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

data_7043023
_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         'C26 H49 B1 Br1 P2, Br, 0.5(C1 H2 Cl2)'
_chemical_formula_sum            'C26.5 H50 B Br2 Cl P2'
_chemical_formula_weight         636.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2013-06-07 deposited with the CCDC.
2017-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                102.0817(13)
_cell_angle_beta                 99.8011(10)
_cell_angle_gamma                92.5268(11)
_cell_formula_units_Z            4
_cell_length_a                   11.8318(3)
_cell_length_b                   13.6868(3)
_cell_length_c                   20.5375(4)
_cell_measurement_reflns_used    100672
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.55
_cell_volume                     3193.71(13)
_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 0.995
_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  0.057
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66125
_diffrn_reflns_theta_full        26.978
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.718
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
;
_refine_diff_density_max         1.12
_refine_diff_density_min         -1.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9776
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         14574
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.0009927
_refine_ls_shift/su_mean         0.0001392
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 3.99P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1320
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1320
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                10760
_reflns_number_total             14614
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.42
_oxford_diffrn_Wilson_scale      12.70
_oxford_refine_ls_r_factor_ref   0.0706
_oxford_refine_ls_scale          0.3598(3)
_oxford_reflns_number_all        14574
_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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
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 

2017-11-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_moiety     '2(C26 H49 B1 Br1 P2), 2(Br), C1 H2 Cl2'
_cod_original_formula_sum        'C53 H100 B2 Br4 Cl2 P4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1273.41
_cod_database_code               7043023
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE B   (   1,X'S) H   (   1,X'S) 
RIDE B   (   2,X'S) H   (   2,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   (   3,X'S) H   (  31,X'S) H   (  32,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) H   ( 742,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) H   ( 752,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) 
RIDE C   (  83,X'S) H   ( 831,X'S) H   ( 832,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) H   ( 842,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 852,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) H   ( 862,X'S) 
RIDE C   ( 100,X'S) H   (1001,X'S) H   (1002,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(12) 
CONT C ( 1) TO H(11) 
REST 0.042, 0.002 = H(12,U[ISO]) 
REST 0.042, 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(2) 
CONT H(11) TO C ( 1) TO P(1) 
CONT H(11) TO C ( 1) TO C(2) 
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(21) 
CONT C ( 2) TO H(22) 
REST 0.040, 0.002 = H(21,U[ISO]) 
