The role of neutral Rh(PONOP)H, free NMe<sub>2</sub>H, boronium and ammonium salts in the dehydrocoupling of dimethylamine-borane using the cationic pincer [Rh(PONOP)(η<sup>2</sup>-H<sub>2</sub>)]<sup>+</sup> catalyst.
Spearing-Ewyn, E Anastasia K; Beattie, Nicholas A.; Colebatch, Annie L.; Martinez-Martinez, Antonio J; Docker, Andrew; Boyd, Timothy M.; Baillie, Gregg; Reed, Rachel; Macgregor, Stuart A.; Weller, Andrew S.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14724–14736; doi:10.1039/c9dt03358k

data_7701213
_publ_section_title
;
 The role of neutral Rh(PONOP)H, free NMe<sub>2</sub>H, boronium and
 ammonium salts in the dehydrocoupling of dimethylamine-borane using the
 cationic pincer [Rh(PONOP)(\h<sup>2</sup>-H<sub>2</sub>)]<sup>+</sup>
 catalyst.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14724
_journal_page_last               14736
_journal_paper_doi               10.1039/c9dt03358k
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        SYN
_chemical_formula_moiety         'C24 H51 B1 N2 O2 P2 Rh1, C32 H12 B1 F24'
_chemical_formula_sum            'C56 H63 B2 F24 N2 O2 P2 Rh'
_chemical_formula_weight         1438.55
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2016-02-03
_audit_creation_method           CRYSTALS_ver_14.43
_audit_update_record
;
2019-05-20 deposited with the CCDC.    2019-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9435(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.66700(10)
_cell_length_b                   18.7076(2)
_cell_length_c                   26.9666(3)
_cell_measurement_reflns_used    12673
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     6366.48(11)
_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    'CAMERON (Watkin et al., 1996)'
_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      150
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.968
_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  0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22651
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         5.108
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9179
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         14142
_refine_ls_number_restraints     924
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.0124477
_refine_ls_shift/su_mean         0.0001442
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 19.6 28.0 13.1 3.33 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1348
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1348
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                10850
_reflns_number_total             14142
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.92
_oxford_diffrn_Wilson_scale      30.96
_oxford_refine_ls_r_factor_ref   0.0711
_oxford_refine_ls_scale          0.19730(9)
_oxford_reflns_number_all        14142
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '001alc16 At 16: 3 on 3/ 2'
_cod_data_source_file            c9dt03358k2.cif
_cod_data_source_block           001ALC16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7701212--7701213.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C56 H63 B2 F24 N2 O2 P2 Rh1'
_cod_database_code               7701213
_iucr_refine_instructions_details_constraints
