#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/24/4082493.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_4082493
loop_
_publ_author_name
'Dixon, Lily S. H.'
'Hill, Anthony F.'
'Sinha, Arup'
'Ward, Jas S.'
_publ_section_title
;
 N-Heterocyclic Silyl Pincer Ligands
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              653
_journal_paper_doi               10.1021/om400792j
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C43 H44 N3 P2 Rh1 S2 Si1, 0.5(C6 H6)'
_chemical_formula_sum            'C46 H47 N3 P2 Rh S2 Si'
_chemical_formula_weight         898.97
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.1874(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.03770(10)
_cell_length_b                   19.8396(2)
_cell_length_c                   21.5427(2)
_cell_measurement_reflns_used    87220
_cell_measurement_temperature    200
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     4283.46(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            96525
_diffrn_reflns_theta_full        30.034
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.793
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         12498
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.0017795
_refine_ls_shift/su_mean         0.0000672
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 2.88P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0733
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0733
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                10766
_reflns_number_total             12499
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.86
_oxford_diffrn_Wilson_scale      11.58
_oxford_refine_ls_r_factor_ref   0.0375
_oxford_refine_ls_scale          0.33021(15)
_oxford_reflns_number_all        12498
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            om400792j_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C46 H47 N3 P2 Rh1 S2 Si1'
_cod_database_code               4082493
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE RH  (   1,X'S) H   (   1,X'S) 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 126,X'S) H   (1261,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) 
RIDE C   ( 213,X'S) H   (2131,X'S) 
RIDE C   ( 214,X'S) H   (2141,X'S) 
RIDE C   ( 215,X'S) H   (2151,X'S) 
RIDE C   ( 216,X'S) H   (2161,X'S) 
RIDE C   ( 222,X'S) H   (2221,X'S) 
RIDE C   ( 223,X'S) H   (2231,X'S) 
RIDE C   ( 224,X'S) H   (2241,X'S) 
RIDE C   ( 225,X'S) H   (2251,X'S) 
RIDE C   ( 226,X'S) H   (2261,X'S) 
RIDE C   ( 302,X'S) H   (3021,X'S) H   (3022,X'S) 
RIDE C   ( 303,X'S) H   (3031,X'S) H   (3032,X'S) H   (3033,X'S) 
RIDE C   ( 304,X'S) H   (3041,X'S) H   (3042,X'S) 
RIDE C   ( 305,X'S) H   (3051,X'S) H   (3052,X'S) H   (3053,X'S) 
RIDE C   ( 401,X'S) H   (4011,X'S) 
RIDE C   ( 402,X'S) H   (4021,X'S) 
RIDE C   ( 403,X'S) H   (4031,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
REM NO H   NO #H U MULT DIST 
REM C-H 
REM >4           1.5    .96 DISORDER 
REM 1      1     1.2    .93 C C-H (ACETYLENE) 
REM 1      2     1.2    .93 C-C(H)-C 
REM 1      3     1.2    .98 (C)3-C-H 
REM 2      1     1.2    .93 C=C-H(2) 
REM 2      2     1.2    .97 (C)2-C-(H)2 
REM 3      1     1.5    .96 C-C-(H)3 
REM N-H 
REM >4           1.5    .89 DISORDER 
REM 1      1     1.2    .86 N-N/H 
REM 1      2     1.2    .86 (C)2-N-H 
REM 1      3     1.2    .89 (C)3-N-H 
REM 2      1     1.2    .86 C-N-(H)2 
REM 2      2     1.2    .89 (C)2-N-(H)2 
REM 3      1     1.2    .89 C-H-(H)3 
REM O-H 
REM 1      1     1.5    .82 O-H 
REM 
REM DIST      ESD = 0.02 
REM VIB       ESD = 0.002 
REM ANGLE     ESD = 2.0 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 1) TO H(11) 
CONT C ( 1) TO H(12) 
REST 0.042, 0.002 = H(11,U[ISO]) 
REST 0.042, 0.002 = H(12,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(11) TO C ( 1) TO P(1) 
CONT H(11) TO C ( 1) TO N(1) 
CONT H(12) TO C ( 1) TO P(1) 
CONT H(12) TO C ( 1) TO N(1) 
ANGLE 109.54, 2.0 = 
CONT H(11) TO C ( 1) TO H(12) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 2) TO H(21) 
CONT C ( 2) TO H(22) 
REST 0.033, 0.002 = H(21,U[ISO]) 
REST 0.033, 0.002 = H(22,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(21) TO C ( 2) TO P(2) 
CONT H(21) TO C ( 2) TO N(2) 
CONT H(22) TO C ( 2) TO P(2) 
CONT H(22) TO C ( 2) TO N(2) 
ANGLE 109.54, 2.0 = 
CONT H(21) TO C ( 2) TO H(22) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 4) TO H(41) 
REST 0.042, 0.002 = H(41,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(41) TO C ( 4) TO C(3) 
CONT H(41) TO C ( 4) TO C(5) 
PLANAR C ( 4) C(3) C(5) H(41) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 5) TO H(51) 
REST 0.052, 0.002 = H(51,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(51) TO C ( 5) TO C(4) 
CONT H(51) TO C ( 5) TO C(6) 
PLANAR C ( 5) C(4) C(6) H(51) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 6) TO H(61) 
