Copper(ii)-directed synthesis of neutral heteroditopic [2]rotaxane ion-pair host systems incorporating hydrogen and halogen bonding anion binding cavities
Brown, Asha; Mennie, Katrina M.; Mason, Owen; White, Nicholas G.; Beer, Paul D.; Dalton Trans.  (2017) –; doi:10.1039/C7DT02832F

data_7044344
_publ_section_title
;
 Copper(ii)-directed synthesis of neutral heteroditopic [2]rotaxane
 ion-pair host systems incorporating hydrogen and halogen bonding anion
 binding cavities
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02832F
_journal_year                    2017
_chemical_compound_source        synthesised
_chemical_formula_moiety         '2(C40 H45 Cu N7 O4), 4(Cl O4), 3(C2 H3 N)'
_chemical_formula_sum            'C86 H99 Cl4 Cu2 N17 O24'
_chemical_formula_weight         2023.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                89.3012(5)
_cell_angle_beta                 89.6569(5)
_cell_angle_gamma                83.8028(5)
_cell_formula_units_Z            2
_cell_length_a                   14.48680(10)
_cell_length_b                   16.0097(2)
_cell_length_c                   21.0577(2)
_cell_measurement_reflns_used    101751
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     4854.94(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_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       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            197575
_diffrn_reflns_theta_full        26.912
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         5.100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2104
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile, di-isopropyl ether'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The discrete Fourier transform of the void region were treated as 
contributions to the A and B parts of the calculated structure factors.
;
_refine_diff_density_max         1.84
_refine_diff_density_min         -1.81
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9502
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         15286
_refine_ls_number_restraints     551
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.0004864
_refine_ls_shift/su_mean         0.0000208
_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: 
 31.0 47.2 22.9 5.72 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1901
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1901
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                11584
_reflns_number_total             22025
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.19
_oxford_diffrn_Wilson_scale      28.06
_oxford_refine_ls_r_factor_ref   0.0908
_oxford_refine_ls_scale          0.20436(14)
_oxford_reflns_number_all        15286
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt02832f2.cif
_cod_data_source_block           pseudorotaxane-3-bipyridine-Cu-2ClO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7044344
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
RIDE CL(68, U'S) CL(568, U'S) 
