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_4088285
_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 B F24, C38 H53 Ir N3 O'
_chemical_formula_sum            'C70 H65 B F24 Ir N3 O'
_chemical_formula_weight         1623.29
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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
_cell_angle_alpha                93.485(4)
_cell_angle_beta                 99.956(4)
_cell_angle_gamma                96.649(4)
_cell_formula_units_Z            2
_cell_length_a                   12.3276(9)
_cell_length_b                   13.6052(11)
_cell_length_c                   20.4293(16)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    123
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     3340.6(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.037
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            90486
_diffrn_reflns_theta_full        32.577
_diffrn_reflns_theta_max         32.577
_diffrn_reflns_theta_min         1.691
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624.000
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.61
_refine_diff_density_min         -1.86
_refine_ls_abs_structure_details 'Flack (1983), 23101 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.006(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2141
_refine_ls_number_reflns         35351
_refine_ls_number_restraints     1052
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.0897034
_refine_ls_shift/su_mean         0.0016906
_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: 
 0.184 0.834E-01 0.483E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0674
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0401
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              30
_reflns_limit_l_min              -30
_reflns_number_gt                37608
_reflns_number_total             47337
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0387
_oxford_refine_ls_scale          0.07416(4)
_oxford_reflns_number_all        47267
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            om5b00989_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     'P 1 '
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C70 H65 B1 F24 Ir1 N3 O1'
_cod_database_code               4088285
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
EQUIVALENCE PART(1001, OCC) 
CONTINUE    PART(1002, OCC) 
WEIGHT -1   PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) 
CONTINUE    PART(2002, OCC) 
WEIGHT -1   PART(2002, OCC) 
EQUIVALENCE PART(3001, OCC) 
CONTINUE    PART(3002, OCC) 
WEIGHT -1   PART(3002, OCC) 
EQUIVALENCE PART(4001, OCC) 
CONTINUE    PART(4002, OCC) 
WEIGHT -1   PART(4002, OCC) 
EQUIVALENCE PART(5001, OCC) 
CONTINUE    PART(5002, OCC) 
WEIGHT -1   PART(5002, OCC) 
EQUIVALENCE PART(6001, OCC) 
CONTINUE    PART(6002, OCC) 
WEIGHT -1   PART(6002, OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) H   (  42,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) H   (  52,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) H   ( 163,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) H   ( 173,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   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 321,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) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,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   (  60,X'S) H   ( 601,X'S) H   ( 602,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) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) 
