(103) F(104) 2.042(14)
F(103) F(105) 2.056(18)
F(104) F(105) 2.047(12)
F(106) F(107) 2.020(14)
F(106) F(108) 2.039(18)
F(107) F(108) 1.991(21)
C(111) Cl(1) 1.750(10)
C(111) Cl(2) 1.750(11)
C(111) Cl(3) 1.750(11)
Cl(1) Cl(2) 2.858(11)
Cl(1) Cl(3) 2.858(10)
Cl(2) Cl(3) 2.858(12)
