Remarkable effect of iridium cyclometalation on the nonlinear absorption properties of a quadrupolar imine ligand.
Massue, Julien; Olesiak-Banska, Joanna; Jeanneau, Erwann; Aronica, Christophe; Matczyszyn, Katarzyna; Samoc, Marek; Monnereau, Cyrille; Andraud, Chantal; Inorganic chemistry 52 (2013) 10705–10707; doi:10.1021/ic4012313

data_4338359
_publ_section_title
;
 Remarkable effect of iridium cyclometalation on the nonlinear absorption
 properties of a quadrupolar imine ligand.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10705
_journal_page_last               10707
_journal_paper_doi               10.1021/ic4012313
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C72 H110 Cl2 Ir2 N4'
_chemical_formula_sum            'C72 H110 Cl2 Ir2 N4'
_chemical_formula_weight         1487.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 98.303(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3241(9)
_cell_length_b                   17.4300(10)
_cell_length_c                   26.864(2)
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.4401
_cell_measurement_theta_min      3.3666
_cell_volume                     7100.1(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_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    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39249
_diffrn_reflns_theta_full        26.465
_diffrn_reflns_theta_max         29.503
_diffrn_reflns_theta_min         3.373
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       purple
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.088
_refine_diff_density_max         5.79
_refine_diff_density_min         -5.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         16947
_refine_ls_number_restraints     902
_refine_ls_R_factor_all          0.1692
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.0006681
_refine_ls_shift/su_mean         0.0000097
_refine_ls_structure_factor_coef Fsqd
_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: 
 0.336E+05 0.475E+05 0.247E+05 0.852E+04 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1694
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1694
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                7792
_reflns_number_total             16975
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.42
_oxford_diffrn_Wilson_scale      3.54
_oxford_refine_ls_r_factor_ref   0.1692
_oxford_refine_ls_scale          5.90(8)
_oxford_reflns_number_all        16947
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            ic4012313_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4338359