;
BLOCK 
CONT SCALE 
CONT F    (    1 ,X'S,U'S)  UNTIL B    (    2 ) 
CONT H    (   13 ,X'S)  UNTIL H    (    2 ) 
CONT F    (   40 ,X'S,U'S)  UNTIL F    (  171 ) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
NO 
SAME C(45) C(48) F(160) F(171) F(180) AND 
CONT C(45) C(48) F(171) F(180) F(160) AND 
CONT C(45) C(48) F(180) F(160) F(171) AND 
CONT C(45) C(48) F(161) F(170) F(181) AND 
CONT C(45) C(48) F(170) F(181) F(161) AND 
CONT C(45) C(48) F(181) F(161) F(170) 
DELU 0.015 C(45) C(48) F(160) F(171) F(180) AND 
CONT C(45) C(48) F(171) F(180) F(160) AND 
CONT C(45) C(48) F(180) F(160) F(171) AND 
CONT C(45) C(48) F(161) F(170) F(181) AND 
CONT C(45) C(48) F(170) F(181) F(161) AND 
CONT C(45) C(48) F(181) F(161) F(170) 
SIMU 0.015 C(45) C(48) F(160) F(171) F(180) AND 
CONT C(45) C(48) F(171) F(180) F(160) AND 
CONT C(45) C(48) F(180) F(160) F(171) AND 
CONT C(45) C(48) F(161) F(170) F(181) AND 
CONT C(45) C(48) F(170) F(181) F(161) AND 
CONT C(45) C(48) F(181) F(161) F(170) 
SAME C(43) C(47) F(130) F(141) F(151) AND 
CONT C(43) C(47) F(141) F(151) F(130) AND 
CONT C(43) C(47) F(151) F(130) F(141) AND 
CONT C(43) C(47) F(131) F(140) F(150) AND 
CONT C(43) C(47) F(140) F(150) F(131) AND 
CONT C(43) C(47) F(150) F(131) F(140) 
DELU 0.015 C(43) C(47) F(130) F(141) F(151) AND 
CONT C(43) C(47) F(141) F(151) F(130) AND 
CONT C(43) C(47) F(151) F(130) F(141) AND 
CONT C(43) C(47) F(131) F(140) F(150) AND 
CONT C(43) C(47) F(140) F(150) F(131) AND 
CONT C(43) C(47) F(150) F(131) F(140) 
SIMU 0.015 C(43) C(47) F(130) F(141) F(151) AND 
CONT C(43) C(47) F(141) F(151) F(130) AND 
CONT C(43) C(47) F(151) F(130) F(141) AND 
CONT C(43) C(47) F(131) F(140) F(150) AND 
CONT C(43) C(47) F(140) F(150) F(131) AND 
CONT C(43) C(47) F(150) F(131) F(140) 
SAME C(29) C(32) F(40) F(51) F(61) AND 
CONT C(29) C(32) F(51) F(61) F(40) AND 
CONT C(29) C(32) F(61) F(40) F(51) AND 
CONT C(29) C(32) F(41) F(50) F(60) AND 
CONT C(29) C(32) F(50) F(60) F(41) AND 
CONT C(29) C(32) F(60) F(41) F(50) 
DELU 0.015 C(29) C(32) F(40) F(51) F(61) AND 
CONT C(29) C(32) F(51) F(61) F(40) AND 
CONT C(29) C(32) F(61) F(40) F(51) AND 
CONT C(29) C(32) F(41) F(50) F(60) AND 
CONT C(29) C(32) F(50) F(60) F(41) AND 
CONT C(29) C(32) F(60) F(41) F(50) 
SIMU 0.015 C(29) C(32) F(40) F(51) F(61) AND 
CONT C(29) C(32) F(51) F(61) F(40) AND 
CONT C(29) C(32) F(61) F(40) F(51) AND 
CONT C(29) C(32) F(41) F(50) F(60) AND 
CONT C(29) C(32) F(50) F(60) F(41) AND 
CONT C(29) C(32) F(60) F(41) F(50) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
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            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 1) TO H(13) 
CONT C ( 1) TO H(11) 
CONT C ( 1) TO H(12) 
REST 0.069, 0.002 = H(13,U[ISO]) 
REST 0.069, 0.002 = H(11,U[ISO]) 
REST 0.069, 0.002 = H(12,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT N(1) TO C ( 1) TO H(13) 
CONT N(1) TO C ( 1) TO H(11) 
CONT N(1) TO C ( 1) TO H(12) 
ANGLE 0.0, 2.0 = MEAN H(13) TO C ( 1) TO H(11) 
CONT H(13) TO C ( 1) TO H(12) 
CONT H(11) TO C ( 1) TO H(12) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 2) TO H(21) 
CONT C ( 2) TO H(23) 
CONT C ( 2) TO H(22) 
REST 0.093, 0.002 = H(21,U[ISO]) 
REST 0.093, 0.002 = H(23,U[ISO]) 
