Synthesis, NMR, and X-ray Studies of Iridium Dihydride C,N and N,P Ligand Complexes
Gruber, Stefan; Organometallics 35 (2016) 699–; doi:10.1021/acs.organomet.5b00989

data_4088288
_publ_section_title
;
 Synthesis, NMR, and X-ray Studies of Iridium Dihydride C,N and N,P Ligand
 Complexes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              699
_journal_paper_doi               10.1021/acs.organomet.5b00989
_journal_volume                  35
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H12 B1 F24, C30 H40 Ir1 N3 O1 P1'
_chemical_formula_sum            'C62 H52 B F24 Ir N3 O P'
_chemical_formula_weight         1545.07
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 97.878(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1900(13)
_cell_length_b                   17.4078(13)
_cell_length_c                   19.1973(14)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    123
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     6352.4(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            96786
_diffrn_reflns_theta_full        30.063
_diffrn_reflns_theta_max         30.063
_diffrn_reflns_theta_min         1.586
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3063.999
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.39
_refine_ls_abs_structure_details 'Flack (1983), 17873 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.005(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1964
_refine_ls_number_reflns         24172
_refine_ls_number_restraints     897
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.0249109
_refine_ls_shift/su_mean         0.0004896
_refine_ls_structure_factor_coef F
_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: 
 0.432 0.128 0.295 0.685E-01 0.715E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0667
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0447
_reflns_limit_h_max              26
_reflns_limit_h_min              -27
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                27876
_reflns_number_total             37025
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.69
_oxford_diffrn_Wilson_scale      239.28
_oxford_refine_ls_r_factor_ref   0.0455
_oxford_refine_ls_scale          0.06991(4)
_oxford_reflns_number_all        36943
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            om5b00989_si_002.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C62 H52 B1 F24 Ir1 N3 O1 P1'
_cod_database_code               4088288
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   1,X'S) H   (  11,X'S) H   (  12,X'S) H   (  13,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) H   (  23,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) H   (  32,X'S) H   (  33,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) H   (  53,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) H   (  62,X'S) H   (  63,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) H   (  72,X'S) H   (  73,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   (  12,X'S) H   ( 121,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   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) H   ( 192,X'S) H   ( 193,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) H   ( 313,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) H   ( 353,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) H   ( 493,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) H   ( 603,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) 
RIDE C   (  42,X'S) H   ( 421,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   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) H   (1412,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 145,X'S) H   (1451,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) 
RIDE C   ( 148,X'S) H   (1481,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) 
RIDE C   (  74,X'S) H   ( 741,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  86,X'S) H   ( 861,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  96,X'S) H   ( 961,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
REM 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
