Shaping of calix[4]arenes via double bridging of the upper rim
Slavík, Petr; Eigner, Václav; Lhoták, Pavel; CrystEngComm 18 (2016) 4964–; doi:10.1039/C6CE00314A

data_7224459
_publ_section_title
;
 Shaping of calix[4]arenes via double bridging of the upper rim
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4964
_journal_paper_doi               10.1039/C6CE00314A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '3(C54 H56 O6), C H2 Cl2, 6(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C169 H198 Cl2 O26'
_chemical_formula_weight         2716.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2016-02-03 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.6100(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.23816(15)
_cell_length_b                   35.6977(7)
_cell_length_c                   30.7491(4)
_cell_measurement_reflns_used    11980
_cell_measurement_temperature    120
_cell_measurement_theta_max      67
_cell_measurement_theta_min      4
_cell_volume                     14525.4(4)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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      120
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            56843
_diffrn_reflns_theta_full        67.098
_diffrn_reflns_theta_max         67.1
_diffrn_reflns_theta_min         3.131
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5816
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9319
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2184
_refine_ls_number_reflns         25214
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.0156881
_refine_ls_shift/su_mean         0.0003872
_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: 
 878. 0.129E+04 640. 153. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1617
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1616
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              42
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                18841
_reflns_number_total             25340
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.38
_oxford_diffrn_Wilson_scale      3.03
_oxford_refine_ls_r_factor_ref   0.1143
_oxford_refine_ls_scale          1.164(2)
_oxford_reflns_number_all        25220
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c6ce00314a2.cif
_cod_data_source_block           9_PE473
_cod_depositor_comments
'Adding full bibliography for 7224456--7224459.cif.'
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7224459
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) PART(2002, OCC) 
EQUIVALENCE PART(3001, OCC) PART(3002, OCC) 
EQUIVALENCE PART(4001, OCC) PART(4002, OCC) 
EQUIVALENCE PART(5001, OCC) PART(5002, OCC) 
EQUIVALENCE PART(6001, OCC) PART(6002, OCC) 
EQUIVALENCE PART(7001, OCC) PART(7002, OCC) 
EQUIVALENCE PART(8001, OCC) PART(8002, OCC) 
EQUIVALENCE PART(9001, OCC) PART(9002, OCC) 
EQUIVALENCE PART(10001, OCC) PART(10002, OCC) 
EQUIVALENCE PART(11001, OCC) PART(11002, OCC) 
EQUIVALENCE PART(12001, OCC) PART(12002, OCC) 
EQUIVALENCE PART(13001, OCC) PART(13002, OCC) 
EQUIVALENCE PART(14001, OCC) PART(14002, OCC) 
EQUIVALENCE PART(15001, OCC) PART(15002, OCC) 
EQUIVALENCE PART(16001, OCC) PART(16002, OCC) 