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) H   ( 152,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) H   ( 162,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) H   ( 172,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) H   ( 182,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) H   ( 203,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   ( 241,X'S) H   ( 242,X'S) 
RIDE C   (  25,X'S) H   ( 251,X'S) H   ( 252,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) H   ( 262,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,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   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) H   ( 383,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) H   ( 393,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) H   ( 403,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) H   ( 532,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  56,X'S) H   ( 561,X'S) H   ( 562,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) H   ( 572,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) H   ( 592,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) H   ( 603,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) H   ( 612,X'S) 
RIDE C   (  62,X'S) H   ( 621,X'S) H   ( 622,X'S) 
RIDE C   (  63,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 652,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) H   ( 683,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) 
RIDE C   (  70,X'S) H   ( 701,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,X'S) H   ( 763,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) H   ( 773,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) H   ( 782,X'S) H   ( 783,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) H   ( 792,X'S) H   ( 793,X'S) 
RIDE C   (  80,X'S) H   ( 801,X'S) H   ( 802,X'S) H   ( 803,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) 
DISTANCE 1.550000 , 0.010000 = C(13) TO C(14) 
DISTANCE 1.550000 , 0.010000 = C(14) TO C(15) 
DISTANCE 1.550000 , 0.010000 = C(15) TO C(16) 
DISTANCE 1.550000 , 0.010000 = C(16) TO C(17) 
DISTANCE 1.550000 , 0.010000 = C(17) TO C(18) 
DISTANCE 1.550000 , 0.010000 = C(18) TO C(19) 
DISTANCE 1.550000 , 0.010000 = C(19) TO C(20) 
DISTANCE 1.550000 , 0.010000 = C(21) TO C(22) 
DISTANCE 1.550000 , 0.010000 = C(22) TO C(23) 
DISTANCE 1.550000 , 0.010000 = C(23) TO C(24) 
DISTANCE 1.550000 , 0.010000 = C(24) TO C(25) 
DISTANCE 1.550000 , 0.010000 = C(25) TO C(26) 
DISTANCE 1.550000 , 0.010000 = C(26) TO C(27) 
DISTANCE 1.550000 , 0.010000 = C(27) TO C(28) 
