#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4060141.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_4060141
_journal_name_full 'Organometallics'
_journal_year    2005
 _chemical_formula_sum       'C41 H64 P Rh Si2'
 _chemical_formula_weight          746.98
 _symmetry_cell_setting            Monoclinic
 _symmetry_space_group_name_H-M    'P21/m'
 loop_
  _symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
  '-x, -y, -z'
  'x, -y-1/2, z'
 _cell_length_a                    8.447(5)
 _cell_length_b                    24.218(5)
 _cell_length_c                    9.788(5)
 _cell_angle_alpha                 90.00
 _cell_angle_beta                  100.410(5)
 _cell_angle_gamma                 90.00
 _cell_volume                      1969.4(16)
 _cell_formula_units_Z             2
 _cell_measurement_temperature     150.0(1)
 _cell_measurement_reflns_used     251
 _cell_measurement_theta_min       3.0
 _cell_measurement_theta_max       20.0
 _exptl_crystal_description        'block'
 _exptl_crystal_colour             'yellow'
 _exptl_crystal_size_max           0.20
 _exptl_crystal_size_mid           0.18
 _exptl_crystal_size_min           0.18
 _exptl_crystal_density_meas       ?
 _exptl_crystal_density_diffrn     1.260
 _exptl_crystal_density_method     'not measured'
 _exptl_crystal_F_000              796
 _exptl_absorpt_coefficient_mu     0.562
 _exptl_absorpt_correction_type    'multi-scan'
 _exptl_absorpt_correction_T_min   0.8959
 _exptl_absorpt_correction_T_max   0.9056
 _exptl_absorpt_process_details    ?
 _exptl_special_details
;
  ?
;
 _diffrn_ambient_temperature       150.0(1)
 _diffrn_radiation_wavelength      0.71069
 _diffrn_radiation_type            MoK\a
 _diffrn_radiation_source          'fine-focus sealed tube'
 _diffrn_radiation_monochromator   graphite
 _diffrn_measurement_device_type   'KappaCCD'
 _diffrn_measurement_method        'phi and omega scans'
 _diffrn_detector_area_resol_mean  ?
 _diffrn_standards_number          ?
 _diffrn_standards_interval_count  ?
 _diffrn_standards_interval_time   ?
 _diffrn_standards_decay_%         ?
 _diffrn_reflns_number             6822
 _diffrn_reflns_av_R_equivalents   0.0184
 _diffrn_reflns_av_sigmaI/netI     0.0523
 _diffrn_reflns_limit_h_min        -11
 _diffrn_reflns_limit_h_max        11
 _diffrn_reflns_limit_k_min        -34
 _diffrn_reflns_limit_k_max        15
 _diffrn_reflns_limit_l_min        -10
 _diffrn_reflns_limit_l_max        10
 _diffrn_reflns_theta_min          3.38
 _diffrn_reflns_theta_max          30.02
 _reflns_number_total              5022
 _reflns_number_gt                 4182
 _reflns_threshold_expression      >2sigma(I)
 _computing_data_collection        ?
 _computing_cell_refinement        ?
 _computing_data_reduction         ?
 _computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
 _computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
 _computing_molecular_graphics     ?
 _computing_publication_material   ?
 _refine_special_details
;
  Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
  goodness of fit S are based on F^2^, conventional R-factors R are based
  on F, with F set to zero for negative F^2^. The threshold expression of
  F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
  not relevant to the choice of reflections for refinement.  R-factors based
  on F^2^ are statistically about twice as large as those based on F, and R-
  factors based on ALL data will be even larger.
;
 _refine_ls_structure_factor_coef  Fsqd
 _refine_ls_matrix_type            full
 _refine_ls_weighting_scheme       calc
 _refine_ls_weighting_details
  'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+1.2776P] where P=(Fo^2^+2Fc^2^)/3'
 _atom_sites_solution_primary      direct
 _atom_sites_solution_secondary    difmap
 _atom_sites_solution_hydrogens    geom
 _refine_ls_hydrogen_treatment     mixed
 _refine_ls_extinction_method      none
 _refine_ls_extinction_coef        ?
