Inherently chiral phosphonatocavitands as artificial chemo- and enantio-selective receptors of natural ammoniums.
Vachon, Jérôme; Harthong, Steven; Jeanneau, Erwann; Aronica, Christophe; Vanthuyne, Nicolas; Roussel, Christian; Dutasta, Jean-Pierre; Organic & biomolecular chemistry 9 (2011) 5086–5091; doi:10.1039/c1ob05194f

data_7151919
_publ_section_related_literature
;
?
;
_publ_section_title
;
 Inherently chiral phosphonatocavitands as artificial chemo- and
 enantio-selective receptors of natural ammoniums.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5086
_journal_page_last               5091
_journal_paper_doi               10.1039/c1ob05194f
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C96 H124 O10 P4 S2'
_chemical_formula_sum            'C96 H124 O10 P4 S2'
_chemical_formula_weight         1626.06
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-04-07
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 106.020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3380(10)
_cell_length_b                   34.567(3)
_cell_length_c                   18.529(2)
_cell_measurement_reflns_used    5802
_cell_measurement_temperature    110
_cell_measurement_theta_max      66.7112
_cell_measurement_theta_min      3.4497
_cell_volume                     8826.7(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_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      110
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            64964
_diffrn_reflns_theta_full        67.347
_diffrn_reflns_theta_max         67.347
_diffrn_reflns_theta_min         3.466
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0720
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         15406
_refine_ls_number_restraints     2369
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.1298
_refine_ls_shift/su_max          0.0048619
_refine_ls_shift/su_mean         0.0001094
_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:
0.216E+04 0.335E+04 0.169E+04 407.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2950
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2950
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              40
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                10766
_reflns_number_total             15413
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.63
_oxford_diffrn_Wilson_scale      0.36
_oxford_refine_ls_r_factor_ref   0.1591
_oxford_refine_ls_scale          2.136(16)
_oxford_reflns_number_all        15406