REST 0.049, 0.002 = H(61,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(61) TO C ( 6) TO C(5) 
CONT H(61) TO C ( 6) TO C(7) 
PLANAR C ( 6) C(5) C(7) H(61) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 7) TO H(71) 
REST 0.040, 0.002 = H(71,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(71) TO C ( 7) TO C(6) 
CONT H(71) TO C ( 7) TO C(8) 
PLANAR C ( 7) C(6) C(8) H(71) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 32) TO H(321) 
REST 0.044, 0.002 = H(321,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(321) TO C ( 32) TO C(31) 
CONT H(321) TO C ( 32) TO C(33) 
PLANAR C ( 32) C(31) C(33) H(321) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 33) TO H(331) 
REST 0.052, 0.002 = H(331,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(331) TO C ( 33) TO C(32) 
CONT H(331) TO C ( 33) TO C(34) 
PLANAR C ( 33) C(32) C(34) H(331) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 34) TO H(341) 
REST 0.045, 0.002 = H(341,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(341) TO C ( 34) TO C(33) 
CONT H(341) TO C ( 34) TO C(35) 
PLANAR C ( 34) C(33) C(35) H(341) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 35) TO H(351) 
REST 0.048, 0.002 = H(351,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(351) TO C ( 35) TO C(34) 
CONT H(351) TO C ( 35) TO C(36) 
PLANAR C ( 35) C(34) C(36) H(351) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 36) TO H(361) 
REST 0.040, 0.002 = H(361,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(361) TO C ( 36) TO C(35) 
CONT H(361) TO C ( 36) TO C(31) 
PLANAR C ( 36) C(35) C(31) H(361) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 112) TO H(1121) 
REST 0.050, 0.002 = H(1121,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1121) TO C ( 112) TO C(111) 
CONT H(1121) TO C ( 112) TO C(113) 
PLANAR C ( 112) C(111) C(113) H(1121) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 113) TO H(1131) 
REST 0.070, 0.002 = H(1131,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1131) TO C ( 113) TO C(112) 
CONT H(1131) TO C ( 113) TO C(114) 
PLANAR C ( 113) C(112) C(114) H(1131) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 114) TO H(1141) 
REST 0.075, 0.002 = H(1141,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1141) TO C ( 114) TO C(113) 
CONT H(1141) TO C ( 114) TO C(115) 
PLANAR C ( 114) C(113) C(115) H(1141) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 115) TO H(1151) 
REST 0.072, 0.002 = H(1151,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1151) TO C ( 115) TO C(114) 
CONT H(1151) TO C ( 115) TO C(116) 
PLANAR C ( 115) C(114) C(116) H(1151) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 116) TO H(1161) 
REST 0.056, 0.002 = H(1161,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1161) TO C ( 116) TO C(115) 
CONT H(1161) TO C ( 116) TO C(111) 
PLANAR C ( 116) C(115) C(111) H(1161) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 122) TO H(1221) 
REST 0.040, 0.002 = H(1221,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1221) TO C ( 122) TO C(121) 
CONT H(1221) TO C ( 122) TO C(123) 
PLANAR C ( 122) C(121) C(123) H(1221) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 123) TO H(1231) 
REST 0.048, 0.002 = H(1231,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1231) TO C ( 123) TO C(122) 
CONT H(1231) TO C ( 123) TO C(124) 
PLANAR C ( 123) C(122) C(124) H(1231) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 124) TO H(1241) 
REST 0.052, 0.002 = H(1241,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1241) TO C ( 124) TO C(123) 
CONT H(1241) TO C ( 124) TO C(125) 
PLANAR C ( 124) C(123) C(125) H(1241) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 125) TO H(1251) 
REST 0.049, 0.002 = H(1251,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1251) TO C ( 125) TO C(124) 
CONT H(1251) TO C ( 125) TO C(126) 
PLANAR C ( 125) C(124) C(126) H(1251) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 126) TO H(1261) 
REST 0.041, 0.002 = H(1261,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1261) TO C ( 126) TO C(121) 
CONT H(1261) TO C ( 126) TO C(125) 
PLANAR C ( 126) C(121) C(125) H(1261) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 212) TO H(2121) 
REST 0.039, 0.002 = H(2121,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(2121) TO C ( 212) TO C(211) 
CONT H(2121) TO C ( 212) TO C(213) 
PLANAR C ( 212) C(211) C(213) H(2121) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 213) TO H(2131) 
REST 0.052, 0.002 = H(2131,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(2131) TO C ( 213) TO C(212) 
CONT H(2131) TO C ( 213) TO C(214) 
PLANAR C ( 213) C(212) C(214) H(2131) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 214) TO H(2141) 
REST 0.068, 0.002 = H(2141,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(2141) TO C ( 214) TO C(213) 
CONT H(2141) TO C ( 214) TO C(215) 
