Two-dimensional frameworks built from Single-Molecule Magnets
Katsenis, Athanassios D.; Inglis, Ross; Prescimone, Alessandro; Brechin, Euan K.; Papaefstathiou, Giannis S.; CrystEngComm 14 (2012) 1216–; doi:10.1039/c2ce06536c

data_7207278
_publ_section_title
;
 Two-dimensional frameworks built from Single-Molecule Magnets
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1216
_journal_paper_doi               10.1039/c2ce06536c
_journal_volume                  14
_journal_year                    2012
_chemical_compound_source        'TKI173A sample'
_chemical_formula_moiety         'C83.70 H100.80 Mn9 N9 O42.20'
_chemical_formula_sum            'C83.7 H100.8 Mn9 N9 O42.2'
_chemical_formula_weight         2402.52
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-10-28
_audit_creation_method           CRYSTALS_ver_14.23
_cell_angle_alpha                101.659(2)
_cell_angle_beta                 101.396(2)
_cell_angle_gamma                96.649(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7534(4)
_cell_length_b                   16.3686(4)
_cell_length_c                   22.2983(6)
_cell_measurement_reflns_used    15226
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.1065
_cell_measurement_theta_min      2.0757
_cell_volume                     5101.3(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42686
_diffrn_reflns_theta_full        66.665
_diffrn_reflns_theta_max         73.259
_diffrn_reflns_theta_min         2.077
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.542
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2459.200
_exptl_crystal_recrystallization_method
;
Slow evaporation of a methanol solution
;
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
This equates to 82 electrons per formula unit that could be assigned as
4 MeOH and 1H2O molecules
;
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8617
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         12543
_refine_ls_number_restraints     948
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.0011231
_refine_ls_shift/su_mean         0.0000686
_refine_ls_structure_factor_coef F
_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:
5.14 -27.0 -4.17
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0160
_refine_ls_wR_factor_gt          0.0128
_refine_ls_wR_factor_ref         0.0128
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                12543
_reflns_number_total             19808
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.37
_oxford_diffrn_Wilson_scale      0.31
_oxford_refine_ls_r_factor_ref   0.0744
_oxford_refine_ls_scale          1.8120(18)
_oxford_reflns_number_all        19763
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'eb0063 in P-1'
_cod_data_source_file            c2ce06536c.txt
_cod_data_source_block           eb0063
