Synthetic and Structural Studies of Phosphine Coordinated Boronium Salts
Hill, Anthony; Ward, Jas S.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01023K

data_7043014
_publ_section_title
;
 Synthetic and Structural Studies of Phosphine Coordinated Boronium Salts
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01023K
_journal_year                    2017
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C41 H41 B1 O0.6 P3, As1 F6, H0.8 O0.4'
_chemical_formula_sum            'C41 H41.8 As B F6 O P3'
_chemical_formula_weight         843.22
_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     other
_audit_update_record
;
2017-02-03 deposited with the CCDC.
2017-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8708(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0162(3)
_cell_length_b                   21.4161(5)
_cell_length_c                   14.4005(2)
_cell_measurement_reflns_used    108874
_cell_measurement_temperature    200
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2.55
_cell_volume                     3976.41(14)
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17904
_diffrn_reflns_theta_full        27.511
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         2.745
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1731.200
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9119
_refine_ls_number_restraints     200
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0022377
_refine_ls_shift/su_mean         0.0000475
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 4.55P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1517
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1517
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6292
_reflns_number_total             9120
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.70
_oxford_diffrn_Wilson_scale      14.52
_oxford_refine_ls_r_factor_ref   0.0901
_oxford_refine_ls_scale          0.3052(3)
_oxford_reflns_number_all        9119
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c7dt01023k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C41 H41.80 As1 B1 F6 O1 P3'
_cod_database_code               7043014
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
REM CONT O(1, OCC) O(101, OCC) 
REM EQUIV O(1, OCC) O(101, OCC) 
REM WEIGHT -1 O(1, OCC) 
RIDE B   (   1,X'S) H   (   2,X'S) H   (   1,X'S) 
RIDE C   (   1,X'S) H   (  12,X'S) H   (  11,X'S) 
RIDE C   (   2,X'S) H   (  22,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   5,X'S) H   (  52,X'S) H   (  53,X'S) H   (  51,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,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   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
REM DIST 1.0, 0.01 = O(101) TO H(1011) 
REM DIST 0.88, 0.01 = O(101) TO H(1012) 
REM ANGLE 109.0, 0.03 = H(1011) TO O(101) TO H(1012) 
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(12) 
CONT C ( 1) TO H(11) 
REST 0.053, 0.002 = H(12,U[ISO]) 
REST 0.053, 0.002 = H(11,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(12) TO C ( 1) TO P(1) 
CONT H(12) TO C ( 1) TO C(4) 
CONT H(11) TO C ( 1) TO P(1) 
CONT H(11) TO C ( 1) TO C(4) 
ANGLE 109.54, 2.0 = 
CONT H(12) TO C ( 1) TO H(11) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 2) TO H(22) 
CONT C ( 2) TO H(21) 
REST 0.053, 0.002 = H(22,U[ISO]) 
REST 0.053, 0.002 = H(21,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(22) TO C ( 2) TO P(2) 
CONT H(22) TO C ( 2) TO C(4) 
CONT H(21) TO C ( 2) TO P(2) 
CONT H(21) TO C ( 2) TO C(4) 
ANGLE 109.54, 2.0 = 
CONT H(22) TO C ( 2) TO H(21) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 3) TO H(31) 
CONT C ( 3) TO H(32) 
REST 0.054, 0.002 = H(31,U[ISO]) 
REST 0.054, 0.002 = H(32,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(31) TO C ( 3) TO P(3) 
CONT H(31) TO C ( 3) TO C(4) 
CONT H(32) TO C ( 3) TO P(3) 
CONT H(32) TO C ( 3) TO C(4) 
ANGLE 109.54, 2.0 = 
CONT H(31) TO C ( 3) TO H(32) 
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 0.076, 0.002 = H(52,U[ISO]) 
REST 0.076, 0.002 = H(53,U[ISO]) 
REST 0.076, 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            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 12) TO H(121) 
REST 0.073, 0.002 = H(121,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(121) TO C ( 12) TO C(11) 
CONT H(121) TO C ( 12) TO C(13) 
PLANAR C ( 12) C(11) C(13) H(121) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 13) TO H(131) 
REST 0.088, 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 0.091, 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 0.093, 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            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 16) TO H(161) 
REST 0.078, 0.002 = H(161,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(161) TO C ( 16) TO C(11) 