PLANAR C ( 214) C(213) C(215) H(2141) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 215) TO H(2151) 
REST 0.092, 0.002 = H(2151,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(2151) TO C ( 215) TO C(214) 
CONT H(2151) TO C ( 215) TO C(216) 
PLANAR C ( 215) C(214) C(216) H(2151) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 216) TO H(2161) 
REST 0.060, 0.002 = H(2161,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(2161) TO C ( 216) TO C(215) 
CONT H(2161) TO C ( 216) TO C(211) 
PLANAR C ( 216) C(215) C(211) H(2161) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 222) TO H(2221) 
REST 0.042, 0.002 = H(2221,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(2221) TO C ( 222) TO C(221) 
CONT H(2221) TO C ( 222) TO C(223) 
PLANAR C ( 222) C(221) C(223) H(2221) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 223) TO H(2231) 
REST 0.051, 0.002 = H(2231,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(2231) TO C ( 223) TO C(222) 
CONT H(2231) TO C ( 223) TO C(224) 
PLANAR C ( 223) C(222) C(224) H(2231) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 224) TO H(2241) 
REST 0.051, 0.002 = H(2241,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(2241) TO C ( 224) TO C(223) 
CONT H(2241) TO C ( 224) TO C(225) 
PLANAR C ( 224) C(223) C(225) H(2241) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 225) TO H(2251) 
REST 0.050, 0.002 = H(2251,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(2251) TO C ( 225) TO C(224) 
CONT H(2251) TO C ( 225) TO C(226) 
PLANAR C ( 225) C(224) C(226) H(2251) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 226) TO H(2261) 
REST 0.040, 0.002 = H(2261,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(2261) TO C ( 226) TO C(225) 
CONT H(2261) TO C ( 226) TO C(221) 
PLANAR C ( 226) C(225) C(221) H(2261) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 302) TO H(3021) 
CONT C ( 302) TO H(3022) 
REST 0.056, 0.002 = H(3021,U[ISO]) 
REST 0.056, 0.002 = H(3022,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(3021) TO C ( 302) TO N(3) 
CONT H(3021) TO C ( 302) TO C(303) 
CONT H(3022) TO C ( 302) TO N(3) 
CONT H(3022) TO C ( 302) TO C(303) 
ANGLE 109.54, 2.0 = 
CONT H(3021) TO C ( 302) TO H(3022) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 303) TO H(3033) 
CONT C ( 303) TO H(3032) 
CONT C ( 303) TO H(3031) 
REST 0.092, 0.002 = H(3033,U[ISO]) 
REST 0.092, 0.002 = H(3032,U[ISO]) 
REST 0.092, 0.002 = H(3031,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(302) TO C ( 303) TO H(3033) 
CONT C(302) TO C ( 303) TO H(3032) 
CONT C(302) TO C ( 303) TO H(3031) 
ANGLE 0.0, 2.0 = MEAN H(3033) TO C ( 303) TO H(3032) 
CONT H(3033) TO C ( 303) TO H(3031) 
CONT H(3032) TO C ( 303) TO H(3031) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 304) TO H(3041) 
CONT C ( 304) TO H(3042) 
REST 0.052, 0.002 = H(3041,U[ISO]) 
REST 0.052, 0.002 = H(3042,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(3041) TO C ( 304) TO N(3) 
CONT H(3041) TO C ( 304) TO C(305) 
CONT H(3042) TO C ( 304) TO N(3) 
CONT H(3042) TO C ( 304) TO C(305) 
ANGLE 109.54, 2.0 = 
CONT H(3041) TO C ( 304) TO H(3042) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 305) TO H(3053) 
CONT C ( 305) TO H(3052) 
CONT C ( 305) TO H(3051) 
REST 0.096, 0.002 = H(3053,U[ISO]) 
REST 0.096, 0.002 = H(3052,U[ISO]) 
REST 0.096, 0.002 = H(3051,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(304) TO C ( 305) TO H(3053) 
CONT C(304) TO C ( 305) TO H(3052) 
CONT C(304) TO C ( 305) TO H(3051) 
ANGLE 0.0, 2.0 = MEAN H(3053) TO C ( 305) TO H(3052) 
CONT H(3053) TO C ( 305) TO H(3051) 
CONT H(3052) TO C ( 305) TO H(3051) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 401) TO H(4011) 
REST 0.069, 0.002 = H(4011,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(4011) TO C ( 401) TO C(403,-1,1,0,0,1) 
CONT H(4011) TO C ( 401) TO C(402) 
PLANAR C ( 401) C(403,-1,1,0,0,1) C(402) H(4011) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 402) TO H(4021) 
REST 0.082, 0.002 = H(4021,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(4021) TO C ( 402) TO C(401) 
CONT H(4021) TO C ( 402) TO C(403) 
PLANAR C ( 402) C(401) C(403) H(4021) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 403) TO H(4031) 
REST 0.080, 0.002 = H(4031,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(4031) TO C ( 403) TO C(402) 
CONT H(4031) TO C ( 403) TO C(401,-1,1,0,0,1) 
PLANAR C ( 403) C(402) C(401,-1,1,0,0,1) H(4031) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
N1 N 0.09200(13) 0.17454(7) 0.75289(6) 0.0252 1.0000 Uani D
N2 N -0.04625(13) 0.14799(6) 0.65175(6) 0.0244 1.0000 Uani D
N3 N 0.16026(16) 0.49969(7) 0.59845(8) 0.0361 1.0000 Uani D
P1 P 0.13248(4) 0.31246(2) 0.761277(18) 0.0241 1.0000 Uani D
P2 P -0.08487(4) 0.26068(2) 0.579857(18) 0.0231 1.0000 Uani D
Rh1 Rh 0.032128(11) 0.308728(6) 0.663316(5) 0.0214 1.0000 Uani .