DISTANCE 1.550000 , 0.010000 = C(53) TO C(54) 
DISTANCE 1.550000 , 0.010000 = C(54) TO C(55) 
DISTANCE 1.550000 , 0.010000 = C(55) TO C(56) 
DISTANCE 1.550000 , 0.010000 = C(56) TO C(57) 
DISTANCE 1.550000 , 0.010000 = C(57) TO C(58) 
DISTANCE 1.550000 , 0.010000 = C(58) TO C(59) 
DISTANCE 1.550000 , 0.010000 = C(59) TO C(60) 
DISTANCE 1.550000 , 0.010000 = C(61) TO C(62) 
DISTANCE 1.550000 , 0.010000 = C(62) TO C(63) 
DISTANCE 1.550000 , 0.010000 = C(63) TO C(64) 
DISTANCE 1.550000 , 0.010000 = C(64) TO C(65) 
DISTANCE 1.550000 , 0.010000 = C(65) TO C(66) 
DISTANCE 1.550000 , 0.010000 = C(66) TO C(67) 
DISTANCE 1.550000 , 0.010000 = C(67) TO C(68) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00100 = IR(1) TO CL(2) 
VIBR .0, 0.00100 = IR(1) TO N(3) 
VIBR .0, 0.00100 = IR(1) TO C(6) 
VIBR .0, 0.00100 = IR(1) TO C(31) 
VIBR .0, 0.00100 = IR(1) TO C(32) 
VIBR .0, 0.00100 = IR(1) TO C(33) 
VIBR .0, 0.00100 = IR(1) TO C(34) 
VIBR .0, 0.00100 = IR(1) TO C(35) 
VIBR .0, 0.00200 = N(3) TO CL(2) 
VIBR .0, 0.00200 = C(6) TO CL(2) 
VIBR .0, 0.00200 = C(6) TO N(3) 
VIBR .0, 0.00200 = C(31) TO CL(2) 
VIBR .0, 0.00200 = C(31) TO N(3) 
VIBR .0, 0.00200 = C(31) TO C(6) 
VIBR .0, 0.00200 = C(32) TO CL(2) 
VIBR .0, 0.00200 = C(32) TO N(3) 
VIBR .0, 0.00200 = C(32) TO C(6) 
VIBR .0, 0.00200 = C(32) TO C(31) 
VIBR .0, 0.00200 = C(33) TO CL(2) 
VIBR .0, 0.00200 = C(33) TO N(3) 
VIBR .0, 0.00200 = C(33) TO C(6) 
VIBR .0, 0.00200 = C(33) TO C(31) 
VIBR .0, 0.00200 = C(33) TO C(32) 
VIBR .0, 0.00200 = C(34) TO CL(2) 
VIBR .0, 0.00200 = C(34) TO N(3) 
VIBR .0, 0.00200 = C(34) TO C(6) 
VIBR .0, 0.00200 = C(34) TO C(31) 
VIBR .0, 0.00200 = C(34) TO C(32) 
VIBR .0, 0.00200 = C(34) TO C(33) 
VIBR .0, 0.00200 = C(35) TO CL(2) 
VIBR .0, 0.00200 = C(35) TO N(3) 
VIBR .0, 0.00200 = C(35) TO C(6) 
VIBR .0, 0.00200 = C(35) TO C(31) 
VIBR .0, 0.00200 = C(35) TO C(32) 
VIBR .0, 0.00200 = C(35) TO C(33) 
VIBR .0, 0.00200 = C(35) TO C(34) 
VIBR .0, 0.00100 = N(3) TO C(4) 
VIBR .0, 0.00100 = N(3) TO C(8) 
VIBR .0, 0.00200 = C(4) TO IR(1) 
VIBR .0, 0.00200 = C(8) TO IR(1) 
VIBR .0, 0.00200 = C(8) TO C(4) 
VIBR .0, 0.00100 = C(4) TO C(5) 
VIBR .0, 0.00200 = C(5) TO N(3) 
VIBR .0, 0.00100 = C(5) TO C(7,-1,1,1,1,1) 
VIBR .0, 0.00100 = C(5) TO C(6) 
VIBR .0, 0.00200 = C(7,-1,1,1,1,1) TO C(4) 
VIBR .0, 0.00200 = C(6) TO C(4) 
VIBR .0, 0.00200 = C(6) TO C(7,-1,1,1,1,1) 
VIBR .0, 0.00100 = C(6) TO C(7) 
VIBR .0, 0.00200 = IR(1) TO C(5) 
VIBR .0, 0.00200 = C(7) TO C(5) 
VIBR .0, 0.00200 = C(7) TO IR(1) 
VIBR .0, 0.00200 = C(6) TO C(5,-1,1,1,1,1) 
VIBR .0, 0.00100 = C(8) TO C(9) 
VIBR .0, 0.00100 = C(8) TO C(30) 
