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_7044343
_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         'C30 H37 Cu N5 O4, 2(Cl O4), 3.19(C2 H3 N)'
_chemical_formula_sum            'C36.37 H46.56 Cl2 Cu N8.19 O12'
_chemical_formula_weight         924.86
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.04330(10)
_cell_length_b                   23.7126(4)
_cell_length_c                   39.6408(5)
_cell_measurement_reflns_used    27894
_cell_measurement_temperature    100
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1
_cell_volume                     8500.6(2)
_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 0.963
_diffrn_measured_fraction_theta_max 0.933
_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  0.091
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            104310
_diffrn_reflns_theta_full        25.115
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         1.940
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3848.606
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile, di-isopropyl ether'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         7312
_refine_ls_number_restraints     1027
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.0007581
_refine_ls_shift/su_mean         0.0000439
_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: 
 0.503E+04 0.843E+04 0.539E+04 0.241E+04 581. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2451
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2451
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              50
_reflns_limit_l_min              0
_reflns_number_gt                6419
_reflns_number_total             8969
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.36
_oxford_diffrn_Wilson_scale      0.20
_oxford_refine_ls_r_factor_ref   0.0939
_oxford_refine_ls_scale          2.63(4)
_oxford_reflns_number_all        7312
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c7dt02832f2.cif
_cod_data_source_block           macrocycle-3-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 b c a '
_cod_original_formula_sum        'C36.37 H46.56 Cl2.00 Cu1 N8.19 O12.00'
_cod_database_code               7044343
_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) 
EQUIVALENCE PART(4001,OCC) PART(4002,OCC) 
WEIGHT -1 PART (4002,OCC) 
EQUIVALENCE PART(5001,OCC) PART(5002,OCC) 
WEIGHT -1 PART (5002,OCC) 
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) H   ( 103,X'S) H   ( 104,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   ( 222,X'S) H   ( 221,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   ( 252,X'S) H   ( 251,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   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) H   ( 433,X'S) 
RIDE C   (  46,X'S) H   ( 462,X'S) H   ( 461,X'S) H   ( 463,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) H   ( 602,X'S) H   ( 603,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 C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  57,X'S) H   ( 572,X'S) H   ( 571,X'S) H   ( 573,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 119,X'S) H   (1192,X'S) H   (1191,X'S) 