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
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_cell_volume        5101.3(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C83.70 H100.80 Mn9 N9 O42.20'
_cod_database_code               7207278
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S
CONT MN(1, U'S) UNTIL MN(9)
CONT O(1, U[ISO])
CONT O(2, U'S) UNTIL O(3)
CONT O(4, U[ISO]) UNTIL O(6)
CONT O(7, U'S) UNTIL N(111)
CONT C(1, U[ISO])
CONT C(2, U'S) UNTIL C(6)
CONT C(7, U[ISO]) UNTIL C(11)
CONT C(12, U'S) UNTIL C(18)
CONT C(19, U[ISO])
CONT C(22, U'S)
CONT C(23, U[ISO])
CONT C(24, U'S) UNTIL C(63)
CONT C(64, U[ISO]) UNTIL C(67)
CONT C(68, U'S) UNTIL C(89)
CONT C(91, U[ISO]) UNTIL C(95)
CONT C(96, U'S) UNTIL C(129)
GROUP C(1) C(23) C(91) C(93) C(94) C(95) H(941) H(951) H(931) H(231)
RIDE O ( 1,X'S) H ( 10,X'S)
RIDE O ( 3,X'S) H ( 30,X'S)
RIDE O ( 4,X'S) H ( 40,X'S)
RIDE O ( 5,X'S) H ( 54,X'S) H ( 55,X'S)
RIDE O ( 6,X'S) H ( 600,X'S)
RIDE O ( 45,X'S) H ( 450,X'S)
RIDE O ( 57,X'S) H ( 570,X'S)
RIDE O ( 97,X'S) H ( 974,X'S) H ( 975,X'S)
RIDE O ( 109,X'S) H (1090,X'S)
RIDE O ( 120,X'S) H (1200,X'S)
RIDE O ( 122,X'S) H (1224,X'S) H (1225,X'S)
RIDE O ( 128,X'S) H (1280,X'S)
RIDE C ( 2,X'S) H ( 21,X'S) H ( 22,X'S) H ( 23,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S) H ( 62,X'S) H ( 63,X'S)
RIDE C ( 7,X'S) H ( 711,X'S) H ( 712,X'S) H ( 713,X'S)
RIDE C ( 8,X'S) H ( 811,X'S) H ( 812,X'S) H ( 813,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 10,X'S) H ( 101,X'S) H ( 102,X'S) H ( 103,X'S)
RIDE C ( 11,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 ( 16,X'S) H ( 161,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)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 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 ( 46,X'S) H ( 461,X'S) H ( 462,X'S) H ( 463,X'S)
RIDE C ( 49,X'S) H ( 491,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE C ( 51,X'S) H ( 511,X'S)
RIDE C ( 52,X'S) H ( 521,X'S)
RIDE C ( 54,X'S) H ( 541,X'S)
RIDE C ( 58,X'S) H ( 581,X'S) H ( 582,X'S) H ( 583,X'S)
RIDE C ( 63,X'S) H ( 631,X'S)
RIDE C ( 64,X'S) H ( 641,X'S)
RIDE C ( 65,X'S) H ( 651,X'S)
RIDE C ( 66,X'S) H ( 661,X'S)
RIDE C ( 67,X'S) H ( 671,X'S)
RIDE C ( 68,X'S) H ( 681,X'S)
RIDE C ( 70,X'S) H ( 701,X'S)
RIDE C ( 82,X'S) H ( 821,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 ( 96,X'S) H ( 961,X'S)
RIDE C ( 101,X'S) H (1011,X'S)
RIDE C ( 105,X'S) H (1051,X'S)
RIDE C ( 106,X'S) H (1061,X'S)
RIDE C ( 107,X'S) H (1071,X'S)
RIDE C ( 108,X'S) H (1081,X'S)
RIDE C ( 112,X'S) H (1121,X'S)
RIDE C ( 116,X'S) H (1161,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)
RIDE C ( 121,X'S) H (1211,X'S) H (1212,X'S) H (1213,X'S)
RIDE C ( 124,X'S) H (1241,X'S)
RIDE C ( 125,X'S) H (1251,X'S)
RIDE C ( 126,X'S) H (1261,X'S)
RIDE C ( 127,X'S) H (1271,X'S)