VIBR .0, 0.00200 = C(9) TO N(3) 
VIBR .0, 0.00200 = C(30) TO N(3) 
VIBR .0, 0.00200 = C(30) TO C(9) 
VIBR .0, 0.00100 = C(9) TO C(10) 
VIBR .0, 0.00200 = C(10) TO C(8) 
VIBR .0, 0.00100 = C(10) TO C(11) 
VIBR .0, 0.00200 = C(11) TO C(9) 
VIBR .0, 0.00100 = C(11) TO N(12) 
VIBR .0, 0.00100 = C(11) TO C(29) 
VIBR .0, 0.00200 = N(12) TO C(10) 
VIBR .0, 0.00200 = C(29) TO C(10) 
VIBR .0, 0.00200 = C(29) TO N(12) 
VIBR .0, 0.00100 = N(12) TO C(13) 
VIBR .0, 0.00100 = N(12) TO C(21) 
VIBR .0, 0.00200 = C(13) TO C(11) 
VIBR .0, 0.00200 = C(21) TO C(11) 
VIBR .0, 0.00200 = C(21) TO C(13) 
VIBR .0, 0.00100 = C(13) TO C(14) 
VIBR .0, 0.00200 = C(14) TO N(12) 
VIBR .0, 0.00100 = C(14) TO C(15) 
VIBR .0, 0.00200 = C(15) TO C(13) 
VIBR .0, 0.00100 = C(15) TO C(16) 
VIBR .0, 0.00200 = C(16) TO C(14) 
VIBR .0, 0.00100 = C(16) TO C(17) 
VIBR .0, 0.00200 = C(17) TO C(15) 
VIBR .0, 0.00100 = C(17) TO C(18) 
VIBR .0, 0.00200 = C(18) TO C(16) 
VIBR .0, 0.00100 = C(18) TO C(19) 
VIBR .0, 0.00200 = C(19) TO C(17) 
VIBR .0, 0.00100 = C(19) TO C(20) 
VIBR .0, 0.00200 = C(20) TO C(18) 
VIBR .0, 0.00100 = C(21) TO C(22) 
VIBR .0, 0.00200 = C(22) TO N(12) 
VIBR .0, 0.00100 = C(22) TO C(23) 
VIBR .0, 0.00200 = C(23) TO C(21) 
VIBR .0, 0.00100 = C(23) TO C(24) 
VIBR .0, 0.00200 = C(24) TO C(22) 
VIBR .0, 0.00100 = C(24) TO C(25) 
VIBR .0, 0.00200 = C(25) TO C(23) 
VIBR .0, 0.00100 = C(25) TO C(26) 
VIBR .0, 0.00200 = C(26) TO C(24) 
VIBR .0, 0.00100 = C(26) TO C(27) 
VIBR .0, 0.00200 = C(27) TO C(25) 
VIBR .0, 0.00100 = C(27) TO C(28) 
VIBR .0, 0.00200 = C(28) TO C(26) 
VIBR .0, 0.00100 = C(29) TO C(30) 
VIBR .0, 0.00200 = C(30) TO C(11) 
VIBR .0, 0.00200 = C(8) TO C(29) 
VIBR .0, 0.00100 = C(31) TO C(32) 
VIBR .0, 0.00100 = C(31) TO C(35) 
VIBR .0, 0.00100 = C(31) TO C(40) 
VIBR .0, 0.00200 = C(32) TO IR(1) 
VIBR .0, 0.00200 = C(35) TO IR(1) 
VIBR .0, 0.00200 = C(35) TO C(32) 
VIBR .0, 0.00200 = C(40) TO IR(1) 
VIBR .0, 0.00200 = C(40) TO C(32) 
VIBR .0, 0.00200 = C(40) TO C(35) 
VIBR .0, 0.00100 = C(32) TO C(33) 
VIBR .0, 0.00100 = C(32) TO C(39) 
VIBR .0, 0.00200 = C(31) TO IR(1) 
VIBR .0, 0.00200 = C(33) TO IR(1) 
VIBR .0, 0.00200 = C(33) TO C(31) 
VIBR .0, 0.00200 = C(39) TO IR(1) 
VIBR .0, 0.00200 = C(39) TO C(31) 
VIBR .0, 0.00200 = C(39) TO C(33) 
VIBR .0, 0.00100 = C(33) TO C(34) 
VIBR .0, 0.00100 = C(33) TO C(38) 
VIBR .0, 0.00200 = C(32) TO IR(1) 
VIBR .0, 0.00200 = C(34) TO IR(1) 
VIBR .0, 0.00200 = C(34) TO C(32) 
VIBR .0, 0.00200 = C(38) TO IR(1) 
VIBR .0, 0.00200 = C(38) TO C(32) 
VIBR .0, 0.00200 = C(38) TO C(34) 
VIBR .0, 0.00100 = C(34) TO C(35) 
VIBR .0, 0.00100 = C(34) TO C(37) 