REST 0.093, 0.002 = H(22,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT N(1) TO C ( 2) TO H(21) 
CONT N(1) TO C ( 2) TO H(23) 
CONT N(1) TO C ( 2) TO H(22) 
ANGLE 0.0, 2.0 = MEAN H(21) TO C ( 2) TO H(23) 
CONT H(21) TO C ( 2) TO H(22) 
CONT H(23) TO C ( 2) TO H(22) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 3) TO H(32) 
CONT C ( 3) TO H(31) 
CONT C ( 3) TO H(33) 
REST 0.095, 0.002 = H(32,U[ISO]) 
REST 0.095, 0.002 = H(31,U[ISO]) 
REST 0.095, 0.002 = H(33,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT N(1) TO C ( 3) TO H(32) 
CONT N(1) TO C ( 3) TO H(31) 
CONT N(1) TO C ( 3) TO H(33) 
ANGLE 0.0, 2.0 = MEAN H(32) TO C ( 3) TO H(31) 
CONT H(32) TO C ( 3) TO H(33) 
CONT H(31) TO C ( 3) TO H(33) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 5) TO H(52) 
CONT C ( 5) TO H(53) 
CONT C ( 5) TO H(51) 
REST 0.082, 0.002 = H(52,U[ISO]) 
REST 0.082, 0.002 = H(53,U[ISO]) 
REST 0.082, 0.002 = H(51,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(4) TO C ( 5) TO H(52) 
CONT C(4) TO C ( 5) TO H(53) 
CONT C(4) TO C ( 5) TO H(51) 
ANGLE 0.0, 2.0 = MEAN H(52) TO C ( 5) TO H(53) 
CONT H(52) TO C ( 5) TO H(51) 
CONT H(53) TO C ( 5) TO H(51) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 6) TO H(63) 
CONT C ( 6) TO H(61) 
CONT C ( 6) TO H(62) 
REST 0.084, 0.002 = H(63,U[ISO]) 
REST 0.084, 0.002 = H(61,U[ISO]) 
REST 0.084, 0.002 = H(62,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(4) TO C ( 6) TO H(63) 
CONT C(4) TO C ( 6) TO H(61) 
CONT C(4) TO C ( 6) TO H(62) 
ANGLE 0.0, 2.0 = MEAN H(63) TO C ( 6) TO H(61) 
CONT H(63) TO C ( 6) TO H(62) 
CONT H(61) TO C ( 6) TO H(62) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 7) TO H(71) 
CONT C ( 7) TO H(73) 
CONT C ( 7) TO H(72) 
REST 0.081, 0.002 = H(71,U[ISO]) 
REST 0.081, 0.002 = H(73,U[ISO]) 
REST 0.081, 0.002 = H(72,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(4) TO C ( 7) TO H(71) 
CONT C(4) TO C ( 7) TO H(73) 
CONT C(4) TO C ( 7) TO H(72) 
ANGLE 0.0, 2.0 = MEAN H(71) TO C ( 7) TO H(73) 
CONT H(71) TO C ( 7) TO H(72) 
CONT H(73) TO C ( 7) TO H(72) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 9) TO H(92) 
CONT C ( 9) TO H(91) 
CONT C ( 9) TO H(93) 
REST 0.071, 0.002 = H(92,U[ISO]) 
REST 0.071, 0.002 = H(91,U[ISO]) 
REST 0.071, 0.002 = H(93,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(8) TO C ( 9) TO H(92) 
CONT C(8) TO C ( 9) TO H(91) 
CONT C(8) TO C ( 9) TO H(93) 
ANGLE 0.0, 2.0 = MEAN H(92) TO C ( 9) TO H(91) 
CONT H(92) TO C ( 9) TO H(93) 
CONT H(91) TO C ( 9) TO H(93) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 10) TO H(102) 
CONT C ( 10) TO H(103) 
CONT C ( 10) TO H(101) 
REST 0.081, 0.002 = H(102,U[ISO]) 
REST 0.081, 0.002 = H(103,U[ISO]) 
REST 0.081, 0.002 = H(101,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(8) TO C ( 10) TO H(102) 
CONT C(8) TO C ( 10) TO H(103) 
CONT C(8) TO C ( 10) TO H(101) 
ANGLE 0.0, 2.0 = MEAN H(102) TO C ( 10) TO H(103) 
CONT H(102) TO C ( 10) TO H(101) 
CONT H(103) TO C ( 10) TO H(101) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 11) TO H(113) 
CONT C ( 11) TO H(111) 
CONT C ( 11) TO H(112) 
REST 0.078, 0.002 = H(113,U[ISO]) 
REST 0.078, 0.002 = H(111,U[ISO]) 
REST 0.078, 0.002 = H(112,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(8) TO C ( 11) TO H(113) 