S1 S 0.20943(4) 0.36763(2) 0.612512(19) 0.0279 1.0000 Uani .
S2 S -0.03255(4) 0.42957(2) 0.65100(2) 0.0326 1.0000 Uani .
Si1 Si 0.09322(4) 0.19849(2) 0.673952(19) 0.0220 1.0000 Uani .
C1 C 0.12342(19) 0.22661(8) 0.79879(7) 0.0328 1.0000 Uani D
C2 C -0.14288(16) 0.17594(8) 0.60568(7) 0.0276 1.0000 Uani D
C3 C -0.01853(16) 0.13190(8) 0.76103(7) 0.0269 1.0000 Uani D
C4 C -0.05723(19) 0.10532(9) 0.81702(8) 0.0360 1.0000 Uani D
C5 C -0.1719(2) 0.06534(10) 0.81773(9) 0.0430 1.0000 Uani D
C6 C -0.24701(19) 0.05221(9) 0.76372(10) 0.0417 1.0000 Uani D
C7 C -0.20883(17) 0.07807(9) 0.70707(8) 0.0341 1.0000 Uani D
C8 C -0.09487(16) 0.11743(8) 0.70529(7) 0.0266 1.0000 Uani D
C31 C 0.24834(15) 0.16273(8) 0.64219(7) 0.0253 1.0000 Uani D
C32 C 0.32007(19) 0.19391(9) 0.59691(9) 0.0379 1.0000 Uani D
C33 C 0.43456(19) 0.16432(10) 0.57506(10) 0.0443 1.0000 Uani D
C34 C 0.47766(17) 0.10303(10) 0.59837(9) 0.0389 1.0000 Uani D
C35 C 0.40827(19) 0.07084(10) 0.64352(9) 0.0405 1.0000 Uani D
C36 C 0.29496(17) 0.10069(9) 0.66515(8) 0.0333 1.0000 Uani D
C111 C 0.30778(16) 0.33686(9) 0.76445(7) 0.0313 1.0000 Uani D
C112 C 0.33992(19) 0.40553(11) 0.76725(9) 0.0421 1.0000 Uani D
C113 C 0.4698(2) 0.42681(14) 0.76004(10) 0.0575 1.0000 Uani D
C114 C 0.5668(2) 0.38050(16) 0.74948(10) 0.0635 1.0000 Uani D
C115 C 0.5375(2) 0.31289(16) 0.74645(10) 0.0630 1.0000 Uani D
C116 C 0.40695(19) 0.29047(12) 0.75396(9) 0.0452 1.0000 Uani D
C121 C 0.06403(16) 0.36237(8) 0.82316(7) 0.0277 1.0000 Uani D
C122 C -0.06564(17) 0.38659(9) 0.81618(8) 0.0339 1.0000 Uani D
C123 C -0.12613(19) 0.41584(9) 0.86600(9) 0.0403 1.0000 Uani D
C124 C -0.0572(2) 0.42068(10) 0.92308(9) 0.0432 1.0000 Uani D
C125 C 0.0730(2) 0.39799(10) 0.93040(9) 0.0427 1.0000 Uani D
C126 C 0.13414(18) 0.36928(9) 0.88061(8) 0.0353 1.0000 Uani D
C211 C 0.00361(16) 0.24658(8) 0.50931(7) 0.0278 1.0000 Uani D
C212 C 0.05894(18) 0.30303(9) 0.48177(8) 0.0331 1.0000 Uani D
C213 C 0.1324(2) 0.29659(11) 0.42971(9) 0.0426 1.0000 Uani D
C214 C 0.1507(2) 0.23389(13) 0.40389(10) 0.0583 1.0000 Uani D
C215 C 0.0959(3) 0.17817(13) 0.43034(12) 0.0749 1.0000 Uani D
C216 C 0.0232(2) 0.18394(10) 0.48289(10) 0.0529 1.0000 Uani D
C221 C -0.24442(15) 0.29614(8) 0.55093(7) 0.0264 1.0000 Uani D
C222 C -0.29931(18) 0.28255(10) 0.49170(8) 0.0367 1.0000 Uani D
C223 C -0.4287(2) 0.30357(11) 0.47490(9) 0.0439 1.0000 Uani D
C224 C -0.50271(18) 0.33821(10) 0.51658(9) 0.0421 1.0000 Uani D
C225 C -0.44793(18) 0.35238(10) 0.57506(9) 0.0408 1.0000 Uani D
C226 C -0.31936(17) 0.33171(9) 0.59249(8) 0.0348 1.0000 Uani D
C301 C 0.11799(16) 0.44009(8) 0.61817(7) 0.0278 1.0000 Uani .