PLANAR 0.010000  C(43) C(44) C(45) C(46) C(47) C(48) 
PLANAR 0.010000  C(143) C(144) C(145) C(146) C(147) C(148) 
REM   ASSEMBLY1   START (DO NOT REMOVE THIS LINE) 
REM   EXTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(4) TO IR(2) N(104) TO IR(2) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(39) TO P(2) C(139) TO P(2) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(4) TO C(40) N(104) TO C(140) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(4) TO C(42) N(104) TO C(142) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE O(2) TO C(40) O(102) TO C(140) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE O(2) TO C(41) O(102) TO C(141) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(39) TO C(40) C(139) TO C(140) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(41) TO C(42) C(141) TO C(142) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(42) TO C(43) C(142) TO C(143) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(43) TO C(44) C(143) TO C(144) 
CONTINUE C(43) TO C(48) C(143) TO C(148) 
CONTINUE C(44) TO C(45) C(144) TO C(145) 
CONTINUE C(45) TO C(46) C(145) TO C(146) 
CONTINUE C(46) TO C(47) C(146) TO C(147) 
CONTINUE C(47) TO C(48) C(147) TO C(148) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(40) TO N(4) TO IR(2) C(140) TO N(104) TO IR(2) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(42) TO N(4) TO IR(2) C(142) TO N(104) TO IR(2) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(42) TO N(4) TO C(40) C(142) TO N(104) TO C(140) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(41) TO O(2) TO C(40) C(141) TO O(102) TO C(140) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(40) TO C(39) TO P(2) C(140) TO C(139) TO P(2) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE O(2) TO C(40) TO C(39) O(102) TO C(140) TO C(139) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(4) TO C(40) TO C(39) N(104) TO C(140) TO C(139) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(4) TO C(40) TO O(2) N(104) TO C(140) TO O(102) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(42) TO C(41) TO O(2) C(142) TO C(141) TO O(102) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(4) TO C(42) TO C(41) N(104) TO C(142) TO C(141) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(43) TO C(42) TO C(41) C(143) TO C(142) TO C(141) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(43) TO C(42) TO N(4) C(143) TO C(142) TO N(104) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(44) TO C(43) TO C(42) C(144) TO C(143) TO C(142) 
CONTINUE C(48) TO C(43) TO C(42) C(148) TO C(143) TO C(142) 
CONTINUE C(48) TO C(43) TO C(44) C(148) TO C(143) TO C(144) 
CONTINUE C(45) TO C(44) TO C(43) C(145) TO C(144) TO C(143) 
CONTINUE C(46) TO C(45) TO C(44) C(146) TO C(145) TO C(144) 
CONTINUE C(47) TO C(46) TO C(45) C(147) TO C(146) TO C(145) 
CONTINUE C(48) TO C(47) TO C(46) C(148) TO C(147) TO C(146) 
CONTINUE C(47) TO C(48) TO C(43) C(147) TO C(148) TO C(143) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE N(4) TO IR(2) N(104) TO IR(2) 
CONTINUE C(39) TO P(2) C(139) TO P(2) 
CONTINUE N(4) TO C(40) N(104) TO C(140) 
CONTINUE N(4) TO C(42) N(104) TO C(142) 
CONTINUE O(2) TO C(40) O(102) TO C(140) 
CONTINUE O(2) TO C(41) O(102) TO C(141) 
CONTINUE C(39) TO C(40) C(139) TO C(140) 
CONTINUE C(41) TO C(42) C(141) TO C(142) 
CONTINUE C(42) TO C(43) C(142) TO C(143) 
CONTINUE C(43) TO C(44) C(143) TO C(144) 
CONTINUE C(43) TO C(48) C(143) TO C(148) 
CONTINUE C(44) TO C(45) C(144) TO C(145) 
CONTINUE C(45) TO C(46) C(145) TO C(146) 
CONTINUE C(46) TO C(47) C(146) TO C(147) 
CONTINUE C(47) TO C(48) C(147) TO C(148) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE N(4) TO N(104) 
CONTINUE O(2) TO O(102) 
CONTINUE C(39) TO C(139) 
CONTINUE C(40) TO C(140) 
CONTINUE C(41) TO C(141) 
CONTINUE C(42) TO C(142) 
CONTINUE C(43) TO C(143) 
CONTINUE C(44) TO C(144) 
CONTINUE C(45) TO C(145) 
CONTINUE C(46) TO C(146) 
CONTINUE C(47) TO C(147) 
CONTINUE C(48) TO C(148) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE N(4) TO IR(2) N(104) TO IR(2) 
CONTINUE C(39) TO P(2) C(139) TO P(2) 
CONTINUE N(4) TO C(40) N(104) TO C(140) 