EQUIVALENCE PART(17001, OCC) PART(17002, OCC) 
WEIGHT -1 PART(1002, OCC) 
WEIGHT -1 PART(2002, OCC) 
WEIGHT -1 PART(3002, OCC) 
WEIGHT -1 PART(4002, OCC) 
WEIGHT -1 PART(5002, OCC) 
WEIGHT -1 PART(6002, OCC) 
WEIGHT -1 PART(7002, OCC) 
WEIGHT -1 PART(8002, OCC) 
WEIGHT -1 PART(9002, OCC) 
WEIGHT -1 PART(10002, OCC) 
WEIGHT -1 PART(11002, OCC) 
WEIGHT -1 PART(12002, OCC) 
WEIGHT -1 PART(13002, OCC) 
WEIGHT -1 PART(14002, OCC) 
WEIGHT -1 PART(15002, OCC) 
WEIGHT -1 PART(16002, OCC) 
WEIGHT -1 PART(17002, 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   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,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 O   (  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   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) 
RIDE O   (  38,X'S) H   ( 381,X'S) 
RIDE C   (  40,X'S) H   ( 401,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) 
RIDE C   (  47,X'S) H   ( 472,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 483,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   ( 346,X'S) H   (3461,X'S) H   (3462,X'S) 
RIDE C   ( 347,X'S) H   (3471,X'S) H   (3472,X'S) 
RIDE C   ( 348,X'S) H   (3481,X'S) H   (3483,X'S) H   (3482,X'S) 
RIDE C   (  50,X'S) H   ( 502,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) 
RIDE C   (  52,X'S) H   ( 523,X'S) H   ( 522,X'S) H   ( 521,X'S) 
RIDE C   ( 350,X'S) H   (3502,X'S) H   (3501,X'S) 
RIDE C   ( 351,X'S) H   (3512,X'S) H   (3511,X'S) 
RIDE C   ( 352,X'S) H   (3521,X'S) H   (3522,X'S) H   (3523,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   ( 563,X'S) H   ( 562,X'S) 
RIDE C   ( 354,X'S) H   (3542,X'S) H   (3541,X'S) 
RIDE C   ( 355,X'S) H   (3552,X'S) H   (3551,X'S) 
RIDE C   ( 356,X'S) H   (3563,X'S) H   (3561,X'S) H   (3562,X'S) 
RIDE C   (  58,X'S) H   ( 582,X'S) H   ( 581,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   ( 603,X'S) H   ( 602,X'S) 
RIDE C   ( 358,X'S) H   (3582,X'S) H   (3581,X'S) 
RIDE C   ( 359,X'S) H   (3591,X'S) H   (3592,X'S) 
RIDE C   ( 360,X'S) H   (3603,X'S) H   (3602,X'S) H   (3601,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   (1142,X'S) H   (1141,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,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 O   ( 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 C   ( 134,X'S) H   (1341,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) 
RIDE O   ( 138,X'S) H   (1381,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) 
RIDE C   ( 141,X'S) H   (1411,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) 
RIDE C   ( 146,X'S) H   (1462,X'S) H   (1461,X'S) 
RIDE C   ( 147,X'S) H   (1471,X'S) H   (1472,X'S) 
RIDE C   ( 148,X'S) H   (1482,X'S) H   (1483,X'S) H   (1481,X'S) 
RIDE C   ( 150,X'S) H   (1501,X'S) H   (1502,X'S) 
RIDE C   ( 151,X'S) H   (1511,X'S) H   (1512,X'S) 
RIDE C   ( 152,X'S) H   (1521,X'S) H   (1522,X'S) H   (1523,X'S) 
RIDE C   ( 450,X'S) H   (4501,X'S) H   (4502,X'S) 
RIDE C   ( 451,X'S) H   (4511,X'S) H   (4512,X'S) 
RIDE C   ( 452,X'S) H   (4521,X'S) H   (4523,X'S) H   (4522,X'S) 
RIDE C   ( 154,X'S) H   (1542,X'S) H   (1541,X'S) 
RIDE C   ( 155,X'S) H   (1552,X'S) H   (1551,X'S) 
RIDE C   ( 156,X'S) H   (1563,X'S) H   (1561,X'S) H   (1562,X'S) 