RIDE C   (   1,X'S) H   (  11,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE N   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) H   ( 102,X'S) 
RIDE C   (  11,X'S) H   ( 112,X'S) H   ( 111,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,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   ( 192,X'S) H   ( 191,X'S) 
RIDE N   (  20,X'S) H   ( 201,X'S) 
RIDE C   (  21,X'S) H   ( 212,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) H   ( 222,X'S) 
RIDE N   (  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) H   ( 252,X'S) 
RIDE N   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 272,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) 
RIDE N   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  73,X'S) H   ( 731,X'S) H   ( 732,X'S) H   ( 733,X'S) 
RIDE C   (  76,X'S) H   ( 761,X'S) H   ( 762,X'S) H   ( 763,X'S) 
RIDE C   (  79,X'S) H   ( 793,X'S) H   ( 791,X'S) H   ( 792,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) 
RIDE C   ( 103,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE N   ( 109,X'S) H   (1091,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) H   (1102,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) H   (1112,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 119,X'S) H   (1191,X'S) H   (1192,X'S) 
RIDE N   ( 120,X'S) H   (1201,X'S) 
RIDE C   ( 121,X'S) H   (1212,X'S) H   (1211,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) H   (1222,X'S) 
RIDE N   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) H   (1242,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) H   (1252,X'S) 
RIDE N   ( 126,X'S) H   (1261,X'S) 
RIDE C   ( 127,X'S) H   (1271,X'S) H   (1272,X'S) 
RIDE C   ( 129,X'S) H   (1291,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) 
RIDE N   ( 137,X'S) H   (1371,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) 
RIDE C   ( 148,X'S) H   (1481,X'S) 
RIDE C   ( 149,X'S) H   (1491,X'S) 
RIDE C   ( 150,X'S) H   (1501,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 PERCHLORATES 
DISTANCE 0, 0.01 = MEAN CL(68) TO O(69) CL(68) TO O(70) 
CONT CL(68) TO O(71) CL(68) TO O(72) CL(58) TO O(59) 
CONT CL(568) TO O(572) CL(568) TO O(570) 
CONT CL(568) TO O(569) CL(568) TO O(571) 
CONT CL(58) TO O(60) CL(58) TO O(61) CL(58) TO O(62) 
CONT CL(53) TO O(54) CL(53) TO O(55) CL(53) TO O(56) 
CONT CL(53) TO O(57) CL(63) TO O(64) CL(63) TO O(65) 
CONT CL(63) TO O(66) CL(63) TO O(67) 
ANGLE 109,2 = O(69) TO CL(68) TO O(70) 
CONT O(69) TO CL(68) TO O(70) O(69) TO CL(68) TO O(71) 
CONT O(69) TO CL(68) TO O(72) O(70) TO CL(68) TO O(71) 
CONT O(70) TO CL(68) TO O(72) O(71) TO CL(68) TO O(72) 
CONT O(569) TO CL(568) TO O(570) 
CONT O(569) TO CL(568) TO O(570) O(569) TO CL(568) TO O(571) 
CONT O(569) TO CL(568) TO O(572) O(570) TO CL(568) TO O(571) 
CONT O(570) TO CL(568) TO O(572) O(571) TO CL(568) TO O(572) 
SIMU 0.04 O(69) CL(68) O(70) 
SIMU 0.04 O(69) CL(68) O(71) 
SIMU 0.04 O(69) CL(68) O(72) 
SIMU 0.04 O(70) CL(68) O(71) 
SIMU 0.04 O(70) CL(68) O(72) 
SIMU 0.04 O(71) CL(68) O(72) 
DELU 0.01 O(69) CL(68) O(70) 
