Salt metathesis for the synthesis of M-Al and M-H-Al bonds.
Riddlestone, Ian M.; Urbano, Juan; Phillips, Nicholas; Kelly, Michael J.; Vidovic, Dragoslav; Bates, Joshua I.; Taylor, Russell; Aldridge, Simon; Dalton transactions (Cambridge, England : 2003) 42 (2013) 249–258; doi:10.1039/c2dt31974h

data_7022195
_publ_section_title
;
 Salt metathesis for the synthesis of M-Al and M-H-Al bonds.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              249
_journal_page_last               258
_journal_paper_doi               10.1039/c2dt31974h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C32 H54 Al1 Fe1 N3 O2'
_chemical_formula_sum            'C32 H54 Al Fe N3 O2'
_chemical_formula_weight         595.63
_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             12-03-21
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                86.8923(17)
_cell_angle_beta                 70.6133(19)
_cell_angle_gamma                79.5184(17)
_cell_formula_units_Z            2
_cell_length_a                   10.4973(2)
_cell_length_b                   11.4644(2)
_cell_length_c                   14.7576(3)
_cell_measurement_reflns_used    22684
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.3603
_cell_measurement_theta_min      3.1720
_cell_volume                     1647.32(6)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33671
_diffrn_reflns_theta_full        74.255
_diffrn_reflns_theta_max         76.551
_diffrn_reflns_theta_min         3.175
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.159
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6861
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.0060304
_refine_ls_shift/su_mean         0.0001909
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 0.82P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0800
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0800
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6676
_reflns_number_total             6861
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.27
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.0319
_oxford_refine_ls_scale          7.58(12)
_oxford_reflns_number_all        6861
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 071IRMK11
_cod_data_source_file            c2dt31974h.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1647.31(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C32 H54 Al1 Fe1 N3 O2'
_cod_database_code               7022195
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 121,X'S) H (1211,X'S)
RIDE C ( 122,X'S) H (1223,X'S) H (1222,X'S) H (1221,X'S)
RIDE C ( 123,X'S) H (1231,X'S) H (1232,X'S) H (1233,X'S)
RIDE C ( 131,X'S) H (1311,X'S)
RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S)
RIDE C ( 133,X'S) H (1331,X'S) H (1332,X'S) H (1333,X'S)
RIDE C ( 101,X'S) H (1011,X'S)
RIDE C ( 102,X'S) H (1021,X'S) H (1022,X'S) H (1023,X'S)
RIDE C ( 103,X'S) H (1033,X'S) H (1032,X'S) H (1031,X'S)