REST 0.040, 0.002 = H(22,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(21) TO C ( 2) TO C(1) 
CONT H(21) TO C ( 2) TO P(2) 
CONT H(22) TO C ( 2) TO C(1) 
CONT H(22) TO C ( 2) TO P(2) 
ANGLE 109.54, 2.0 = 
CONT H(21) TO C ( 2) TO H(22) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 3) TO H(31) 
CONT C ( 3) TO H(32) 
REST 0.041, 0.002 = H(31,U[ISO]) 
REST 0.041, 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            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 4) TO H(42) 
CONT C ( 4) TO H(41) 
REST 0.046, 0.002 = H(42,U[ISO]) 
REST 0.046, 0.002 = H(41,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(42) TO C ( 4) TO C(3) 
CONT H(42) TO C ( 4) TO P(4) 
CONT H(41) TO C ( 4) TO C(3) 
CONT H(41) TO C ( 4) TO P(4) 
ANGLE 109.54, 2.0 = 
CONT H(42) TO C ( 4) TO H(41) 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 11) TO H(111) 
REST 0.042, 0.002 = H(111,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(111) TO C ( 11) TO P(1) 
CONT H(111) TO C ( 11) TO C(12) 
CONT H(111) TO C ( 11) TO C(16) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 12) TO H(122) 
CONT C ( 12) TO H(121) 
REST 0.078, 0.002 = H(122,U[ISO]) 
REST 0.078, 0.002 = H(121,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(122) TO C ( 12) TO C(11) 
CONT H(122) TO C ( 12) TO C(13) 
CONT H(121) TO C ( 12) TO C(11) 
CONT H(121) TO C ( 12) TO C(13) 
ANGLE 109.54, 2.0 = 
CONT H(122) TO C ( 12) TO H(121) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 13) TO H(131) 
CONT C ( 13) TO H(132) 
REST 0.091, 0.002 = H(131,U[ISO]) 
REST 0.091, 0.002 = H(132,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) 
CONT H(132) TO C ( 13) TO C(12) 
CONT H(132) TO C ( 13) TO C(14) 
ANGLE 109.54, 2.0 = 
CONT H(131) TO C ( 13) TO H(132) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 14) TO H(141) 
CONT C ( 14) TO H(142) 
REST 0.072, 0.002 = H(141,U[ISO]) 
REST 0.072, 0.002 = H(142,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) 
CONT H(142) TO C ( 14) TO C(13) 
CONT H(142) TO C ( 14) TO C(15) 
ANGLE 109.54, 2.0 = 
CONT H(141) TO C ( 14) TO H(142) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 15) TO H(152) 
CONT C ( 15) TO H(151) 
REST 0.064, 0.002 = H(152,U[ISO]) 
REST 0.064, 0.002 = H(151,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(152) TO C ( 15) TO C(14) 
CONT H(152) TO C ( 15) TO C(16) 
CONT H(151) TO C ( 15) TO C(14) 
CONT H(151) TO C ( 15) TO C(16) 
ANGLE 109.54, 2.0 = 
CONT H(152) TO C ( 15) TO H(151) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 16) TO H(161) 
CONT C ( 16) TO H(162) 
REST 0.052, 0.002 = H(161,U[ISO]) 
REST 0.052, 0.002 = H(162,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) 
CONT H(162) TO C ( 16) TO C(11) 
CONT H(162) TO C ( 16) TO C(15) 
ANGLE 109.54, 2.0 = 
CONT H(161) TO C ( 16) TO H(162) 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 21) TO H(211) 
REST 0.047, 0.002 = H(211,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(211) TO C ( 21) TO P(1) 
CONT H(211) TO C ( 21) TO C(22) 
CONT H(211) TO C ( 21) TO C(26) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 22) TO H(221) 
CONT C ( 22) TO H(222) 
REST 0.067, 0.002 = H(221,U[ISO]) 
REST 0.067, 0.002 = H(222,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) 
CONT H(222) TO C ( 22) TO C(21) 
CONT H(222) TO C ( 22) TO C(23) 
ANGLE 109.54, 2.0 = 
CONT H(221) TO C ( 22) TO H(222) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 23) TO H(231) 
CONT C ( 23) TO H(232) 
REST 0.085, 0.002 = H(231,U[ISO]) 
REST 0.085, 0.002 = H(232,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) 