CONT C(8) TO C ( 11) TO H(111) 
CONT C(8) TO C ( 11) TO H(112) 
ANGLE 0.0, 2.0 = MEAN H(113) TO C ( 11) TO H(111) 
CONT H(113) TO C ( 11) TO H(112) 
CONT H(111) TO C ( 11) TO H(112) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 13) TO H(131) 
REST 0.045, 0.002 = H(131,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(131) TO C ( 13) TO C(12) 
CONT H(131) TO C ( 13) TO C(14) 
PLANAR C ( 13) C(12) C(14) H(131) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 14) TO H(141) 
REST 0.048, 0.002 = H(141,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(141) TO C ( 14) TO C(13) 
CONT H(141) TO C ( 14) TO C(15) 
PLANAR C ( 14) C(13) C(15) H(141) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 15) TO H(151) 
REST 0.044, 0.002 = H(151,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(151) TO C ( 15) TO C(14) 
CONT H(151) TO C ( 15) TO C(16) 
PLANAR C ( 15) C(14) C(16) H(151) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 18) TO H(182) 
CONT C ( 18) TO H(181) 
CONT C ( 18) TO H(183) 
REST 0.053, 0.002 = H(182,U[ISO]) 
REST 0.053, 0.002 = H(181,U[ISO]) 
REST 0.053, 0.002 = H(183,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(17) TO C ( 18) TO H(182) 
CONT C(17) TO C ( 18) TO H(181) 
CONT C(17) TO C ( 18) TO H(183) 
ANGLE 0.0, 2.0 = MEAN H(182) TO C ( 18) TO H(181) 
CONT H(182) TO C ( 18) TO H(183) 
CONT H(181) TO C ( 18) TO H(183) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 19) TO H(192) 
CONT C ( 19) TO H(193) 
CONT C ( 19) TO H(191) 
REST 0.060, 0.002 = H(192,U[ISO]) 
REST 0.060, 0.002 = H(193,U[ISO]) 
REST 0.060, 0.002 = H(191,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(17) TO C ( 19) TO H(192) 
CONT C(17) TO C ( 19) TO H(193) 
CONT C(17) TO C ( 19) TO H(191) 
ANGLE 0.0, 2.0 = MEAN H(192) TO C ( 19) TO H(193) 
CONT H(192) TO C ( 19) TO H(191) 
CONT H(193) TO C ( 19) TO H(191) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 20) TO H(203) 
CONT C ( 20) TO H(201) 
CONT C ( 20) TO H(202) 
REST 0.058, 0.002 = H(203,U[ISO]) 
REST 0.058, 0.002 = H(201,U[ISO]) 
REST 0.058, 0.002 = H(202,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(17) TO C ( 20) TO H(203) 
CONT C(17) TO C ( 20) TO H(201) 
CONT C(17) TO C ( 20) TO H(202) 
ANGLE 0.0, 2.0 = MEAN H(203) TO C ( 20) TO H(201) 
CONT H(203) TO C ( 20) TO H(202) 
CONT H(201) TO C ( 20) TO H(202) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 22) TO H(221) 
CONT C ( 22) TO H(223) 
CONT C ( 22) TO H(222) 
REST 0.058, 0.002 = H(221,U[ISO]) 
REST 0.058, 0.002 = H(223,U[ISO]) 
REST 0.058, 0.002 = H(222,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(21) TO C ( 22) TO H(221) 
CONT C(21) TO C ( 22) TO H(223) 
CONT C(21) TO C ( 22) TO H(222) 
ANGLE 0.0, 2.0 = MEAN H(221) TO C ( 22) TO H(223) 
CONT H(221) TO C ( 22) TO H(222) 
CONT H(223) TO C ( 22) TO H(222) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 23) TO H(232) 
CONT C ( 23) TO H(231) 
CONT C ( 23) TO H(233) 
REST 0.065, 0.002 = H(232,U[ISO]) 
REST 0.065, 0.002 = H(231,U[ISO]) 
REST 0.065, 0.002 = H(233,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(21) TO C ( 23) TO H(232) 
CONT C(21) TO C ( 23) TO H(231) 
CONT C(21) TO C ( 23) TO H(233) 
ANGLE 0.0, 2.0 = MEAN H(232) TO C ( 23) TO H(231) 
