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_4088287
_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         'C42 H53 Ir N5 O, C32 H12 B F24'
_chemical_formula_sum            'C74 H65 B F24 Ir N5 O'
_chemical_formula_weight         1699.35
_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                 116.033(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0819(10)
_cell_length_b                   21.6012(12)
_cell_length_c                   19.6684(11)
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    123
_cell_measurement_theta_max      68
_cell_measurement_theta_min      3
_cell_volume                     7284.6(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69396
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.389
_diffrn_reflns_theta_min         2.500
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.517
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3399.999
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.24
_refine_ls_abs_structure_details 'Flack (1983), 11581 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.008(4)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2276
_refine_ls_number_reflns         22057
_refine_ls_number_restraints     1155
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.0297899
_refine_ls_shift/su_mean         0.0006208
_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: 
 0.209 0.150 0.632E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0444
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0387
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              25
_reflns_limit_k_min              -26
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                22427
_reflns_number_total             25079
_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   0.0341
_oxford_refine_ls_scale          0.05399(3)
_oxford_reflns_number_all        24963
_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_H-M      'P 21'
_cod_original_formula_sum        'C74 H65 B1 F24 Ir1 N5 O1'
_cod_database_code               4088287
_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) H   ( 312,X'S) H   ( 313,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) H   ( 423,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) H   ( 583,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) H   ( 593,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) H   ( 612,X'S) H   ( 613,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) H   ( 623,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) 
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) H   ( 702,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   ( 164,X'S) H   (1641,X'S) H   (1642,X'S) 
RIDE C   ( 165,X'S) H   (1651,X'S) 
RIDE C   ( 166,X'S) H   (1661,X'S) H   (1662,X'S) 
RIDE C   ( 167,X'S) H   (1671,X'S) 
RIDE C   ( 168,X'S) H   (1681,X'S) H   (1682,X'S) 
RIDE C   ( 169,X'S) H   (1691,X'S) 
RIDE C   ( 170,X'S) H   (1701,X'S) H   (1702,X'S) 
RIDE C   ( 171,X'S) H   (1711,X'S) H   (1712,X'S) 
RIDE C   ( 172,X'S) H   (1721,X'S) H   (1722,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) H   ( 733,X'S) 
RIDE C   (  75,X'S) H   ( 751,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) H   ( 842,X'S) H   ( 843,X'S) 
RIDE C   ( 173,X'S) H   (1731,X'S) H   (1732,X'S) H   (1733,X'S) 
RIDE C   ( 175,X'S) H   (1751,X'S) 
RIDE C   ( 176,X'S) H   (1761,X'S) 
RIDE C   ( 177,X'S) H   (1771,X'S) 
RIDE C   ( 180,X'S) H   (1801,X'S) 
RIDE C   ( 181,X'S) H   (1811,X'S) 
RIDE C   ( 182,X'S) H   (1821,X'S) 
RIDE C   ( 184,X'S) H   (1841,X'S) H   (1842,X'S) H   (1843,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) 
RIDE C   ( 142,X'S) H   (1421,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 146,X'S) H   (1461,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) 
REM   ASSEMBLY1   START (DO NOT REMOVE THIS LINE) 
REM   EXTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(63) TO C(43) C(163) TO C(43) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(63) TO C(64) C(163) TO C(164) 