CONTINUE N(4) TO C(42) N(104) TO C(142) 
CONTINUE O(2) TO C(40) O(102) TO C(140) 
CONTINUE O(2) TO C(41) O(102) TO C(141) 
CONTINUE C(39) TO C(40) C(139) TO C(140) 
CONTINUE C(41) TO C(42) C(141) TO C(142) 
CONTINUE C(42) TO C(43) C(142) TO C(143) 
CONTINUE C(43) TO C(44) C(143) TO C(144) 
CONTINUE C(43) TO C(48) C(143) TO C(148) 
CONTINUE C(44) TO C(45) C(144) TO C(145) 
CONTINUE C(45) TO C(46) C(145) TO C(146) 
CONTINUE C(46) TO C(47) C(146) TO C(147) 
CONTINUE C(47) TO C(48) C(147) TO C(148) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE N(4) TO N(104) 
CONTINUE O(2) TO O(102) 
CONTINUE C(39) TO C(139) 
CONTINUE C(40) TO C(140) 
CONTINUE C(41) TO C(141) 
CONTINUE C(42) TO C(142) 
CONTINUE C(43) TO C(143) 
CONTINUE C(44) TO C(144) 
CONTINUE C(45) TO C(145) 
CONTINUE C(46) TO C(146) 
CONTINUE C(47) TO C(147) 
CONTINUE C(48) TO C(148) 
REM   ASSEMBLY1   END (DO NOT REMOVE THIS LINE) 
REM   ASSEMBLY2   START (DO NOT REMOVE THIS LINE) 
REM   EXTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(67) TO C(63) C(167) TO C(63) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(67) TO F(1) C(167) TO F(101) 
CONTINUE C(67) TO F(2) C(167) TO F(102) 
CONTINUE C(67) TO F(3) C(167) TO F(103) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(1) TO C(67) TO C(63) F(101) TO C(167) TO C(63) 
CONTINUE F(2) TO C(67) TO C(63) F(102) TO C(167) TO C(63) 
CONTINUE F(2) TO C(67) TO F(1) F(102) TO C(167) TO F(101) 
CONTINUE F(3) TO C(67) TO C(63) F(103) TO C(167) TO C(63) 
CONTINUE F(3) TO C(67) TO F(1) F(103) TO C(167) TO F(101) 
CONTINUE F(3) TO C(67) TO F(2) F(103) TO C(167) TO F(102) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(67) TO C(63) C(167) TO C(63) 
CONTINUE C(67) TO F(1) C(167) TO F(101) 
CONTINUE C(67) TO F(2) C(167) TO F(102) 
CONTINUE C(67) TO F(3) C(167) TO F(103) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(67) TO C(167) 
CONTINUE F(1) TO F(101) 
CONTINUE F(2) TO F(102) 
CONTINUE F(3) TO F(103) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(67) TO C(63) C(167) TO C(63) 
CONTINUE C(67) TO F(1) C(167) TO F(101) 
CONTINUE C(67) TO F(2) C(167) TO F(102) 
CONTINUE C(67) TO F(3) C(167) TO F(103) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(67) TO C(167) 
CONTINUE F(1) TO F(101) 
CONTINUE F(2) TO F(102) 
CONTINUE F(3) TO F(103) 
REM   ASSEMBLY2   END (DO NOT REMOVE THIS LINE) 
REM   ASSEMBLY3   START (DO NOT REMOVE THIS LINE) 
REM   EXTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(91) TO C(87) C(191) TO C(87) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(91) TO F(19) C(191) TO F(119) 
CONTINUE C(91) TO F(20) C(191) TO F(120) 
CONTINUE C(91) TO F(21) C(191) TO F(121) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(19) TO C(91) TO C(87) F(119) TO C(191) TO C(87) 
CONTINUE F(20) TO C(91) TO C(87) F(120) TO C(191) TO C(87) 
CONTINUE F(20) TO C(91) TO F(19) F(120) TO C(191) TO F(119) 
CONTINUE F(21) TO C(91) TO C(87) F(121) TO C(191) TO C(87) 
CONTINUE F(21) TO C(91) TO F(19) F(121) TO C(191) TO F(119) 
CONTINUE F(21) TO C(91) TO F(20) F(121) TO C(191) TO F(120) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(91) TO C(87) C(191) TO C(87) 
CONTINUE C(91) TO F(19) C(191) TO F(119) 
CONTINUE C(91) TO F(20) C(191) TO F(120) 
CONTINUE C(91) TO F(21) C(191) TO F(121) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(91) TO C(191) 
CONTINUE F(19) TO F(119) 
CONTINUE F(20) TO F(120) 
CONTINUE F(21) TO F(121) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(91) TO C(87) C(191) TO C(87) 
CONTINUE C(91) TO F(19) C(191) TO F(119) 
CONTINUE C(91) TO F(20) C(191) TO F(120) 
CONTINUE C(91) TO F(21) C(191) TO F(121) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(91) TO C(191) 
CONTINUE F(19) TO F(119) 
CONTINUE F(20) TO F(120) 
CONTINUE F(21) TO F(121) 
REM   ASSEMBLY3   END (DO NOT REMOVE THIS LINE) 
REM   ASSEMBLY4   START (DO NOT REMOVE THIS LINE) 
REM   EXTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(108) TO C(105) C(208) TO C(105) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(108) TO F(34) C(208) TO F(134) 
CONTINUE C(108) TO F(35) C(208) TO F(135) 
CONTINUE C(108) TO F(36) C(208) TO F(136) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(34) TO C(108) TO C(105) F(134) TO C(208) TO C(105) 