RIDE C   ( 454,X'S) H   (4541,X'S) H   (4542,X'S) 
RIDE C   ( 455,X'S) H   (4551,X'S) H   (4552,X'S) 
RIDE C   ( 456,X'S) H   (4562,X'S) H   (4563,X'S) H   (4561,X'S) 
RIDE C   ( 158,X'S) H   (1582,X'S) H   (1581,X'S) 
RIDE C   ( 159,X'S) H   (1591,X'S) H   (1592,X'S) 
RIDE C   ( 160,X'S) H   (1602,X'S) H   (1603,X'S) H   (1601,X'S) 
RIDE C   ( 458,X'S) H   (4581,X'S) H   (4582,X'S) 
RIDE C   ( 459,X'S) H   (4591,X'S) H   (4592,X'S) 
RIDE C   ( 460,X'S) H   (4601,X'S) H   (4602,X'S) H   (4603,X'S) 
RIDE C   ( 202,X'S) H   (2021,X'S) H   (2022,X'S) 
RIDE C   ( 204,X'S) H   (2041,X'S) 
RIDE C   ( 205,X'S) H   (2051,X'S) 
RIDE C   ( 208,X'S) H   (2081,X'S) H   (2082,X'S) 
RIDE C   ( 211,X'S) H   (2111,X'S) 
RIDE C   ( 212,X'S) H   (2121,X'S) 
RIDE C   ( 214,X'S) H   (2142,X'S) H   (2141,X'S) 
RIDE C   ( 216,X'S) H   (2161,X'S) 
RIDE C   ( 217,X'S) H   (2171,X'S) 
RIDE C   ( 220,X'S) H   (2201,X'S) H   (2202,X'S) 
RIDE C   ( 223,X'S) H   (2231,X'S) 
RIDE C   ( 224,X'S) H   (2241,X'S) 
RIDE O   ( 230,X'S) H   (2301,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) 
RIDE C   ( 233,X'S) H   (2331,X'S) 
RIDE C   ( 234,X'S) H   (2341,X'S) 
RIDE C   ( 235,X'S) H   (2351,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) 
RIDE O   ( 238,X'S) H   (2381,X'S) 
RIDE C   ( 240,X'S) H   (2401,X'S) 
RIDE C   ( 241,X'S) H   (2411,X'S) 
RIDE C   ( 242,X'S) H   (2421,X'S) 
RIDE C   ( 243,X'S) H   (2431,X'S) 
RIDE C   ( 244,X'S) H   (2441,X'S) 
RIDE C   ( 246,X'S) H   (2462,X'S) H   (2461,X'S) 
RIDE C   ( 247,X'S) H   (2471,X'S) H   (2472,X'S) 
RIDE C   ( 248,X'S) H   (2482,X'S) H   (2481,X'S) H   (2483,X'S) 
CONTINUE C   ( 548,X'S) H   (5483,X'S) H   (5481,X'S) H   (5482,X'S) 
RIDE C   ( 546,X'S) H   (5462,X'S) H   (5461,X'S) 
RIDE C   ( 547,X'S) H   (5472,X'S) H   (5471,X'S) 
RIDE C   ( 250,X'S) H   (2501,X'S) H   (2502,X'S) 
RIDE C   ( 251,X'S) H   (2511,X'S) H   (2512,X'S) 
RIDE C   ( 252,X'S) H   (2521,X'S) H   (2523,X'S) H   (2522,X'S) 
CONTINUE C   ( 552,X'S) H   (5523,X'S) H   (5521,X'S) H   (5522,X'S) 
RIDE C   ( 550,X'S) H   (5502,X'S) H   (5501,X'S) 
RIDE C   ( 551,X'S) H   (5511,X'S) H   (5512,X'S) 
RIDE C   ( 254,X'S) H   (2541,X'S) H   (2542,X'S) 
CONTINUE C   ( 554,X'S) H   (5542,X'S) H   (5541,X'S) 
RIDE C   ( 255,X'S) H   (2551,X'S) H   (2552,X'S) 
RIDE C   ( 256,X'S) H   (2561,X'S) H   (2562,X'S) H   (2563,X'S) 
RIDE C   ( 555,X'S) H   (5551,X'S) H   (5552,X'S) 
RIDE C   ( 556,X'S) H   (5562,X'S) H   (5561,X'S) H   (5563,X'S) 
RIDE C   ( 258,X'S) H   (2582,X'S) H   (2581,X'S) 
CONTINUE C   ( 558,X'S) H   (5581,X'S) H   (5582,X'S) 
RIDE C   ( 259,X'S) H   (2592,X'S) H   (2591,X'S) 
RIDE C   ( 260,X'S) H   (2603,X'S) H   (2601,X'S) H   (2602,X'S) 
RIDE C   ( 559,X'S) H   (5592,X'S) H   (5591,X'S) 
RIDE C   ( 560,X'S) H   (5601,X'S) H   (5602,X'S) H   (5603,X'S) 
RIDE C   ( 701,X'S) H   (7011,X'S) H   (7012,X'S) H   (7013,X'S) 
CONTINUE C   ( 801,X'S) H   (8012,X'S) H   (8011,X'S) H   (8013,X'S) 
RIDE O   ( 702,X'S) H   (7021,X'S) 
RIDE O   ( 802,X'S) H   (8021,X'S) 
RIDE C   ( 703,X'S) H   (7031,X'S) H   (7032,X'S) H   (7033,X'S) 
CONTINUE C   ( 803,X'S) H   (8031,X'S) H   (8032,X'S) H   (8033,X'S) 
RIDE O   ( 704,X'S) H   (7041,X'S) 
RIDE O   ( 804,X'S) H   (8041,X'S) 