RIDE C   ( 115,X'S) H   (1151,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) H   (1112,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 112,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) 
RIDE C(14,U'S) C(114,U'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
SIMU 0.02 C(6) C(7) N(9) C(10) C(11) O(12) C(13) 
SIMU 0.02 C(6) C(7) N(9) C(10) C(111) O(112) C(113) 
DELU 0.01 C(6) C(7) N(9) C(10) C(11) O(12) C(13) 
DELU 0.01 C(6) C(7) N(9) C(10) C(111) O(112) C(113) 
SIMU 0.02 C(13) C(14) C(15) C(16) C(17) C(18) 
SIMU 0.02 C(113) C(114) C(115) C(116) C(117) C(118) 
DELU 0.01 C(13) C(14) C(15) C(16) C(17) C(18) 
DELU 0.01 C(113) C(114) C(115) C(116) C(117) C(118) 
SAME C(10) C(11) O(12) C(13) AND 
CONT C(10) C(111) O(112) C(113) AND 
CONT C(36) C(35) O(34) C(31) 
ANGLE 120,1 = C(18) TO C(13) TO O(12) 
CONT C(118) TO C(113) TO O(112) 
CONT C(14) TO C(13) TO O(12) 
CONT C(114) TO C(113) TO O(112) 
DISTANCE 1.44, 0.02 = C(57) TO C(58) 
DISTANCE 1.14, 0.02 = C(58) TO N(59) 
SAME C(19) C(16) C(15) C(14) C(13) C(18) C(17) AND 
CONT C(19) C(16) C(17) C(18) C(13) C(14) C(15) AND 
CONT C(119) C(116) C(115) C(114) C(113) C(118) C(117) AND 
CONT C(119) C(116) C(117) C(118) C(113) C(114) C(115) AND 
CONT C(27) C(28) C(29) C(30) C(31) C(32) C(33) AND 
CONT C(27) C(28) C(33) C(32) C(31) C(30) C(29) 
SAME C(19) N(20) C(21) C(22) N(23) C(24) C(25) N(26) C(27) AND 
CONT C(27) N(26) C(25) C(24) N(23) C(22) C(21) N(20) C(19) AND 
CONT C(119) N(20) C(21) C(22) N(23) C(24) C(25) N(26) C(27) AND 
CONT C(27) N(26) C(25) C(24) N(23) C(22) C(21) N(20) C(119) 
DISTANCE 0, 0.001 = MEAN CL(52) TO O(53) CL(52) TO O(54) 
CONT CL(52) TO O(55) CL(52) TO O(56) CL(47) TO O(48) 
CONT CL(47) TO O(49) CL(47) TO O(50) CL(47) TO O(51) 
CONT CL(147) TO O(48) CL(147) TO O(49) CL(147) TO O(50) 
CONT CL(147) TO O(151) 
DISTANCE 1.44, 0.01 = CL(52) TO O(53) CL(52) TO O(54) 
CONT CL(52) TO O(55) CL(52) TO O(56) CL(152) TO O(153) 
CONT CL(152) TO O(154) CL(152) TO O(155) CL(152) TO O(156) 
CONT CL(47) TO O(48) CL(47) TO O(49) CL(47) TO O(50) 
CONT CL(47) TO O(51) CL(147) TO O(48) CL(147) TO O(49) 
CONT CL(147) TO O(50) CL(147) TO O(151) 
ANGLE 109.5,1 = O(153) TO CL(152) TO O(154) 
CONT O(153) TO CL(152) TO O(155) O(153) TO CL(152) TO O(156) 
CONT O(154) TO CL(152) TO O(155) O(154) TO CL(152) TO O(156) 
CONT O(155) TO CL(152) TO O(156) 
ANGLE 109.5, 1 = O(151) TO CL(147) TO O(48) 
CONT O(151) TO CL(147) TO O(49) 
CONT O(151) TO CL(147) TO O(50) 
SIMU 0.04 C(57) C(58) N(59) 
DELU 0.01 C(57) C(58) N(59) 
SIMU 0.02 O(53) CL(52) O(54) 
SIMU 0.02 O(53) CL(52) O(55) 
SIMU 0.02 O(53) CL(52) O(56) 
SIMU 0.02 O(54) CL(52) O(55) 
SIMU 0.02 O(54) CL(52) O(56) 
SIMU 0.02 O(55) CL(52) O(56) 
DELU 0.01 O(53) CL(52) O(54) 
DELU 0.01 O(53) CL(52) O(55) 
DELU 0.01 O(53) CL(52) O(56) 
DELU 0.01 O(54) CL(52) O(55) 
DELU 0.01 O(54) CL(52) O(56) 
DELU 0.01 O(55) CL(52) O(56) 
SIMU 0.02 O(153) CL(152) O(154) 
SIMU 0.02 O(153) CL(152) O(155) 
SIMU 0.02 O(153) CL(152) O(156) 
SIMU 0.02 O(154) CL(152) O(155) 
SIMU 0.02 O(154) CL(152) O(156) 
SIMU 0.02 O(155) CL(152) O(156) 
DELU 0.01 O(153) CL(152) O(154) 
DELU 0.01 O(153) CL(152) O(155) 
DELU 0.01 O(153) CL(152) O(156) 
DELU 0.01 O(154) CL(152) O(155) 
DELU 0.01 O(154) CL(152) O(156) 