CONT H(232) TO C ( 23) TO C(22) 
CONT H(232) TO C ( 23) TO C(24) 
ANGLE 109.54, 2.0 = 
CONT H(231) TO C ( 23) TO H(232) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 24) TO H(241) 
CONT C ( 24) TO H(242) 
REST 0.105, 0.002 = H(241,U[ISO]) 
REST 0.105, 0.002 = H(242,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) 
CONT H(242) TO C ( 24) TO C(23) 
CONT H(242) TO C ( 24) TO C(25) 
ANGLE 109.54, 2.0 = 
CONT H(241) TO C ( 24) TO H(242) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 25) TO H(251) 
CONT C ( 25) TO H(252) 
REST 0.109, 0.002 = H(251,U[ISO]) 
REST 0.109, 0.002 = H(252,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) 
CONT H(252) TO C ( 25) TO C(24) 
CONT H(252) TO C ( 25) TO C(26) 
ANGLE 109.54, 2.0 = 
CONT H(251) TO C ( 25) TO H(252) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 26) TO H(262) 
CONT C ( 26) TO H(261) 
REST 0.077, 0.002 = H(262,U[ISO]) 
REST 0.077, 0.002 = H(261,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(262) TO C ( 26) TO C(25) 
CONT H(262) TO C ( 26) TO C(21) 
CONT H(261) TO C ( 26) TO C(25) 
CONT H(261) TO C ( 26) TO C(21) 
ANGLE 109.54, 2.0 = 
CONT H(262) TO C ( 26) TO H(261) 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 31) TO H(311) 
REST 0.044, 0.002 = H(311,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(311) TO C ( 31) TO P(2) 
CONT H(311) TO C ( 31) TO C(32) 
CONT H(311) TO C ( 31) TO C(36) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 32) TO H(322) 
CONT C ( 32) TO H(321) 
REST 0.050, 0.002 = H(322,U[ISO]) 
REST 0.050, 0.002 = H(321,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(322) TO C ( 32) TO C(31) 
CONT H(322) TO C ( 32) TO C(33) 
CONT H(321) TO C ( 32) TO C(31) 
CONT H(321) TO C ( 32) TO C(33) 
ANGLE 109.54, 2.0 = 
CONT H(322) TO C ( 32) TO H(321) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 33) TO H(331) 
CONT C ( 33) TO H(332) 
REST 0.064, 0.002 = H(331,U[ISO]) 
REST 0.064, 0.002 = H(332,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) 
CONT H(332) TO C ( 33) TO C(32) 
CONT H(332) TO C ( 33) TO C(34) 
ANGLE 109.54, 2.0 = 
CONT H(331) TO C ( 33) TO H(332) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 34) TO H(341) 
CONT C ( 34) TO H(342) 
REST 0.067, 0.002 = H(341,U[ISO]) 
REST 0.067, 0.002 = H(342,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) 
CONT H(342) TO C ( 34) TO C(33) 
CONT H(342) TO C ( 34) TO C(35) 
ANGLE 109.54, 2.0 = 
CONT H(341) TO C ( 34) TO H(342) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 35) TO H(352) 
CONT C ( 35) TO H(351) 
REST 0.074, 0.002 = H(352,U[ISO]) 
REST 0.074, 0.002 = H(351,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(352) TO C ( 35) TO C(34) 
CONT H(352) TO C ( 35) TO C(36) 
CONT H(351) TO C ( 35) TO C(34) 
CONT H(351) TO C ( 35) TO C(36) 
ANGLE 109.54, 2.0 = 
CONT H(352) TO C ( 35) TO H(351) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 36) TO H(361) 
CONT C ( 36) TO H(362) 
REST 0.060, 0.002 = H(361,U[ISO]) 
REST 0.060, 0.002 = H(362,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) 
CONT H(362) TO C ( 36) TO C(31) 
CONT H(362) TO C ( 36) TO C(35) 
ANGLE 109.54, 2.0 = 
CONT H(361) TO C ( 36) TO H(362) 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 41) TO H(411) 
REST 0.038, 0.002 = H(411,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(411) TO C ( 41) TO P(2) 
CONT H(411) TO C ( 41) TO C(42) 
CONT H(411) TO C ( 41) TO C(46) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 42) TO H(421) 
CONT C ( 42) TO H(422) 