RIDE C ( 129,X'S) H (1291,X'S) H (1292,X'S) H (1293,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
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, 0.00500 = O(2) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(9) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(9) TO O(2)
VIBR .0, 0.00500 = O(20) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(20) TO O(2)
VIBR .0, 0.00500 = O(20) TO O(9)
VIBR .0, 0.00500 = O(128) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = O(128) TO O(2)
VIBR .0, 0.00500 = O(128) TO O(9)
VIBR .0, 0.00500 = O(128) TO O(20)
VIBR .0, 0.00500 = N(6) TO O(20,-1,1,2,0,1)
VIBR .0, 0.00500 = N(6) TO O(2)
VIBR .0, 0.00500 = N(6) TO O(9)
VIBR .0, 0.00500 = N(6) TO O(20)
VIBR .0, 0.00500 = N(6) TO O(128)
VIBR .0, 0.00500 = O(9) TO O(7)
VIBR .0, 0.00500 = O(115) TO O(7)
VIBR .0, 0.00500 = O(115) TO O(9)
VIBR .0, 0.00500 = O(120) TO O(7)
VIBR .0, 0.00500 = O(120) TO O(9)
VIBR .0, 0.00500 = O(120) TO O(115)
VIBR .0, 0.00500 = O(122) TO O(7)
VIBR .0, 0.00500 = O(122) TO O(9)
VIBR .0, 0.00500 = O(122) TO O(115)
VIBR .0, 0.00500 = O(122) TO O(120)
VIBR .0, 0.00500 = N(111) TO O(7)
VIBR .0, 0.00500 = N(111) TO O(9)
VIBR .0, 0.00500 = N(111) TO O(115)
VIBR .0, 0.00500 = N(111) TO O(120)
VIBR .0, 0.00500 = N(111) TO O(122)
VIBR .0, 0.00500 = O(11) TO O(9)
VIBR .0, 0.00500 = O(21) TO O(9)
VIBR .0, 0.00500 = O(21) TO O(11)
VIBR .0, 0.00500 = O(110) TO O(9)
VIBR .0, 0.00500 = O(110) TO O(11)
VIBR .0, 0.00500 = O(110) TO O(21)
VIBR .0, 0.00500 = N(19) TO O(9)
VIBR .0, 0.00500 = N(19) TO O(11)
VIBR .0, 0.00500 = N(19) TO O(21)
VIBR .0, 0.00500 = N(19) TO O(110)
VIBR .0, 0.00500 = O(28) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(30) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(30) TO O(28)
VIBR .0, 0.00500 = O(33) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(33) TO O(28)
VIBR .0, 0.00500 = O(33) TO O(30)
VIBR .0, 0.00500 = O(40) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = O(40) TO O(28)
VIBR .0, 0.00500 = O(40) TO O(30)
VIBR .0, 0.00500 = O(40) TO O(33)
VIBR .0, 0.00500 = N(36) TO O(30,-1,1,1,1,1)
VIBR .0, 0.00500 = N(36) TO O(28)
VIBR .0, 0.00500 = N(36) TO O(30)
VIBR .0, 0.00500 = N(36) TO O(33)
VIBR .0, 0.00500 = N(36) TO O(40)
VIBR .0, 0.00500 = O(56) TO O(33)
VIBR .0, 0.00500 = O(59) TO O(33)
VIBR .0, 0.00500 = O(59) TO O(56)
VIBR .0, 0.00500 = O(60) TO O(33)
VIBR .0, 0.00500 = O(60) TO O(56)
VIBR .0, 0.00500 = O(60) TO O(59)
VIBR .0, 0.00500 = N(31) TO O(33)
VIBR .0, 0.00500 = N(31) TO O(56)
VIBR .0, 0.00500 = N(31) TO O(59)
VIBR .0, 0.00500 = N(31) TO O(60)
VIBR .0, 0.00500 = O(35) TO O(33)
VIBR .0, 0.00500 = O(45) TO O(33)
VIBR .0, 0.00500 = O(45) TO O(35)
VIBR .0, 0.00500 = O(47) TO O(33)
VIBR .0, 0.00500 = O(47) TO O(35)
VIBR .0, 0.00500 = O(47) TO O(45)
VIBR .0, 0.00500 = O(57) TO O(33)
VIBR .0, 0.00500 = O(57) TO O(35)
