Organometallic chemistry of ethynyl boronic acid MIDA ester, HC[triple bond, length as m-dash]CB(O2CCH2)2NMe.
Hill, Anthony F.; Stewart, Craig D.; Ward, Jas S.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5713–5726; doi:10.1039/c4dt03695f

data_7033697
_publ_section_title
;
 Organometallic chemistry of ethynyl boronic acid MIDA ester, HC[triple
 bond, length as m-dash]CB(O2CCH2)2NMe.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5713
_journal_page_last               5726
_journal_paper_doi               10.1039/c4dt03695f
_journal_volume                  44
_journal_year                    2015
_chemical_compound_source        'Research School of Chemistry'
_chemical_formula_moiety         'C45 H38 B1 N1 O6 P2 Ru1'
_chemical_formula_sum            'C45 H38 B N O6 P2 Ru'
_chemical_formula_weight         862.63
_chemical_properties_physical    Air-sensitive
_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     other
_audit_creation_date             13-09-06
_audit_creation_method           CRYSTALS_ver_14.23
_audit_update_record
;
2014-12-03 deposited with the CCDC.
2015-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                107.8448(17)
_cell_angle_beta                 94.2812(15)
_cell_angle_gamma                100.3671(14)
_cell_formula_units_Z            4
_cell_length_a                   12.2188(4)
_cell_length_b                   18.0463(5)
_cell_length_c                   21.6354(4)
_cell_measurement_reflns_used    47229
_cell_measurement_temperature    200
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.55
_cell_volume                     4423.9(2)
_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 0.995
_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  0.095
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            55677
_diffrn_reflns_theta_full        25.113
_diffrn_reflns_theta_max         25.113
_diffrn_reflns_theta_min         2.592
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/pentane'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9644
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1233
_refine_ls_number_reflns         15704
_refine_ls_number_restraints     502
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.0034942
_refine_ls_shift/su_mean         0.0000375
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 6.71P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1153
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1153
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              20
_reflns_limit_k_min              -21
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                10192
_reflns_number_total             15711
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.82
_oxford_diffrn_Wilson_scale      61.27
_oxford_refine_ls_r_factor_ref   0.0904
_oxford_refine_ls_scale          0.13777(3)
_oxford_reflns_number_all        15704
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'CS002e At 12:14 on 6/ 9'
_cod_data_source_file            c4dt03695f1.cif
_cod_data_source_block           CS002e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7033695--7033706.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C45 H38 B1 N1 O6 P2 Ru1'
_cod_database_code               7033697
_iucr_refine_instruction_details_constraints
;
BLOCK 
CONT SCALE 
CONT B    (    1 ,X'S,U'S)  UNTIL C    (  136 ) 
CONT H    (    1 ,U[ISO])  UNTIL H    (2) 
CONT H    (    51 ,X'S)  UNTIL H    ( 1361 ) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
U(IJ) 0.0, 0.02 = C(31) TO C(32) 
U(IJ) 0.0, 0.02 = C(32) TO C(33) 
U(IJ) 0.0, 0.02 = C(33) TO C(34) 
U(IJ) 0.0, 0.02 = C(34) TO C(35) 
U(IJ) 0.0, 0.02 = C(35) TO C(36) 
U(IJ) 0.0, 0.02 = C(36) TO C(31) 
REM 
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 ( 5) TO H(51) 
CONT C ( 5) TO H(52) 
REST 0.051, 0.002 = H(51,U[ISO]) 
REST 0.051, 0.002 = H(52,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(51) TO C ( 5) TO N(1) 
CONT H(51) TO C ( 5) TO C(3) 
CONT H(52) TO C ( 5) TO N(1) 
CONT H(52) TO C ( 5) TO C(3) 
ANGLE 109.54, 2.0 = 
CONT H(51) TO C ( 5) TO H(52) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 6) TO H(61) 
CONT C ( 6) TO H(62) 
REST 0.053, 0.002 = H(61,U[ISO]) 
REST 0.053, 0.002 = H(62,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(61) TO C ( 6) TO C(4) 
CONT H(61) TO C ( 6) TO N(1) 
CONT H(62) TO C ( 6) TO C(4) 
CONT H(62) TO C ( 6) TO N(1) 
ANGLE 109.54, 2.0 = 
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(72) 
CONT C ( 7) TO H(73) 
REST 0.066, 0.002 = H(71,U[ISO]) 
REST 0.066, 0.002 = H(72,U[ISO]) 
REST 0.066, 0.002 = H(73,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT N(1) TO C ( 7) TO H(71) 
CONT N(1) TO C ( 7) TO H(72) 
CONT N(1) TO C ( 7) TO H(73) 
ANGLE 0.0, 2.0 = MEAN H(71) TO C ( 7) TO H(72) 
CONT H(71) TO C ( 7) TO H(73) 
CONT H(72) TO C ( 7) TO H(73) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 15) TO H(151) 
CONT C ( 15) TO H(152) 
REST 0.054, 0.002 = H(151,U[ISO]) 