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 1
_cod_data_source_file            c1ob05194f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7151919
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 8,X'S) H ( 81,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 19,X'S) H ( 191,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 28,X'S) H ( 281,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)
RIDE C ( 32,X'S) H ( 321,X'S) H ( 322,X'S)
RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S)
RIDE C ( 34,X'S) H ( 341,X'S) H ( 342,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 C ( 37,X'S) H ( 371,X'S) H ( 372,X'S)
RIDE C ( 38,X'S) H ( 381,X'S) H ( 382,X'S)
RIDE C ( 39,X'S) H ( 391,X'S) H ( 392,X'S) H ( 393,X'S)
RIDE C ( 41,X'S) H ( 411,X'S)
RIDE C ( 43,X'S) H ( 431,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
RIDE C ( 47,X'S) H ( 471,X'S)
RIDE C ( 49,X'S) H ( 491,X'S)
RIDE C ( 51,X'S) H ( 511,X'S)
RIDE C ( 52,X'S) H ( 521,X'S) H ( 522,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)
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) H ( 623,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)
RIDE C ( 69,X'S) H ( 691,X'S) H ( 692,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 ( 73,X'S) H ( 731,X'S) H ( 732,X'S) H ( 733,X'S)
RIDE C ( 74,X'S) H ( 741,X'S) H ( 742,X'S)
RIDE C ( 75,X'S) H ( 751,X'S) H ( 752,X'S)
RIDE C ( 76,X'S) H ( 761,X'S) H ( 762,X'S)
RIDE C ( 77,X'S) H ( 771,X'S) H ( 772,X'S)
RIDE C ( 78,X'S) H ( 781,X'S) H ( 782,X'S)
RIDE C ( 79,X'S) H ( 791,X'S) H ( 792,X'S)
RIDE C ( 80,X'S) H ( 801,X'S) H ( 802,X'S)
RIDE C ( 81,X'S) H ( 811,X'S) H ( 812,X'S)
RIDE C ( 82,X'S) H ( 821,X'S) H ( 822,X'S)
RIDE C ( 83,X'S) H ( 831,X'S) H ( 832,X'S)
RIDE C ( 84,X'S) H ( 841,X'S) H ( 842,X'S) H ( 843,X'S)
RIDE C ( 86,X'S) H ( 861,X'S)
RIDE C ( 87,X'S) H ( 871,X'S)
RIDE C ( 88,X'S) H ( 881,X'S)
RIDE C ( 89,X'S) H ( 891,X'S)
RIDE C ( 90,X'S) H ( 901,X'S)
RIDE C ( 94,X'S) H ( 941,X'S)
RIDE C ( 95,X'S) H ( 951,X'S)
RIDE C ( 96,X'S) H ( 961,X'S)
RIDE C ( 97,X'S) H ( 971,X'S)
RIDE C ( 98,X'S) H ( 981,X'S)
RIDE C ( 101,X'S) H (1011,X'S)
RIDE C ( 102,X'S) H (1021,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 C ( 107,X'S) H (1071,X'S)
RIDE C ( 108,X'S) H (1081,X'S)
RIDE C ( 109,X'S) H (1091,X'S)
RIDE C ( 110,X'S) H (1101,X'S)
RIDE C ( 111,X'S) H (1111,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(74) TO C(43)
DISTANCE 1.550000 , 0.010000 = C(47) TO C(63)
DISTANCE 1.550000 , 0.010000 = C(28) TO C(29)