VIBR .0, 0.00500 = O(57) TO O(45)
VIBR .0, 0.00500 = O(57) TO O(47)
VIBR .0, 0.00500 = N(55) TO O(33)
VIBR .0, 0.00500 = N(55) TO O(35)
VIBR .0, 0.00500 = N(55) TO O(45)
VIBR .0, 0.00500 = N(55) TO O(47)
VIBR .0, 0.00500 = N(55) TO O(57)
VIBR .0, 0.00500 = O(74) TO O(72)
VIBR .0, 0.00500 = O(85) TO O(72)
VIBR .0, 0.00500 = O(85) TO O(74)
VIBR .0, 0.00500 = O(100) TO O(72)
VIBR .0, 0.00500 = O(100) TO O(74)
VIBR .0, 0.00500 = O(100) TO O(85)
VIBR .0, 0.00500 = N(81) TO O(72)
VIBR .0, 0.00500 = N(81) TO O(74)
VIBR .0, 0.00500 = N(81) TO O(85)
VIBR .0, 0.00500 = N(81) TO O(100)
VIBR .0, 0.00500 = O(76) TO O(74)
VIBR .0, 0.00500 = O(97) TO O(74)
VIBR .0, 0.00500 = O(97) TO O(76)
VIBR .0, 0.00500 = O(109) TO O(74)
VIBR .0, 0.00500 = O(109) TO O(76)
VIBR .0, 0.00500 = O(109) TO O(97)
VIBR .0, 0.00500 = N(99) TO O(74)
VIBR .0, 0.00500 = N(99) TO O(76)
VIBR .0, 0.00500 = N(99) TO O(97)
VIBR .0, 0.00500 = N(99) TO O(109)
VIBR .0, 0.00500 = O(104) TO O(74)
VIBR .0, 0.00500 = O(104) TO O(76)
VIBR .0, 0.00500 = O(104) TO O(97)
VIBR .0, 0.00500 = O(104) TO O(109)
VIBR .0, 0.00500 = O(104) TO N(99)
VIBR .0, 0.00500 = O(74) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(79) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(79) TO O(74)
VIBR .0, 0.00500 = O(80) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(80) TO O(74)
VIBR .0, 0.00500 = O(80) TO O(79)
VIBR .0, 0.00500 = O(90) TO O(80,-1,1,1)
VIBR .0, 0.00500 = O(90) TO O(74)
VIBR .0, 0.00500 = O(90) TO O(79)
VIBR .0, 0.00500 = O(90) TO O(80)
VIBR .0, 0.00500 = N(77) TO O(80,-1,1,1)
VIBR .0, 0.00500 = N(77) TO O(74)
VIBR .0, 0.00500 = N(77) TO O(79)
VIBR .0, 0.00500 = N(77) TO O(80)
VIBR .0, 0.00500 = N(77) TO O(90)
VIBR .0, 0.00200 = O(2) TO C(3)
VIBR .0, 0.00200 = O(7) TO N(6)
VIBR .0, 0.00200 = O(11) TO C(12)
VIBR .0, 0.00200 = O(20) TO N(19)
VIBR .0, 0.00200 = O(21) TO C(22)
VIBR .0, 0.00200 = O(23) TO C(22)
VIBR .0, 0.00200 = O(28) TO C(27)
VIBR .0, 0.00200 = O(30) TO N(31)
VIBR .0, 0.00200 = O(35) TO N(36)
VIBR .0, 0.00200 = O(40) TO C(39)
VIBR .0, 0.00200 = O(45) TO C(46)
VIBR .0, 0.00200 = O(47) TO C(48)
VIBR .0, 0.00200 = O(56) TO N(55)
VIBR .0, 0.00200 = O(57) TO C(58)
VIBR .0, 0.00200 = O(59) TO C(27)
VIBR .0, 0.00200 = O(60) TO C(61)
VIBR .0, 0.00200 = O(72) TO C(71)
VIBR .0, 0.00200 = O(76) TO N(77)
VIBR .0, 0.00200 = O(79) TO C(71)
VIBR .0, 0.00200 = O(80) TO N(81)
VIBR .0, 0.00200 = O(85) TO C(84)
VIBR .0, 0.00200 = O(90) TO C(91)
VIBR .0, 0.00200 = O(100) TO N(99)
VIBR .0, 0.00200 = O(109) TO C(2)
VIBR .0, 0.00200 = O(110) TO N(111)
VIBR .0, 0.00200 = O(115) TO C(114)
VIBR .0, 0.00200 = O(120) TO C(121)
VIBR .0, 0.00200 = O(128) TO C(129)
VIBR .0, 0.00200 = N(6) TO C(5)
VIBR .0, 0.00500 = C(5) TO O(7)
VIBR .0, 0.00200 = N(19) TO C(18)
VIBR .0, 0.00500 = C(18) TO O(20)
VIBR .0, 0.00200 = N(31) TO C(63)