C302 C 0.2876(2) 0.50665(11) 0.56851(10) 0.0461 1.0000 Uani D
C303 C 0.2714(3) 0.49778(14) 0.49838(11) 0.0637 1.0000 Uani D
C304 C 0.0816(2) 0.56124(9) 0.60601(11) 0.0473 1.0000 Uani D
C305 C 0.1095(3) 0.59315(12) 0.66915(14) 0.0677 1.0000 Uani D
C401 C 0.0140(3) 0.01063(11) 0.56281(11) 0.0629 1.0000 Uani D
C402 C 0.1244(3) 0.00570(11) 0.52850(15) 0.0664 1.0000 Uani D
C403 C 0.1093(3) -0.00510(11) 0.46554(14) 0.0642 1.0000 Uani D
H1 H -0.0852 0.2817 0.6984 0.0391 1.0000 Uiso R
H11 H 0.0538 0.2287 0.8272 0.0398 1.0000 Uiso DR
H12 H 0.2069 0.2180 0.8233 0.0400 1.0000 Uiso DR
H21 H -0.2286 0.1843 0.6240 0.0327 1.0000 Uiso DR
H22 H -0.1567 0.1462 0.5700 0.0328 1.0000 Uiso DR
H41 H -0.0055 0.1143 0.8539 0.0424 1.0000 Uiso DR
H51 H -0.1969 0.0468 0.8556 0.0520 1.0000 Uiso DR
H61 H -0.3247 0.0257 0.7645 0.0499 1.0000 Uiso DR
H71 H -0.2603 0.0683 0.6701 0.0413 1.0000 Uiso DR
H321 H 0.2915 0.2355 0.5809 0.0466 1.0000 Uiso DR
H331 H 0.4828 0.1860 0.5442 0.0534 1.0000 Uiso DR
H341 H 0.5536 0.0830 0.5837 0.0469 1.0000 Uiso DR
H351 H 0.4370 0.0289 0.6604 0.0498 1.0000 Uiso DR
H361 H 0.2495 0.0794 0.6964 0.0403 1.0000 Uiso DR
H1121 H 0.2719 0.4379 0.7732 0.0502 1.0000 Uiso DR
H1131 H 0.4913 0.4731 0.7621 0.0693 1.0000 Uiso DR
H1141 H 0.6544 0.3956 0.7442 0.0767 1.0000 Uiso DR
H1151 H 0.6017 0.2810 0.7397 0.0754 1.0000 Uiso DR
H1161 H 0.3871 0.2446 0.7516 0.0525 1.0000 Uiso DR
H1221 H -0.1123 0.3830 0.7776 0.0406 1.0000 Uiso DR
H1231 H -0.2138 0.4313 0.8598 0.0475 1.0000 Uiso DR
H1241 H -0.0993 0.4384 0.9571 0.0525 1.0000 Uiso DR
H1251 H 0.1209 0.4021 0.9685 0.0516 1.0000 Uiso DR
H1261 H 0.2219 0.3542 0.8849 0.0419 1.0000 Uiso DR
H2121 H 0.0475 0.3453 0.4991 0.0400 1.0000 Uiso DR
H2131 H 0.1700 0.3349 0.4121 0.0517 1.0000 Uiso DR
H2141 H 0.2023 0.2292 0.3696 0.0703 1.0000 Uiso DR
H2151 H 0.1050 0.1357 0.4128 0.0902 1.0000 Uiso DR
H2161 H -0.0135 0.1456 0.5005 0.0643 1.0000 Uiso DR
H2221 H -0.2491 0.2585 0.4635 0.0442 1.0000 Uiso DR
H2231 H -0.4655 0.2928 0.4362 0.0533 1.0000 Uiso DR
H2241 H -0.5924 0.3509 0.5051 0.0511 1.0000 Uiso DR
H2251 H -0.4964 0.3761 0.6030 0.0495 1.0000 Uiso DR
H2261 H -0.2819 0.3416 0.6322 0.0417 1.0000 Uiso DR
H3021 H 0.3193 0.5517 0.5787 0.0551 1.0000 Uiso DR
H3022 H 0.3512 0.4737 0.5870 0.0549 1.0000 Uiso DR
H3031 H 0.2383 0.4529 0.4889 0.0940 1.0000 Uiso DR
H3032 H 0.2105 0.5305 0.4808 0.0941 1.0000 Uiso DR
H3033 H 0.3565 0.5037 0.4805 0.0952 1.0000 Uiso DR
H3041 H 0.1057 0.5919 0.5737 0.0573 1.0000 Uiso DR
H3042 H -0.0142 0.5496 0.6001 0.0556 1.0000 Uiso DR
H3051 H 0.0861 0.5619 0.7019 0.1020 1.0000 Uiso DR
H3052 H 0.2022 0.6036 0.6752 0.1012 1.0000 Uiso DR
H3053 H 0.0578 0.6339 0.6724 0.1018 1.0000 Uiso DR
H4011 H 0.0247 0.0175 0.6061 0.0769 1.0000 Uiso DR
H4021 H 0.2092 0.0101 0.5478 0.0808 1.0000 Uiso DR
H4031 H 0.1852 -0.0088 0.4420 0.0774 1.0000 Uiso DR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Rh -1.1178 0.9187 19.2957 0.7515 14.3501 8.2176 4.7343 25.8749 1.2892 98.6062