CONTINUE C(63) TO C(70) C(163) TO C(170) 
CONTINUE C(63) TO C(71) C(163) TO C(171) 
CONTINUE C(64) TO C(65) C(164) TO C(165) 
CONTINUE C(65) TO C(66) C(165) TO C(166) 
CONTINUE C(65) TO C(72) C(165) TO C(172) 
CONTINUE C(66) TO C(67) C(166) TO C(167) 
CONTINUE C(67) TO C(68) C(167) TO C(168) 
CONTINUE C(67) TO C(71) C(167) TO C(171) 
CONTINUE C(68) TO C(69) C(168) TO C(169) 
CONTINUE C(69) TO C(70) C(169) TO C(170) 
CONTINUE C(69) TO C(72) C(169) TO C(172) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(64) TO C(63) TO C(43) C(164) TO C(163) TO C(43) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(70) TO C(63) TO C(43) C(170) TO C(163) TO C(43) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(70) TO C(63) TO C(64) C(170) TO C(163) TO C(164) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(71) TO C(63) TO C(43) C(171) TO C(163) TO C(43) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(71) TO C(63) TO C(64) C(171) TO C(163) TO C(164) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(71) TO C(63) TO C(70) C(171) TO C(163) TO C(170) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(65) TO C(64) TO C(63) C(165) TO C(164) TO C(163) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(66) TO C(65) TO C(64) C(166) TO C(165) TO C(164) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(72) TO C(65) TO C(64) C(172) TO C(165) TO C(164) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(72) TO C(65) TO C(66) C(172) TO C(165) TO C(166) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(67) TO C(66) TO C(65) C(167) TO C(166) TO C(165) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(68) TO C(67) TO C(66) C(168) TO C(167) TO C(166) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(71) TO C(67) TO C(66) C(171) TO C(167) TO C(166) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(71) TO C(67) TO C(68) C(171) TO C(167) TO C(168) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(69) TO C(68) TO C(67) C(169) TO C(168) TO C(167) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(70) TO C(69) TO C(68) C(170) TO C(169) TO C(168) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(72) TO C(69) TO C(68) C(172) TO C(169) TO C(168) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(72) TO C(69) TO C(70) C(172) TO C(169) TO C(170) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(69) TO C(70) TO C(63) C(169) TO C(170) TO C(163) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(63) TO C(71) TO C(67) C(163) TO C(171) TO C(167) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(69) TO C(72) TO C(65) C(169) TO C(172) TO C(165) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(63) TO C(43) C(163) TO C(43) 
CONTINUE C(63) TO C(64) C(163) TO C(164) 
CONTINUE C(63) TO C(70) C(163) TO C(170) 
CONTINUE C(63) TO C(71) C(163) TO C(171) 
CONTINUE C(64) TO C(65) C(164) TO C(165) 
CONTINUE C(65) TO C(66) C(165) TO C(166) 
CONTINUE C(65) TO C(72) C(165) TO C(172) 
CONTINUE C(66) TO C(67) C(166) TO C(167) 
CONTINUE C(67) TO C(68) C(167) TO C(168) 
CONTINUE C(67) TO C(71) C(167) TO C(171) 
CONTINUE C(68) TO C(69) C(168) TO C(169) 
CONTINUE C(69) TO C(70) C(169) TO C(170) 
CONTINUE C(69) TO C(72) C(169) TO C(172) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(63) TO C(163) 
CONTINUE C(64) TO C(164) 
CONTINUE C(65) TO C(165) 
CONTINUE C(66) TO C(166) 
CONTINUE C(67) TO C(167) 
CONTINUE C(68) TO C(168) 
CONTINUE C(69) TO C(169) 
CONTINUE C(70) TO C(170) 
CONTINUE C(71) TO C(171) 
CONTINUE C(72) TO C(172) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(63) TO C(43) C(163) TO C(43) 
CONTINUE C(63) TO C(64) C(163) TO C(164) 
CONTINUE C(63) TO C(70) C(163) TO C(170) 
CONTINUE C(63) TO C(71) C(163) TO C(171) 
CONTINUE C(64) TO C(65) C(164) TO C(165) 
CONTINUE C(65) TO C(66) C(165) TO C(166) 
CONTINUE C(65) TO C(72) C(165) TO C(172) 
CONTINUE C(66) TO C(67) C(166) TO C(167) 