REST 0.054, 0.002 = H(152,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(151) TO C ( 15) TO C(13) 
CONT H(151) TO C ( 15) TO N(2) 
CONT H(152) TO C ( 15) TO C(13) 
CONT H(152) TO C ( 15) TO N(2) 
ANGLE 109.54, 2.0 = 
CONT H(151) TO C ( 15) TO H(152) 
REM            2 H ON SP 3 
DIST 0.97, 0.02 = 
CONT C ( 16) TO H(161) 
CONT C ( 16) TO H(162) 
REST 0.047, 0.002 = H(161,U[ISO]) 
REST 0.047, 0.002 = H(162,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(161) TO C ( 16) TO C(14) 
CONT H(161) TO C ( 16) TO N(2) 
CONT H(162) TO C ( 16) TO C(14) 
CONT H(162) TO C ( 16) TO N(2) 
ANGLE 109.54, 2.0 = 
CONT H(161) TO C ( 16) TO H(162) 
REM            3 H ON SP 3 
DIST 0.96, 0.02 = 
CONT C ( 17) TO H(171) 
CONT C ( 17) TO H(172) 
CONT C ( 17) TO H(173) 
REST 0.082, 0.002 = H(171,U[ISO]) 
REST 0.082, 0.002 = H(172,U[ISO]) 
REST 0.082, 0.002 = H(173,U[ISO]) 
ANGLE 109.54, 2.0 = 
CONT N(2) TO C ( 17) TO H(171) 
CONT N(2) TO C ( 17) TO H(172) 
CONT N(2) TO C ( 17) TO H(173) 
ANGLE 0.0, 2.0 = MEAN H(171) TO C ( 17) TO H(172) 
CONT H(171) TO C ( 17) TO H(173) 
CONT H(172) TO C ( 17) TO H(173) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 22) TO H(221) 
REST 0.059, 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 0.072, 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 0.079, 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 0.072, 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 0.060, 0.002 = H(261,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(261) TO C ( 26) TO C(21) 
CONT H(261) TO C ( 26) TO C(25) 
PLANAR C ( 26) C(21) C(25) H(261) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 32) TO H(321) 
REST 0.097, 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 0.149, 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 0.167, 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 0.149, 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 0.092, 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 ( 42) TO H(421) 
REST 0.064, 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 0.073, 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 0.063, 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 0.058, 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 0.049, 0.002 = H(461,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(461) TO C ( 46) TO C(45) 
CONT H(461) TO C ( 46) TO C(41) 
PLANAR C ( 46) C(45) C(41) H(461) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 52) TO H(521) 
REST 0.058, 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 0.063, 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 0.066, 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 0.064, 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 0.052, 0.002 = H(561,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) 
PLANAR C ( 56) C(51) C(55) H(561) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 62) TO H(621) 
REST 0.054, 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 0.063, 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 0.063, 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 0.065, 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 0.050, 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            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 72) TO H(721) 
REST 0.056, 0.002 = H(721,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(721) TO C ( 72) TO C(71) 
CONT H(721) TO C ( 72) TO C(73) 
PLANAR C ( 72) C(71) C(73) H(721) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 73) TO H(731) 
REST 0.064, 0.002 = H(731,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) 
PLANAR C ( 73) C(72) C(74) H(731) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 74) TO H(741) 
REST 0.064, 0.002 = H(741,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) 
PLANAR C ( 74) C(73) C(75) H(741) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 75) TO H(751) 
REST 0.060, 0.002 = H(751,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(751) TO C ( 75) TO C(74) 
CONT H(751) TO C ( 75) TO C(76) 
PLANAR C ( 75) C(74) C(76) H(751) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 76) TO H(761) 
REST 0.047, 0.002 = H(761,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) 
PLANAR C ( 76) C(71) C(75) H(761) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 82) TO H(821) 
REST 0.059, 0.002 = H(821,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) 
PLANAR C ( 82) C(81) C(83) H(821) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 83) TO H(831) 
REST 0.070, 0.002 = H(831,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) 
PLANAR C ( 83) C(82) C(84) H(831) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 84) TO H(841) 
REST 0.067, 0.002 = H(841,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(841) TO C ( 84) TO C(83) 
CONT H(841) TO C ( 84) TO C(85) 
PLANAR C ( 84) C(83) C(85) H(841) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 85) TO H(851) 
REST 0.068, 0.002 = H(851,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) 