RIDE C ( 111,X'S) H (1111,X'S)
RIDE C ( 112,X'S) H (1123,X'S) H (1122,X'S) H (1121,X'S)
RIDE C ( 113,X'S) H (1131,X'S) H (1132,X'S) H (1133,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 7,X'S) H ( 71,X'S) H ( 72,X'S)
RIDE C ( 8,X'S) H ( 81,X'S) H ( 82,X'S)
RIDE C ( 9,X'S) H ( 91,X'S) H ( 92,X'S)
RIDE C ( 10,X'S) H ( 101,X'S) H ( 102,X'S)
RIDE C ( 11,X'S) H ( 111,X'S) H ( 112,X'S)
RIDE C ( 18,X'S) H ( 181,X'S)
RIDE C ( 19,X'S) H ( 191,X'S) H ( 192,X'S)
RIDE C ( 20,X'S) H ( 201,X'S) H ( 202,X'S)
RIDE C ( 21,X'S) H ( 211,X'S) H ( 212,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 ( 242,X'S) H ( 243,X'S) H ( 241,X'S)
RIDE C ( 34,X'S) H ( 341,X'S) H ( 343,X'S) H ( 342,X'S)
RIDE C ( 35,X'S) H ( 352,X'S) H ( 351,X'S) H ( 353,X'S)
RIDE C ( 36,X'S) H ( 361,X'S) H ( 363,X'S) H ( 362,X'S)
RIDE C ( 37,X'S) H ( 372,X'S) H ( 371,X'S) H ( 373,X'S)
RIDE C ( 38,X'S) H ( 381,X'S) H ( 383,X'S) H ( 382,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 1 H ON SP 3
DIST 0.98, 0.02 =
CONT C ( 121) TO H(1211)
REST 0.069, 0.002 = H(1211,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(1211) TO C ( 121) TO C(122)
CONT H(1211) TO C ( 121) TO C(123)
CONT H(1211) TO C ( 121) TO N(100)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 122) TO H(1223)
CONT C ( 122) TO H(1222)
CONT C ( 122) TO H(1221)
REST 0.094, 0.002 = H(1223,U[ISO])
REST 0.094, 0.002 = H(1222,U[ISO])
REST 0.094, 0.002 = H(1221,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(121) TO C ( 122) TO H(1223)
CONT C(121) TO C ( 122) TO H(1222)
CONT C(121) TO C ( 122) TO H(1221)
ANGLE 0.0, 2.0 = MEAN H(1223) TO C ( 122) TO H(1222)
CONT H(1223) TO C ( 122) TO H(1221)
CONT H(1222) TO C ( 122) TO H(1221)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 123) TO H(1231)
CONT C ( 123) TO H(1232)
CONT C ( 123) TO H(1233)
REST 0.100, 0.002 = H(1231,U[ISO])
REST 0.100, 0.002 = H(1232,U[ISO])
REST 0.100, 0.002 = H(1233,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(121) TO C ( 123) TO H(1231)
CONT C(121) TO C ( 123) TO H(1232)
CONT C(121) TO C ( 123) TO H(1233)
ANGLE 0.0, 2.0 = MEAN H(1231) TO C ( 123) TO H(1232)
CONT H(1231) TO C ( 123) TO H(1233)
CONT H(1232) TO C ( 123) TO H(1233)
REM 1 H ON SP 3
DIST 0.98, 0.02 =
CONT C ( 131) TO H(1311)
REST 0.042, 0.002 = H(1311,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(1311) TO C ( 131) TO C(132)
CONT H(1311) TO C ( 131) TO C(133)
CONT H(1311) TO C ( 131) TO N(100)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 132) TO H(1321)
CONT C ( 132) TO H(1322)
CONT C ( 132) TO H(1323)
REST 0.074, 0.002 = H(1321,U[ISO])
REST 0.074, 0.002 = H(1322,U[ISO])
REST 0.074, 0.002 = H(1323,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(131) TO C ( 132) TO H(1321)
CONT C(131) TO C ( 132) TO H(1322)
CONT C(131) TO C ( 132) TO H(1323)
ANGLE 0.0, 2.0 = MEAN H(1321) TO C ( 132) TO H(1322)
CONT H(1321) TO C ( 132) TO H(1323)
CONT H(1322) TO C ( 132) TO H(1323)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 133) TO H(1331)