VIBR .0, 0.00200 = C(33) TO IR(1) 
VIBR .0, 0.00200 = C(35) TO IR(1) 
VIBR .0, 0.00200 = C(35) TO C(33) 
VIBR .0, 0.00200 = C(37) TO IR(1) 
VIBR .0, 0.00200 = C(37) TO C(33) 
VIBR .0, 0.00200 = C(37) TO C(35) 
VIBR .0, 0.00100 = C(35) TO C(36) 
VIBR .0, 0.00200 = C(31) TO IR(1) 
VIBR .0, 0.00200 = C(34) TO IR(1) 
VIBR .0, 0.00200 = C(34) TO C(31) 
VIBR .0, 0.00200 = C(36) TO IR(1) 
VIBR .0, 0.00200 = C(36) TO C(31) 
VIBR .0, 0.00200 = C(36) TO C(34) 
VIBR .0, 0.00100 = IR(41) TO CL(42) 
VIBR .0, 0.00100 = IR(41) TO N(43) 
VIBR .0, 0.00100 = IR(41) TO C(46) 
VIBR .0, 0.00100 = IR(41) TO C(71) 
VIBR .0, 0.00100 = IR(41) TO C(72) 
VIBR .0, 0.00100 = IR(41) TO C(73) 
VIBR .0, 0.00100 = IR(41) TO C(74) 
VIBR .0, 0.00100 = IR(41) TO C(75) 
VIBR .0, 0.00200 = N(43) TO CL(42) 
VIBR .0, 0.00200 = C(46) TO CL(42) 
VIBR .0, 0.00200 = C(46) TO N(43) 
VIBR .0, 0.00200 = C(71) TO CL(42) 
VIBR .0, 0.00200 = C(71) TO N(43) 
VIBR .0, 0.00200 = C(71) TO C(46) 
VIBR .0, 0.00200 = C(72) TO CL(42) 
VIBR .0, 0.00200 = C(72) TO N(43) 
VIBR .0, 0.00200 = C(72) TO C(46) 
VIBR .0, 0.00200 = C(72) TO C(71) 
VIBR .0, 0.00200 = C(73) TO CL(42) 
VIBR .0, 0.00200 = C(73) TO N(43) 
VIBR .0, 0.00200 = C(73) TO C(46) 
VIBR .0, 0.00200 = C(73) TO C(71) 
VIBR .0, 0.00200 = C(73) TO C(72) 
VIBR .0, 0.00200 = C(74) TO CL(42) 
VIBR .0, 0.00200 = C(74) TO N(43) 
VIBR .0, 0.00200 = C(74) TO C(46) 
VIBR .0, 0.00200 = C(74) TO C(71) 
VIBR .0, 0.00200 = C(74) TO C(72) 
VIBR .0, 0.00200 = C(74) TO C(73) 
VIBR .0, 0.00200 = C(75) TO CL(42) 
VIBR .0, 0.00200 = C(75) TO N(43) 
VIBR .0, 0.00200 = C(75) TO C(46) 
VIBR .0, 0.00200 = C(75) TO C(71) 
VIBR .0, 0.00200 = C(75) TO C(72) 
VIBR .0, 0.00200 = C(75) TO C(73) 
VIBR .0, 0.00200 = C(75) TO C(74) 
VIBR .0, 0.00100 = N(43) TO C(44) 
VIBR .0, 0.00100 = N(43) TO C(48) 
VIBR .0, 0.00200 = C(44) TO IR(41) 
VIBR .0, 0.00200 = C(48) TO IR(41) 
VIBR .0, 0.00200 = C(48) TO C(44) 
VIBR .0, 0.00100 = C(44) TO C(45) 
VIBR .0, 0.00200 = C(45) TO N(43) 
VIBR .0, 0.00100 = C(45) TO C(47,-1,1,0,1,1) 
VIBR .0, 0.00100 = C(45) TO C(46) 
VIBR .0, 0.00200 = C(47,-1,1,0,1,1) TO C(44) 
VIBR .0, 0.00200 = C(46) TO C(44) 
VIBR .0, 0.00200 = C(46) TO C(47,-1,1,0,1,1) 
VIBR .0, 0.00100 = C(46) TO C(47) 
VIBR .0, 0.00200 = IR(41) TO C(45) 
VIBR .0, 0.00200 = C(47) TO C(45) 
VIBR .0, 0.00200 = C(47) TO IR(41) 
VIBR .0, 0.00200 = C(46) TO C(45,-1,1,0,1,1) 
VIBR .0, 0.00100 = C(48) TO C(49) 
VIBR .0, 0.00100 = C(48) TO C(70) 
VIBR .0, 0.00200 = C(49) TO N(43) 
VIBR .0, 0.00200 = C(70) TO N(43) 
VIBR .0, 0.00200 = C(70) TO C(49) 
VIBR .0, 0.00100 = C(49) TO C(50) 
VIBR .0, 0.00200 = C(50) TO C(48) 