DELU 0.01 O(155) CL(152) O(156) 
SIMU 0.02 O(48) CL(147) O(49) 
SIMU 0.02 O(48) CL(147) O(50) 
SIMU 0.02 O(48) CL(147) O(151) 
SIMU 0.02 O(49) CL(147) O(50) 
SIMU 0.02 O(49) CL(147) O(151) 
SIMU 0.02 O(50) CL(147) O(151) 
DELU 0.01 O(48) CL(147) O(49) 
DELU 0.01 O(48) CL(147) O(50) 
DELU 0.01 O(48) CL(147) O(151) 
DELU 0.01 O(49) CL(147) O(50) 
DELU 0.01 O(49) CL(147) O(151) 
DELU 0.01 O(50) CL(147) O(151) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = N(9) TO C(10) 
VIBR .0, 0.00200 = C(10) TO C(11) 
VIBR .0, 0.00500 = C(11) TO N(9) 
VIBR .0, 0.00200 = C(10) TO C(111) 
VIBR .0, 0.00500 = C(111) TO N(9) 
VIBR .0, 0.00200 = N(20) TO C(21) 
VIBR .0, 0.00200 = N(20) TO CU(40) 
VIBR .0, 0.00200 = N(20) TO C(19) 
VIBR .0, 0.00500 = CU(40) TO C(21) 
VIBR .0, 0.00500 = C(19) TO C(21) 
VIBR .0, 0.00500 = C(19) TO CU(40) 
VIBR .0, 0.00200 = N(20) TO C(21) 
VIBR .0, 0.00200 = N(20) TO CU(40) 
VIBR .0, 0.00200 = N(20) TO C(119) 
VIBR .0, 0.00500 = CU(40) TO C(21) 
VIBR .0, 0.00500 = C(119) TO C(21) 
VIBR .0, 0.00500 = C(119) TO CU(40) 
VIBR .0, 0.00200 = C(21) TO C(22) 
VIBR .0, 0.00200 = C(21) TO CU(40) 
VIBR .0, 0.00500 = C(22) TO N(20) 
VIBR .0, 0.00500 = CU(40) TO N(20) 
VIBR .0, 0.00500 = CU(40) TO C(22) 
VIBR .0, 0.00200 = C(22) TO N(23) 
VIBR .0, 0.00200 = C(22) TO CU(40) 
VIBR .0, 0.00500 = N(23) TO C(21) 
VIBR .0, 0.00500 = CU(40) TO C(21) 
VIBR .0, 0.00500 = CU(40) TO N(23) 
VIBR .0, 0.00200 = N(23) TO C(24) 
VIBR .0, 0.00200 = N(23) TO CU(40) 
VIBR .0, 0.00500 = C(24) TO C(22) 
VIBR .0, 0.00500 = CU(40) TO C(22) 
VIBR .0, 0.00500 = CU(40) TO C(24) 
VIBR .0, 0.00200 = C(24) TO C(25) 
VIBR .0, 0.00200 = C(24) TO CU(40) 
VIBR .0, 0.00500 = C(25) TO N(23) 
VIBR .0, 0.00500 = CU(40) TO N(23) 
VIBR .0, 0.00500 = CU(40) TO C(25) 
VIBR .0, 0.00200 = C(25) TO N(26) 
VIBR .0, 0.00500 = N(26) TO C(24) 
VIBR .0, 0.00200 = N(26) TO C(27) 
VIBR .0, 0.00200 = N(26) TO CU(40) 
VIBR .0, 0.00500 = C(27) TO C(25) 
VIBR .0, 0.00500 = CU(40) TO C(25) 
VIBR .0, 0.00500 = CU(40) TO C(27) 
VIBR .0, 0.00500 = N(26) TO N(20) 
VIBR .0, 0.00500 = N(23) TO N(20) 
VIBR .0, 0.00500 = N(23) TO N(26) 
VIBR .0, 0.00500 = C(22) TO N(20) 
VIBR .0, 0.00500 = C(22) TO N(26) 
VIBR .0, 0.00500 = C(22) TO N(23) 
VIBR .0, 0.00500 = C(24) TO N(20) 
VIBR .0, 0.00500 = C(24) TO N(26) 
VIBR .0, 0.00500 = C(24) TO N(23) 
VIBR .0, 0.00500 = C(24) TO O(48) 
VIBR .0, 0.00500 = C(24) TO C(22) 
VIBR .0, 0.00500 = C(21) TO N(20) 
VIBR .0, 0.00500 = C(21) TO N(26) 
VIBR .0, 0.00500 = C(21) TO N(23) 
VIBR .0, 0.00500 = C(21) TO O(48) 
VIBR .0, 0.00500 = C(21) TO C(22) 
VIBR .0, 0.00500 = C(21) TO C(24) 
VIBR .0, 0.00200 = C(17) TO C(18) 
VIBR .0, 0.00200 = C(17) TO C(16) 
VIBR .0, 0.00500 = C(16) TO C(18) 
VIBR .0, 0.00200 = C(18) TO C(13) 
VIBR .0, 0.00500 = C(13) TO C(17) 
VIBR .0, 0.00200 = C(19) TO C(16) 
VIBR .0, 0.00500 = C(16) TO N(20) 
VIBR .0, 0.00200 = C(16) TO C(15) 
VIBR .0, 0.00500 = C(17) TO C(19) 
VIBR .0, 0.00500 = C(15) TO C(19) 
VIBR .0, 0.00500 = C(15) TO C(17) 
VIBR .0, 0.00200 = C(13) TO C(14) 
VIBR .0, 0.00200 = C(13) TO O(12) 
VIBR .0, 0.00500 = C(14) TO C(18) 
VIBR .0, 0.00500 = O(12) TO C(18) 
VIBR .0, 0.00500 = O(12) TO C(14) 
VIBR .0, 0.00200 = C(14) TO C(15) 