RIDE C   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) 
RIDE C   (  68,X'S) H   ( 681,X'S) H   ( 682,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  71,X'S) H   ( 711,X'S) H   ( 712,X'S) 
RIDE C   (  72,X'S) H   ( 721,X'S) H   ( 722,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 741,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   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) H   ( 553,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) H   ( 573,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) H   ( 583,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 145,X'S) H   (1451,X'S) 
RIDE C   ( 149,X'S) H   (1491,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) 
RIDE C   ( 151,X'S) H   (1511,X'S) 
RIDE C   ( 153,X'S) H   (1531,X'S) 
RIDE C   ( 154,X'S) H   (1541,X'S) H   (1542,X'S) H   (1543,X'S) 
RIDE C   ( 155,X'S) H   (1551,X'S) H   (1552,X'S) H   (1553,X'S) 
RIDE C   ( 156,X'S) H   (1561,X'S) 
RIDE C   ( 157,X'S) H   (1571,X'S) H   (1572,X'S) H   (1573,X'S) 
RIDE C   ( 158,X'S) H   (1581,X'S) H   (1582,X'S) H   (1583,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) 
RIDE C   ( 126,X'S) H   (1261,X'S) 
RIDE C   ( 128,X'S) H   (1281,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE C   ( 138,X'S) H   (1381,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 0.02 FOR C(43) N(5) N(6) C(44) C(45) C(46) C(47) 
PLANAR 0.02 FOR C(43) N(105) N(106) C(144) C(145) C(146) C(147) 
PLANAR 0.01 FOR N(6) C(47) C(48) C(49) C(50) C(51) C(52) C(53) C(56) 
PLANAR 0.01 FOR N(106) C(147) C(148) C(149) C(150) C(151) C(152) C(153) C(156) 
REM   ASSEMBLY1   START (DO NOT REMOVE THIS LINE) 
REM   EXTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(5) TO C(43) N(105) TO C(43) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(46) TO IR(2) C(146) TO IR(2) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(5) TO C(44) N(105) TO C(144) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(5) TO C(46) N(105) TO C(146) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(6) TO C(45) N(106) TO C(145) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(6) TO C(46) N(106) TO C(146) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(6) TO C(47) N(106) TO C(147) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(44) TO C(45) C(144) TO C(145) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(47) TO C(48) C(147) TO C(148) 
CONTINUE C(47) TO C(52) C(147) TO C(152) 
CONTINUE C(48) TO C(49) C(148) TO C(149) 
CONTINUE C(49) TO C(50) C(149) TO C(150) 
CONTINUE C(50) TO C(51) C(150) TO C(151) 
CONTINUE C(51) TO C(52) C(151) TO C(152) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(48) TO C(53) C(148) TO C(153) 
CONTINUE C(52) TO C(56) C(152) TO C(156) 
DISTANCES  1.54 , 0.01  = 
CONTINUE C(53) TO C(54) C(153) TO C(154) 
CONTINUE C(53) TO C(55) C(153) TO C(155) 
CONTINUE C(56) TO C(57) C(156) TO C(157) 
CONTINUE C(56) TO C(58) C(156) TO C(158) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(44) TO N(5) TO C(43) C(144) TO N(105) TO C(43) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(46) TO N(5) TO C(43) C(146) TO N(105) TO C(43) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(46) TO N(5) TO C(44) C(146) TO N(105) TO C(144) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(46) TO N(6) TO C(45) C(146) TO N(106) TO C(145) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(47) TO N(6) TO C(45) C(147) TO N(106) TO C(145) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(47) TO N(6) TO C(46) C(147) TO N(106) TO C(146) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(45) TO C(44) TO N(5) C(145) TO C(144) TO N(105) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(44) TO C(45) TO N(6) C(144) TO C(145) TO N(106) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(5) TO C(46) TO IR(2) N(105) TO C(146) TO IR(2) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(6) TO C(46) TO IR(2) N(106) TO C(146) TO IR(2) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(6) TO C(46) TO N(5) N(106) TO C(146) TO N(105) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(48) TO C(47) TO N(6) C(148) TO C(147) TO N(106) 
