N-Heterocyclic Silyl Pincer Ligands
Dixon, Lily S. H.; Hill, Anthony F.; Sinha, Arup; Ward, Jas S.; Organometallics 33 (2014) 653–; doi:10.1021/om400792j

data_4082493
_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       \w
_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/[\s^2^(F^2^) + ( 0.03P)^2^ + 2.88P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/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>2.0\s(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
_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                                                                             
;