VIBR .0, 0.00500 = C(63) TO O(30)
VIBR .0, 0.00200 = N(36) TO C(37)
VIBR .0, 0.00500 = C(37) TO O(35)
VIBR .0, 0.00200 = N(55) TO C(54)
VIBR .0, 0.00500 = C(54) TO O(56)
VIBR .0, 0.00200 = N(77) TO C(96)
VIBR .0, 0.00500 = C(96) TO O(76)
VIBR .0, 0.00200 = N(81) TO C(82)
VIBR .0, 0.00500 = C(82) TO O(80)
VIBR .0, 0.00200 = N(99) TO C(101)
VIBR .0, 0.00500 = C(101) TO O(100)
VIBR .0, 0.00200 = N(111) TO C(112)
VIBR .0, 0.00500 = C(112) TO O(110)
VIBR .0, 0.00200 = C(3) TO C(4)
VIBR .0, 0.00200 = C(3) TO C(127)
VIBR .0, 0.00500 = C(4) TO O(2)
VIBR .0, 0.00500 = C(127) TO O(2)
VIBR .0, 0.00500 = C(127) TO C(4)
VIBR .0, 0.00200 = C(4) TO C(5)
VIBR .0, 0.00200 = C(4) TO C(124)
VIBR .0, 0.00500 = C(5) TO C(3)
VIBR .0, 0.00500 = C(124) TO C(3)
VIBR .0, 0.00500 = C(124) TO C(5)
VIBR .0, 0.00500 = N(6) TO C(4)
VIBR .0, 0.00200 = C(12) TO C(13)
VIBR .0, 0.00200 = C(12) TO C(17)
VIBR .0, 0.00500 = C(13) TO O(11)
VIBR .0, 0.00500 = C(17) TO O(11)
VIBR .0, 0.00500 = C(17) TO C(13)
VIBR .0, 0.00200 = C(13) TO C(14)
VIBR .0, 0.00200 = C(13) TO C(18)
VIBR .0, 0.00500 = C(14) TO C(12)
VIBR .0, 0.00500 = C(18) TO C(12)
VIBR .0, 0.00500 = C(18) TO C(14)
VIBR .0, 0.00200 = C(14) TO C(15)
VIBR .0, 0.00500 = C(15) TO C(13)
VIBR .0, 0.00200 = C(15) TO C(16)
VIBR .0, 0.00500 = C(16) TO C(14)
VIBR .0, 0.00200 = C(16) TO C(17)
VIBR .0, 0.00500 = C(17) TO C(15)
VIBR .0, 0.00500 = C(16) TO C(12)
VIBR .0, 0.00500 = N(19) TO C(13)
VIBR .0, 0.00200 = C(22) TO C(24)
VIBR .0, 0.00500 = O(23) TO O(21)
VIBR .0, 0.00500 = C(24) TO O(21)
VIBR .0, 0.00500 = C(24) TO O(23)
VIBR .0, 0.00200 = C(24) TO C(25)
VIBR .0, 0.00200 = C(24) TO C(70)
VIBR .0, 0.00500 = C(25) TO C(22)
VIBR .0, 0.00500 = C(70) TO C(22)
VIBR .0, 0.00500 = C(70) TO C(25)
VIBR .0, 0.00200 = C(25) TO C(26)
VIBR .0, 0.00500 = C(26) TO C(24)
VIBR .0, 0.00200 = C(26) TO C(27)
VIBR .0, 0.00200 = C(26) TO C(68)
VIBR .0, 0.00500 = C(27) TO C(25)
VIBR .0, 0.00500 = C(68) TO C(25)
VIBR .0, 0.00500 = C(68) TO C(27)
VIBR .0, 0.00500 = O(59) TO C(26)
VIBR .0, 0.00500 = O(28) TO C(26)
VIBR .0, 0.00500 = O(28) TO O(59)
VIBR .0, 0.00200 = C(37) TO C(38)
VIBR .0, 0.00500 = C(38) TO N(36)
VIBR .0, 0.00200 = C(38) TO C(39)
VIBR .0, 0.00200 = C(38) TO C(44)
VIBR .0, 0.00500 = C(39) TO C(37)
VIBR .0, 0.00500 = C(44) TO C(37)
VIBR .0, 0.00500 = C(44) TO C(39)
VIBR .0, 0.00200 = C(39) TO C(41)
VIBR .0, 0.00500 = O(40) TO C(38)
VIBR .0, 0.00500 = C(41) TO C(38)
VIBR .0, 0.00500 = C(41) TO O(40)
VIBR .0, 0.00200 = C(41) TO C(42)
VIBR .0, 0.00500 = C(42) TO C(39)
VIBR .0, 0.00200 = C(42) TO C(43)
VIBR .0, 0.00500 = C(43) TO C(41)
VIBR .0, 0.00200 = C(43) TO C(44)
VIBR .0, 0.00500 = C(44) TO C(42)
VIBR .0, 0.00500 = C(43) TO C(38)
VIBR .0, 0.00200 = C(48) TO C(49)
VIBR .0, 0.00200 = C(48) TO C(53)
VIBR .0, 0.00500 = C(49) TO O(47)
VIBR .0, 0.00500 = C(53) TO O(47)