5.3280 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 2 4 0.130
0 -2 -4 0.100
0 3 -2 0.100
0 -3 2 0.140
6 -1 -6 0.147
-2 0 -1 0.146
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Si1 . N1 C1 . 116.82(10) yes
Si1 . N1 C3 . 109.14(10) yes
C1 . N1 C3 . 118.91(13) yes
Si1 . N2 C2 . 117.12(10) yes
Si1 . N2 C8 . 109.07(10) yes
C2 . N2 C8 . 118.14(12) yes
C301 . N3 C302 . 121.53(16) yes
C301 . N3 C304 . 121.30(16) yes
C302 . N3 C304 . 117.17(16) yes
Rh1 . P1 C1 . 109.63(5) yes
Rh1 . P1 C111 . 114.69(5) yes
C1 . P1 C111 . 107.02(8) yes
Rh1 . P1 C121 . 121.79(6) yes
C1 . P1 C121 . 98.49(7) yes
C111 . P1 C121 . 103.32(8) yes
Rh1 . P2 C2 . 107.06(5) yes
Rh1 . P2 C211 . 117.64(5) yes
C2 . P2 C211 . 106.47(7) yes
Rh1 . P2 C221 . 120.47(5) yes
C2 . P2 C221 . 99.54(7) yes
C211 . P2 C221 . 103.48(7) yes
P2 . Rh1 P1 . 156.077(15) yes
P2 . Rh1 S1 . 101.624(14) yes
P1 . Rh1 S1 . 95.944(14) yes
P2 . Rh1 S2 . 101.347(15) yes
P1 . Rh1 S2 . 99.530(15) yes
S1 . Rh1 S2 . 71.567(14) yes
P2 . Rh1 Si1 . 78.678(15) yes
P1 . Rh1 Si1 . 80.574(15) yes
S1 . Rh1 Si1 . 107.812(14) yes
S2 . Rh1 Si1 . 179.375(15) yes
P2 . Rh1 H1 . 82.4 no
P1 . Rh1 H1 . 82.4 no
S1 . Rh1 H1 . 171.8 no
S2 . Rh1 H1 . 100.7 no
Si1 . Rh1 H1 . 79.9 no
Rh1 . S1 C301 . 87.88(6) yes
Rh1 . S2 C301 . 86.04(5) yes
N1 . Si1 N2 . 93.46(6) yes
N1 . Si1 Rh1 . 109.79(5) yes
N2 . Si1 Rh1 . 108.20(5) yes
N1 . Si1 C31 . 107.45(7) yes
N2 . Si1 C31 . 110.40(7) yes
Rh1 . Si1 C31 . 123.41(5) yes
P1 . C1 N1 . 111.33(11) yes
P1 . C1 H11 . 106.9 no
N1 . C1 H11 . 109.1 no
P1 . C1 H12 . 109.1 no
N1 . C1 H12 . 113.0 no
H11 . C1 H12 . 107.2 no
P2 . C2 N2 . 109.72(10) yes
P2 . C2 H21 . 105.2 no
N2 . C2 H21 . 110.9 no
P2 . C2 H22 . 110.1 no
N2 . C2 H22 . 111.5 no
H21 . C2 H22 . 109.3 no
N1 . C3 C4 . 126.38(15) yes
N1 . C3 C8 . 114.02(13) yes
C4 . C3 C8 . 119.59(15) yes
C3 . C4 C5 . 119.61(17) yes
C3 . C4 H41 . 119.5 no
C5 . C4 H41 . 120.9 no
C4 . C5 C6 . 120.70(16) yes
C4 . C5 H51 . 119.4 no
C6 . C5 H51 . 119.9 no
C5 . C6 C7 . 120.36(17) yes
C5 . C6 H61 . 120.5 no
C7 . C6 H61 . 119.2 no
C6 . C7 C8 . 119.83(17) yes
C6 . C7 H71 . 119.8 no
C8 . C7 H71 . 120.4 no
C3 . C8 N2 . 114.17(13) yes
C3 . C8 C7 . 119.89(14) yes
N2 . C8 C7 . 125.91(15) yes
Si1 . C31 C32 . 124.13(12) yes
Si1 . C31 C36 . 118.21(12) yes
C32 . C31 C36 . 117.66(15) yes
C31 . C32 C33 . 121.22(17) yes
C31 . C32 H321 . 119.5 no
C33 . C32 H321 . 119.3 no
C32 . C33 C34 . 119.78(17) yes
C32 . C33 H331 . 120.6 no
C34 . C33 H331 . 119.6 no
C33 . C34 C35 . 120.26(16) yes
C33 . C34 H341 . 120.0 no
C35 . C34 H341 . 119.7 no
C34 . C35 C36 . 119.59(17) yes
C34 . C35 H351 . 121.4 no
C36 . C35 H351 . 119.0 no
C31 . C36 C35 . 121.49(16) yes
C31 . C36 H361 . 119.1 no
C35 . C36 H361 . 119.4 no
P1 . C111 C112 . 118.65(14) yes
P1 . C111 C116 . 121.28(15) yes
C112 . C111 C116 . 119.22(18) yes
C111 . C112 C113 . 120.4(2) yes
C111 . C112 H1121 . 119.8 no