 _refine_ls_number_reflns          5022
 _refine_ls_number_parameters      235
 _refine_ls_number_restraints      0
 _refine_ls_R_factor_all           0.0523
 _refine_ls_R_factor_gt            0.0409
 _refine_ls_wR_factor_ref          0.1111
 _refine_ls_wR_factor_gt           0.1051
 _refine_ls_goodness_of_fit_ref    1.092
 _refine_ls_restrained_S_all       1.092
 _refine_ls_shift/su_max           0.001
 _refine_ls_shift/su_mean          0.000
 loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_symmetry_multiplicity
  _atom_site_calc_flag
  _atom_site_refinement_flags
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Rh1 Rh 0.88355(3) 0.2500 0.66830(3) 0.02292(10) Uani 1 2 d S . .
 P1 P 0.78788(9) 0.2500 0.35534(9) 0.02059(18) Uani 1 2 d S . .
 Si1 Si 0.88938(8) 0.12743(3) 0.44545(8) 0.02800(17) Uani 1 1 d . . .
 C1 C 0.7756(3) 0.19280(9) 0.4753(2) 0.0214(5) Uani 1 1 d . . .
 C2 C 0.6668(2) 0.19733(9) 0.5690(2) 0.0199(4) Uani 1 1 d . . .
 C3 C 0.6172(3) 0.2500 0.6125(3) 0.0203(6) Uani 1 2 d S . .
 H3 H 0.5447 0.2500 0.6762 0.024 Uiso 1 2 calc SR . .
 C6 C 0.5863(4) 0.2500 0.2296(3) 0.0256(7) Uani 1 2 d S . .
 C7 C 0.4334(4) 0.2500 0.2917(4) 0.0323(8) Uani 1 2 d S . .
 H7A H 0.4232 0.2855 0.3375 0.049 Uiso 0.50 1 calc PR A .
 H7B H 0.4387 0.2201 0.3598 0.049 Uiso 0.50 1 calc PR . .
 H7C H 0.3399 0.2444 0.2177 0.049 Uiso 0.50 1 calc PR . .
 C8 C 0.5884(3) 0.30145(12) 0.1396(3) 0.0364(6) Uani 1 1 d . . .
 H8A H 0.5017 0.2990 0.0584 0.055 Uiso 1 1 calc R A .
 H8B H 0.6923 0.3040 0.1087 0.055 Uiso 1 1 calc R . .
 H8C H 0.5726 0.3344 0.1938 0.055 Uiso 1 1 calc R . .
 C10 C 1.0824(3) 0.14746(13) 0.3903(3) 0.0392(7) Uani 1 1 d . A .
 H10A H 1.1473 0.1697 0.4634 0.059 Uiso 1 1 calc R . .
 H10B H 1.0588 0.1691 0.3044 0.059 Uiso 1 1 calc R . .
 H10C H 1.1422 0.1141 0.3743 0.059 Uiso 1 1 calc R . .
 C11 C 0.7872(4) 0.08127(13) 0.3016(4) 0.0471(8) Uani 1 1 d . A .
 H11A H 0.7735 0.1012 0.2131 0.071 Uiso 1 1 calc R . .
 H11B H 0.6816 0.0702 0.3202 0.071 Uiso 1 1 calc R . .
 H11C H 0.8534 0.0484 0.2964 0.071 Uiso 1 1 calc R . .
 C12 C 0.9300(4) 0.08163(14) 0.6018(3) 0.0470(8) Uani 1 1 d . A .
 H12A H 1.0137 0.0548 0.5909 0.071 Uiso 1 1 calc R . .
 H12B H 0.8312 0.0620 0.6116 0.071 Uiso 1 1 calc R . .
 H12C H 0.9664 0.1041 0.6849 0.071 Uiso 1 1 calc R . .
 C13 C 0.5935(3) 0.14856(10) 0.6281(3) 0.0239(5) Uani 1 1 d . . .
 C14 C 0.5886(4) 0.14371(13) 0.7689(3) 0.0439(7) Uani 1 1 d . A .
 H14 H 0.6409 0.1706 0.8320 0.053 Uiso 1 1 calc R . .
 C15 C 0.5084(4) 0.10023(14) 0.8184(3) 0.0538(9) Uani 1 1 d . . .
 H15 H 0.5060 0.0976 0.9148 0.065 Uiso 1 1 calc R A .
 C16 C 0.4324(4) 0.06098(12) 0.7286(4) 0.0440(7) Uani 1 1 d . A .
 H16 H 0.3786 0.0309 0.7628 0.053 Uiso 1 1 calc R . .
 C17 C 0.4346(3) 0.06545(11) 0.5890(3) 0.0381(6) Uani 1 1 d . . .