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)
DISTANCE 1.550000 , 0.010000 = C(68) TO C(69)
DISTANCE 1.550000 , 0.010000 = C(69) TO C(70)
DISTANCE 1.550000 , 0.010000 = C(70) TO C(71)
DISTANCE 1.550000 , 0.010000 = C(71) TO C(72)
DISTANCE 1.550000 , 0.010000 = C(72) TO C(73)
DISTANCE 1.550000 , 0.010000 = C(75) TO C(76)
DISTANCE 1.550000 , 0.010000 = C(76) TO C(77)
DISTANCE 1.550000 , 0.010000 = C(77) TO C(78)
DISTANCE 1.550000 , 0.010000 = C(78) TO C(79)
DISTANCE 1.550000 , 0.010000 = C(79) TO C(80)
DISTANCE 1.550000 , 0.010000 = C(80) TO C(81)
DISTANCE 1.550000 , 0.010000 = C(81) TO C(82)
DISTANCE 1.550000 , 0.010000 = C(82) TO C(83)
DISTANCE 1.550000 , 0.010000 = C(83) TO C(84)
DISTANCE 1.550000 , 0.010000 = C(29) TO C(30)
DISTANCE 1.550000 , 0.010000 = C(30) TO C(31)
DISTANCE 1.550000 , 0.010000 = C(31) TO C(32)
DISTANCE 1.550000 , 0.010000 = C(32) TO C(33)
DISTANCE 1.550000 , 0.010000 = C(33) TO C(34)
DISTANCE 1.550000 , 0.005000 = C(34) TO C(35)
DISTANCE 1.550000 , 0.010000 = C(35) TO C(36)
DISTANCE 1.550000 , 0.010000 = C(36) TO C(37)
DISTANCE 1.550000 , 0.010000 = C(37) TO C(38)
DISTANCE 1.550000 , 0.010000 = C(38) TO C(39)
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(60) TO C(61)
DISTANCE 1.550000 , 0.010000 = C(61) TO C(62)
ANGLE 109.000000 , 0.500000 = C(30) TO C(31) TO C(32)
ANGLE 109.000000 , 0.500000 = C(31) TO C(32) TO C(33)
ANGLE 109.000000 , 0.500000 = C(32) TO C(33) TO C(34)
ANGLE 109.000000 , 0.500000 = C(33) TO C(34) TO C(35)
ANGLE 109.000000 , 0.500000 = C(34) TO C(35) TO C(36)
ANGLE 109.000000 , 0.500000 = C(35) TO C(36) TO C(37)
ANGLE 109.000000 , 0.500000 = C(36) TO C(37) TO C(38)
ANGLE 109.000000 , 0.500000 = C(37) TO C(38) TO C(39)
ANGLE 109.000000 , 0.500000 = C(64) TO C(65) TO C(66)
ANGLE 109.000000 , 0.500000 = C(65) TO C(66) TO C(67)
ANGLE 109.000000 , 0.500000 = C(66) TO C(67) TO C(68)
ANGLE 109.000000 , 0.500000 = C(67) TO C(68) TO C(69)
ANGLE 109.000000 , 0.500000 = C(68) TO C(69) TO C(70)
ANGLE 109.000000 , 0.500000 = C(69) TO C(70) TO C(71)
ANGLE 109.000000 , 0.500000 = C(70) TO C(71) TO C(72)
ANGLE 109.000000 , 0.500000 = C(71) TO C(72) TO C(73)
REM DELU START (DO NOT REMOVE THIS LINE)
VIBR .0, 0.00100 = C(3) TO C(4)
VIBR .0, 0.00100 = C(3) TO C(8)
VIBR .0, 0.00200 = C(8) TO C(4)
VIBR .0, 0.00100 = C(4) TO C(5)
VIBR .0, 0.00100 = C(4) TO C(28)
VIBR .0, 0.00200 = C(5) TO C(3)
VIBR .0, 0.00200 = C(28) TO C(3)
VIBR .0, 0.00200 = C(28) TO C(5)
VIBR .0, 0.00100 = C(5) TO C(6)
VIBR .0, 0.00200 = C(6) TO C(4)
VIBR .0, 0.00100 = C(6) TO C(7)