REST 0.045, 0.002 = H(421,U[ISO]) 
REST 0.045, 0.002 = H(422,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) 
CONT H(422) TO C ( 42) TO C(41) 
CONT H(422) TO C ( 42) TO C(43) 
ANGLE 109.54, 2.0 = 
CONT H(421) TO C ( 42) TO H(422) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 43) TO H(431) 
CONT C ( 43) TO H(432) 
REST 0.052, 0.002 = H(431,U[ISO]) 
REST 0.052, 0.002 = H(432,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) 
CONT H(432) TO C ( 43) TO C(42) 
CONT H(432) TO C ( 43) TO C(44) 
ANGLE 109.54, 2.0 = 
CONT H(431) TO C ( 43) TO H(432) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 44) TO H(442) 
CONT C ( 44) TO H(441) 
REST 0.050, 0.002 = H(442,U[ISO]) 
REST 0.050, 0.002 = H(441,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(442) TO C ( 44) TO C(43) 
CONT H(442) TO C ( 44) TO C(45) 
CONT H(441) TO C ( 44) TO C(43) 
CONT H(441) TO C ( 44) TO C(45) 
ANGLE 109.54, 2.0 = 
CONT H(442) TO C ( 44) TO H(441) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 45) TO H(452) 
CONT C ( 45) TO H(451) 
REST 0.050, 0.002 = H(452,U[ISO]) 
REST 0.050, 0.002 = H(451,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(452) TO C ( 45) TO C(44) 
CONT H(452) TO C ( 45) TO C(46) 
CONT H(451) TO C ( 45) TO C(44) 
CONT H(451) TO C ( 45) TO C(46) 
ANGLE 109.54, 2.0 = 
CONT H(452) TO C ( 45) TO H(451) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 46) TO H(462) 
CONT C ( 46) TO H(461) 
REST 0.045, 0.002 = H(462,U[ISO]) 
REST 0.045, 0.002 = H(461,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(462) TO C ( 46) TO C(41) 
CONT H(462) TO C ( 46) TO C(45) 
CONT H(461) TO C ( 46) TO C(41) 
CONT H(461) TO C ( 46) TO C(45) 
ANGLE 109.54, 2.0 = 
CONT H(462) TO C ( 46) TO H(461) 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 51) TO H(511) 
REST 0.039, 0.002 = H(511,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(511) TO C ( 51) TO P(3) 
CONT H(511) TO C ( 51) TO C(52) 
CONT H(511) TO C ( 51) TO C(56) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 52) TO H(522) 
CONT C ( 52) TO H(521) 
REST 0.055, 0.002 = H(522,U[ISO]) 
REST 0.055, 0.002 = H(521,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(522) TO C ( 52) TO C(51) 
CONT H(522) TO C ( 52) TO C(53) 
CONT H(521) TO C ( 52) TO C(51) 
CONT H(521) TO C ( 52) TO C(53) 
ANGLE 109.54, 2.0 = 
CONT H(522) TO C ( 52) TO H(521) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 53) TO H(531) 
CONT C ( 53) TO H(532) 
REST 0.065, 0.002 = H(531,U[ISO]) 
REST 0.065, 0.002 = H(532,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) 
CONT H(532) TO C ( 53) TO C(52) 
CONT H(532) TO C ( 53) TO C(54) 
ANGLE 109.54, 2.0 = 
CONT H(531) TO C ( 53) TO H(532) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 54) TO H(541) 
CONT C ( 54) TO H(542) 
REST 0.063, 0.002 = H(541,U[ISO]) 
REST 0.063, 0.002 = H(542,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) 
CONT H(542) TO C ( 54) TO C(53) 
CONT H(542) TO C ( 54) TO C(55) 
ANGLE 109.54, 2.0 = 
CONT H(541) TO C ( 54) TO H(542) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 55) TO H(552) 
CONT C ( 55) TO H(551) 
REST 0.049, 0.002 = H(552,U[ISO]) 
REST 0.049, 0.002 = H(551,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(552) TO C ( 55) TO C(54) 
CONT H(552) TO C ( 55) TO C(56) 
CONT H(551) TO C ( 55) TO C(54) 
CONT H(551) TO C ( 55) TO C(56) 
ANGLE 109.54, 2.0 = 
CONT H(552) TO C ( 55) TO H(551) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 56) TO H(561) 
CONT C ( 56) TO H(562) 