C113 . C112 H1121 . 119.7 no
C112 . C113 C114 . 119.8(2) yes
C112 . C113 H1131 . 120.3 no
C114 . C113 H1131 . 120.0 no
C113 . C114 C115 . 120.8(2) yes
C113 . C114 H1141 . 119.0 no
C115 . C114 H1141 . 120.2 no
C114 . C115 C116 . 120.2(2) yes
C114 . C115 H1151 . 121.9 no
C116 . C115 H1151 . 117.9 no
C115 . C116 C111 . 119.6(2) yes
C115 . C116 H1161 . 120.1 no
C111 . C116 H1161 . 120.3 no
P1 . C121 C122 . 119.84(13) yes
P1 . C121 C126 . 120.60(13) yes
C122 . C121 C126 . 119.05(15) yes
C121 . C122 C123 . 120.57(17) yes
C121 . C122 H1221 . 119.4 no
C123 . C122 H1221 . 120.0 no
C122 . C123 C124 . 119.90(18) yes
C122 . C123 H1231 . 118.4 no
C124 . C123 H1231 . 121.7 no
C123 . C124 C125 . 120.16(17) yes
C123 . C124 H1241 . 120.0 no
C125 . C124 H1241 . 119.9 no
C124 . C125 C126 . 120.08(18) yes
C124 . C125 H1251 . 120.7 no
C126 . C125 H1251 . 119.3 no
C121 . C126 C125 . 120.19(17) yes
C121 . C126 H1261 . 119.0 no
C125 . C126 H1261 . 120.8 no
P2 . C211 C212 . 117.03(12) yes
P2 . C211 C216 . 124.51(14) yes
C212 . C211 C216 . 118.42(16) yes
C211 . C212 C213 . 120.88(17) yes
C211 . C212 H2121 . 119.6 no
C213 . C212 H2121 . 119.5 no
C212 . C213 C214 . 119.97(18) yes
C212 . C213 H2131 . 119.9 no
C214 . C213 H2131 . 120.1 no
C213 . C214 C215 . 119.57(19) yes
C213 . C214 H2141 . 120.2 no
C215 . C214 H2141 . 120.2 no
C214 . C215 C216 . 121.0(2) yes
C214 . C215 H2151 . 120.7 no
C216 . C215 H2151 . 118.3 no
C211 . C216 C215 . 120.2(2) yes
C211 . C216 H2161 . 119.7 no
C215 . C216 H2161 . 120.1 no
P2 . C221 C222 . 122.31(13) yes
P2 . C221 C226 . 118.06(12) yes
C222 . C221 C226 . 119.23(15) yes
C221 . C222 C223 . 119.84(17) yes
C221 . C222 H2221 . 119.6 no
C223 . C222 H2221 . 120.6 no
C222 . C223 C224 . 120.51(18) yes
C222 . C223 H2231 . 119.2 no
C224 . C223 H2231 . 120.2 no
C223 . C224 C225 . 119.72(17) yes
C223 . C224 H2241 . 119.7 no
C225 . C224 H2241 . 120.5 no
C224 . C225 C226 . 120.43(18) yes
C224 . C225 H2251 . 120.2 no
C226 . C225 H2251 . 119.3 no
C221 . C226 C225 . 120.25(17) yes
C221 . C226 H2261 . 119.3 no
C225 . C226 H2261 . 120.4 no
S2 . C301 S1 . 114.48(9) yes
S2 . C301 N3 . 122.83(13) yes
S1 . C301 N3 . 122.69(13) yes
N3 . C302 C303 . 112.17(18) yes
N3 . C302 H3021 . 105.6 no
C303 . C302 H3021 . 110.3 no
N3 . C302 H3022 . 108.7 no
C303 . C302 H3022 . 110.9 no
H3021 . C302 H3022 . 108.9 no
C302 . C303 H3031 . 109.4 no
C302 . C303 H3032 . 110.3 no
H3031 . C303 H3032 . 109.7 no
C302 . C303 H3033 . 109.6 no
H3031 . C303 H3033 . 109.2 no
H3032 . C303 H3033 . 108.7 no
N3 . C304 C305 . 111.98(18) yes
N3 . C304 H3041 . 106.7 no
C305 . C304 H3041 . 110.0 no
N3 . C304 H3042 . 108.4 no
C305 . C304 H3042 . 110.1 no
H3041 . C304 H3042 . 109.6 no
C304 . C305 H3051 . 110.1 no
C304 . C305 H3052 . 110.1 no
H3051 . C305 H3052 . 108.1 no
C304 . C305 H3053 . 110.0 no
H3051 . C305 H3053 . 109.1 no
H3052 . C305 H3053 . 109.4 no
C403 2_556 C401 C402 . 119.8(2) yes
C403 2_556 C401 H4011 . 120.6 no