VIBR .0, 0.00500 = C(15) TO C(13) 
VIBR .0, 0.00500 = C(14) TO C(16) 
VIBR .0, 0.00200 = C(113) TO C(118) 
VIBR .0, 0.00200 = C(113) TO O(112) 
VIBR .0, 0.00200 = C(113) TO C(114) 
VIBR .0, 0.00500 = O(112) TO C(118) 
VIBR .0, 0.00500 = C(114) TO C(118) 
VIBR .0, 0.00500 = C(114) TO O(112) 
VIBR .0, 0.00200 = C(118) TO C(117) 
VIBR .0, 0.00500 = C(117) TO C(113) 
VIBR .0, 0.00200 = C(117) TO C(116) 
VIBR .0, 0.00500 = C(116) TO C(118) 
VIBR .0, 0.00200 = C(119) TO C(116) 
VIBR .0, 0.00500 = C(116) TO N(20) 
VIBR .0, 0.00200 = C(116) TO C(115) 
VIBR .0, 0.00500 = C(117) TO C(119) 
VIBR .0, 0.00500 = C(115) TO C(119) 
VIBR .0, 0.00500 = C(115) TO C(117) 
VIBR .0, 0.00200 = C(115) TO C(114) 
VIBR .0, 0.00500 = C(114) TO C(116) 
VIBR .0, 0.00200 = O(112) TO C(111) 
VIBR .0, 0.00500 = C(111) TO C(113) 
VIBR .0, 0.00200 = O(12) TO C(11) 
VIBR .0, 0.00500 = C(11) TO C(13) 
VIBR .0, 0.00500 = O(112) TO C(10) 
VIBR .0, 0.00500 = O(12) TO C(10) 
VIBR .0, 0.00500 = C(115) TO C(113) 
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, 0.00500 = C(33) TO C(27) 
VIBR .0, 0.00500 = C(33) TO C(29) 
VIBR .0, 0.00200 = C(29) TO C(30) 
VIBR .0, 0.00500 = C(30) TO C(28) 
VIBR .0, 0.00200 = C(30) TO C(31) 
VIBR .0, 0.00500 = C(31) TO C(29) 
VIBR .0, 0.00200 = C(31) TO C(32) 
VIBR .0, 0.00500 = C(32) TO C(30) 
VIBR .0, 0.00200 = C(32) TO C(33) 
VIBR .0, 0.00500 = C(33) TO C(31) 
VIBR .0, 0.00500 = C(28) TO C(32) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
REM   THERMSIM   START (DO NOT REMOVE THIS LINE) 
U(IJ) .0, 0.04000 = N(9) TO C(10) 
U(IJ) .0, 0.04000 = C(10) TO C(11) 
U(IJ) .0, 0.04000 = C(10) TO C(111) 
U(IJ) .0, 0.04000 = N(20) TO C(21) 
U(IJ) .0, 0.04000 = N(20) TO CU(40) 
U(IJ) .0, 0.04000 = N(20) TO C(19) 
U(IJ) .0, 0.04000 = N(20) TO C(21) 
U(IJ) .0, 0.04000 = N(20) TO CU(40) 
U(IJ) .0, 0.04000 = N(20) TO C(119) 
U(IJ) .0, 0.04000 = C(21) TO C(22) 
U(IJ) .0, 0.04000 = C(21) TO CU(40) 
U(IJ) .0, 0.04000 = C(22) TO N(23) 
U(IJ) .0, 0.04000 = C(22) TO CU(40) 
U(IJ) .0, 0.04000 = N(23) TO C(24) 
U(IJ) .0, 0.04000 = N(23) TO CU(40) 
U(IJ) .0, 0.04000 = C(24) TO C(25) 
U(IJ) .0, 0.04000 = C(24) TO CU(40) 
U(IJ) .0, 0.04000 = C(25) TO N(26) 
U(IJ) .0, 0.04000 = N(26) TO C(27) 
U(IJ) .0, 0.04000 = N(26) TO CU(40) 
U(IJ) .0, 0.04000 = C(17) TO C(18) 
U(IJ) .0, 0.04000 = C(17) TO C(16) 
U(IJ) .0, 0.04000 = C(18) TO C(13) 
U(IJ) .0, 0.04000 = C(19) TO C(16) 
U(IJ) .0, 0.04000 = C(16) TO C(15) 
U(IJ) .0, 0.04000 = C(13) TO C(14) 
U(IJ) .0, 0.04000 = C(13) TO O(12) 
U(IJ) .0, 0.04000 = C(14) TO C(15) 
U(IJ) .0, 0.04000 = C(113) TO C(118) 
U(IJ) .0, 0.04000 = C(113) TO O(112) 
U(IJ) .0, 0.04000 = C(113) TO C(114) 
U(IJ) .0, 0.04000 = C(118) TO C(117) 
U(IJ) .0, 0.04000 = C(117) TO C(116) 
U(IJ) .0, 0.04000 = C(119) TO C(116) 
U(IJ) .0, 0.04000 = C(116) TO C(115) 
U(IJ) .0, 0.04000 = C(115) TO C(114) 
U(IJ) .0, 0.04000 = O(112) TO C(111) 
U(IJ) .0, 0.04000 = O(12) TO C(11) 
U(IJ) .0, 0.04000 = C(28) TO C(29) 
U(IJ) .0, 0.04000 = C(28) TO C(33) 
U(IJ) .0, 0.04000 = C(29) TO C(30) 
U(IJ) .0, 0.04000 = C(30) TO C(31) 
U(IJ) .0, 0.04000 = C(31) TO C(32) 
U(IJ) .0, 0.04000 = C(32) TO C(33) 
REM   THERMSIM   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;