CONT C ( 133) TO H(1332)
CONT C ( 133) TO H(1333)
REST 0.073, 0.002 = H(1331,U[ISO])
REST 0.073, 0.002 = H(1332,U[ISO])
REST 0.073, 0.002 = H(1333,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(131) TO C ( 133) TO H(1331)
CONT C(131) TO C ( 133) TO H(1332)
CONT C(131) TO C ( 133) TO H(1333)
ANGLE 0.0, 2.0 = MEAN H(1331) TO C ( 133) TO H(1332)
CONT H(1331) TO C ( 133) TO H(1333)
CONT H(1332) TO C ( 133) TO H(1333)
REM 1 H ON SP 3
DIST 0.98, 0.02 =
CONT C ( 101) TO H(1011)
REST 0.069, 0.002 = H(1011,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(1011) TO C ( 101) TO N(100)
CONT H(1011) TO C ( 101) TO C(102)
CONT H(1011) TO C ( 101) TO C(103)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 102) TO H(1021)
CONT C ( 102) TO H(1022)
CONT C ( 102) TO H(1023)
REST 0.111, 0.002 = H(1021,U[ISO])
REST 0.111, 0.002 = H(1022,U[ISO])
REST 0.111, 0.002 = H(1023,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(101) TO C ( 102) TO H(1021)
CONT C(101) TO C ( 102) TO H(1022)
CONT C(101) TO C ( 102) TO H(1023)
ANGLE 0.0, 2.0 = MEAN H(1021) TO C ( 102) TO H(1022)
CONT H(1021) TO C ( 102) TO H(1023)
CONT H(1022) TO C ( 102) TO H(1023)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 103) TO H(1031)
CONT C ( 103) TO H(1032)
CONT C ( 103) TO H(1033)
REST 0.070, 0.002 = H(1031,U[ISO])
REST 0.070, 0.002 = H(1032,U[ISO])
REST 0.070, 0.002 = H(1033,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(101) TO C ( 103) TO H(1031)
CONT C(101) TO C ( 103) TO H(1032)
CONT C(101) TO C ( 103) TO H(1033)
ANGLE 0.0, 2.0 = MEAN H(1031) TO C ( 103) TO H(1032)
CONT H(1031) TO C ( 103) TO H(1033)
CONT H(1032) TO C ( 103) TO H(1033)
REM 1 H ON SP 3
DIST 0.98, 0.02 =
CONT C ( 111) TO H(1111)
REST 0.043, 0.002 = H(1111,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(1111) TO C ( 111) TO N(100)
CONT H(1111) TO C ( 111) TO C(112)
CONT H(1111) TO C ( 111) TO C(113)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 112) TO H(1121)
CONT C ( 112) TO H(1122)
CONT C ( 112) TO H(1123)
REST 0.067, 0.002 = H(1121,U[ISO])
REST 0.067, 0.002 = H(1122,U[ISO])
REST 0.067, 0.002 = H(1123,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(111) TO C ( 112) TO H(1121)
CONT C(111) TO C ( 112) TO H(1122)
CONT C(111) TO C ( 112) TO H(1123)
ANGLE 0.0, 2.0 = MEAN H(1121) TO C ( 112) TO H(1122)
CONT H(1121) TO C ( 112) TO H(1123)
CONT H(1122) TO C ( 112) TO H(1123)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 113) TO H(1133)
CONT C ( 113) TO H(1132)
CONT C ( 113) TO H(1131)
REST 0.071, 0.002 = H(1133,U[ISO])
REST 0.071, 0.002 = H(1132,U[ISO])
REST 0.071, 0.002 = H(1131,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(111) TO C ( 113) TO H(1133)
CONT C(111) TO C ( 113) TO H(1132)
CONT C(111) TO C ( 113) TO H(1131)
ANGLE 0.0, 2.0 = MEAN H(1133) TO C ( 113) TO H(1132)
CONT H(1133) TO C ( 113) TO H(1131)
CONT H(1132) TO C ( 113) TO H(1131)
REM 1 H ON SP 3
DIST 0.98, 0.02 =
CONT C ( 6) TO H(61)