 H17 H 0.3810 0.0386 0.5264 0.046 Uiso 1 1 calc R A .
 C18 C 0.5146(3) 0.10882(10) 0.5391(3) 0.0302(5) Uani 1 1 d . A .
 H18 H 0.5154 0.1114 0.4424 0.036 Uiso 1 1 calc R . .
 C28 C 0.8941(4) 0.2500 0.8901(4) 0.0312(8) Uani 1 2 d S A 1
 H28 H 0.7867 0.2461 0.9184 0.037 Uiso 0.50 1 calc PR A 1
 C29 C 0.9553(6) 0.2001(2) 0.8456(5) 0.0302(11) Uani 0.50 1 d P A 1
 H29 H 0.8804 0.1683 0.8490 0.036 Uiso 0.50 1 calc PR A 1
 C30 C 1.1305(16) 0.1823(6) 0.8723(16) 0.0381(12) Uani 0.50 1 d P A 1
 H30A H 1.1365 0.1415 0.8767 0.046 Uiso 0.50 1 calc PR A 1
 H30B H 1.1848 0.1970 0.9631 0.046 Uiso 0.50 1 calc PR A 1
 C31 C 1.2190(6) 0.2033(3) 0.7565(6) 0.0413(14) Uani 0.50 1 d P A 1
 H31A H 1.3291 0.2148 0.7996 0.050 Uiso 0.50 1 calc PR A 1
 H31B H 1.2290 0.1723 0.6925 0.050 Uiso 0.50 1 calc PR A 1
 C32 C 1.1383(4) 0.2500 0.6747(4) 0.0307(8) Uani 1 2 d S A 1
 H32 H 1.1705 0.2551 0.5821 0.037 Uiso 0.50 1 calc PR A 1
 C33 C 1.0969(5) 0.3001(2) 0.7372(5) 0.0293(11) Uani 0.50 1 d P A 1
 H33 H 1.1044 0.3342 0.6813 0.035 Uiso 0.50 1 calc PR A 1
 C34 C 1.1408(13) 0.3078(4) 0.8956(12) 0.031(2) Uani 0.50 1 d P A 1
 H34A H 1.2313 0.2830 0.9333 0.037 Uiso 0.50 1 calc PR A 1
 H34B H 1.1767 0.3463 0.9164 0.037 Uiso 0.50 1 calc PR A 1
 C35 C 0.9973(7) 0.2953(3) 0.9663(6) 0.0381(12) Uani 0.50 1 d P A 1
 H35A H 1.0368 0.2838 1.0636 0.046 Uiso 0.50 1 calc PR A 1
 H35B H 0.9318 0.3291 0.9680 0.046 Uiso 0.50 1 calc PR A 1
 C36 C 0.3181(3) 0.06110(13) 0.1415(3) 0.0623(10) Uani 1 1 d . . .
 H36A H 0.4287 0.0635 0.1245 0.093 Uiso 0.743(6) 1 calc PR B 1
 H36B H 0.3187 0.0456 0.2341 0.093 Uiso 0.743(6) 1 calc PR B 1
 H36C H 0.2703 0.0981 0.1362 0.093 Uiso 0.743(6) 1 calc PR B 1
 H36D H 0.4060 0.0519 0.2179 0.093 Uiso 0.257(6) 1 calc PR B 2
 H36E H 0.2764 0.0979 0.1571 0.093 Uiso 0.257(6) 1 calc PR B 2
 H36F H 0.3582 0.0608 0.0536 0.093 Uiso 0.257(6) 1 calc PR B 2
 C37 C 0.2183(3) 0.02368(13) 0.0314(3) 0.0762(16) Uani 0.743(6) 1 d PR B 1
 H37A H 0.2201 0.0391 -0.0620 0.091 Uiso 0.743(6) 1 calc PR B 1
 H37B H 0.2685 -0.0134 0.0360 0.091 Uiso 0.743(6) 1 calc PR B 1
 C37A C 0.1711(3) 0.01472(13) 0.1347(3) 0.0762(16) Uani 0.257(6) 1 d PR B 2
 H37C H 0.2187 -0.0220 0.1236 0.091 Uiso 0.257(6) 1 calc PR B 2
 H37D H 0.1374 0.0148 0.2264 0.091 Uiso 0.257(6) 1 calc PR B 2
 C38 C 0.0538(3) 0.01828(13) 0.0500(3) 0.0915(15) Uani 1 1 d R . .