CONTINUE C(52) TO C(47) TO N(6) C(152) TO C(147) TO N(106) 
CONTINUE C(52) TO C(47) TO C(48) C(152) TO C(147) TO C(148) 
CONTINUE C(49) TO C(48) TO C(47) C(149) TO C(148) TO C(147) 
CONTINUE C(53) TO C(48) TO C(47) C(153) TO C(148) TO C(147) 
CONTINUE C(53) TO C(48) TO C(49) C(153) TO C(148) TO C(149) 
CONTINUE C(50) TO C(49) TO C(48) C(150) TO C(149) TO C(148) 
CONTINUE C(51) TO C(50) TO C(49) C(151) TO C(150) TO C(149) 
CONTINUE C(52) TO C(51) TO C(50) C(152) TO C(151) TO C(150) 
CONTINUE C(51) TO C(52) TO C(47) C(151) TO C(152) TO C(147) 
CONTINUE C(56) TO C(52) TO C(47) C(156) TO C(152) TO C(147) 
CONTINUE C(56) TO C(52) TO C(51) C(156) TO C(152) TO C(151) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(54) TO C(53) TO C(48) C(154) TO C(153) TO C(148) 
CONTINUE C(55) TO C(53) TO C(48) C(155) TO C(153) TO C(148) 
CONTINUE C(55) TO C(53) TO C(54) C(155) TO C(153) TO C(154) 
CONTINUE C(57) TO C(56) TO C(52) C(157) TO C(156) TO C(152) 
CONTINUE C(58) TO C(56) TO C(52) C(158) TO C(156) TO C(152) 
CONTINUE C(58) TO C(56) TO C(57) C(158) TO C(156) TO C(157) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE N(5) TO C(43) N(105) TO C(43) 
CONTINUE C(46) TO IR(2) C(146) TO IR(2) 
CONTINUE N(5) TO C(44) N(105) TO C(144) 
CONTINUE N(5) TO C(46) N(105) TO C(146) 
CONTINUE N(6) TO C(45) N(106) TO C(145) 
CONTINUE N(6) TO C(46) N(106) TO C(146) 
CONTINUE N(6) TO C(47) N(106) TO C(147) 
CONTINUE C(44) TO C(45) C(144) TO C(145) 
CONTINUE C(47) TO C(48) C(147) TO C(148) 
CONTINUE C(47) TO C(52) C(147) TO C(152) 
CONTINUE C(48) TO C(49) C(148) TO C(149) 
CONTINUE C(48) TO C(53) C(148) TO C(153) 
CONTINUE C(49) TO C(50) C(149) TO C(150) 
CONTINUE C(50) TO C(51) C(150) TO C(151) 
CONTINUE C(51) TO C(52) C(151) TO C(152) 
CONTINUE C(52) TO C(56) C(152) TO C(156) 
CONTINUE C(53) TO C(54) C(153) TO C(154) 
CONTINUE C(53) TO C(55) C(153) TO C(155) 
CONTINUE C(56) TO C(57) C(156) TO C(157) 
CONTINUE C(56) TO C(58) C(156) TO C(158) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE N(5) TO N(105) 
CONTINUE N(6) TO N(106) 
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) 
CONTINUE C(49) TO C(149) 
CONTINUE C(50) TO C(150) 
CONTINUE C(51) TO C(151) 
CONTINUE C(52) TO C(152) 
CONTINUE C(53) TO C(153) 
CONTINUE C(54) TO C(154) 
CONTINUE C(55) TO C(155) 
CONTINUE C(56) TO C(156) 
CONTINUE C(57) TO C(157) 
CONTINUE C(58) TO C(158) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE N(5) TO C(43) N(105) TO C(43) 
CONTINUE C(46) TO IR(2) C(146) TO IR(2) 
CONTINUE N(5) TO C(44) N(105) TO C(144) 
CONTINUE N(5) TO C(46) N(105) TO C(146) 
CONTINUE N(6) TO C(45) N(106) TO C(145) 
CONTINUE N(6) TO C(46) N(106) TO C(146) 
CONTINUE N(6) TO C(47) N(106) TO C(147) 
CONTINUE C(44) TO C(45) C(144) TO C(145) 
CONTINUE C(47) TO C(48) C(147) TO C(148) 
CONTINUE C(47) TO C(52) C(147) TO C(152) 
CONTINUE C(48) TO C(49) C(148) TO C(149) 
CONTINUE C(48) TO C(53) C(148) TO C(153) 
CONTINUE C(49) TO C(50) C(149) TO C(150) 
CONTINUE C(50) TO C(51) C(150) TO C(151) 
CONTINUE C(51) TO C(52) C(151) TO C(152) 
CONTINUE C(52) TO C(56) C(152) TO C(156) 