DELU 0.01 O(69) CL(68) O(71) 
DELU 0.01 O(69) CL(68) O(72) 
DELU 0.01 O(70) CL(68) O(71) 
DELU 0.01 O(70) CL(68) O(72) 
DELU 0.01 O(71) CL(68) O(72) 
SIMU 0.04 O(569) CL(568) O(570) 
SIMU 0.04 O(569) CL(568) O(571) 
SIMU 0.04 O(569) CL(568) O(572) 
SIMU 0.04 O(570) CL(568) O(571) 
SIMU 0.04 O(570) CL(568) O(572) 
SIMU 0.04 O(571) CL(568) O(572) 
DELU 0.01 O(569) CL(568) O(570) 
DELU 0.01 O(569) CL(568) O(571) 
DELU 0.01 O(569) CL(568) O(572) 
DELU 0.01 O(570) CL(568) O(571) 
DELU 0.01 O(570) CL(568) O(572) 
DELU 0.01 O(571) CL(568) O(572) 
REM ACETONITRILES 
DISTANCE 1.44, 0.01 = C(76) TO C(77) C(73) TO C(74) 
CONT C(79) TO C(80) 
DISTANCE 1.14, 0.01 = C(74) TO N(75) 
CONT C(77) TO N(78) C(80) TO N(81) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = CL(53) TO O(54) 
VIBR .0, 0.00200 = CL(53) TO O(55) 
VIBR .0, 0.00200 = CL(53) TO O(56) 
VIBR .0, 0.00200 = CL(53) TO O(57) 
VIBR .0, 0.00500 = O(55) TO O(54) 
VIBR .0, 0.00500 = O(56) TO O(54) 
VIBR .0, 0.00500 = O(56) TO O(55) 
VIBR .0, 0.00500 = O(57) TO O(54) 
VIBR .0, 0.00500 = O(57) TO O(55) 
VIBR .0, 0.00500 = O(57) TO O(56) 
VIBR .0, 0.00200 = CL(58) TO O(59) 
VIBR .0, 0.00200 = CL(58) TO O(60) 
VIBR .0, 0.00200 = CL(58) TO O(61) 
VIBR .0, 0.00200 = CL(58) TO O(62) 
VIBR .0, 0.00500 = O(60) TO O(59) 
VIBR .0, 0.00500 = O(61) TO O(59) 
VIBR .0, 0.00500 = O(61) TO O(60) 
VIBR .0, 0.00500 = O(62) TO O(59) 
VIBR .0, 0.00500 = O(62) TO O(60) 
VIBR .0, 0.00500 = O(62) TO O(61) 
VIBR .0, 0.00200 = CL(63) TO O(64) 
VIBR .0, 0.00200 = CL(63) TO O(65) 
VIBR .0, 0.00200 = CL(63) TO O(66) 
VIBR .0, 0.00200 = CL(63) TO O(67) 
VIBR .0, 0.00500 = O(65) TO O(64) 
VIBR .0, 0.00500 = O(66) TO O(64) 
VIBR .0, 0.00500 = O(66) TO O(65) 
VIBR .0, 0.00500 = O(67) TO O(64) 
VIBR .0, 0.00500 = O(67) TO O(65) 
VIBR .0, 0.00500 = O(67) TO O(66) 
VIBR .0, 0.00200 = CL(68) TO O(71) 
VIBR .0, 0.00200 = CL(68) TO O(70) 
VIBR .0, 0.00200 = CL(68) TO O(72) 
VIBR .0, 0.00200 = CL(68) TO O(69) 
VIBR .0, 0.00500 = O(70) TO O(71) 
VIBR .0, 0.00500 = O(72) TO O(71) 
VIBR .0, 0.00500 = O(72) TO O(70) 
VIBR .0, 0.00500 = O(69) TO O(71) 
VIBR .0, 0.00500 = O(69) TO O(70) 
VIBR .0, 0.00500 = O(69) TO O(72) 
VIBR .0, 0.00200 = CL(568) TO O(570) 
VIBR .0, 0.00200 = CL(568) TO O(571) 
VIBR .0, 0.00200 = CL(568) TO O(572) 
VIBR .0, 0.00200 = CL(568) TO O(569) 
VIBR .0, 0.00500 = O(572) TO O(570) 
VIBR .0, 0.00500 = O(571) TO O(570) 
VIBR .0, 0.00500 = O(569) TO O(570) 
VIBR .0, 0.00500 = O(569) TO O(571) 
VIBR .0, 0.00500 = O(569) TO O(572) 
VIBR .0, 0.00500 = O(571) TO O(572) 
VIBR .0, 0.00200 = C(73) TO C(74) 
VIBR .0, 0.00200 = C(74) TO N(75) 
VIBR .0, 0.00500 = N(75) TO C(73) 
VIBR .0, 0.00200 = C(76) TO C(77) 
VIBR .0, 0.00200 = C(77) TO N(78) 
VIBR .0, 0.00500 = N(78) TO C(76) 
VIBR .0, 0.00200 = C(79) TO C(80) 
VIBR .0, 0.00200 = C(80) TO N(81) 
VIBR .0, 0.00500 = N(81) TO C(79) 
VIBR .0, 0.00200 = C(116) TO C(119) 
VIBR .0, 0.00500 = C(117) TO C(115) 
VIBR .0, 0.00500 = C(119) TO C(115) 
VIBR .0, 0.00500 = C(119) TO C(117) 
VIBR .0, 0.00200 = C(117) TO C(118) 