REST 0.043, 0.002 = H(561,U[ISO]) 
REST 0.043, 0.002 = H(562,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(561) TO C ( 56) TO C(51) 
CONT H(561) TO C ( 56) TO C(55) 
CONT H(562) TO C ( 56) TO C(51) 
CONT H(562) TO C ( 56) TO C(55) 
ANGLE 109.54, 2.0 = 
CONT H(561) TO C ( 56) TO H(562) 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 61) TO H(611) 
REST 0.042, 0.002 = H(611,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(611) TO C ( 61) TO P(3) 
CONT H(611) TO C ( 61) TO C(62) 
CONT H(611) TO C ( 61) TO C(66) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 62) TO H(621) 
CONT C ( 62) TO H(622) 
REST 0.056, 0.002 = H(621,U[ISO]) 
REST 0.056, 0.002 = H(622,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) 
CONT H(622) TO C ( 62) TO C(61) 
CONT H(622) TO C ( 62) TO C(63) 
ANGLE 109.54, 2.0 = 
CONT H(621) TO C ( 62) TO H(622) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 63) TO H(631) 
CONT C ( 63) TO H(632) 
REST 0.076, 0.002 = H(631,U[ISO]) 
REST 0.076, 0.002 = H(632,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) 
CONT H(632) TO C ( 63) TO C(62) 
CONT H(632) TO C ( 63) TO C(64) 
ANGLE 109.54, 2.0 = 
CONT H(631) TO C ( 63) TO H(632) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 64) TO H(642) 
CONT C ( 64) TO H(641) 
REST 0.070, 0.002 = H(642,U[ISO]) 
REST 0.070, 0.002 = H(641,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(642) TO C ( 64) TO C(63) 
CONT H(642) TO C ( 64) TO C(65) 
CONT H(641) TO C ( 64) TO C(63) 
CONT H(641) TO C ( 64) TO C(65) 
ANGLE 109.54, 2.0 = 
CONT H(642) TO C ( 64) TO H(641) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 65) TO H(651) 
CONT C ( 65) TO H(652) 
REST 0.057, 0.002 = H(651,U[ISO]) 
REST 0.057, 0.002 = H(652,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) 
CONT H(652) TO C ( 65) TO C(64) 
CONT H(652) TO C ( 65) TO C(66) 
ANGLE 109.54, 2.0 = 
CONT H(651) TO C ( 65) TO H(652) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 66) TO H(661) 
CONT C ( 66) TO H(662) 
REST 0.047, 0.002 = H(661,U[ISO]) 
REST 0.047, 0.002 = H(662,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) 
CONT H(662) TO C ( 66) TO C(61) 
CONT H(662) TO C ( 66) TO C(65) 
ANGLE 109.54, 2.0 = 
CONT H(661) TO C ( 66) TO H(662) 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 71) TO H(711) 
REST 0.044, 0.002 = H(711,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(711) TO C ( 71) TO P(4) 
CONT H(711) TO C ( 71) TO C(72) 
CONT H(711) TO C ( 71) TO C(76) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 72) TO H(722) 
CONT C ( 72) TO H(721) 
REST 0.081, 0.002 = H(722,U[ISO]) 
REST 0.081, 0.002 = H(721,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(722) TO C ( 72) TO C(71) 
CONT H(722) TO C ( 72) TO C(73) 
CONT H(721) TO C ( 72) TO C(71) 
CONT H(721) TO C ( 72) TO C(73) 
ANGLE 109.54, 2.0 = 
CONT H(722) TO C ( 72) TO H(721) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 73) TO H(731) 
CONT C ( 73) TO H(732) 
REST 0.080, 0.002 = H(731,U[ISO]) 
REST 0.080, 0.002 = H(732,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(731) TO C ( 73) TO C(72) 
CONT H(731) TO C ( 73) TO C(74) 
CONT H(732) TO C ( 73) TO C(72) 
CONT H(732) TO C ( 73) TO C(74) 
ANGLE 109.54, 2.0 = 
CONT H(731) TO C ( 73) TO H(732) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 74) TO H(741) 
CONT C ( 74) TO H(742) 
REST 0.057, 0.002 = H(741,U[ISO]) 
REST 0.057, 0.002 = H(742,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(741) TO C ( 74) TO C(73) 
CONT H(741) TO C ( 74) TO C(75) 