CONTINUE F(35) TO C(108) TO C(105) F(135) TO C(208) TO C(105) 
CONTINUE F(35) TO C(108) TO F(34) F(135) TO C(208) TO F(134) 
CONTINUE F(36) TO C(108) TO C(105) F(136) TO C(208) TO C(105) 
CONTINUE F(36) TO C(108) TO F(34) F(136) TO C(208) TO F(134) 
CONTINUE F(36) TO C(108) TO F(35) F(136) TO C(208) TO F(135) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(108) TO C(105) C(208) TO C(105) 
CONTINUE C(108) TO F(34) C(208) TO F(134) 
CONTINUE C(108) TO F(35) C(208) TO F(135) 
CONTINUE C(108) TO F(36) C(208) TO F(136) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(108) TO C(208) 
CONTINUE F(34) TO F(134) 
CONTINUE F(35) TO F(135) 
CONTINUE F(36) TO F(136) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(108) TO C(105) C(208) TO C(105) 
CONTINUE C(108) TO F(34) C(208) TO F(134) 
CONTINUE C(108) TO F(35) C(208) TO F(135) 
CONTINUE C(108) TO F(36) C(208) TO F(136) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(108) TO C(208) 
CONTINUE F(34) TO F(134) 
CONTINUE F(35) TO F(135) 
CONTINUE F(36) TO F(136) 
REM   ASSEMBLY4   END (DO NOT REMOVE THIS LINE) 
REM   ASSEMBLY5   START (DO NOT REMOVE THIS LINE) 
REM   EXTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(123) TO C(119) C(223) TO C(119) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(123) TO F(43) C(223) TO F(143) 
CONTINUE C(123) TO F(44) C(223) TO F(144) 
CONTINUE C(123) TO F(45) C(223) TO F(145) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(43) TO C(123) TO C(119) F(143) TO C(223) TO C(119) 
CONTINUE F(44) TO C(123) TO C(119) F(144) TO C(223) TO C(119) 
CONTINUE F(44) TO C(123) TO F(43) F(144) TO C(223) TO F(143) 
CONTINUE F(45) TO C(123) TO C(119) F(145) TO C(223) TO C(119) 
CONTINUE F(45) TO C(123) TO F(43) F(145) TO C(223) TO F(143) 
CONTINUE F(45) TO C(123) TO F(44) F(145) TO C(223) TO F(144) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(123) TO C(119) C(223) TO C(119) 
CONTINUE C(123) TO F(43) C(223) TO F(143) 
CONTINUE C(123) TO F(44) C(223) TO F(144) 
CONTINUE C(123) TO F(45) C(223) TO F(145) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(123) TO C(223) 
CONTINUE F(43) TO F(143) 
CONTINUE F(44) TO F(144) 
CONTINUE F(45) TO F(145) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(123) TO C(119) C(223) TO C(119) 
CONTINUE C(123) TO F(43) C(223) TO F(143) 
CONTINUE C(123) TO F(44) C(223) TO F(144) 
CONTINUE C(123) TO F(45) C(223) TO F(145) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(123) TO C(223) 
CONTINUE F(43) TO F(143) 
CONTINUE F(44) TO F(144) 
CONTINUE F(45) TO F(145) 
REM   ASSEMBLY5   END (DO NOT REMOVE THIS LINE) 
REM   ASSEMBLY6   START (DO NOT REMOVE THIS LINE) 
REM   EXTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(124) TO C(121) C(224) TO C(121) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(124) TO F(46) C(224) TO F(146) 
CONTINUE C(124) TO F(47) C(224) TO F(147) 
CONTINUE C(124) TO F(48) C(224) TO F(148) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(46) TO C(124) TO C(121) F(146) TO C(224) TO C(121) 
CONTINUE F(47) TO C(124) TO C(121) F(147) TO C(224) TO C(121) 
CONTINUE F(47) TO C(124) TO F(46) F(147) TO C(224) TO F(146) 
CONTINUE F(48) TO C(124) TO C(121) F(148) TO C(224) TO C(121) 
CONTINUE F(48) TO C(124) TO F(46) F(148) TO C(224) TO F(146) 
CONTINUE F(48) TO C(124) TO F(47) F(148) TO C(224) TO F(147) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(124) TO C(121) C(224) TO C(121) 
CONTINUE C(124) TO F(46) C(224) TO F(146) 
CONTINUE C(124) TO F(47) C(224) TO F(147) 
CONTINUE C(124) TO F(48) C(224) TO F(148) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(124) TO C(224) 
CONTINUE F(46) TO F(146) 
CONTINUE F(47) TO F(147) 
CONTINUE F(48) TO F(148) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(124) TO C(121) C(224) TO C(121) 
CONTINUE C(124) TO F(46) C(224) TO F(146) 
CONTINUE C(124) TO F(47) C(224) TO F(147) 
CONTINUE C(124) TO F(48) C(224) TO F(148) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(124) TO C(224) 
CONTINUE F(46) TO F(146) 
CONTINUE F(47) TO F(147) 
CONTINUE F(48) TO F(148) 
REM   ASSEMBLY6   END (DO NOT REMOVE THIS LINE) 
;