VIBR .0, 0.00100 = C(50) TO C(51) 
VIBR .0, 0.00200 = C(51) TO C(49) 
VIBR .0, 0.00100 = C(51) TO N(52) 
VIBR .0, 0.00100 = C(51) TO C(69) 
VIBR .0, 0.00200 = N(52) TO C(50) 
VIBR .0, 0.00200 = C(69) TO C(50) 
VIBR .0, 0.00200 = C(69) TO N(52) 
VIBR .0, 0.00100 = N(52) TO C(53) 
VIBR .0, 0.00100 = N(52) TO C(61) 
VIBR .0, 0.00200 = C(53) TO C(51) 
VIBR .0, 0.00200 = C(61) TO C(51) 
VIBR .0, 0.00200 = C(61) TO C(53) 
VIBR .0, 0.00100 = C(53) TO C(54) 
VIBR .0, 0.00200 = C(54) TO N(52) 
VIBR .0, 0.00100 = C(54) TO C(55) 
VIBR .0, 0.00200 = C(55) TO C(53) 
VIBR .0, 0.00100 = C(55) TO C(56) 
VIBR .0, 0.00200 = C(56) TO C(54) 
VIBR .0, 0.00100 = C(56) TO C(57) 
VIBR .0, 0.00200 = C(57) TO C(55) 
VIBR .0, 0.00100 = C(57) TO C(58) 
VIBR .0, 0.00200 = C(58) TO C(56) 
VIBR .0, 0.00100 = C(58) TO C(59) 
VIBR .0, 0.00200 = C(59) TO C(57) 
VIBR .0, 0.00100 = C(59) TO C(60) 
VIBR .0, 0.00200 = C(60) TO C(58) 
VIBR .0, 0.00100 = C(61) TO C(62) 
VIBR .0, 0.00200 = C(62) TO N(52) 
VIBR .0, 0.00100 = C(62) TO C(63) 
VIBR .0, 0.00200 = C(63) TO C(61) 
VIBR .0, 0.00100 = C(63) TO C(64) 
VIBR .0, 0.00200 = C(64) TO C(62) 
VIBR .0, 0.00100 = C(64) TO C(65) 
VIBR .0, 0.00200 = C(65) TO C(63) 
VIBR .0, 0.00100 = C(65) TO C(66) 
VIBR .0, 0.00200 = C(66) TO C(64) 
VIBR .0, 0.00100 = C(66) TO C(67) 
VIBR .0, 0.00200 = C(67) TO C(65) 
VIBR .0, 0.00100 = C(67) TO C(68) 
VIBR .0, 0.00200 = C(68) TO C(66) 
VIBR .0, 0.00100 = C(69) TO C(70) 
VIBR .0, 0.00200 = C(70) TO C(51) 
VIBR .0, 0.00200 = C(48) TO C(69) 
VIBR .0, 0.00100 = C(71) TO C(72) 
VIBR .0, 0.00100 = C(71) TO C(75) 
VIBR .0, 0.00100 = C(71) TO C(80) 
VIBR .0, 0.00200 = C(72) TO IR(41) 
VIBR .0, 0.00200 = C(75) TO IR(41) 
VIBR .0, 0.00200 = C(75) TO C(72) 
VIBR .0, 0.00200 = C(80) TO IR(41) 
VIBR .0, 0.00200 = C(80) TO C(72) 
VIBR .0, 0.00200 = C(80) TO C(75) 
VIBR .0, 0.00100 = C(72) TO C(73) 
VIBR .0, 0.00100 = C(72) TO C(79) 
VIBR .0, 0.00200 = C(71) TO IR(41) 
VIBR .0, 0.00200 = C(73) TO IR(41) 
VIBR .0, 0.00200 = C(73) TO C(71) 
VIBR .0, 0.00200 = C(79) TO IR(41) 
VIBR .0, 0.00200 = C(79) TO C(71) 
VIBR .0, 0.00200 = C(79) TO C(73) 
VIBR .0, 0.00100 = C(73) TO C(74) 
VIBR .0, 0.00100 = C(73) TO C(78) 
VIBR .0, 0.00200 = C(72) TO IR(41) 
VIBR .0, 0.00200 = C(74) TO IR(41) 
VIBR .0, 0.00200 = C(74) TO C(72) 
VIBR .0, 0.00200 = C(78) TO IR(41) 
VIBR .0, 0.00200 = C(78) TO C(72) 
VIBR .0, 0.00200 = C(78) TO C(74) 
VIBR .0, 0.00100 = C(74) TO C(75) 
VIBR .0, 0.00100 = C(74) TO C(77) 
VIBR .0, 0.00200 = C(73) TO IR(41) 
VIBR .0, 0.00200 = C(75) TO IR(41) 
VIBR .0, 0.00200 = C(75) TO C(73) 
VIBR .0, 0.00200 = C(77) TO IR(41) 
