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_7044342
_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         'C39 H45 Cu N6 O8 I, 2(Cl O4), 0.45(H2 O)'
_chemical_formula_sum            'C39 H45.9 Cl2 Cu I N6 O16.45'
_chemical_formula_weight         1123.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 98.2505(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1228(2)
_cell_length_b                   13.2793(2)
_cell_length_c                   33.7959(6)
_cell_measurement_reflns_used    11408
_cell_measurement_temperature    100
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     4940.09(15)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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      100
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            59945
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         26.330
_diffrn_reflns_theta_min         1.599
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2278.107
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile, di-isopropyl ether'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_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         1.33
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9746
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         7709
_refine_ls_number_restraints     863
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.0035371
_refine_ls_shift/su_mean         0.0000804
_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: 
 0.209E+04 0.321E+04 0.193E+04 739. 129. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1288
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1288
_reflns_limit_h_max              14
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                6311
_reflns_number_total             9986
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.84
_oxford_diffrn_Wilson_scale      0.27
_oxford_refine_ls_r_factor_ref   0.0681
_oxford_refine_ls_scale          2.123(12)
_oxford_reflns_number_all        7709
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt02832f2.cif
_cod_data_source_block           pseudorotaxane-3-4-Cu2ClO4
_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 21/c '
_cod_original_formula_sum        'C39.00 H45.90 Cl2.00 Cu1 I1 N6 O16.45'
_cod_database_code               7044342
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIVALENCE PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
EQUIVALENCE PART(3001,OCC) 
RIDE C(31,U'S) C(131,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   ( 111,X'S) H   ( 112,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   ( 191,X'S) H   ( 192,X'S) 
RIDE N   (  20,X'S) H   ( 201,X'S) H   ( 202,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 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   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE N   (  37,X'S) H   ( 371,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) H   ( 502,X'S) H   ( 503,X'S) 