PLANAR C ( 85) C(84) C(86) H(851) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 86) TO H(861) 
REST 0.055, 0.002 = H(861,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(861) TO C ( 86) TO C(85) 
CONT H(861) TO C ( 86) TO C(81) 
PLANAR C ( 86) C(85) C(81) H(861) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 92) TO H(921) 
REST 0.058, 0.002 = H(921,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(921) TO C ( 92) TO C(91) 
CONT H(921) TO C ( 92) TO C(93) 
PLANAR C ( 92) C(91) C(93) H(921) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 93) TO H(931) 
REST 0.070, 0.002 = H(931,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(931) TO C ( 93) TO C(92) 
CONT H(931) TO C ( 93) TO C(94) 
PLANAR C ( 93) C(92) C(94) H(931) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 94) TO H(941) 
REST 0.074, 0.002 = H(941,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(941) TO C ( 94) TO C(93) 
CONT H(941) TO C ( 94) TO C(95) 
PLANAR C ( 94) C(93) C(95) H(941) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 95) TO H(951) 
REST 0.078, 0.002 = H(951,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(951) TO C ( 95) TO C(94) 
CONT H(951) TO C ( 95) TO C(96) 
PLANAR C ( 95) C(94) C(96) H(951) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 96) TO H(961) 
REST 0.068, 0.002 = H(961,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(961) TO C ( 96) TO C(91) 
CONT H(961) TO C ( 96) TO C(95) 
PLANAR C ( 96) C(91) C(95) H(961) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 102) TO H(1021) 
REST 0.069, 0.002 = H(1021,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1021) TO C ( 102) TO C(101) 
CONT H(1021) TO C ( 102) TO C(103) 
PLANAR C ( 102) C(101) C(103) H(1021) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 103) TO H(1031) 
REST 0.087, 0.002 = H(1031,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1031) TO C ( 103) TO C(102) 
CONT H(1031) TO C ( 103) TO C(104) 
PLANAR C ( 103) C(102) C(104) H(1031) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 104) TO H(1041) 
REST 0.080, 0.002 = H(1041,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1041) TO C ( 104) TO C(103) 
CONT H(1041) TO C ( 104) TO C(105) 
PLANAR C ( 104) C(103) C(105) H(1041) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 105) TO H(1051) 
REST 0.069, 0.002 = H(1051,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1051) TO C ( 105) TO C(104) 
CONT H(1051) TO C ( 105) TO C(106) 
PLANAR C ( 105) C(104) C(106) H(1051) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 106) TO H(1061) 
REST 0.060, 0.002 = H(1061,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1061) TO C ( 106) TO C(101) 
CONT H(1061) TO C ( 106) TO C(105) 
PLANAR C ( 106) C(101) C(105) H(1061) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 112) TO H(1121) 
REST 0.071, 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 0.094, 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 0.100, 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 0.086, 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 0.062, 0.002 = H(1161,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1161) TO C ( 116) TO C(111) 
CONT H(1161) TO C ( 116) TO C(115) 
PLANAR C ( 116) C(111) C(115) H(1161) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 122) TO H(1221) 
REST 0.057, 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 0.069, 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 0.071, 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 0.074, 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 0.059, 0.002 = H(1261,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1261) TO C ( 126) TO C(125) 
CONT H(1261) TO C ( 126) TO C(121) 
PLANAR C ( 126) C(125) C(121) H(1261) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 132) TO H(1321) 
REST 0.055, 0.002 = H(1321,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1321) TO C ( 132) TO C(131) 
CONT H(1321) TO C ( 132) TO C(133) 
PLANAR C ( 132) C(131) C(133) H(1321) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 133) TO H(1331) 
REST 0.063, 0.002 = H(1331,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1331) TO C ( 133) TO C(132) 
CONT H(1331) TO C ( 133) TO C(134) 
PLANAR C ( 133) C(132) C(134) H(1331) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 134) TO H(1341) 
REST 0.069, 0.002 = H(1341,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1341) TO C ( 134) TO C(133) 
CONT H(1341) TO C ( 134) TO C(135) 
PLANAR C ( 134) C(133) C(135) H(1341) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 135) TO H(1351) 
REST 0.068, 0.002 = H(1351,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1351) TO C ( 135) TO C(134) 
CONT H(1351) TO C ( 135) TO C(136) 
PLANAR C ( 135) C(134) C(136) H(1351) 
REM            1 H ON SP 2 
DIST 0.93, 0.02 = 
CONT C ( 136) TO H(1361) 
REST 0.063, 0.002 = H(1361,U[ISO]) 
ANGLE 0.0, 2.0 = MEAN 
CONT H(1361) TO C ( 136) TO C(135) 
CONT H(1361) TO C ( 136) TO C(131) 
PLANAR C ( 136) C(135) C(131) H(1361) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;