VIBR .0, 0.00500 = C(118) TO C(116) 
VIBR .0, 0.00500 = C(113) TO C(117) 
VIBR .0, 0.00200 = C(119) TO N(120) 
VIBR .0, 0.00500 = N(120) TO C(116) 
VIBR .0, 0.00200 = N(120) TO C(121) 
VIBR .0, 0.00200 = N(120) TO CU(152) 
VIBR .0, 0.00500 = C(121) TO C(119) 
VIBR .0, 0.00500 = CU(152) TO C(119) 
VIBR .0, 0.00500 = CU(152) TO C(121) 
VIBR .0, 0.00200 = C(121) TO C(122) 
VIBR .0, 0.00500 = C(122) TO N(120) 
VIBR .0, 0.00200 = C(122) TO N(123) 
VIBR .0, 0.00200 = C(122) TO CU(152) 
VIBR .0, 0.00500 = N(123) TO C(121) 
VIBR .0, 0.00500 = CU(152) TO C(121) 
VIBR .0, 0.00500 = CU(152) TO N(123) 
VIBR .0, 0.00200 = N(123) TO C(124) 
VIBR .0, 0.00200 = N(123) TO CU(152) 
VIBR .0, 0.00500 = C(124) TO C(122) 
VIBR .0, 0.00500 = CU(152) TO C(122) 
VIBR .0, 0.00500 = CU(152) TO C(124) 
VIBR .0, 0.00200 = C(124) TO C(125) 
VIBR .0, 0.00500 = C(125) TO N(123) 
VIBR .0, 0.00200 = C(125) TO N(126) 
VIBR .0, 0.00200 = C(125) TO CU(152) 
VIBR .0, 0.00500 = N(126) TO C(124) 
VIBR .0, 0.00500 = CU(152) TO C(124) 
VIBR .0, 0.00500 = CU(152) TO N(126) 
VIBR .0, 0.00200 = N(126) TO C(127) 
VIBR .0, 0.00200 = N(126) TO CU(152) 
VIBR .0, 0.00500 = C(127) TO C(125) 
VIBR .0, 0.00500 = CU(152) TO C(125) 
VIBR .0, 0.00500 = CU(152) TO C(127) 
VIBR .0, 0.00200 = C(127) TO C(128) 
VIBR .0, 0.00500 = C(128) TO N(126) 
VIBR .0, 0.00200 = C(128) TO C(129) 
VIBR .0, 0.00200 = C(128) TO C(133) 
VIBR .0, 0.00500 = C(129) TO C(127) 
VIBR .0, 0.00500 = C(133) TO C(127) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.08000 = CL(53) TO O(54) 
U(IJ) .0, 0.08000 = CL(53) TO O(55) 
U(IJ) .0, 0.08000 = CL(53) TO O(56) 
U(IJ) .0, 0.08000 = CL(53) TO O(57) 
U(IJ) .0, 0.08000 = CL(58) TO O(59) 
U(IJ) .0, 0.08000 = CL(58) TO O(60) 
U(IJ) .0, 0.08000 = CL(58) TO O(61) 
U(IJ) .0, 0.08000 = CL(58) TO O(62) 
U(IJ) .0, 0.08000 = CL(63) TO O(64) 
U(IJ) .0, 0.08000 = CL(63) TO O(65) 
U(IJ) .0, 0.08000 = CL(63) TO O(66) 
U(IJ) .0, 0.08000 = CL(63) TO O(67) 
U(IJ) .0, 0.08000 = CL(68) TO O(71) 
U(IJ) .0, 0.08000 = CL(68) TO O(70) 
U(IJ) .0, 0.08000 = CL(68) TO O(72) 
U(IJ) .0, 0.08000 = CL(68) TO O(69) 
U(IJ) .0, 0.08000 = CL(568) TO O(570) 
U(IJ) .0, 0.08000 = CL(568) TO O(571) 
U(IJ) .0, 0.08000 = CL(568) TO O(572) 
U(IJ) .0, 0.08000 = CL(568) TO O(569) 
U(IJ) .0, 0.08000 = C(73) TO C(74) 
U(IJ) .0, 0.08000 = C(74) TO N(75) 
U(IJ) .0, 0.08000 = C(76) TO C(77) 
U(IJ) .0, 0.08000 = C(77) TO N(78) 
U(IJ) .0, 0.08000 = C(79) TO C(80) 
U(IJ) .0, 0.08000 = C(80) TO N(81) 
U(IJ) .0, 0.04000 = C(119) TO N(120) 
U(IJ) .0, 0.04000 = N(120) TO C(121) 
U(IJ) .0, 0.04000 = N(120) TO CU(152) 
U(IJ) .0, 0.04000 = C(121) TO C(122) 
U(IJ) .0, 0.04000 = C(122) TO N(123) 
U(IJ) .0, 0.04000 = C(122) TO CU(152) 
U(IJ) .0, 0.04000 = N(123) TO C(124) 
U(IJ) .0, 0.04000 = N(123) TO CU(152) 
U(IJ) .0, 0.04000 = C(124) TO C(125) 
U(IJ) .0, 0.04000 = C(125) TO N(126) 
U(IJ) .0, 0.04000 = C(125) TO CU(152) 
U(IJ) .0, 0.04000 = N(126) TO C(127) 
U(IJ) .0, 0.04000 = N(126) TO CU(152) 
U(IJ) .0, 0.04000 = C(127) TO C(128) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;