VIBR .0, 0.00100 = C(6) TO C(51)
VIBR .0, 0.00200 = C(7) TO C(5)
VIBR .0, 0.00200 = C(51) TO C(5)
VIBR .0, 0.00200 = C(51) TO C(7)
VIBR .0, 0.00100 = C(7) TO C(8)
VIBR .0, 0.00200 = C(8) TO C(6)
VIBR .0, 0.00200 = C(3) TO C(7)
VIBR .0, 0.00100 = C(12) TO C(13)
VIBR .0, 0.00100 = C(12) TO C(50)
VIBR .0, 0.00200 = C(50) TO C(13)
VIBR .0, 0.00100 = C(13) TO C(14)
VIBR .0, 0.00200 = C(14) TO C(12)
VIBR .0, 0.00100 = C(14) TO C(48)
VIBR .0, 0.00200 = C(48) TO C(13)
VIBR .0, 0.00100 = C(18) TO C(19)
VIBR .0, 0.00100 = C(18) TO C(46)
VIBR .0, 0.00200 = C(46) TO C(19)
VIBR .0, 0.00100 = C(19) TO C(20)
VIBR .0, 0.00200 = C(20) TO C(18)
VIBR .0, 0.00100 = C(20) TO C(44)
VIBR .0, 0.00200 = C(44) TO C(19)
VIBR .0, 0.00100 = C(24) TO C(25)
VIBR .0, 0.00100 = C(24) TO C(41)
VIBR .0, 0.00200 = C(41) TO C(25)
VIBR .0, 0.00100 = C(25) TO C(26)
VIBR .0, 0.00100 = C(25) TO C(43)
VIBR .0, 0.00200 = C(26) TO C(24)
VIBR .0, 0.00200 = C(43) TO C(24)
VIBR .0, 0.00200 = C(43) TO C(26)
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, 0.00100 = C(27) TO C(40)
VIBR .0, 0.00200 = C(28) TO C(26)
VIBR .0, 0.00200 = C(40) TO C(26)
VIBR .0, 0.00200 = C(40) TO C(28)
VIBR .0, 0.00100 = C(28) TO C(29)
VIBR .0, 0.00200 = C(4) TO C(27)
VIBR .0, 0.00200 = C(29) TO C(27)
VIBR .0, 0.00200 = C(29) TO C(4)
VIBR .0, 0.00100 = C(29) TO C(30)
VIBR .0, 0.00200 = C(30) TO C(28)
VIBR .0, 0.00100 = C(30) TO C(31)
VIBR .0, 0.00200 = C(31) TO C(29)
VIBR .0, 0.00100 = C(31) TO C(32)
VIBR .0, 0.00200 = C(32) TO C(30)
VIBR .0, 0.00100 = C(32) TO C(33)
VIBR .0, 0.00200 = C(33) TO C(31)
VIBR .0, 0.00100 = C(33) TO C(34)
VIBR .0, 0.00200 = C(34) TO C(32)
VIBR .0, 0.00100 = C(34) TO C(35)
VIBR .0, 0.00200 = C(35) TO C(33)
VIBR .0, 0.00100 = C(35) TO C(36)
VIBR .0, 0.00200 = C(36) TO C(34)
VIBR .0, 0.00100 = C(36) TO C(37)
VIBR .0, 0.00200 = C(37) TO C(35)
VIBR .0, 0.00100 = C(37) TO C(38)
VIBR .0, 0.00200 = C(38) TO C(36)
VIBR .0, 0.00100 = C(38) TO C(39)
VIBR .0, 0.00200 = C(39) TO C(37)
VIBR .0, 0.00100 = C(40) TO C(41)
VIBR .0, 0.00200 = C(41) TO C(27)
VIBR .0, 0.00200 = C(24) TO C(40)
VIBR .0, 0.00100 = C(43) TO C(44)
VIBR .0, 0.00100 = C(43) TO C(74)
VIBR .0, 0.00200 = C(44) TO C(25)
VIBR .0, 0.00200 = C(74) TO C(25)
VIBR .0, 0.00200 = C(74) TO C(44)
VIBR .0, 0.00100 = C(44) TO C(45)
VIBR .0, 0.00200 = C(20) TO C(43)
VIBR .0, 0.00200 = C(45) TO C(43)
VIBR .0, 0.00200 = C(45) TO C(20)
VIBR .0, 0.00100 = C(45) TO C(46)
VIBR .0, 0.00200 = C(46) TO C(44)
VIBR .0, 0.00100 = C(46) TO C(47)
VIBR .0, 0.00200 = C(18) TO C(45)