REST 0.034, 0.002 = H(61,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(61) TO C ( 6) TO N(5)
CONT H(61) TO C ( 6) TO C(7)
CONT H(61) TO C ( 6) TO C(11)
REM 2 H ON SP 3
DIST 0.97, 0.02 =
CONT C ( 7) TO H(71)
CONT C ( 7) TO H(72)
REST 0.060, 0.002 = H(71,U[ISO])
REST 0.060, 0.002 = H(72,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)
CONT H(72) TO C ( 7) TO C(6)
CONT H(72) TO C ( 7) TO C(8)
ANGLE 109.54, 2.0 =
CONT H(71) TO C ( 7) TO H(72)
REM 2 H ON SP 3
DIST 0.97, 0.02 =
CONT C ( 8) TO H(81)
CONT C ( 8) TO H(82)
REST 0.098, 0.002 = H(81,U[ISO])
REST 0.098, 0.002 = H(82,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(81) TO C ( 8) TO C(7)
CONT H(81) TO C ( 8) TO C(9)
CONT H(82) TO C ( 8) TO C(7)
CONT H(82) TO C ( 8) TO C(9)
ANGLE 109.54, 2.0 =
CONT H(81) TO C ( 8) TO H(82)
REM 2 H ON SP 3
DIST 0.97, 0.02 =
CONT C ( 9) TO H(91)
CONT C ( 9) TO H(92)
REST 0.093, 0.002 = H(91,U[ISO])
REST 0.093, 0.002 = H(92,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(91) TO C ( 9) TO C(8)
CONT H(91) TO C ( 9) TO C(10)
CONT H(92) TO C ( 9) TO C(8)
CONT H(92) TO C ( 9) TO C(10)
ANGLE 109.54, 2.0 =
CONT H(91) TO C ( 9) TO H(92)
REM 2 H ON SP 3
DIST 0.97, 0.02 =
CONT C ( 10) TO H(101)
CONT C ( 10) TO H(102)
REST 0.084, 0.002 = H(101,U[ISO])
REST 0.084, 0.002 = H(102,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(101) TO C ( 10) TO C(9)
CONT H(101) TO C ( 10) TO C(11)
CONT H(102) TO C ( 10) TO C(9)
CONT H(102) TO C ( 10) TO C(11)
ANGLE 109.54, 2.0 =
CONT H(101) TO C ( 10) TO H(102)
REM 2 H ON SP 3
DIST 0.97, 0.02 =
CONT C ( 11) TO H(111)
CONT C ( 11) TO H(112)
REST 0.050, 0.002 = H(111,U[ISO])
REST 0.050, 0.002 = H(112,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(111) TO C ( 11) TO C(6)
CONT H(111) TO C ( 11) TO C(10)
CONT H(112) TO C ( 11) TO C(6)
CONT H(112) TO C ( 11) TO C(10)
ANGLE 109.54, 2.0 =
CONT H(111) TO C ( 11) TO H(112)
REM 1 H ON SP 3
DIST 0.98, 0.02 =
CONT C ( 18) TO H(181)
REST 0.033, 0.002 = H(181,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(181) TO C ( 18) TO N(3)
CONT H(181) TO C ( 18) TO C(19)
CONT H(181) TO C ( 18) TO C(23)
REM 2 H ON SP 3
DIST 0.97, 0.02 =
CONT C ( 19) TO H(191)
CONT C ( 19) TO H(192)
REST 0.041, 0.002 = H(191,U[ISO])
REST 0.041, 0.002 = H(192,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(191) TO C ( 19) TO C(18)
CONT H(191) TO C ( 19) TO C(20)
CONT H(192) TO C ( 19) TO C(18)
CONT H(192) TO C ( 19) TO C(20)
ANGLE 109.54, 2.0 =
CONT H(191) TO C ( 19) TO H(192)
REM 2 H ON SP 3
DIST 0.97, 0.02 =
CONT C ( 20) TO H(201)
CONT C ( 20) TO H(202)
REST 0.055, 0.002 = H(201,U[ISO])
REST 0.055, 0.002 = H(202,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(201) TO C ( 20) TO C(19)
CONT H(201) TO C ( 20) TO C(21)
CONT H(202) TO C ( 20) TO C(19)
CONT H(202) TO C ( 20) TO C(21)
ANGLE 109.54, 2.0 =
CONT H(201) TO C ( 20) TO H(202)
REM 2 H ON SP 3
DIST 0.97, 0.02 =
CONT C ( 21) TO H(211)
CONT C ( 21) TO H(212)
REST 0.062, 0.002 = H(211,U[ISO])
REST 0.062, 0.002 = H(212,U[ISO])
