Synthesis of upper rim-double-bridged calix[4]arenes bearing seven membered rings and related compounds
Tlustý, M.; Eigner, V.; Babor, M.; Kohout, M.; Lhoták, P.; RSC Advances 9 (2019) 22017–; doi:10.1039/C9RA05075B

data_7233168
_publ_section_title
;
 Synthesis of upper rim-double-bridged calix[4]arenes bearing seven
 membered rings and related compounds
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              22017
_journal_paper_doi               10.1039/C9RA05075B
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C56 H62 N2 O6'
_chemical_formula_sum            'C56 H62 N2 O6'
_chemical_formula_weight         859.12
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-05-24 deposited with the CCDC.    2019-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8505(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0248(3)
_cell_length_b                   20.0249(4)
_cell_length_c                   40.0398(9)
_cell_measurement_reflns_used    174
_cell_measurement_temperature    180
_cell_measurement_theta_max      48
_cell_measurement_theta_min      4
_cell_volume                     9619.6(4)
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            143628
_diffrn_reflns_theta_full        68.490
_diffrn_reflns_theta_max         68.490
_diffrn_reflns_theta_min         2.212
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680.005
_exptl_crystal_size_max          0.393
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1456
_refine_ls_number_reflns         17623
_refine_ls_number_restraints     491
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.0226242
_refine_ls_shift/su_mean         0.0006887
_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: 
 13.0 21.3 12.1 4.67 0.903 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1537
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1534
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                15514
_reflns_number_total             17685
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.78
_oxford_diffrn_Wilson_scale      231.97
_oxford_refine_ls_r_factor_ref   0.0729
_oxford_refine_ls_scale          0.071762(14)
_oxford_reflns_number_all        17683
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c9ra05075b2.cif
_cod_data_source_block           8b
_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.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7233168
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) 
EQUIVALENCE PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) 
EQUIVALENCE PART(2002, OCC) 
EQUIVALENCE PART(2003, OCC) 
EQUIVALENCE PART(3001, OCC) 
EQUIVALENCE PART(3002, OCC) 
EQUIVALENCE PART(3003, OCC) 
EQUIVALENCE PART(4001, OCC) 
EQUIVALENCE PART(4002, OCC) 
EQUIVALENCE PART(4003, OCC) 
EQUIVALENCE PART(5001, OCC) 
EQUIVALENCE PART(5002, OCC) 
EQUIVALENCE PART(5003, OCC) 
EQUIVALENCE PART(6001, OCC) 
EQUIVALENCE PART(6002, OCC) 
EQUIVALENCE PART(7001, OCC) 
EQUIVALENCE PART(7002, OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,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   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,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) H   ( 343,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 372,X'S) H   ( 371,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 383,X'S) H   ( 382,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) H   (2362,X'S) 