 H38A H 0.0054 0.0556 0.0447 0.137 Uiso 0.743(6) 1 calc PR B 1
 H38B H 0.0544 0.0042 0.1450 0.137 Uiso 0.743(6) 1 calc PR B 1
 H38C H 0.0824 0.0477 -0.0114 0.137 Uiso 0.257(6) 1 calc PR B 2
 H38D H -0.0228 0.0359 0.1021 0.137 Uiso 0.257(6) 1 calc PR B 2
 loop_
  _atom_site_aniso_label
  _atom_site_aniso_U_11
  _atom_site_aniso_U_22
  _atom_site_aniso_U_33
  _atom_site_aniso_U_23
  _atom_site_aniso_U_13
  _atom_site_aniso_U_12
 Rh1 0.01517(12) 0.03461(15) 0.01800(18) 0.000 0.00037(9) 0.000
 P1 0.0172(3) 0.0268(4) 0.0176(5) 0.000 0.0028(3) 0.000
 Si1 0.0239(3) 0.0269(3) 0.0336(4) -0.0030(3) 0.0064(3) 0.0046(3)
 C1 0.0187(9) 0.0237(11) 0.0212(13) -0.0014(9) 0.0021(8) 0.0004(8)
 C2 0.0144(9) 0.0236(10) 0.0202(13) -0.0020(8) -0.0005(8) -0.0008(8)
 C3 0.0142(12) 0.0275(15) 0.0194(18) 0.000 0.0039(11) 0.000
 C6 0.0244(15) 0.0362(19) 0.0148(18) 0.000 -0.0005(12) 0.000
 C7 0.0203(15) 0.051(2) 0.023(2) 0.000 -0.0037(13) 0.000
 C8 0.0378(14) 0.0405(15) 0.0277(16) 0.0066(12) -0.0030(11) 0.0014(12)
 C10 0.0296(13) 0.0469(17) 0.0446(18) -0.0069(13) 0.0159(12) 0.0042(12)
 C11 0.0394(15) 0.0392(16) 0.063(2) -0.0197(15) 0.0087(14) 0.0045(13)
 C12 0.0451(17) 0.0446(17) 0.053(2) 0.0126(14) 0.0125(14) 0.0188(14)
 C13 0.0190(10) 0.0252(11) 0.0277(14) 0.0009(9) 0.0052(9) -0.0002(9)
 C14 0.0578(19) 0.0449(17) 0.0313(18) -0.0030(13) 0.0141(14) -0.0232(15)
 C15 0.074(2) 0.0524(19) 0.040(2) 0.0040(15) 0.0240(17) -0.0251(18)
 C16 0.0433(16) 0.0313(14) 0.062(2) 0.0056(13) 0.0217(15) -0.0079(13)
 C17 0.0316(13) 0.0253(12) 0.057(2) -0.0028(12) 0.0080(12) -0.0047(11)
 C18 0.0280(12) 0.0272(12) 0.0354(16) -0.0020(10) 0.0060(10) -0.0014(10)
 C28 0.0230(15) 0.048(2) 0.021(2) 0.000 0.0009(13) 0.000
 C29 0.027(2) 0.040(3) 0.023(3) 0.010(2) 0.004(2) 0.001(2)
 C30 0.032(2) 0.052(3) 0.028(3) -0.003(2) -0.003(2) -0.004(2)
 C31 0.023(2) 0.061(4) 0.039(4) 0.011(3) 0.001(2) 0.009(3)
 C32 0.0121(13) 0.049(2) 0.031(2) 0.000 0.0030(13) 0.000
 C33 0.015(2) 0.045(3) 0.025(3) 0.001(2) -0.0039(18) -0.009(2)
 C34 0.026(3) 0.039(5) 0.022(5) 0.000(3) -0.012(3) -0.013(3)
 C35 0.032(2) 0.052(3) 0.028(3) -0.003(2) -0.003(2) -0.004(2)
 C36 0.060(2) 0.074(3) 0.053(2) 0.0023(19) 0.0093(17) -0.011(2)
 C37 0.084(4) 0.087(4) 0.061(4) 0.006(3) 0.024(3) -0.011(3)
 C37A 0.084(4) 0.087(4) 0.061(4) 0.006(3) 0.024(3) -0.011(3)
 C38 0.076(3) 0.113(4) 0.080(3) 0.011(3) -0.001(2) -0.020(3)