CONTINUE C(67) TO C(68) C(167) TO C(168) 
CONTINUE C(67) TO C(71) C(167) TO C(171) 
CONTINUE C(68) TO C(69) C(168) TO C(169) 
CONTINUE C(69) TO C(70) C(169) TO C(170) 
CONTINUE C(69) TO C(72) C(169) TO C(172) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(63) TO C(163) 
CONTINUE C(64) TO C(164) 
CONTINUE C(65) TO C(165) 
CONTINUE C(66) TO C(166) 
CONTINUE C(67) TO C(167) 
CONTINUE C(68) TO C(168) 
CONTINUE C(69) TO C(169) 
CONTINUE C(70) TO C(170) 
CONTINUE C(71) TO C(171) 
CONTINUE C(72) TO C(172) 
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 N(9) TO IR(2) N(109) TO IR(2) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(10) TO IR(2) N(110) TO IR(2) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(9) TO C(74) N(109) TO C(174) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(9) TO C(78) N(109) TO C(178) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(10) TO C(79) N(110) TO C(179) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE N(10) TO C(83) N(110) TO C(183) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(73) TO C(74) C(173) TO C(174) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(74) TO C(75) C(174) TO C(175) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(75) TO C(76) C(175) TO C(176) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(76) TO C(77) C(176) TO C(177) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(77) TO C(78) C(177) TO C(178) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(78) TO C(79) C(178) TO C(179) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(79) TO C(80) C(179) TO C(180) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(80) TO C(81) C(180) TO C(181) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(81) TO C(82) C(181) TO C(182) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(82) TO C(83) C(182) TO C(183) 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(83) TO C(84) C(183) TO C(184) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(74) TO N(9) TO IR(2) C(174) TO N(109) TO IR(2) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(78) TO N(9) TO IR(2) C(178) TO N(109) TO IR(2) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(78) TO N(9) TO C(74) C(178) TO N(109) TO C(174) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(79) TO N(10) TO IR(2) C(179) TO N(110) TO IR(2) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(83) TO N(10) TO IR(2) C(183) TO N(110) TO IR(2) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(83) TO N(10) TO C(79) C(183) TO N(110) TO C(179) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(9) TO C(74) TO C(73) N(109) TO C(174) TO C(173) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(75) TO C(74) TO C(73) C(175) TO C(174) TO C(173) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(75) TO C(74) TO N(9) C(175) TO C(174) TO N(109) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(76) TO C(75) TO C(74) C(176) TO C(175) TO C(174) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(77) TO C(76) TO C(75) C(177) TO C(176) TO C(175) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(78) TO C(77) TO C(76) C(178) TO C(177) TO C(176) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(9) TO C(78) TO C(77) N(109) TO C(178) TO C(177) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(79) TO C(78) TO C(77) C(179) TO C(178) TO C(177) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(79) TO C(78) TO N(9) C(179) TO C(178) TO N(109) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(10) TO C(79) TO C(78) N(110) TO C(179) TO C(178) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(80) TO C(79) TO C(78) C(180) TO C(179) TO C(178) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(80) TO C(79) TO N(10) C(180) TO C(179) TO N(110) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(81) TO C(80) TO C(79) C(181) TO C(180) TO C(179) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(82) TO C(81) TO C(80) C(182) TO C(181) TO C(180) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(83) TO C(82) TO C(81) C(183) TO C(182) TO C(181) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE N(10) TO C(83) TO C(82) N(110) TO C(183) TO C(182) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(84) TO C(83) TO C(82) C(184) TO C(183) TO C(182) 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE C(84) TO C(83) TO N(10) C(184) TO C(183) TO N(110) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE N(9) TO IR(2) N(109) TO IR(2) 