ANGLE 0.0, 2.0 = MEAN
CONT H(211) TO C ( 21) TO C(20)
CONT H(211) TO C ( 21) TO C(22)
CONT H(212) TO C ( 21) TO C(20)
CONT H(212) TO C ( 21) TO C(22)
ANGLE 109.54, 2.0 =
CONT H(211) TO C ( 21) TO H(212)
REM 2 H ON SP 3
DIST 0.97, 0.02 =
CONT C ( 22) TO H(221)
CONT C ( 22) TO H(222)
REST 0.061, 0.002 = H(221,U[ISO])
REST 0.061, 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 0.041, 0.002 = H(231,U[ISO])
REST 0.041, 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(18)
CONT H(232) TO C ( 23) TO C(22)
CONT H(232) TO C ( 23) TO C(18)
ANGLE 109.54, 2.0 =
CONT H(231) TO C ( 23) TO H(232)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 34) TO H(341)
CONT C ( 34) TO H(342)
CONT C ( 34) TO H(343)
REST 0.065, 0.002 = H(341,U[ISO])
REST 0.065, 0.002 = H(342,U[ISO])
REST 0.065, 0.002 = H(343,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(33) TO C ( 34) TO H(341)
CONT C(33) TO C ( 34) TO H(342)
CONT C(33) TO C ( 34) TO H(343)
ANGLE 0.0, 2.0 = MEAN H(341) TO C ( 34) TO H(342)
CONT H(341) TO C ( 34) TO H(343)
CONT H(342) TO C ( 34) TO H(343)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 35) TO H(353)
CONT C ( 35) TO H(352)
CONT C ( 35) TO H(351)
REST 0.063, 0.002 = H(353,U[ISO])
REST 0.063, 0.002 = H(352,U[ISO])
REST 0.063, 0.002 = H(351,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(32) TO C ( 35) TO H(353)
CONT C(32) TO C ( 35) TO H(352)
CONT C(32) TO C ( 35) TO H(351)
ANGLE 0.0, 2.0 = MEAN H(353) TO C ( 35) TO H(352)
CONT H(353) TO C ( 35) TO H(351)
CONT H(352) TO C ( 35) TO H(351)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 36) TO H(361)
CONT C ( 36) TO H(362)
CONT C ( 36) TO H(363)
REST 0.056, 0.002 = H(361,U[ISO])
REST 0.056, 0.002 = H(362,U[ISO])
REST 0.056, 0.002 = H(363,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(31) TO C ( 36) TO H(361)
CONT C(31) TO C ( 36) TO H(362)
CONT C(31) TO C ( 36) TO H(363)
ANGLE 0.0, 2.0 = MEAN H(361) TO C ( 36) TO H(362)
CONT H(361) TO C ( 36) TO H(363)
CONT H(362) TO C ( 36) TO H(363)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 37) TO H(371)
CONT C ( 37) TO H(372)
CONT C ( 37) TO H(373)
REST 0.058, 0.002 = H(371,U[ISO])
REST 0.058, 0.002 = H(372,U[ISO])
REST 0.058, 0.002 = H(373,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(30) TO C ( 37) TO H(371)
CONT C(30) TO C ( 37) TO H(372)
CONT C(30) TO C ( 37) TO H(373)
ANGLE 0.0, 2.0 = MEAN H(371) TO C ( 37) TO H(372)
CONT H(371) TO C ( 37) TO H(373)
CONT H(372) TO C ( 37) TO H(373)
REM 3 H ON SP 3
DIST 0.96, 0.02 =
CONT C ( 38) TO H(381)
CONT C ( 38) TO H(382)
CONT C ( 38) TO H(383)
REST 0.063, 0.002 = H(381,U[ISO])
REST 0.063, 0.002 = H(382,U[ISO])
REST 0.063, 0.002 = H(383,U[ISO])
ANGLE 109.54, 2.0 =
CONT C(29) TO C ( 38) TO H(381)
CONT C(29) TO C ( 38) TO H(382)
CONT C(29) TO C ( 38) TO H(383)
ANGLE 0.0, 2.0 = MEAN H(381) TO C ( 38) TO H(382)
CONT H(381) TO C ( 38) TO H(383)
CONT H(382) TO C ( 38) TO H(383)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;