VIBR .0, 0.00200 = C(47) TO C(45)
VIBR .0, 0.00200 = C(47) TO C(18)
VIBR .0, 0.00100 = C(47) TO C(48)
VIBR .0, 0.00100 = C(47) TO C(63)
VIBR .0, 0.00200 = C(48) TO C(46)
VIBR .0, 0.00200 = C(63) TO C(46)
VIBR .0, 0.00200 = C(63) TO C(48)
VIBR .0, 0.00100 = C(48) TO C(49)
VIBR .0, 0.00200 = C(14) TO C(47)
VIBR .0, 0.00200 = C(49) TO C(47)
VIBR .0, 0.00200 = C(49) TO C(14)
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(49) TO C(12)
VIBR .0, 0.00200 = C(51) TO C(12)
VIBR .0, 0.00200 = C(51) TO C(49)
VIBR .0, 0.00100 = C(51) TO C(52)
VIBR .0, 0.00200 = C(50) TO C(6)
VIBR .0, 0.00200 = C(52) TO C(6)
VIBR .0, 0.00200 = C(52) TO C(50)
VIBR .0, 0.00100 = C(52) TO C(53)
VIBR .0, 0.00200 = C(53) TO C(51)
VIBR .0, 0.00100 = C(53) TO C(54)
VIBR .0, 0.00200 = C(54) TO C(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(60) TO C(61)
VIBR .0, 0.00200 = C(61) TO C(59)
VIBR .0, 0.00100 = C(61) TO C(62)
VIBR .0, 0.00200 = C(62) TO C(60)
VIBR .0, 0.00100 = C(63) TO C(64)
VIBR .0, 0.00200 = C(64) TO C(47)
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(68) TO C(69)
VIBR .0, 0.00200 = C(69) TO C(67)
VIBR .0, 0.00100 = C(69) TO C(70)
VIBR .0, 0.00200 = C(70) TO C(68)
VIBR .0, 0.00100 = C(70) TO C(71)
VIBR .0, 0.00200 = C(71) TO C(69)
VIBR .0, 0.00100 = C(71) TO C(72)
VIBR .0, 0.00200 = C(72) TO C(70)
VIBR .0, 0.00100 = C(72) TO C(73)
VIBR .0, 0.00200 = C(73) TO C(71)
VIBR .0, 0.00100 = C(74) TO C(75)
VIBR .0, 0.00200 = C(75) TO C(43)
VIBR .0, 0.00100 = C(75) TO C(76)
VIBR .0, 0.00200 = C(76) TO C(74)
VIBR .0, 0.00100 = C(76) TO C(77)
VIBR .0, 0.00200 = C(77) TO C(75)
VIBR .0, 0.00100 = C(77) TO C(78)
VIBR .0, 0.00200 = C(78) TO C(76)
VIBR .0, 0.00100 = C(78) TO C(79)
VIBR .0, 0.00200 = C(79) TO C(77)
VIBR .0, 0.00100 = C(79) TO C(80)
VIBR .0, 0.00200 = C(80) TO C(78)
VIBR .0, 0.00100 = C(80) TO C(81)
VIBR .0, 0.00200 = C(81) TO C(79)
VIBR .0, 0.00100 = C(81) TO C(82)
VIBR .0, 0.00200 = C(82) TO C(80)
VIBR .0, 0.00100 = C(82) TO C(83)
VIBR .0, 0.00200 = C(83) TO C(81)
VIBR .0, 0.00100 = C(83) TO C(84)
VIBR .0, 0.00200 = C(84) TO C(82)
VIBR .0, 0.00100 = C(85) TO C(86)
VIBR .0, 0.00100 = C(85) TO C(90)
VIBR .0, 0.00200 = C(90) TO C(86)
VIBR .0, 0.00100 = C(86) TO C(87)
VIBR .0, 0.00200 = C(87) TO C(85)
VIBR .0, 0.00100 = C(87) TO C(88)
VIBR .0, 0.00200 = C(88) TO C(86)
VIBR .0, 0.00100 = C(88) TO C(89)
VIBR .0, 0.00200 = C(89) TO C(87)
VIBR .0, 0.00100 = C(89) TO C(90)
VIBR .0, 0.00200 = C(90) TO C(88)
VIBR .0, 0.00200 = C(85) TO C(89)
VIBR .0, 0.00100 = C(93) TO C(94)
VIBR .0, 0.00100 = C(93) TO C(98)