VIBR .0, 0.00500 = C(53) TO C(49)
VIBR .0, 0.00200 = C(49) TO C(50)
VIBR .0, 0.00500 = C(50) TO C(48)
VIBR .0, 0.00200 = C(50) TO C(51)
VIBR .0, 0.00500 = C(51) TO C(49)
VIBR .0, 0.00200 = C(51) TO C(52)
VIBR .0, 0.00500 = C(52) TO C(50)
VIBR .0, 0.00200 = C(52) TO C(53)
VIBR .0, 0.00500 = C(53) TO C(51)
VIBR .0, 0.00200 = C(53) TO C(54)
VIBR .0, 0.00500 = C(52) TO C(48)
VIBR .0, 0.00500 = C(54) TO C(48)
VIBR .0, 0.00500 = C(54) TO C(52)
VIBR .0, 0.00500 = N(55) TO C(53)
VIBR .0, 0.00200 = C(61) TO C(62)
VIBR .0, 0.00200 = C(61) TO C(67)
VIBR .0, 0.00500 = C(62) TO O(60)
VIBR .0, 0.00500 = C(67) TO O(60)
VIBR .0, 0.00500 = C(67) TO C(62)
VIBR .0, 0.00200 = C(62) TO C(63)
VIBR .0, 0.00200 = C(62) TO C(64)
VIBR .0, 0.00500 = C(63) TO C(61)
VIBR .0, 0.00500 = C(64) TO C(61)
VIBR .0, 0.00500 = C(64) TO C(63)
VIBR .0, 0.00500 = N(31) TO C(62)
VIBR .0, 0.00200 = C(64) TO C(65)
VIBR .0, 0.00500 = C(65) TO C(62)
VIBR .0, 0.00200 = C(65) TO C(66)
VIBR .0, 0.00500 = C(66) TO C(64)
VIBR .0, 0.00200 = C(66) TO C(67)
VIBR .0, 0.00500 = C(67) TO C(65)
VIBR .0, 0.00500 = C(66) TO C(61)
VIBR .0, 0.00200 = C(68) TO C(69)
VIBR .0, 0.00500 = C(69) TO C(26)
VIBR .0, 0.00200 = C(69) TO C(70)
VIBR .0, 0.00200 = C(69) TO C(71)
VIBR .0, 0.00500 = C(70) TO C(68)
VIBR .0, 0.00500 = C(71) TO C(68)
VIBR .0, 0.00500 = C(71) TO C(70)
VIBR .0, 0.00500 = C(24) TO C(69)
VIBR .0, 0.00500 = O(72) TO C(69)
VIBR .0, 0.00500 = O(79) TO C(69)
VIBR .0, 0.00500 = O(79) TO O(72)
VIBR .0, 0.00200 = C(82) TO C(83)
VIBR .0, 0.00500 = C(83) TO N(81)
VIBR .0, 0.00200 = C(83) TO C(84)
VIBR .0, 0.00200 = C(83) TO C(89)
VIBR .0, 0.00500 = C(84) TO C(82)
VIBR .0, 0.00500 = C(89) TO C(82)
VIBR .0, 0.00500 = C(89) TO C(84)
VIBR .0, 0.00200 = C(84) TO C(86)
VIBR .0, 0.00500 = O(85) TO C(83)
VIBR .0, 0.00500 = C(86) TO C(83)
VIBR .0, 0.00500 = C(86) TO O(85)
VIBR .0, 0.00200 = C(86) TO C(87)
VIBR .0, 0.00500 = C(87) TO C(84)
VIBR .0, 0.00200 = C(87) TO C(88)
VIBR .0, 0.00500 = C(88) TO C(86)
VIBR .0, 0.00200 = C(88) TO C(89)
VIBR .0, 0.00500 = C(89) TO C(87)
VIBR .0, 0.00500 = C(88) TO C(83)
VIBR .0, 0.00200 = C(96) TO C(1)
VIBR .0, 0.00500 = C(1) TO N(77)
VIBR .0, 0.00200 = C(101) TO C(102)
VIBR .0, 0.00500 = C(102) TO N(99)
VIBR .0, 0.00200 = C(102) TO C(103)
VIBR .0, 0.00200 = C(102) TO C(108)
VIBR .0, 0.00500 = C(103) TO C(101)
VIBR .0, 0.00500 = C(108) TO C(101)
VIBR .0, 0.00500 = C(108) TO C(103)
VIBR .0, 0.00200 = C(103) TO O(104)
VIBR .0, 0.00200 = C(103) TO C(105)
VIBR .0, 0.00500 = O(104) TO C(102)
VIBR .0, 0.00500 = C(105) TO C(102)
VIBR .0, 0.00500 = C(105) TO O(104)
VIBR .0, 0.00200 = C(105) TO C(106)
VIBR .0, 0.00500 = C(106) TO C(103)
VIBR .0, 0.00200 = C(106) TO C(107)
VIBR .0, 0.00500 = C(107) TO C(105)
VIBR .0, 0.00200 = C(107) TO C(108)
VIBR .0, 0.00500 = C(108) TO C(106)
VIBR .0, 0.00500 = C(107) TO C(102)