RIDE C   ( 237,X'S) H   (2371,X'S) H   (2372,X'S) 
RIDE C   ( 238,X'S) H   (2382,X'S) H   (2381,X'S) H   (2383,X'S) 
RIDE C   (  40,X'S) H   ( 402,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) H   ( 423,X'S) 
RIDE C   ( 240,X'S) H   (2401,X'S) H   (2402,X'S) 
CONTINUE C   ( 440,X'S) H   (4401,X'S) H   (4402,X'S) 
RIDE C   ( 241,X'S) H   (2412,X'S) H   (2411,X'S) 
RIDE C   ( 242,X'S) H   (2421,X'S) H   (2422,X'S) H   (2423,X'S) 
CONTINUE C   ( 442,X'S) H   (4421,X'S) H   (4423,X'S) H   (4422,X'S) 
RIDE C   ( 441,X'S) H   (4412,X'S) H   (4411,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) 
RIDE C   (  46,X'S) H   ( 462,X'S) H   ( 461,X'S) H   ( 463,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   (  51,X'S) H   ( 511,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE N   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  60,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   ( 102,X'S) H   (1022,X'S) H   (1021,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) H   (1082,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) H   (1142,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   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) 
RIDE C   ( 133,X'S) H   (1332,X'S) H   (1331,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1343,X'S) H   (1342,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) 
RIDE C   ( 137,X'S) H   (1372,X'S) H   (1371,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) H   (1383,X'S) H   (1382,X'S) 
CONTINUE C   ( 538,X'S) H   (5381,X'S) H   (5382,X'S) H   (5383,X'S) 
RIDE C   ( 336,X'S) H   (3361,X'S) H   (3362,X'S) 
RIDE C   ( 337,X'S) H   (3371,X'S) H   (3372,X'S) 
RIDE C   ( 338,X'S) H   (3382,X'S) H   (3381,X'S) H   (3383,X'S) 
RIDE C   ( 536,X'S) H   (5362,X'S) H   (5361,X'S) 
RIDE C   ( 537,X'S) H   (5371,X'S) H   (5372,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) 
RIDE C   ( 141,X'S) H   (1412,X'S) H   (1411,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1423,X'S) H   (1422,X'S) 
RIDE C   ( 340,X'S) H   (3401,X'S) H   (3402,X'S) 
RIDE C   ( 341,X'S) H   (3411,X'S) H   (3412,X'S) 
RIDE C   ( 342,X'S) H   (3422,X'S) H   (3421,X'S) H   (3423,X'S) 
RIDE C   ( 540,X'S) H   (5402,X'S) H   (5401,X'S) 
RIDE C   ( 541,X'S) H   (5411,X'S) H   (5412,X'S) 
RIDE C   ( 542,X'S) H   (5421,X'S) H   (5422,X'S) H   (5423,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) 
RIDE C   ( 145,X'S) H   (1452,X'S) H   (1451,X'S) 
RIDE C   ( 146,X'S) H   (1463,X'S) H   (1461,X'S) H   (1462,X'S) 
RIDE C   ( 344,X'S) H   (3441,X'S) H   (3442,X'S) 
RIDE C   ( 345,X'S) H   (3452,X'S) H   (3451,X'S) 
RIDE C   ( 346,X'S) H   (3461,X'S) H   (3463,X'S) H   (3462,X'S) 
RIDE C   ( 544,X'S) H   (5441,X'S) H   (5442,X'S) 
RIDE C   ( 545,X'S) H   (5451,X'S) H   (5452,X'S) 
RIDE C   ( 546,X'S) H   (5462,X'S) H   (5461,X'S) H   (5463,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) 
RIDE C   ( 151,X'S) H   (1511,X'S) 
RIDE C   ( 152,X'S) H   (1521,X'S) 
RIDE N   ( 153,X'S) H   (1531,X'S) 
RIDE C   ( 157,X'S) H   (1571,X'S) 
RIDE C   ( 158,X'S) H   (1581,X'S) 
RIDE C   ( 159,X'S) H   (1591,X'S) 