CONTINUE N(10) TO IR(2) N(110) TO IR(2) 
CONTINUE N(9) TO C(74) N(109) TO C(174) 
CONTINUE N(9) TO C(78) N(109) TO C(178) 
CONTINUE N(10) TO C(79) N(110) TO C(179) 
CONTINUE N(10) TO C(83) N(110) TO C(183) 
CONTINUE C(73) TO C(74) C(173) TO C(174) 
CONTINUE C(74) TO C(75) C(174) TO C(175) 
CONTINUE C(75) TO C(76) C(175) TO C(176) 
CONTINUE C(76) TO C(77) C(176) TO C(177) 
CONTINUE C(77) TO C(78) C(177) TO C(178) 
CONTINUE C(78) TO C(79) C(178) TO C(179) 
CONTINUE C(79) TO C(80) C(179) TO C(180) 
CONTINUE C(80) TO C(81) C(180) TO C(181) 
CONTINUE C(81) TO C(82) C(181) TO C(182) 
CONTINUE C(82) TO C(83) C(182) TO C(183) 
CONTINUE C(83) TO C(84) C(183) TO C(184) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE N(9) TO N(109) 
CONTINUE N(10) TO N(110) 
CONTINUE C(73) TO C(173) 
CONTINUE C(74) TO C(174) 
CONTINUE C(75) TO C(175) 
CONTINUE C(76) TO C(176) 
CONTINUE C(77) TO C(177) 
CONTINUE C(78) TO C(178) 
CONTINUE C(79) TO C(179) 
CONTINUE C(80) TO C(180) 
CONTINUE C(81) TO C(181) 
CONTINUE C(82) TO C(182) 
CONTINUE C(83) TO C(183) 
CONTINUE C(84) TO C(184) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE N(9) TO IR(2) N(109) TO IR(2) 
CONTINUE N(10) TO IR(2) N(110) TO IR(2) 
CONTINUE N(9) TO C(74) N(109) TO C(174) 
CONTINUE N(9) TO C(78) N(109) TO C(178) 
CONTINUE N(10) TO C(79) N(110) TO C(179) 
CONTINUE N(10) TO C(83) N(110) TO C(183) 
CONTINUE C(73) TO C(74) C(173) TO C(174) 
CONTINUE C(74) TO C(75) C(174) TO C(175) 
CONTINUE C(75) TO C(76) C(175) TO C(176) 
CONTINUE C(76) TO C(77) C(176) TO C(177) 
CONTINUE C(77) TO C(78) C(177) TO C(178) 
CONTINUE C(78) TO C(79) C(178) TO C(179) 
CONTINUE C(79) TO C(80) C(179) TO C(180) 
CONTINUE C(80) TO C(81) C(180) TO C(181) 
CONTINUE C(81) TO C(82) C(181) TO C(182) 
CONTINUE C(82) TO C(83) C(182) TO C(183) 
CONTINUE C(83) TO C(84) C(183) TO C(184) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE N(9) TO N(109) 
CONTINUE N(10) TO N(110) 
CONTINUE C(73) TO C(173) 
CONTINUE C(74) TO C(174) 
CONTINUE C(75) TO C(175) 
CONTINUE C(76) TO C(176) 
CONTINUE C(77) TO C(177) 
CONTINUE C(78) TO C(178) 
CONTINUE C(79) TO C(179) 
CONTINUE C(80) TO C(180) 
CONTINUE C(81) TO C(181) 
CONTINUE C(82) TO C(182) 
CONTINUE C(83) TO C(183) 
CONTINUE C(84) TO C(184) 
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(1) C(191) TO F(101) 
CONTINUE C(91) TO F(2) C(191) TO F(102) 
CONTINUE C(91) TO F(3) C(191) TO F(103) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(1) TO C(91) TO C(87) F(101) TO C(191) TO C(87) 
CONTINUE F(2) TO C(91) TO C(87) F(102) TO C(191) TO C(87) 
CONTINUE F(2) TO C(91) TO F(1) F(102) TO C(191) TO F(101) 
CONTINUE F(3) TO C(91) TO C(87) F(103) TO C(191) TO C(87) 
CONTINUE F(3) TO C(91) TO F(1) F(103) TO C(191) TO F(101) 
CONTINUE F(3) TO C(91) TO F(2) F(103) TO C(191) TO F(102) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(91) TO C(87) C(191) TO C(87) 
CONTINUE C(91) TO F(1) C(191) TO F(101) 
CONTINUE C(91) TO F(2) C(191) TO F(102) 
CONTINUE C(91) TO F(3) C(191) TO F(103) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(91) TO C(191) 
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(91) TO C(87) C(191) TO C(87) 
CONTINUE C(91) TO F(1) C(191) TO F(101) 
CONTINUE C(91) TO F(2) C(191) TO F(102) 
CONTINUE C(91) TO F(3) C(191) TO F(103) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(91) TO C(191) 
CONTINUE F(1) TO F(101) 
CONTINUE F(2) TO F(102) 
CONTINUE F(3) TO F(103) 