CONTINUE C(53) TO C(54) C(153) TO C(154) 
CONTINUE C(53) TO C(55) C(153) TO C(155) 
CONTINUE C(56) TO C(57) C(156) TO C(157) 
CONTINUE C(56) TO C(58) C(156) TO C(158) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE N(5) TO N(105) 
CONTINUE N(6) TO N(106) 
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) 
CONTINUE C(49) TO C(149) 
CONTINUE C(50) TO C(150) 
CONTINUE C(51) TO C(151) 
CONTINUE C(52) TO C(152) 
CONTINUE C(53) TO C(153) 
CONTINUE C(54) TO C(154) 
CONTINUE C(55) TO C(155) 
CONTINUE C(56) TO C(156) 
CONTINUE C(57) TO C(157) 
CONTINUE C(58) TO C(158) 
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(83) TO C(79) C(183) TO C(79) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(83) TO F(1) C(183) TO F(101) 
CONTINUE C(83) TO F(2) C(183) TO F(102) 
CONTINUE C(83) TO F(3) C(183) TO F(103) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(1) TO C(83) TO C(79) F(101) TO C(183) TO C(79) 
CONTINUE F(2) TO C(83) TO C(79) F(102) TO C(183) TO C(79) 
CONTINUE F(2) TO C(83) TO F(1) F(102) TO C(183) TO F(101) 
CONTINUE F(3) TO C(83) TO C(79) F(103) TO C(183) TO C(79) 
CONTINUE F(3) TO C(83) TO F(1) F(103) TO C(183) TO F(101) 
CONTINUE F(3) TO C(83) TO F(2) F(103) TO C(183) TO F(102) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(83) TO C(79) C(183) TO C(79) 
CONTINUE C(83) TO F(1) C(183) TO F(101) 
CONTINUE C(83) TO F(2) C(183) TO F(102) 
CONTINUE C(83) TO F(3) C(183) TO F(103) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(83) TO C(183) 
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(83) TO C(79) C(183) TO C(79) 
CONTINUE C(83) TO F(1) C(183) TO F(101) 
CONTINUE C(83) TO F(2) C(183) TO F(102) 
CONTINUE C(83) TO F(3) C(183) TO F(103) 
U(IJ)'S 0.0, 0.00500  = 
CONTINUE C(83) TO C(183) 
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(100) TO C(97) C(200) TO C(97) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(100) TO F(16) C(200) TO F(116) 
CONTINUE C(100) TO F(17) C(200) TO F(117) 
CONTINUE C(100) TO F(18) C(200) TO F(118) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(16) TO C(100) TO C(97) F(116) TO C(200) TO C(97) 
CONTINUE F(17) TO C(100) TO C(97) F(117) TO C(200) TO C(97) 
CONTINUE F(17) TO C(100) TO F(16) F(117) TO C(200) TO F(116) 
CONTINUE F(18) TO C(100) TO C(97) F(118) TO C(200) TO C(97) 
CONTINUE F(18) TO C(100) TO F(16) F(118) TO C(200) TO F(116) 
CONTINUE F(18) TO C(100) TO F(17) F(118) TO C(200) TO F(117) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(100) TO C(97) C(200) TO C(97) 
CONTINUE C(100) TO F(16) C(200) TO F(116) 
CONTINUE C(100) TO F(17) C(200) TO F(117) 
CONTINUE C(100) TO F(18) C(200) TO F(118) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(100) TO C(200) 
CONTINUE F(16) TO F(116) 
CONTINUE F(17) TO F(117) 
CONTINUE F(18) TO F(118) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(100) TO C(97) C(200) TO C(97) 
CONTINUE C(100) TO F(16) C(200) TO F(116) 
CONTINUE C(100) TO F(17) C(200) TO F(117) 
CONTINUE C(100) TO F(18) C(200) TO F(118) 
U(IJ)'S 0.0, 0.0100  = 
CONTINUE C(100) TO C(200) 
CONTINUE F(16) TO F(116) 
CONTINUE F(17) TO F(117) 
CONTINUE F(18) TO F(118) 
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(107) TO C(103) C(207) TO C(103) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(107) TO F(19) C(207) TO F(119) 
CONTINUE C(107) TO F(20) C(207) TO F(120) 
CONTINUE C(107) TO F(21) C(207) TO F(121) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(19) TO C(107) TO C(103) F(119) TO C(207) TO C(103) 
CONTINUE F(20) TO C(107) TO C(103) F(120) TO C(207) TO C(103) 
CONTINUE F(20) TO C(107) TO F(19) F(120) TO C(207) TO F(119) 