CONT H(161) TO C ( 16) TO C(15) 
PLANAR C ( 16) C(11) C(15) H(161) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 22) TO H(221) 
REST 0.077, 0.002 = H(221,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(221) TO C ( 22) TO C(21) 
CONT H(221) TO C ( 22) TO C(23) 
PLANAR C ( 22) C(21) C(23) H(221) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 23) TO H(231) 
REST 0.099, 0.002 = H(231,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(231) TO C ( 23) TO C(22) 
CONT H(231) TO C ( 23) TO C(24) 
PLANAR C ( 23) C(22) C(24) H(231) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 24) TO H(241) 
REST 0.104, 0.002 = H(241,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(241) TO C ( 24) TO C(23) 
CONT H(241) TO C ( 24) TO C(25) 
PLANAR C ( 24) C(23) C(25) H(241) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 25) TO H(251) 
REST 0.102, 0.002 = H(251,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(251) TO C ( 25) TO C(24) 
CONT H(251) TO C ( 25) TO C(26) 
PLANAR C ( 25) C(24) C(26) H(251) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 26) TO H(261) 
REST 0.084, 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(21) 
PLANAR C ( 26) C(25) C(21) H(261) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 32) TO H(321) 
REST 0.070, 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 0.086, 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 0.089, 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 0.091, 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 0.074, 0.002 = H(361,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(361) TO C ( 36) TO C(31) 
CONT H(361) TO C ( 36) TO C(35) 
PLANAR C ( 36) C(31) C(35) H(361) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 42) TO H(421) 
REST 0.105, 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 ( 43) TO H(431) 
REST 0.130, 0.002 = H(431,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(431) TO C ( 43) TO C(42) 
CONT H(431) TO C ( 43) TO C(44) 
PLANAR C ( 43) C(42) C(44) H(431) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 44) TO H(441) 
REST 0.112, 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 ( 45) TO H(451) 
REST 0.088, 0.002 = H(451,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(451) TO C ( 45) TO C(44) 
CONT H(451) TO C ( 45) TO C(46) 
PLANAR C ( 45) C(44) C(46) H(451) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 46) TO H(461) 
REST 0.073, 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 ( 52) TO H(521) 
REST 0.083, 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 ( 53) TO H(531) 
REST 0.097, 0.002 = H(531,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(531) TO C ( 53) TO C(52) 
CONT H(531) TO C ( 53) TO C(54) 
PLANAR C ( 53) C(52) C(54) H(531) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 54) TO H(541) 
REST 0.088, 0.002 = H(541,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(541) TO C ( 54) TO C(53) 
CONT H(541) TO C ( 54) TO C(55) 
PLANAR C ( 54) C(53) C(55) H(541) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 55) TO H(551) 
REST 0.087, 0.002 = H(551,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(551) TO C ( 55) TO C(54) 
CONT H(551) TO C ( 55) TO C(56) 
PLANAR C ( 55) C(54) C(56) H(551) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 56) TO H(561) 
REST 0.075, 0.002 = H(561,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(561) TO C ( 56) TO C(55) 
CONT H(561) TO C ( 56) TO C(51) 
PLANAR C ( 56) C(55) C(51) H(561) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 62) TO H(621) 
REST 0.089, 0.002 = H(621,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(621) TO C ( 62) TO C(61) 
CONT H(621) TO C ( 62) TO C(63) 
PLANAR C ( 62) C(61) C(63) H(621) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 63) TO H(631) 
REST 0.103, 0.002 = H(631,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(631) TO C ( 63) TO C(62) 
CONT H(631) TO C ( 63) TO C(64) 
PLANAR C ( 63) C(62) C(64) H(631) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 64) TO H(641) 
REST 0.095, 0.002 = H(641,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(641) TO C ( 64) TO C(63) 
CONT H(641) TO C ( 64) TO C(65) 
PLANAR C ( 64) C(63) C(65) H(641) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 65) TO H(651) 
REST 0.087, 0.002 = H(651,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(651) TO C ( 65) TO C(64) 
CONT H(651) TO C ( 65) TO C(66) 
PLANAR C ( 65) C(64) C(66) H(651) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 66) TO H(661) 
REST 0.071, 0.002 = H(661,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(661) TO C ( 66) TO C(61) 
CONT H(661) TO C ( 66) TO C(65) 
PLANAR C ( 66) C(61) C(65) H(661) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;