VIBR .0, 0.00200 = C(77) TO C(73) 
VIBR .0, 0.00200 = C(77) TO C(75) 
VIBR .0, 0.00100 = C(75) TO C(76) 
VIBR .0, 0.00200 = C(74) TO IR(41) 
VIBR .0, 0.00200 = C(71) TO IR(41) 
VIBR .0, 0.00200 = C(71) TO C(74) 
VIBR .0, 0.00200 = C(76) TO IR(41) 
VIBR .0, 0.00200 = C(76) TO C(74) 
VIBR .0, 0.00200 = C(76) TO C(71) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.02000 = IR(1) TO CL(2) 
U(IJ) .0, 0.01000 = IR(1) TO N(3) 
U(IJ) .0, 0.01000 = IR(1) TO C(6) 
U(IJ) .0, 0.01000 = IR(1) TO C(31) 
U(IJ) .0, 0.01000 = IR(1) TO C(32) 
U(IJ) .0, 0.01000 = IR(1) TO C(33) 
U(IJ) .0, 0.01000 = IR(1) TO C(34) 
U(IJ) .0, 0.01000 = IR(1) TO C(35) 
U(IJ) .0, 0.01000 = N(3) TO C(4) 
U(IJ) .0, 0.01000 = N(3) TO C(8) 
U(IJ) .0, 0.01000 = C(4) TO C(5) 
U(IJ) .0, 0.01000 = C(5) TO C(7,-1,1,1,1,1) 
U(IJ) .0, 0.01000 = C(5) TO C(6) 
U(IJ) .0, 0.01000 = C(6) TO C(7) 
U(IJ) .0, 0.01000 = C(8) TO C(9) 
U(IJ) .0, 0.01000 = C(8) TO C(30) 
U(IJ) .0, 0.01000 = C(9) TO C(10) 
U(IJ) .0, 0.01000 = C(10) TO C(11) 
U(IJ) .0, 0.01000 = C(11) TO N(12) 
U(IJ) .0, 0.01000 = C(11) TO C(29) 
U(IJ) .0, 0.01000 = N(12) TO C(13) 
U(IJ) .0, 0.01000 = N(12) TO C(21) 
U(IJ) .0, 0.01000 = C(13) TO C(14) 
U(IJ) .0, 0.01000 = C(14) TO C(15) 
U(IJ) .0, 0.01000 = C(15) TO C(16) 
U(IJ) .0, 0.01000 = C(16) TO C(17) 
U(IJ) .0, 0.01000 = C(17) TO C(18) 
U(IJ) .0, 0.01000 = C(18) TO C(19) 
U(IJ) .0, 0.02000 = C(19) TO C(20) 
U(IJ) .0, 0.01000 = C(21) TO C(22) 
U(IJ) .0, 0.01000 = C(22) TO C(23) 
U(IJ) .0, 0.01000 = C(23) TO C(24) 
U(IJ) .0, 0.01000 = C(24) TO C(25) 
U(IJ) .0, 0.01000 = C(25) TO C(26) 
U(IJ) .0, 0.01000 = C(26) TO C(27) 
U(IJ) .0, 0.02000 = C(27) TO C(28) 
U(IJ) .0, 0.01000 = C(29) TO C(30) 
U(IJ) .0, 0.01000 = C(31) TO C(32) 
U(IJ) .0, 0.01000 = C(31) TO C(35) 
U(IJ) .0, 0.02000 = C(31) TO C(40) 
U(IJ) .0, 0.01000 = C(32) TO C(33) 
U(IJ) .0, 0.02000 = C(32) TO C(39) 
U(IJ) .0, 0.01000 = C(33) TO C(34) 
U(IJ) .0, 0.02000 = C(33) TO C(38) 
U(IJ) .0, 0.01000 = C(34) TO C(35) 
U(IJ) .0, 0.02000 = C(34) TO C(37) 
U(IJ) .0, 0.02000 = C(35) TO C(36) 
U(IJ) .0, 0.02000 = IR(41) TO CL(42) 
U(IJ) .0, 0.01000 = IR(41) TO N(43) 
U(IJ) .0, 0.01000 = IR(41) TO C(46) 
U(IJ) .0, 0.01000 = IR(41) TO C(71) 
U(IJ) .0, 0.01000 = IR(41) TO C(72) 
U(IJ) .0, 0.01000 = IR(41) TO C(73) 
U(IJ) .0, 0.01000 = IR(41) TO C(74) 
U(IJ) .0, 0.01000 = IR(41) TO C(75) 
U(IJ) .0, 0.01000 = N(43) TO C(44) 
U(IJ) .0, 0.01000 = N(43) TO C(48) 
U(IJ) .0, 0.01000 = C(44) TO C(45) 
U(IJ) .0, 0.01000 = C(45) TO C(47,-1,1,0,1,1) 
U(IJ) .0, 0.01000 = C(45) TO C(46) 
U(IJ) .0, 0.01000 = C(46) TO C(47) 
U(IJ) .0, 0.01000 = C(48) TO C(49) 