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(139) TO C(135) C(239) TO C(135) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(139) TO F(37) C(239) TO F(137) 
CONTINUE C(139) TO F(38) C(239) TO F(138) 
CONTINUE C(139) TO F(39) C(239) TO F(139) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(37) TO C(139) TO C(135) F(137) TO C(239) TO C(135) 
CONTINUE F(38) TO C(139) TO C(135) F(138) TO C(239) TO C(135) 
CONTINUE F(38) TO C(139) TO F(37) F(138) TO C(239) TO F(137) 
CONTINUE F(39) TO C(139) TO C(135) F(139) TO C(239) TO C(135) 
CONTINUE F(39) TO C(139) TO F(37) F(139) TO C(239) TO F(137) 
CONTINUE F(39) TO C(139) TO F(38) F(139) TO C(239) TO F(138) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(139) TO C(135) C(239) TO C(135) 
CONTINUE C(139) TO F(37) C(239) TO F(137) 
CONTINUE C(139) TO F(38) C(239) TO F(138) 
CONTINUE C(139) TO F(39) C(239) TO F(139) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(139) TO C(239) 
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(139) TO C(135) C(239) TO C(135) 
CONTINUE C(139) TO F(37) C(239) TO F(137) 
CONTINUE C(139) TO F(38) C(239) TO F(138) 
CONTINUE C(139) TO F(39) C(239) TO F(139) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(139) TO C(239) 
CONTINUE F(37) TO F(137) 
CONTINUE F(38) TO F(138) 
CONTINUE F(39) TO F(139) 
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(140) TO C(137) C(240) TO C(137) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(140) TO F(40) C(240) TO F(140) 
CONTINUE C(140) TO F(41) C(240) TO F(141) 
CONTINUE C(140) TO F(42) C(240) TO F(142) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(40) TO C(140) TO C(137) F(140) TO C(240) TO C(137) 
CONTINUE F(41) TO C(140) TO C(137) F(141) TO C(240) TO C(137) 
CONTINUE F(41) TO C(140) TO F(40) F(141) TO C(240) TO F(140) 
CONTINUE F(42) TO C(140) TO C(137) F(142) TO C(240) TO C(137) 
CONTINUE F(42) TO C(140) TO F(40) F(142) TO C(240) TO F(140) 
CONTINUE F(42) TO C(140) TO F(41) F(142) TO C(240) TO F(141) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(140) TO C(137) C(240) TO C(137) 
CONTINUE C(140) TO F(40) C(240) TO F(140) 
CONTINUE C(140) TO F(41) C(240) TO F(141) 
CONTINUE C(140) TO F(42) C(240) TO F(142) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(140) TO C(240) 
CONTINUE F(40) TO F(140) 
CONTINUE F(41) TO F(141) 
CONTINUE F(42) TO F(142) 
REM   SIMILARITY RESTRAINTS 
U(IJ)'S 0.0, 0.0200  = 
CONTINUE C(140) TO C(137) C(240) TO C(137) 
CONTINUE C(140) TO F(40) C(240) TO F(140) 
CONTINUE C(140) TO F(41) C(240) TO F(141) 
CONTINUE C(140) TO F(42) C(240) TO F(142) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(140) TO C(240) 
CONTINUE F(40) TO F(140) 
CONTINUE F(41) TO F(141) 
CONTINUE F(42) TO F(142) 
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(148) TO C(145) C(248) TO C(145) 
REM   INTERNAL BONDS 
DISTANCES  0.0 , 0.01  = MEAN 
CONTINUE C(148) TO F(46) C(248) TO F(146) 
CONTINUE C(148) TO F(47) C(248) TO F(147) 
CONTINUE C(148) TO F(48) C(248) TO F(148) 
REM   ANGLES RESTRAINTS 
ANGLES  0.0 , 0.10  = MEAN 
CONTINUE F(46) TO C(148) TO C(145) F(146) TO C(248) TO C(145) 
CONTINUE F(47) TO C(148) TO C(145) F(147) TO C(248) TO C(145) 
CONTINUE F(47) TO C(148) TO F(46) F(147) TO C(248) TO F(146) 
CONTINUE F(48) TO C(148) TO C(145) F(148) TO C(248) TO C(145) 
CONTINUE F(48) TO C(148) TO F(46) F(148) TO C(248) TO F(146) 
CONTINUE F(48) TO C(148) TO F(47) F(148) TO C(248) TO F(147) 
REM   VIBRATIONAL RESTRAINTS 
VIBRATIONS 0.0, 0.0100  = 
CONTINUE C(148) TO C(145) C(248) TO C(145) 
CONTINUE C(148) TO F(46) C(248) TO F(146) 
CONTINUE C(148) TO F(47) C(248) TO F(147) 
CONTINUE C(148) TO F(48) C(248) TO F(148) 
VIBRATIONS 0.0, 0.00100  = 
CONTINUE C(148) TO C(248) 
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(148) TO C(145) C(248) TO C(145) 
CONTINUE C(148) TO F(46) C(248) TO F(146) 
CONTINUE C(148) TO F(47) C(248) TO F(147) 
CONTINUE C(148) TO F(48) C(248) TO F(148) 
U(IJ)'S 0.0, 0.00200  = 
CONTINUE C(148) TO C(248) 
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) 
;