RIDE C   (  54,X'S) H   ( 541,X'S) H   ( 542,X'S) H   ( 543,X'S) 
RIDE C   ( 121,X'S) H   (1211,X'S) H   (1212,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 O   (  66,X'S) H   ( 661,X'S) H   ( 662,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM TRISAMINE CLEFT 
SAME C(28) C(27) N(26) C(25) C(24) N(23) 
CONT C(22) C(21) N(20) C(19) C(16) AND 
CONT C(16) C(19) N(20) C(21) C(22) N(23) C(24) 
CONT C(25) N(26) C(27) C(28) AND 
CONT C(128) C(127) N(126) C(125) C(124) N(123) 
CONT C(122) C(121) N(20) C(19) C(16) AND 
CONT C(16) C(19) N(20) C(121) C(122) N(123) C(124) 
CONT C(125) N(126) C(127) C(128) 
DISTANCE 1.52, 0.01 = C(21) TO C(22) C(24) TO C(25) 
CONT C(121) TO C(122) C(124) TO C(125) 
DISTANCE 1.46, 0.02 = N(20) TO C(21)  N(20) TO C(121) 
CONT C(22) TO N(23) C(122) TO N(123) 
CONT N(23) TO C(24) N(123) TO C(124) C(25) TO N(26) 
CONT C(125) TO N(126) N(26) TO C(27) N(126) TO C(127) 
DISTANCE 0.0, 0.02 = MEAN N(20) TO C(21)  N(20) TO C(121) 
CONT C(22) TO N(23) C(122) TO N(123) 
CONT N(23) TO C(24) N(123) TO C(124) C(25) TO N(26) 
CONT C(125) TO N(126) N(26) TO C(27) N(126) TO C(127) 
DISTANCE 1.52, 0.02 = C(16) TO C(19) C(27) TO C(28) 
CONT C(127) TO C(128) 
ANGLE 0,1 = MEAN N(20) TO C(21) TO C(22) N(20) TO C(121) TO C(122) 
CONT C(21) TO C(22) TO N(23) C(121) TO C(122) TO N(123) 
CONT N(23) TO C(24) TO C(25) N(123) TO C(124) TO C(125) 
CONT C(24) TO C(25) TO N(26) C(124) TO C(125) TO N(126) 
ANGLE 0, 1 = MEAN C(19) TO N(20) TO C(21) C(19) TO N(20) TO C(121) 
CONT C(22) TO N(23) TO C(24) C(122) TO N(123) TO C(124) 
CONT C(25) TO N(26) TO C(27) C(125) TO N(126) TO C(127) 
SIMU 0.04 C(19) N(20) C(21) C(22) N(23) C(24) C(25) N(26) C(27) AND 
CONT C(19) N(20) C(121) C(122) N(123) C(124) C(125) N(126) C(127) 
DELU 0.01 C(19) N(20) C(21) C(22) N(23) C(24) C(25) N(26) C(27) 
DELU 0.01 C(19) N(20) C(121) C(122) N(123) C(124) C(125) N(126) C(127) 
REM BENZENE RINGS 
SAME O(12) C(13) C(14) C(15) C(16) C(17) C(18) AND 
CONT O(12) C(13) C(18) C(17) C(16) C(15) C(14) AND 
CONT O(34) C(31) C(32) C(33) C(28) C(29) C(30) AND 
CONT O(34) C(31) C(30) C(29) C(28) C(33) C(32) AND 
CONT O(34) C(131) C(132) C(133) C(128) C(129) C(130) AND 
CONT O(34) C(131) C(130) C(129) C(128) C(133) C(132) 
SIMU 0.01 C(28) C(29) C(30) C(31) C(32) C(33) 
SIMU 0.01 C(128) C(129) C(130) C(131) C(132) C(133) 
DELU 0.01 C(28) C(29) C(30) C(31) C(32) C(33) 
DELU 0.01 C(128) C(129) C(130) C(131) C(132) C(133) 
DISTANCE 0.0, 0.02 = MEAN C(1) TO C(2) C(2) TO C(3) 
CONT C(3) TO C(4) C(4) TO C(5) C(5) TO C(6) 
CONT C(6) TO C(1) 
DISTANCE 1.5, 0.01 = C(6) TO C(7) C(2) TO C(38) 
REM PERCHLORATE 
SIMU 0.02 O(62) CL(61) O(63) 
SIMU 0.02 O(62) CL(61) O(64) 
SIMU 0.02 O(62) CL(61) O(65) 
SIMU 0.02 O(63) CL(61) O(64) 
SIMU 0.02 O(63) CL(61) O(65) 
SIMU 0.02 O(64) CL(61) O(65) 
SIMU 0.02 O(162) CL(161) O(163) 