VIBR .0, 0.00200 = C(98) TO C(94)
VIBR .0, 0.00100 = C(94) TO C(95)
VIBR .0, 0.00200 = C(95) TO C(93)
VIBR .0, 0.00100 = C(95) TO C(96)
VIBR .0, 0.00200 = C(96) TO C(94)
VIBR .0, 0.00100 = C(96) TO C(97)
VIBR .0, 0.00200 = C(97) TO C(95)
VIBR .0, 0.00100 = C(97) TO C(98)
VIBR .0, 0.00200 = C(98) TO C(96)
VIBR .0, 0.00200 = C(97) TO C(93)
VIBR .0, 0.00100 = C(100) TO C(101)
VIBR .0, 0.00100 = C(100) TO C(105)
VIBR .0, 0.00200 = C(105) TO C(101)
VIBR .0, 0.00100 = C(101) TO C(102)
VIBR .0, 0.00200 = C(102) TO C(100)
VIBR .0, 0.00100 = C(102) TO C(103)
VIBR .0, 0.00200 = C(103) TO C(101)
VIBR .0, 0.00100 = C(103) TO C(104)
VIBR .0, 0.00200 = C(104) TO C(102)
VIBR .0, 0.00100 = C(104) TO C(105)
VIBR .0, 0.00200 = C(105) TO C(103)
VIBR .0, 0.00200 = C(100) TO C(104)
VIBR .0, 0.00100 = C(106) TO C(107)
VIBR .0, 0.00100 = C(106) TO C(111)
VIBR .0, 0.00200 = C(111) TO C(107)
VIBR .0, 0.00100 = C(107) TO C(108)
VIBR .0, 0.00200 = C(108) TO C(106)
VIBR .0, 0.00100 = C(108) TO C(109)
VIBR .0, 0.00200 = C(109) TO C(107)
VIBR .0, 0.00100 = C(109) TO C(110)
VIBR .0, 0.00200 = C(110) TO C(108)
VIBR .0, 0.00100 = C(110) TO C(111)
VIBR .0, 0.00200 = C(111) TO C(109)
VIBR .0, 0.00200 = C(110) TO C(106)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.01000 = C(3) TO C(4)
U(IJ) .0, 0.01000 = C(3) TO C(8)
U(IJ) .0, 0.01000 = C(4) TO C(5)
U(IJ) .0, 0.01000 = C(4) TO C(28)
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(6) TO C(51)
U(IJ) .0, 0.01000 = C(7) TO C(8)
U(IJ) .0, 0.01000 = C(12) TO C(13)
U(IJ) .0, 0.01000 = C(12) TO C(50)
U(IJ) .0, 0.01000 = C(13) TO C(14)
U(IJ) .0, 0.01000 = C(14) TO C(48)
U(IJ) .0, 0.01000 = C(18) TO C(19)
U(IJ) .0, 0.01000 = C(18) TO C(46)
U(IJ) .0, 0.01000 = C(19) TO C(20)
U(IJ) .0, 0.01000 = C(20) TO C(44)
U(IJ) .0, 0.01000 = C(24) TO C(25)
U(IJ) .0, 0.01000 = C(24) TO C(41)
U(IJ) .0, 0.01000 = C(25) TO C(26)
U(IJ) .0, 0.01000 = C(25) TO C(43)
U(IJ) .0, 0.01000 = C(26) TO C(27)
U(IJ) .0, 0.01000 = C(27) TO C(28)
U(IJ) .0, 0.01000 = C(27) TO C(40)
U(IJ) .0, 0.01000 = C(28) TO C(29)
U(IJ) .0, 0.01000 = C(29) TO C(30)
U(IJ) .0, 0.01000 = C(30) TO C(31)
U(IJ) .0, 0.01000 = C(31) TO C(32)
U(IJ) .0, 0.01000 = C(32) TO C(33)
U(IJ) .0, 0.01000 = C(33) TO C(34)
U(IJ) .0, 0.01000 = C(34) TO C(35)
U(IJ) .0, 0.01000 = C(35) TO C(36)
U(IJ) .0, 0.01000 = C(36) TO C(37)
U(IJ) .0, 0.01000 = C(37) TO C(38)
U(IJ) .0, 0.02000 = C(38) TO C(39)
U(IJ) .0, 0.01000 = C(40) TO C(41)
U(IJ) .0, 0.01000 = C(43) TO C(44)
U(IJ) .0, 0.01000 = C(43) TO C(74)