VIBR .0, 0.00200 = C(112) TO C(113)
VIBR .0, 0.00500 = C(113) TO N(111)
VIBR .0, 0.00200 = C(113) TO C(114)
VIBR .0, 0.00200 = C(113) TO C(119)
VIBR .0, 0.00500 = C(114) TO C(112)
VIBR .0, 0.00500 = C(119) TO C(112)
VIBR .0, 0.00500 = C(119) TO C(114)
VIBR .0, 0.00200 = C(114) TO C(116)
VIBR .0, 0.00500 = O(115) TO C(113)
VIBR .0, 0.00500 = C(116) TO C(113)
VIBR .0, 0.00500 = C(116) TO O(115)
VIBR .0, 0.00200 = C(116) TO C(117)
VIBR .0, 0.00500 = C(117) TO C(114)
VIBR .0, 0.00200 = C(117) TO C(118)
VIBR .0, 0.00500 = C(118) TO C(116)
VIBR .0, 0.00200 = C(118) TO C(119)
VIBR .0, 0.00500 = C(119) TO C(117)
VIBR .0, 0.00500 = C(118) TO C(113)
VIBR .0, 0.00200 = C(124) TO C(125)
VIBR .0, 0.00500 = C(125) TO C(4)
VIBR .0, 0.00200 = C(125) TO C(126)
VIBR .0, 0.00500 = C(126) TO C(124)
VIBR .0, 0.00200 = C(126) TO C(127)
VIBR .0, 0.00500 = C(127) TO C(125)
VIBR .0, 0.00500 = C(126) TO C(3)
VIBR .0, 0.00200 = C(91) TO C(1)
VIBR .0, 0.00200 = C(91) TO C(23)
VIBR .0, 0.00500 = C(1) TO O(90)
VIBR .0, 0.00500 = C(23) TO O(90)
VIBR .0, 0.00500 = C(23) TO C(1)
VIBR .0, 0.00200 = C(1) TO C(95)
VIBR .0, 0.00500 = C(91) TO C(96)
VIBR .0, 0.00500 = C(95) TO C(96)
VIBR .0, 0.00500 = C(95) TO C(91)
VIBR .0, 0.00200 = C(95) TO C(94)
VIBR .0, 0.00500 = C(94) TO C(1)
VIBR .0, 0.00200 = C(94) TO C(93)
VIBR .0, 0.00500 = C(93) TO C(95)
VIBR .0, 0.00200 = C(93) TO C(23)
VIBR .0, 0.00500 = C(23) TO C(94)
VIBR .0, 0.00500 = C(91) TO C(93)
VIBR .0, 0.00200 = O(3) TO C(6)
REM DELU END (DO NOT REMOVE THIS LINE)
REM THERMSIM START (DO NOT REMOVE THIS LINE)
U(IJ) .0, 0.04000 = O(2) TO C(3)
U(IJ) .0, 0.04000 = O(7) TO N(6)
U(IJ) .0, 0.04000 = O(11) TO C(12)
U(IJ) .0, 0.04000 = O(20) TO N(19)
U(IJ) .0, 0.04000 = O(21) TO C(22)
U(IJ) .0, 0.08000 = O(23) TO C(22)
U(IJ) .0, 0.04000 = O(28) TO C(27)
U(IJ) .0, 0.04000 = O(30) TO N(31)
U(IJ) .0, 0.04000 = O(35) TO N(36)
U(IJ) .0, 0.04000 = O(40) TO C(39)
U(IJ) .0, 0.08000 = O(45) TO C(46)
U(IJ) .0, 0.04000 = O(47) TO C(48)
U(IJ) .0, 0.04000 = O(56) TO N(55)
U(IJ) .0, 0.08000 = O(57) TO C(58)
U(IJ) .0, 0.04000 = O(59) TO C(27)
U(IJ) .0, 0.04000 = O(60) TO C(61)
U(IJ) .0, 0.04000 = O(72) TO C(71)
U(IJ) .0, 0.04000 = O(76) TO N(77)
U(IJ) .0, 0.04000 = O(79) TO C(71)
U(IJ) .0, 0.04000 = O(80) TO N(81)
U(IJ) .0, 0.04000 = O(85) TO C(84)
U(IJ) .0, 0.04000 = O(90) TO C(91)
U(IJ) .0, 0.04000 = O(100) TO N(99)
U(IJ) .0, 0.08000 = O(109) TO C(2)
U(IJ) .0, 0.04000 = O(110) TO N(111)
U(IJ) .0, 0.04000 = O(115) TO C(114)
U(IJ) .0, 0.08000 = O(120) TO C(121)
U(IJ) .0, 0.08000 = O(128) TO C(129)
U(IJ) .0, 0.04000 = N(6) TO C(5)
U(IJ) .0, 0.04000 = N(19) TO C(18)
U(IJ) .0, 0.04000 = N(31) TO C(63)
U(IJ) .0, 0.04000 = N(36) TO C(37)
U(IJ) .0, 0.04000 = N(55) TO C(54)
U(IJ) .0, 0.04000 = N(77) TO C(96)
U(IJ) .0, 0.04000 = N(81) TO C(82)
U(IJ) .0, 0.04000 = N(99) TO C(101)