RIDE C   ( 160,X'S) H   (1601,X'S) 
RIDE C   ( 161,X'S) H   (1611,X'S) 
RIDE C   ( 901,X'S) H   (9012,X'S) H   (9011,X'S) H   (9013,X'S) 
RIDE C   ( 902,X'S) H   (9022,X'S) H   (9021,X'S) 
RIDE O   ( 903,X'S) H   (9031,X'S) 
RIDE C   ( 911,X'S) H   (9111,X'S) H   (9112,X'S) H   (9113,X'S) 
RIDE C   ( 912,X'S) H   (9121,X'S) H   (9122,X'S) 
RIDE O   ( 913,X'S) H   (9131,X'S) 
RIDE C   ( 904,X'S) H   (9042,X'S) H   (9041,X'S) H   (9043,X'S) 
CONTINUE C   ( 914,X'S) H   (9142,X'S) H   (9141,X'S) H   (9143,X'S) 
RIDE C   ( 905,X'S) H   (9052,X'S) H   (9051,X'S) 
RIDE C   ( 915,X'S) H   (9152,X'S) H   (9151,X'S) 
RIDE O   ( 916,X'S) H   (9161,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 1.441000 , 0.005000 = O(35) TO C(36) 
DISTANCE 1.525000 , 0.005000 = C(36) TO C(37) 
DISTANCE 1.539000 , 0.005000 = C(37) TO C(38) 
ANGLE 109.000000 , 1.000000 = O(35) TO C(36) TO C(37) 
ANGLE 109.000000 , 1.000000 = C(36) TO C(37) TO C(38) 
DISTANCE 1.441000 , 0.005000 = O(35) TO C(236) 
DISTANCE 1.525000 , 0.005000 = C(236) TO C(237) 
DISTANCE 1.539000 , 0.005000 = C(237) TO C(238) 
ANGLE 109.000000 , 1.000000 = O(35) TO C(236) TO C(237) 
ANGLE 109.000000 , 1.000000 = C(236) TO C(237) TO C(238) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(36) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(37) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(38) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(236) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(237) 
U(IJ)'S  0.0, 0.010000 = O(35) TO C(238) 
SUM 0.0001 PART(1001, OCC) PART(1002, OCC) 
DISTANCE 1.441000 , 0.005000 = O(39) TO C(40) 
DISTANCE 1.525000 , 0.005000 = C(40) TO C(41) 
DISTANCE 1.539000 , 0.005000 = C(41) TO C(42) 
ANGLE 109.000000 , 1.000000 = O(39) TO C(40) TO C(41) 
ANGLE 109.000000 , 1.000000 = C(40) TO C(41) TO C(42) 
DISTANCE 1.441000 , 0.005000 = O(39) TO C(240) 
DISTANCE 1.525000 , 0.005000 = C(240) TO C(241) 
DISTANCE 1.539000 , 0.005000 = C(241) TO C(242) 
ANGLE 109.000000 , 1.000000 = O(39) TO C(240) TO C(241) 
ANGLE 109.000000 , 1.000000 = C(240) TO C(241) TO C(242) 
DISTANCE 1.441000 , 0.005000 = O(39) TO C(440) 
DISTANCE 1.525000 , 0.005000 = C(440) TO C(441) 
DISTANCE 1.539000 , 0.005000 = C(441) TO C(442) 
ANGLE 109.000000 , 1.000000 = O(39) TO C(440) TO C(441) 
ANGLE 109.000000 , 1.000000 = C(440) TO C(441) TO C(442) 
DELU 0.01 PART(2001) PART(2002) PART(2003) 
SIMU 0.04 PART(2001) PART(2002) PART(2003) 
SUM 0.0001 PART(2001, OCC) PART(2002, OCC) PART(2003, OCC) 
DISTANCE 1.441000 , 0.005000 = O(135) TO C(136) 
DISTANCE 1.525000 , 0.005000 = C(136) TO C(137) 
DISTANCE 1.539000 , 0.005000 = C(137) TO C(138) 
ANGLE 109.000000 , 1.000000 = O(135) TO C(136) TO C(137) 
ANGLE 109.000000 , 1.000000 = C(136) TO C(137) TO C(138) 
DISTANCE 1.441000 , 0.005000 = O(135) TO C(336) 
DISTANCE 1.525000 , 0.005000 = C(336) TO C(337) 
DISTANCE 1.539000 , 0.005000 = C(337) TO C(338) 
ANGLE 109.000000 , 1.000000 = O(135) TO C(336) TO C(337) 
ANGLE 109.000000 , 1.000000 = C(336) TO C(337) TO C(338) 
DISTANCE 1.441000 , 0.005000 = O(135) TO C(536) 
DISTANCE 1.525000 , 0.005000 = C(536) TO C(537) 
DISTANCE 1.539000 , 0.005000 = C(537) TO C(538) 
ANGLE 109.000000 , 1.000000 = O(135) TO C(536) TO C(537) 
ANGLE 109.000000 , 1.000000 = C(536) TO C(537) TO C(538) 