CONT H(742) TO C ( 74) TO C(73) 
CONT H(742) TO C ( 74) TO C(75) 
ANGLE 109.54, 2.0 = 
CONT H(741) TO C ( 74) TO H(742) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 75) TO H(752) 
CONT C ( 75) TO H(751) 
REST 0.076, 0.002 = H(752,U[ISO]) 
REST 0.076, 0.002 = H(751,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(752) TO C ( 75) TO C(74) 
CONT H(752) TO C ( 75) TO C(76) 
CONT H(751) TO C ( 75) TO C(74) 
CONT H(751) TO C ( 75) TO C(76) 
ANGLE 109.54, 2.0 = 
CONT H(752) TO C ( 75) TO H(751) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 76) TO H(761) 
CONT C ( 76) TO H(762) 
REST 0.080, 0.002 = H(761,U[ISO]) 
REST 0.080, 0.002 = H(762,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(761) TO C ( 76) TO C(71) 
CONT H(761) TO C ( 76) TO C(75) 
CONT H(762) TO C ( 76) TO C(71) 
CONT H(762) TO C ( 76) TO C(75) 
ANGLE 109.54, 2.0 = 
CONT H(761) TO C ( 76) TO H(762) 
REM            1 H ON SP 3 
DIST 0.98, 0.02 = 
CONT C ( 81) TO H(811) 
REST 0.043, 0.002 = H(811,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(811) TO C ( 81) TO P(4) 
CONT H(811) TO C ( 81) TO C(82) 
CONT H(811) TO C ( 81) TO C(86) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 82) TO H(821) 
CONT C ( 82) TO H(822) 
REST 0.060, 0.002 = H(821,U[ISO]) 
REST 0.060, 0.002 = H(822,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(821) TO C ( 82) TO C(81) 
CONT H(821) TO C ( 82) TO C(83) 
CONT H(822) TO C ( 82) TO C(81) 
CONT H(822) TO C ( 82) TO C(83) 
ANGLE 109.54, 2.0 = 
CONT H(821) TO C ( 82) TO H(822) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 83) TO H(831) 
CONT C ( 83) TO H(832) 
REST 0.074, 0.002 = H(831,U[ISO]) 
REST 0.074, 0.002 = H(832,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(831) TO C ( 83) TO C(82) 
CONT H(831) TO C ( 83) TO C(84) 
CONT H(832) TO C ( 83) TO C(82) 
CONT H(832) TO C ( 83) TO C(84) 
ANGLE 109.54, 2.0 = 
CONT H(831) TO C ( 83) TO H(832) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 84) TO H(842) 
CONT C ( 84) TO H(841) 
REST 0.070, 0.002 = H(842,U[ISO]) 
REST 0.070, 0.002 = H(841,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(842) TO C ( 84) TO C(83) 
CONT H(842) TO C ( 84) TO C(85) 
CONT H(841) TO C ( 84) TO C(83) 
CONT H(841) TO C ( 84) TO C(85) 
ANGLE 109.54, 2.0 = 
CONT H(842) TO C ( 84) TO H(841) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 85) TO H(851) 
CONT C ( 85) TO H(852) 
REST 0.069, 0.002 = H(851,U[ISO]) 
REST 0.069, 0.002 = H(852,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(851) TO C ( 85) TO C(84) 
CONT H(851) TO C ( 85) TO C(86) 
CONT H(852) TO C ( 85) TO C(84) 
CONT H(852) TO C ( 85) TO C(86) 
ANGLE 109.54, 2.0 = 
CONT H(851) TO C ( 85) TO H(852) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 86) TO H(861) 
CONT C ( 86) TO H(862) 
REST 0.051, 0.002 = H(861,U[ISO]) 
REST 0.051, 0.002 = H(862,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(861) TO C ( 86) TO C(81) 
CONT H(861) TO C ( 86) TO C(85) 
CONT H(862) TO C ( 86) TO C(81) 
CONT H(862) TO C ( 86) TO C(85) 
ANGLE 109.54, 2.0 = 
CONT H(861) TO C ( 86) TO H(862) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 100) TO H(1002) 
CONT C ( 100) TO H(1001) 
REST 0.100, 0.002 = H(1002,U[ISO]) 
REST 0.100, 0.002 = H(1001,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1002) TO C ( 100) TO CL(2) 
CONT H(1002) TO C ( 100) TO CL(1) 
CONT H(1001) TO C ( 100) TO CL(2) 
CONT H(1001) TO C ( 100) TO CL(1) 
ANGLE 109.54, 2.0 = 
CONT H(1002) TO C ( 100) TO H(1001) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;