U(IJ) .0, 0.04000 = N(111) TO C(112)
U(IJ) .0, 0.04000 = C(3) TO C(4)
U(IJ) .0, 0.04000 = C(3) TO C(127)
U(IJ) .0, 0.04000 = C(4) TO C(5)
U(IJ) .0, 0.04000 = C(4) TO C(124)
U(IJ) .0, 0.04000 = C(12) TO C(13)
U(IJ) .0, 0.04000 = C(12) TO C(17)
U(IJ) .0, 0.04000 = C(13) TO C(14)
U(IJ) .0, 0.04000 = C(13) TO C(18)
U(IJ) .0, 0.04000 = C(14) TO C(15)
U(IJ) .0, 0.04000 = C(15) TO C(16)
U(IJ) .0, 0.04000 = C(16) TO C(17)
U(IJ) .0, 0.04000 = C(22) TO C(24)
U(IJ) .0, 0.04000 = C(24) TO C(25)
U(IJ) .0, 0.04000 = C(24) TO C(70)
U(IJ) .0, 0.04000 = C(25) TO C(26)
U(IJ) .0, 0.04000 = C(26) TO C(27)
U(IJ) .0, 0.04000 = C(26) TO C(68)
U(IJ) .0, 0.04000 = C(37) TO C(38)
U(IJ) .0, 0.04000 = C(38) TO C(39)
U(IJ) .0, 0.04000 = C(38) TO C(44)
U(IJ) .0, 0.04000 = C(39) TO C(41)
U(IJ) .0, 0.04000 = C(41) TO C(42)
U(IJ) .0, 0.04000 = C(42) TO C(43)
U(IJ) .0, 0.04000 = C(43) TO C(44)
U(IJ) .0, 0.04000 = C(48) TO C(49)
U(IJ) .0, 0.04000 = C(48) TO C(53)
U(IJ) .0, 0.04000 = C(49) TO C(50)
U(IJ) .0, 0.04000 = C(50) TO C(51)
U(IJ) .0, 0.04000 = C(51) TO C(52)
U(IJ) .0, 0.04000 = C(52) TO C(53)
U(IJ) .0, 0.04000 = C(53) TO C(54)
U(IJ) .0, 0.04000 = C(61) TO C(62)
U(IJ) .0, 0.04000 = C(61) TO C(67)
U(IJ) .0, 0.04000 = C(62) TO C(63)
U(IJ) .0, 0.04000 = C(62) TO C(64)
U(IJ) .0, 0.04000 = C(64) TO C(65)
U(IJ) .0, 0.04000 = C(65) TO C(66)
U(IJ) .0, 0.04000 = C(66) TO C(67)
U(IJ) .0, 0.04000 = C(68) TO C(69)
U(IJ) .0, 0.04000 = C(69) TO C(70)
U(IJ) .0, 0.04000 = C(69) TO C(71)
U(IJ) .0, 0.04000 = C(82) TO C(83)
U(IJ) .0, 0.04000 = C(83) TO C(84)
U(IJ) .0, 0.04000 = C(83) TO C(89)
U(IJ) .0, 0.04000 = C(84) TO C(86)
U(IJ) .0, 0.04000 = C(86) TO C(87)
U(IJ) .0, 0.04000 = C(87) TO C(88)
U(IJ) .0, 0.04000 = C(88) TO C(89)
U(IJ) .0, 0.04000 = C(96) TO C(1)
U(IJ) .0, 0.04000 = C(101) TO C(102)
U(IJ) .0, 0.04000 = C(102) TO C(103)
U(IJ) .0, 0.04000 = C(102) TO C(108)
U(IJ) .0, 0.04000 = C(103) TO O(104)
U(IJ) .0, 0.04000 = C(103) TO C(105)
U(IJ) .0, 0.04000 = C(105) TO C(106)
U(IJ) .0, 0.04000 = C(106) TO C(107)
U(IJ) .0, 0.04000 = C(107) TO C(108)
U(IJ) .0, 0.04000 = C(112) TO C(113)
U(IJ) .0, 0.04000 = C(113) TO C(114)
U(IJ) .0, 0.04000 = C(113) TO C(119)
U(IJ) .0, 0.04000 = C(114) TO C(116)
U(IJ) .0, 0.04000 = C(116) TO C(117)
U(IJ) .0, 0.04000 = C(117) TO C(118)
U(IJ) .0, 0.04000 = C(118) TO C(119)
U(IJ) .0, 0.04000 = C(124) TO C(125)
U(IJ) .0, 0.04000 = C(125) TO C(126)
U(IJ) .0, 0.04000 = C(126) TO C(127)
U(IJ) .0, 0.04000 = C(91) TO C(1)
U(IJ) .0, 0.04000 = C(91) TO C(23)
U(IJ) .0, 0.04000 = C(1) TO C(95)
U(IJ) .0, 0.04000 = C(95) TO C(94)
U(IJ) .0, 0.04000 = C(94) TO C(93)
U(IJ) .0, 0.04000 = C(93) TO C(23)
U(IJ) .0, 0.08000 = O(3) TO C(6)
REM THERMSIM END (DO NOT REMOVE THIS LINE)
DISTANCE 1.470000 , 0.050000 = O(6) TO C(10)
DISTANCE 1.470000 , 0.050000 = O(1) TO C(7)
DISTANCE 1.470000 , 0.050000 = O(3) TO C(6)
END
;