CONTINUE F(21) TO C(107) TO C(103) F(121) TO C(207) TO C(103) 
CONTINUE F(21) TO C(107) TO F(19) F(121) TO C(207) TO F(119) 
CONTINUE F(21) TO C(107) TO F(20) F(121) TO C(207) TO F(120) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(107) TO C(103) C(207) TO C(103) 
CONTINUE C(107) TO F(19) C(207) TO F(119) 
CONTINUE C(107) TO F(20) C(207) TO F(120) 
CONTINUE C(107) TO F(21) C(207) TO F(121) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(107) TO C(207) 
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(107) TO C(103) C(207) TO C(103) 
CONTINUE C(107) TO F(19) C(207) TO F(119) 
CONTINUE C(107) TO F(20) C(207) TO F(120) 
CONTINUE C(107) TO F(21) C(207) TO F(121) 
U(IJ)'S 0.0, 0.0100  = 
CONTINUE C(107) TO C(207) 
CONTINUE F(19) TO F(119) 
CONTINUE F(20) TO F(120) 
CONTINUE F(21) TO F(121) 
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(116) TO C(113) C(216) TO C(113) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(116) TO F(28) C(216) TO F(128) 
CONTINUE C(116) TO F(29) C(216) TO F(129) 
CONTINUE C(116) TO F(30) C(216) TO F(130) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(28) TO C(116) TO C(113) F(128) TO C(216) TO C(113) 
CONTINUE F(29) TO C(116) TO C(113) F(129) TO C(216) TO C(113) 
CONTINUE F(29) TO C(116) TO F(28) F(129) TO C(216) TO F(128) 
CONTINUE F(30) TO C(116) TO C(113) F(130) TO C(216) TO C(113) 
CONTINUE F(30) TO C(116) TO F(28) F(130) TO C(216) TO F(128) 
CONTINUE F(30) TO C(116) TO F(29) F(130) TO C(216) TO F(129) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(116) TO C(113) C(216) TO C(113) 
CONTINUE C(116) TO F(28) C(216) TO F(128) 
CONTINUE C(116) TO F(29) C(216) TO F(129) 
CONTINUE C(116) TO F(30) C(216) TO F(130) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(116) TO C(216) 
CONTINUE F(28) TO F(128) 
CONTINUE F(29) TO F(129) 
CONTINUE F(30) TO F(130) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(116) TO C(113) C(216) TO C(113) 
CONTINUE C(116) TO F(28) C(216) TO F(128) 
CONTINUE C(116) TO F(29) C(216) TO F(129) 
CONTINUE C(116) TO F(30) C(216) TO F(130) 
U(IJ)'S 0.0, 0.00500  = 
CONTINUE C(116) TO C(216) 
CONTINUE F(28) TO F(128) 
CONTINUE F(29) TO F(129) 
CONTINUE F(30) TO F(130) 
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(131) TO C(127) C(231) TO C(127) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(131) TO F(37) C(231) TO F(137) 
CONTINUE C(131) TO F(38) C(231) TO F(138) 
CONTINUE C(131) TO F(39) C(231) TO F(139) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(37) TO C(131) TO C(127) F(137) TO C(231) TO C(127) 
CONTINUE F(38) TO C(131) TO C(127) F(138) TO C(231) TO C(127) 
CONTINUE F(38) TO C(131) TO F(37) F(138) TO C(231) TO F(137) 
CONTINUE F(39) TO C(131) TO C(127) F(139) TO C(231) TO C(127) 
CONTINUE F(39) TO C(131) TO F(37) F(139) TO C(231) TO F(137) 
CONTINUE F(39) TO C(131) TO F(38) F(139) TO C(231) TO F(138) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(131) TO C(127) C(231) TO C(127) 
CONTINUE C(131) TO F(37) C(231) TO F(137) 
CONTINUE C(131) TO F(38) C(231) TO F(138) 
CONTINUE C(131) TO F(39) C(231) TO F(139) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(131) TO C(231) 
CONTINUE F(37) TO F(137) 
CONTINUE F(38) TO F(138) 
CONTINUE F(39) TO F(139) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(131) TO C(127) C(231) TO C(127) 
CONTINUE C(131) TO F(37) C(231) TO F(137) 
CONTINUE C(131) TO F(38) C(231) TO F(138) 
CONTINUE C(131) TO F(39) C(231) TO F(139) 
U(IJ)'S 0.0, 0.0100  = 
CONTINUE C(131) TO C(231) 
CONTINUE F(37) TO F(137) 
CONTINUE F(38) TO F(138) 
CONTINUE F(39) TO F(139) 
REM   ASSEMBLY6   END (DO NOT REMOVE THIS LINE) 
;