SIMU 0.02 O(162) CL(161) O(164) 
SIMU 0.02 O(162) CL(161) O(165) 
SIMU 0.02 O(163) CL(161) O(164) 
SIMU 0.02 O(163) CL(161) O(165) 
SIMU 0.02 O(164) CL(161) O(165) 
DELU 0.01 O(62) CL(61) O(63) 
DELU 0.01 O(62) CL(61) O(64) 
DELU 0.01 O(62) CL(61) O(65) 
DELU 0.01 O(63) CL(61) O(64) 
DELU 0.01 O(63) CL(61) O(65) 
DELU 0.01 O(64) CL(61) O(65) 
DELU 0.01 O(162) CL(161) O(163) 
DELU 0.01 O(162) CL(161) O(164) 
DELU 0.01 O(162) CL(161) O(165) 
DELU 0.01 O(163) CL(161) O(164) 
DELU 0.01 O(163) CL(161) O(165) 
DELU 0.01 O(164) CL(161) O(165) 
DISTANCE 1.43, 0.01 = CL(61) TO O(62) CL(61) TO O(63) 
CONT CL(61) TO O(64) CL(61) TO O(65) 
ANGLE 109,1 = O(62) TO CL(61) TO O(63) 
CONT O(62) TO CL(61) TO O(64) O(62) TO CL(61) TO O(65) 
CONT O(63) TO CL(61) TO O(64) O(63) TO CL(61) TO O(65) 
CONT O(64) TO CL(61) TO O(65) 
DISTANCE 1.43, 0.01 = CL(161) TO O(162) CL(161) TO O(163) 
CONT CL(161) TO O(164) CL(161) TO O(165) 
ANGLE 109,1 = O(162) TO CL(161) TO O(163) 
CONT O(162) TO CL(161) TO O(164) O(162) TO CL(161) TO O(165) 
CONT O(163) TO CL(161) TO O(164) O(163) TO CL(161) TO O(165) 
CONT O(164) TO CL(161) TO O(165) 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00200 = C(1) TO C(6) 
VIBR .0, 0.00500 = C(6) TO C(2) 
VIBR .0, 0.00200 = C(2) TO C(3) 
VIBR .0, 0.00200 = C(2) TO C(38) 
VIBR .0, 0.00500 = C(3) TO C(1) 
VIBR .0, 0.00500 = C(38) TO C(1) 
VIBR .0, 0.00500 = C(38) TO C(3) 
VIBR .0, 0.00200 = C(3) TO C(4) 
VIBR .0, 0.00500 = C(4) TO C(2) 
VIBR .0, 0.00200 = C(4) TO C(5) 
VIBR .0, 0.00500 = C(5) TO C(3) 
VIBR .0, 0.00200 = C(5) TO C(6) 
VIBR .0, 0.00500 = C(6) TO C(4) 
VIBR .0, 0.00200 = C(6) TO C(7) 
VIBR .0, 0.00500 = C(1) TO C(5) 
VIBR .0, 0.00500 = C(7) TO C(5) 
VIBR .0, 0.00500 = C(7) TO C(1) 
VIBR .0, 0.00200 = C(128) TO C(129) 
VIBR .0, 0.00200 = C(128) TO C(133) 
VIBR .0, 0.00500 = C(133) TO C(129) 
VIBR .0, 0.00200 = C(129) TO C(130) 
VIBR .0, 0.00500 = C(130) TO C(128) 
VIBR .0, 0.00200 = C(131) TO C(132) 
VIBR .0, 0.00200 = C(131) TO C(130) 
VIBR .0, 0.00500 = C(130) TO C(132) 
VIBR .0, 0.00200 = C(132) TO C(133) 
VIBR .0, 0.00500 = C(133) TO C(131) 
VIBR .0, 0.00500 = C(132) TO C(128) 
VIBR .0, 0.00200 = C(19) TO N(20) 
VIBR .0, 0.00500 = N(20) TO C(16) 
VIBR .0, 0.00200 = N(20) TO C(21) 
VIBR .0, 0.00200 = N(20) TO CU(55) 
VIBR .0, 0.00500 = C(21) TO C(19) 
VIBR .0, 0.00500 = CU(55) TO C(19) 
VIBR .0, 0.00500 = CU(55) TO C(21) 
VIBR .0, 0.00200 = N(20) TO CU(55) 
VIBR .0, 0.00200 = N(20) TO C(121) 
VIBR .0, 0.00500 = CU(55) TO C(19) 
VIBR .0, 0.00500 = C(121) TO C(19) 
VIBR .0, 0.00500 = C(121) TO CU(55) 
VIBR .0, 0.00200 = C(21) TO C(22) 
VIBR .0, 0.00500 = C(22) TO N(20) 
VIBR .0, 0.00200 = C(22) TO N(23) 
VIBR .0, 0.00500 = N(23) TO C(21) 
VIBR .0, 0.00200 = N(23) TO C(24) 
VIBR .0, 0.00200 = N(23) TO CU(55) 
VIBR .0, 0.00500 = C(24) TO C(22) 
VIBR .0, 0.00500 = CU(55) TO C(22) 
VIBR .0, 0.00500 = CU(55) TO C(24) 
VIBR .0, 0.00200 = C(24) TO C(25) 