DELU 0.01 PART(3001) PART(3002) PART(3003) 
SIMU 0.04 PART(3001) PART(3002) PART(3003) 
SUM 0.0001 PART(3001, OCC) PART(3002, OCC) PART(3003, OCC) 
DISTANCE 1.441000 , 0.005000 = O(139) TO C(140) 
DISTANCE 1.525000 , 0.005000 = C(140) TO C(141) 
DISTANCE 1.539000 , 0.005000 = C(141) TO C(142) 
ANGLE 109.000000 , 1.000000 = O(139) TO C(140) TO C(141) 
ANGLE 109.000000 , 1.000000 = C(140) TO C(141) TO C(142) 
DISTANCE 1.441000 , 0.005000 = O(139) TO C(340) 
DISTANCE 1.525000 , 0.005000 = C(340) TO C(341) 
DISTANCE 1.539000 , 0.005000 = C(341) TO C(342) 
ANGLE 109.000000 , 1.000000 = O(139) TO C(340) TO C(341) 
ANGLE 109.000000 , 1.000000 = C(340) TO C(341) TO C(342) 
DISTANCE 1.441000 , 0.005000 = O(139) TO C(540) 
DISTANCE 1.525000 , 0.005000 = C(540) TO C(541) 
DISTANCE 1.539000 , 0.005000 = C(541) TO C(542) 
ANGLE 109.000000 , 1.000000 = O(139) TO C(540) TO C(541) 
ANGLE 109.000000 , 1.000000 = C(540) TO C(541) TO C(542) 
DELU 0.01 PART(4001) PART(4002) PART(4003) 
SIMU 0.04 PART(4001) PART(4002) PART(4003) 
SUM 0.0001 PART(4001, OCC) PART(4002, OCC) PART(4003, OCC) 
DISTANCE 1.441000 , 0.005000 = O(143) TO C(144) 
DISTANCE 1.525000 , 0.005000 = C(144) TO C(145) 
DISTANCE 1.539000 , 0.005000 = C(145) TO C(146) 
ANGLE 109.000000 , 1.000000 = O(143) TO C(144) TO C(145) 
ANGLE 109.000000 , 1.000000 = C(144) TO C(145) TO C(146) 
DISTANCE 1.441000 , 0.005000 = O(143) TO C(344) 
DISTANCE 1.525000 , 0.005000 = C(344) TO C(345) 
DISTANCE 1.539000 , 0.005000 = C(345) TO C(346) 
ANGLE 109.000000 , 1.000000 = O(143) TO C(344) TO C(345) 
ANGLE 109.000000 , 1.000000 = C(344) TO C(345) TO C(346) 
DISTANCE 1.441000 , 0.005000 = O(143) TO C(544) 
DISTANCE 1.525000 , 0.005000 = C(544) TO C(545) 
DISTANCE 1.539000 , 0.005000 = C(545) TO C(546) 
ANGLE 109.000000 , 1.000000 = O(143) TO C(544) TO C(545) 
ANGLE 109.000000 , 1.000000 = C(544) TO C(545) TO C(546) 
DELU 0.01 PART(5001) PART(5002) PART(5003) 
SIMU 0.04 PART(5001) PART(5002) PART(5003) 
SUM 0.0001 PART(5001, OCC) PART(5002, OCC) PART(5003, OCC) 
U(IJ)'S  0.0, 0.010000 = O(131) TO C(134) 
U(IJ)'S  0.0, 0.001000 = C(240) TO C(440) 
U(IJ)'S  0.0, 0.001000 = C(242) TO C(442) 
U(IJ)'S  0.0, 0.001000 = C(140) TO C(340) 
U(IJ)'S  0.0, 0.001000 = C(140) TO C(540) 
U(IJ)'S  0.0, 0.010000 = C(904) TO C(914) 
DISTANCE 1.492000 , 0.005000 = C(901) TO C(902) 
DISTANCE 1.422000 , 0.005000 = C(902) TO O(903) 
ANGLE 107.000000 , 1.000000 = C(901) TO C(902) TO O(903) 
DISTANCE 1.492000 , 0.005000 = C(911) TO C(912) 
DISTANCE 1.422000 , 0.005000 = C(912) TO O(913) 
ANGLE 107.000000 , 1.000000 = C(911) TO C(912) TO O(913) 
DELU 0.01 PART(6001) PART(6002) 
SIMU 0.04 PART(6001) PART(6002) 
SUM 0.0001 PART(6001, OCC) PART(6002, OCC) 
DISTANCE 1.492000 , 0.005000 = C(904) TO C(905) 
DISTANCE 1.422000 , 0.005000 = C(905) TO O(906) 
ANGLE 107.000000 , 1.000000 = C(904) TO C(905) TO O(906) 
DISTANCE 1.492000 , 0.005000 = C(914) TO C(915) 
DISTANCE 1.422000 , 0.005000 = C(915) TO O(916) 
ANGLE 107.000000 , 1.000000 = C(914) TO C(915) TO O(916) 
DELU 0.01 PART(7001) PART(7002) 
SIMU 0.04 PART(7001) PART(7002) 
SUM 0.0001 PART(7001, OCC) PART(7002, OCC) 
END                                                                             
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