C402 . C401 H4011 . 119.5 no
C401 . C402 C403 . 119.7(2) yes
C401 . C402 H4021 . 120.0 no
C403 . C402 H4021 . 120.3 no
C402 . C403 C401 2_556 120.5(2) yes
C402 . C403 H4031 . 119.7 no
C401 2_556 C403 H4031 . 119.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 Si1 . 1.7664(13) yes
N1 C1 . 1.453(2) yes
N1 C3 . 1.414(2) yes
N2 Si1 . 1.7658(13) yes
N2 C2 . 1.458(2) yes
N2 C8 . 1.4136(19) yes
N3 C301 . 1.334(2) yes
N3 C302 . 1.470(3) yes
N3 C304 . 1.468(2) yes
P1 Rh1 . 2.2885(4) yes
P1 C1 . 1.8896(17) yes
P1 C111 . 1.8226(17) yes
P1 C121 . 1.8252(16) yes
P2 Rh1 . 2.2991(4) yes
P2 C2 . 1.8738(16) yes
P2 C211 . 1.8239(16) yes
P2 C221 . 1.8267(16) yes
Rh1 S1 . 2.4387(4) yes
Rh1 S2 . 2.4940(4) yes
Rh1 Si1 . 2.2796(4) yes
Rh1 H1 . 1.532 no
S1 C301 . 1.7137(16) yes
S2 C301 . 1.7164(17) yes
Si1 C31 . 1.8746(15) yes
C1 H11 . 0.956 no
C1 H12 . 0.980 no
C2 H21 . 0.980 no
C2 H22 . 0.973 no
C3 C4 . 1.391(2) yes
C3 C8 . 1.418(2) yes
C4 C5 . 1.399(3) yes
C4 H41 . 0.942 no
C5 C6 . 1.376(3) yes
C5 H51 . 0.940 no
C6 C7 . 1.397(2) yes
C6 H61 . 0.942 no
C7 C8 . 1.387(2) yes
C7 H71 . 0.945 no
C31 C32 . 1.389(2) yes
C31 C36 . 1.397(2) yes
C32 C33 . 1.395(2) yes
C32 H321 . 0.932 no
C33 C34 . 1.376(3) yes
C33 H331 . 0.947 no
C34 C35 . 1.384(3) yes
C34 H341 . 0.930 no
C35 C36 . 1.386(2) yes
C35 H351 . 0.946 no
C36 H361 . 0.935 no
C111 C112 . 1.401(3) yes
C111 C116 . 1.383(3) yes
C112 C113 . 1.388(3) yes
C112 H1121 . 0.952 no
C113 C114 . 1.367(4) yes
C113 H1131 . 0.944 no
C114 C115 . 1.374(4) yes
C114 H1141 . 0.942 no
C115 C116 . 1.402(3) yes
C115 H1151 . 0.920 no
C116 H1161 . 0.932 no
C121 C122 . 1.388(2) yes
C121 C126 . 1.396(2) yes
C122 C123 . 1.389(2) yes
C122 H1221 . 0.934 no
C123 C124 . 1.380(3) yes
C123 H1231 . 0.935 no
C124 C125 . 1.384(3) yes
C124 H1241 . 0.935 no
C125 C126 . 1.387(2) yes
C125 H1251 . 0.931 no
C126 H1261 . 0.930 no
C211 C212 . 1.397(2) yes
C211 C216 . 1.385(2) yes
C212 C213 . 1.382(2) yes
C212 H2121 . 0.927 no
C213 C214 . 1.379(3) yes
C213 H2131 . 0.938 no
C214 C215 . 1.373(4) yes
C214 H2141 . 0.930 no
C215 C216 . 1.385(3) yes
C215 H2151 . 0.930 no
C216 H2161 . 0.935 no
C221 C222 . 1.388(2) yes
C221 C226 . 1.393(2) yes
C222 C223 . 1.393(3) yes
C222 H2221 . 0.941 no
C223 C224 . 1.380(3) yes
C223 H2231 . 0.917 no
C224 C225 . 1.375(3) yes
C224 H2241 . 0.954 no
C225 C226 . 1.386(2) yes
C225 H2251 . 0.924 no
C226 H2261 . 0.935 no
C302 C303 . 1.521(3) yes
C302 H3021 . 0.970 no
C302 H3022 . 0.982 no
C303 H3031 . 0.968 no
C303 H3032 . 0.955 no
C303 H3033 . 0.963 no
C304 C305 . 1.512(3) yes
C304 H3041 . 0.965 no
C304 H3042 . 0.991 no
C305 H3051 . 0.977 no
C305 H3052 . 0.955 no
C305 H3053 . 0.964 no
C401 C403 2_556 1.353(4) yes
C401 C402 . 1.370(4) yes
C401 H4011 . 0.943 no
C402 C403 . 1.373(4) yes
C402 H4021 . 0.931 no
C403 H4031 . 0.942 no
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
-3 0 3 x
#END Loops that were not found in dictionaries