CONT H(232) TO C ( 23) TO H(233) 
CONT H(231) TO C ( 23) TO H(233) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 24) TO H(242) 
CONT C ( 24) TO H(243) 
CONT C ( 24) TO H(241) 
REST 0.065, 0.002 = H(242,U[ISO]) 
REST 0.065, 0.002 = H(243,U[ISO]) 
REST 0.065, 0.002 = H(241,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT C(21) TO C ( 24) TO H(242) 
CONT C(21) TO C ( 24) TO H(243) 
CONT C(21) TO C ( 24) TO H(241) 
ANGLE 0.0, 2.0 = MEAN H(242) TO C ( 24) TO H(243) 
CONT H(242) TO C ( 24) TO H(241) 
CONT H(243) TO C ( 24) TO H(241) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 26) TO H(261) 
REST 0.029, 0.002 = H(261,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(261) TO C ( 26) TO C(25) 
CONT H(261) TO C ( 26) TO C(27) 
PLANAR C ( 26) C(25) C(27) H(261) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 28) TO H(281) 
REST 0.034, 0.002 = H(281,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(281) TO C ( 28) TO C(27) 
CONT H(281) TO C ( 28) TO C(29) 
PLANAR C ( 28) C(27) C(29) H(281) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 30) TO H(301) 
REST 0.028, 0.002 = H(301,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(301) TO C ( 30) TO C(25) 
CONT H(301) TO C ( 30) TO C(29) 
PLANAR C ( 30) C(25) C(29) H(301) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 34) TO H(341) 
REST 0.031, 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 ( 36) TO H(361) 
REST 0.034, 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(37) 
PLANAR C ( 36) C(35) C(37) H(361) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 38) TO H(381) 
REST 0.026, 0.002 = H(381,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(381) TO C ( 38) TO C(33) 
CONT H(381) TO C ( 38) TO C(37) 
PLANAR C ( 38) C(33) C(37) H(381) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 42) TO H(421) 
REST 0.029, 0.002 = H(421,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(421) TO C ( 42) TO C(41) 
CONT H(421) TO C ( 42) TO C(43) 
PLANAR C ( 42) C(41) C(43) H(421) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 44) TO H(441) 
REST 0.036, 0.002 = H(441,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(441) TO C ( 44) TO C(43) 
CONT H(441) TO C ( 44) TO C(45) 
PLANAR C ( 44) C(43) C(45) H(441) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 46) TO H(461) 
REST 0.027, 0.002 = H(461,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(461) TO C ( 46) TO C(41) 
CONT H(461) TO C ( 46) TO C(45) 
PLANAR C ( 46) C(41) C(45) H(461) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 50) TO H(501) 
REST 0.026, 0.002 = H(501,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(501) TO C ( 50) TO C(49) 
CONT H(501) TO C ( 50) TO C(51) 
PLANAR C ( 50) C(49) C(51) H(501) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 52) TO H(521) 
REST 0.027, 0.002 = H(521,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(521) TO C ( 52) TO C(51) 
CONT H(521) TO C ( 52) TO C(53) 
PLANAR C ( 52) C(51) C(53) H(521) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 54) TO H(541) 
REST 0.025, 0.002 = H(541,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(541) TO C ( 54) TO C(49) 
CONT H(541) TO C ( 54) TO C(53) 
PLANAR C ( 54) C(49) C(53) H(541) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;