U(IJ) .0, 0.01000 = C(44) TO C(45)
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(47) TO C(48)
U(IJ) .0, 0.01000 = C(47) TO C(63)
U(IJ) .0, 0.01000 = C(48) TO C(49)
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 C(52)
U(IJ) .0, 0.01000 = C(52) TO C(53)
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, 0.01000 = C(59) TO C(60)
U(IJ) .0, 0.01000 = C(60) TO C(61)
U(IJ) .0, 0.02000 = C(61) TO C(62)
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, 0.01000 = C(67) TO C(68)
U(IJ) .0, 0.01000 = C(68) TO C(69)
U(IJ) .0, 0.01000 = C(69) TO C(70)
U(IJ) .0, 0.01000 = C(70) TO C(71)
U(IJ) .0, 0.01000 = C(71) TO C(72)
U(IJ) .0, 0.02000 = C(72) TO C(73)
U(IJ) .0, 0.01000 = C(74) TO C(75)
U(IJ) .0, 0.01000 = C(75) TO C(76)
U(IJ) .0, 0.01000 = C(76) TO C(77)
U(IJ) .0, 0.01000 = C(77) TO C(78)
U(IJ) .0, 0.01000 = C(78) TO C(79)
U(IJ) .0, 0.01000 = C(79) TO C(80)
U(IJ) .0, 0.01000 = C(80) TO C(81)
U(IJ) .0, 0.01000 = C(81) TO C(82)
U(IJ) .0, 0.01000 = C(82) TO C(83)
U(IJ) .0, 0.02000 = C(83) TO C(84)
U(IJ) .0, 0.01000 = C(85) TO C(86)
U(IJ) .0, 0.01000 = C(85) TO C(90)
U(IJ) .0, 0.01000 = C(86) TO C(87)
U(IJ) .0, 0.01000 = C(87) TO C(88)
U(IJ) .0, 0.01000 = C(88) TO C(89)
U(IJ) .0, 0.01000 = C(89) TO C(90)
U(IJ) .0, 0.01000 = C(93) TO C(94)
U(IJ) .0, 0.01000 = C(93) TO C(98)
U(IJ) .0, 0.01000 = C(94) TO C(95)
U(IJ) .0, 0.01000 = C(95) TO C(96)
U(IJ) .0, 0.01000 = C(96) TO C(97)
U(IJ) .0, 0.01000 = C(97) TO C(98)
U(IJ) .0, 0.01000 = C(100) TO C(101)
U(IJ) .0, 0.01000 = C(100) TO C(105)
U(IJ) .0, 0.01000 = C(101) TO C(102)
U(IJ) .0, 0.01000 = C(102) TO C(103)
U(IJ) .0, 0.01000 = C(103) TO C(104)
U(IJ) .0, 0.01000 = C(104) TO C(105)
U(IJ) .0, 0.01000 = C(106) TO C(107)
U(IJ) .0, 0.01000 = C(106) TO C(111)
U(IJ) .0, 0.01000 = C(107) TO C(108)
U(IJ) .0, 0.01000 = C(108) TO C(109)
U(IJ) .0, 0.01000 = C(109) TO C(110)
U(IJ) .0, 0.01000 = C(110) TO C(111)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
REM SHIFTLIMIT START (DO NOT REMOVE THIS LINE)
LIMIT 0.01000000 U[ISO]
LIMIT 0.01000000 X
LIMIT 0.01000000 Y
LIMIT 0.01000000 Z
LIMIT 0.01000000 U[11]
LIMIT 0.01000000 U[22]
LIMIT 0.01000000 U[33]
LIMIT 0.01000000 U[12]
LIMIT 0.01000000 U[13]
LIMIT 0.01000000 U[23]
LIMIT 0.01000000 OCC
REM SHIFTLIMIT END (DO NOT REMOVE THIS LINE)
DISTANCE 3.00000 , 0.020000 = C(70) TO C(73)
DISTANCE 3.300000 , 0.020000 = C(33) TO C(37)
DISTANCE 3.70000 , 0.020000 = C(34) TO C(71,-2,1,0,1)
DISTANCE 3.70000 , 0.020000 = C(66) TO C(84,-2,1,1,1)
DISTANCE 3.80000 , 0.020000 = C(32) TO C(61,-1,1,2,1)
END
;