U(IJ) .0, 0.01000 = C(48) TO C(70) 
U(IJ) .0, 0.01000 = C(49) TO C(50) 
U(IJ) .0, 0.01000 = C(50) TO C(51) 
U(IJ) .0, 0.01000 = C(51) TO N(52) 
U(IJ) .0, 0.01000 = C(51) TO C(69) 
U(IJ) .0, 0.01000 = N(52) TO C(53) 
U(IJ) .0, 0.01000 = N(52) TO C(61) 
U(IJ) .0, 0.01000 = C(53) TO C(54) 
U(IJ) .0, 0.01000 = C(54) TO C(55) 
U(IJ) .0, 0.01000 = C(55) TO C(56) 
U(IJ) .0, 0.01000 = C(56) TO C(57) 
U(IJ) .0, 0.01000 = C(57) TO C(58) 
U(IJ) .0, 0.01000 = C(58) TO C(59) 
U(IJ) .0, 0.02000 = C(59) TO C(60) 
U(IJ) .0, 0.01000 = C(61) TO C(62) 
U(IJ) .0, 0.01000 = C(62) TO C(63) 
U(IJ) .0, 0.01000 = C(63) TO C(64) 
U(IJ) .0, 0.01000 = C(64) TO C(65) 
U(IJ) .0, 0.01000 = C(65) TO C(66) 
U(IJ) .0, 0.01000 = C(66) TO C(67) 
U(IJ) .0, 0.02000 = C(67) TO C(68) 
U(IJ) .0, 0.01000 = C(69) TO C(70) 
U(IJ) .0, 0.01000 = C(71) TO C(72) 
U(IJ) .0, 0.01000 = C(71) TO C(75) 
U(IJ) .0, 0.02000 = C(71) TO C(80) 
U(IJ) .0, 0.01000 = C(72) TO C(73) 
U(IJ) .0, 0.02000 = C(72) TO C(79) 
U(IJ) .0, 0.01000 = C(73) TO C(74) 
U(IJ) .0, 0.02000 = C(73) TO C(78) 
U(IJ) .0, 0.01000 = C(74) TO C(75) 
U(IJ) .0, 0.02000 = C(74) TO C(77) 
U(IJ) .0, 0.02000 = C(75) TO C(76) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
ANGLE 109.000000 , 1.000000 = C(13) TO C(14) TO C(15) 
ANGLE 109.000000 , 1.000000 = C(14) TO C(15) TO C(16) 
ANGLE 109.000000 , 1.000000 = C(15) TO C(16) TO C(17) 
ANGLE 109.000000 , 1.000000 = C(16) TO C(17) TO C(18) 
ANGLE 109.000000 , 1.000000 = C(17) TO C(18) TO C(19) 
ANGLE 109.000000 , 1.000000 = C(18) TO C(19) TO C(20) 
ANGLE 109.000000 , 1.000000 = C(21) TO C(22) TO C(23) 
ANGLE 109.000000 , 1.000000 = C(22) TO C(23) TO C(24) 
ANGLE 109.000000 , 1.000000 = C(23) TO C(24) TO C(25) 
ANGLE 109.000000 , 1.000000 = C(24) TO C(25) TO C(26) 
ANGLE 109.000000 , 1.000000 = C(25) TO C(26) TO C(27) 
ANGLE 109.000000 , 1.000000 = C(26) TO C(27) TO C(28) 
ANGLE 109.000000 , 1.000000 = C(53) TO C(54) TO C(55) 
ANGLE 109.000000 , 1.000000 = C(54) TO C(55) TO C(56) 
ANGLE 109.000000 , 1.000000 = C(55) TO C(56) TO C(57) 
ANGLE 109.000000 , 1.000000 = C(56) TO C(57) TO C(58) 
ANGLE 109.000000 , 1.000000 = C(57) TO C(58) TO C(59) 
ANGLE 109.000000 , 1.000000 = C(58) TO C(59) TO C(60) 
ANGLE 109.000000 , 1.000000 = C(61) TO C(62) TO C(63) 
ANGLE 109.000000 , 1.000000 = C(62) TO C(63) TO C(64) 
ANGLE 109.000000 , 1.000000 = C(63) TO C(64) TO C(65) 
ANGLE 109.000000 , 1.000000 = C(64) TO C(65) TO C(66) 
ANGLE 109.000000 , 1.000000 = C(65) TO C(66) TO C(67) 
ANGLE 109.000000 , 1.000000 = C(66) TO C(67) TO C(68) 
END                                                                             
;