VIBR .0, 0.00200 = C(24) TO CU(55) 
VIBR .0, 0.00500 = C(25) TO N(23) 
VIBR .0, 0.00500 = CU(55) TO N(23) 
VIBR .0, 0.00500 = CU(55) TO C(25) 
VIBR .0, 0.00200 = C(25) TO N(26) 
VIBR .0, 0.00200 = C(25) TO CU(55) 
VIBR .0, 0.00500 = N(26) TO C(24) 
VIBR .0, 0.00500 = CU(55) TO C(24) 
VIBR .0, 0.00500 = CU(55) TO N(26) 
VIBR .0, 0.00200 = N(26) TO C(27) 
VIBR .0, 0.00200 = N(26) TO CU(55) 
VIBR .0, 0.00500 = C(27) TO C(25) 
VIBR .0, 0.00500 = CU(55) TO C(25) 
VIBR .0, 0.00500 = CU(55) TO C(27) 
VIBR .0, 0.00200 = C(27) TO C(28) 
VIBR .0, 0.00500 = C(28) TO N(26) 
VIBR .0, 0.00200 = C(28) TO C(29) 
VIBR .0, 0.00200 = C(28) TO C(33) 
VIBR .0, 0.00500 = C(29) TO C(27) 
VIBR .0, 0.00200 = CU(55) TO N(126) 
VIBR .0, 0.00200 = CU(55) TO N(123) 
VIBR .0, 0.00200 = CU(55) TO C(122) 
VIBR .0, 0.00200 = CU(55) TO C(121) 
VIBR .0, 0.00500 = N(123) TO N(126) 
VIBR .0, 0.00500 = C(122) TO N(20) 
VIBR .0, 0.00500 = C(122) TO N(126) 
VIBR .0, 0.00500 = C(122) TO N(123) 
VIBR .0, 0.00500 = C(121) TO N(20) 
VIBR .0, 0.00500 = C(121) TO N(126) 
VIBR .0, 0.00500 = C(121) TO N(123) 
VIBR .0, 0.00500 = C(121) TO C(122) 
VIBR .0, 0.00200 = C(124) TO C(125) 
VIBR .0, 0.00200 = C(124) TO N(123) 
VIBR .0, 0.00500 = N(123) TO C(125) 
VIBR .0, 0.00200 = C(125) TO N(126) 
VIBR .0, 0.00500 = N(126) TO C(124) 
VIBR .0, 0.00200 = N(126) TO C(127) 
VIBR .0, 0.00500 = CU(55) TO C(125) 
VIBR .0, 0.00500 = C(127) TO C(125) 
VIBR .0, 0.00500 = C(127) TO CU(55) 
VIBR .0, 0.00200 = N(123) TO C(122) 
VIBR .0, 0.00500 = CU(55) TO C(124) 
VIBR .0, 0.00500 = C(122) TO C(124) 
VIBR .0, 0.00500 = C(122) TO CU(55) 
VIBR .0, 0.00200 = C(122) TO C(121) 
VIBR .0, 0.00500 = CU(55) TO N(123) 
VIBR .0, 0.00500 = C(121) TO N(123) 
VIBR .0, 0.00500 = C(121) TO CU(55) 
VIBR .0, 0.00500 = C(122) TO N(20) 
VIBR .0, 0.00500 = CU(55) TO N(20) 
VIBR .0, 0.00500 = CU(55) TO C(122) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = C(1) TO C(2) 
U(IJ) .0, 0.04000 = C(1) TO C(6) 
U(IJ) .0, 0.04000 = C(2) TO C(3) 
U(IJ) .0, 0.04000 = C(2) TO C(38) 
U(IJ) .0, 0.04000 = C(3) TO C(4) 
U(IJ) .0, 0.04000 = C(4) TO C(5) 
U(IJ) .0, 0.04000 = C(5) TO C(6) 
U(IJ) .0, 0.04000 = C(6) TO C(7) 
U(IJ) .0, 0.02000 = C(19) TO N(20) 
U(IJ) .0, 0.02000 = N(20) TO C(21) 
U(IJ) .0, 0.02000 = N(20) TO CU(55) 
U(IJ) .0, 0.02000 = N(20) TO CU(55) 
U(IJ) .0, 0.02000 = N(20) TO C(121) 
U(IJ) .0, 0.02000 = C(21) TO C(22) 
U(IJ) .0, 0.02000 = C(22) TO N(23) 
U(IJ) .0, 0.02000 = N(23) TO C(24) 
U(IJ) .0, 0.02000 = N(23) TO CU(55) 
U(IJ) .0, 0.02000 = C(24) TO C(25) 
U(IJ) .0, 0.02000 = C(24) TO CU(55) 
U(IJ) .0, 0.02000 = C(25) TO N(26) 
U(IJ) .0, 0.02000 = C(25) TO CU(55) 
U(IJ) .0, 0.02000 = N(26) TO C(27) 
U(IJ) .0, 0.02000 = N(26) TO CU(55) 
U(IJ) .0, 0.02000 = C(124) TO C(125) 
U(IJ) .0, 0.02000 = C(124) TO N(123) 
U(IJ) .0, 0.02000 = C(125) TO N(126) 
U(IJ) .0, 0.02000 = N(126) TO C(127) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;