RIDE C   ( 705,X'S) H   (7051,X'S) H   (7052,X'S) H   (7053,X'S) 
CONTINUE C   ( 805,X'S) H   (8051,X'S) H   (8052,X'S) H   (8053,X'S) 
RIDE O   ( 706,X'S) H   (7061,X'S) 
RIDE O   ( 806,X'S) H   (8061,X'S) 
RIDE C   ( 707,X'S) H   (7071,X'S) H   (7072,X'S) H   (7073,X'S) 
RIDE O   ( 708,X'S) H   (7081,X'S) 
RIDE C   ( 807,X'S) H   (8071,X'S) H   (8072,X'S) H   (8073,X'S) 
RIDE O   ( 808,X'S) H   (8081,X'S) 
RIDE C   ( 709,X'S) H   (7091,X'S) H   (7092,X'S) H   (7093,X'S) 
RIDE O   ( 710,X'S) H   (7101,X'S) 
RIDE C   ( 809,X'S) H   (8091,X'S) H   (8092,X'S) H   (8093,X'S) 
RIDE O   ( 810,X'S) H   (8101,X'S) 
RIDE C   ( 901,X'S) H   (9011,X'S) H   (9012,X'S) 
RIDE C   ( 911,X'S) H   (9111,X'S) H   (9112,X'S) 
RIDE O   ( 904,X'S) H   (9041,X'S) H   (9042,X'S) 
RIDE O   ( 908,X'S) H   (9082,X'S) H   (9081,X'S) 
RIDE C   ( 914,X'S) H   (9141,X'S) H   (9142,X'S) H   (9143,X'S) 
RIDE O   ( 915,X'S) H   (9151,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 1.480000 , 0.005000 = O(45) TO C(46) 
DISTANCE 1.510000 , 0.005000 = C(46) TO C(47) 
DISTANCE 1.540000 , 0.005000 = C(47) TO C(48) 
ANGLE 109.000000 , 1.000000 = O(45) TO C(46) TO C(47) 
ANGLE 109.000000 , 1.000000 = C(46) TO C(47) TO C(48) 
DISTANCE 1.480000 , 0.005000 = O(45) TO C(346) 
DISTANCE 1.510000 , 0.005000 = C(346) TO C(347) 
DISTANCE 1.540000 , 0.005000 = C(347) TO C(348) 
ANGLE 109.000000 , 1.000000 = O(45) TO C(346) TO C(347) 
ANGLE 109.000000 , 1.000000 = C(346) TO C(347) TO C(348) 
U(IJ)'S  0.0, 0.001000 = C(46) TO C(346) 
U(IJ)'S  0.0, 0.010000 = C(47) TO C(347) 
U(IJ)'S  0.0, 0.010000 = C(48) TO C(348) 
DISTANCE 1.480000 , 0.005000 = O(49) TO C(50) 
DISTANCE 1.510000 , 0.005000 = C(50) TO C(51) 
DISTANCE 1.540000 , 0.005000 = C(51) TO C(52) 
ANGLE 109.000000 , 1.000000 = O(49) TO C(50) TO C(51) 
ANGLE 109.000000 , 1.000000 = C(50) TO C(51) TO C(52) 
DISTANCE 1.480000 , 0.005000 = O(49) TO C(350) 
DISTANCE 1.510000 , 0.005000 = C(350) TO C(351) 
DISTANCE 1.540000 , 0.005000 = C(351) TO C(352) 
ANGLE 109.000000 , 1.000000 = O(49) TO C(350) TO C(351) 
ANGLE 109.000000 , 1.000000 = C(350) TO C(351) TO C(352) 
U(IJ)'S  0.0, 0.001000 = C(50) TO C(350) 
U(IJ)'S  0.0, 0.010000 = C(51) TO C(351) 
U(IJ)'S  0.0, 0.001000 = C(52) TO C(352) 
DISTANCE 1.480000 , 0.005000 = O(53) TO C(54) 
DISTANCE 1.510000 , 0.005000 = C(54) TO C(55) 
DISTANCE 1.540000 , 0.005000 = C(55) TO C(56) 
ANGLE 109.000000 , 1.000000 = O(53) TO C(54) TO C(55) 
ANGLE 109.000000 , 1.000000 = C(54) TO C(55) TO C(56) 
DISTANCE 1.480000 , 0.005000 = O(53) TO C(354) 
DISTANCE 1.510000 , 0.005000 = C(354) TO C(355) 
DISTANCE 1.540000 , 0.005000 = C(355) TO C(356) 
ANGLE 109.000000 , 1.000000 = O(53) TO C(354) TO C(355) 
ANGLE 109.000000 , 1.000000 = C(354) TO C(355) TO C(356) 
U(IJ)'S  0.0, 0.001000 = C(54) TO C(354) 
U(IJ)'S  0.0, 0.010000 = C(55) TO C(355) 
U(IJ)'S  0.0, 0.010000 = C(56) TO C(356) 
DISTANCE 1.480000 , 0.005000 = O(57) TO C(58) 
DISTANCE 1.510000 , 0.005000 = C(58) TO C(59) 
DISTANCE 1.540000 , 0.005000 = C(59) TO C(60) 
ANGLE 109.000000 , 1.000000 = O(57) TO C(58) TO C(59) 
ANGLE 109.000000 , 1.000000 = C(58) TO C(59) TO C(60) 
DISTANCE 1.480000 , 0.005000 = O(57) TO C(358) 
DISTANCE 1.510000 , 0.005000 = C(358) TO C(359) 
DISTANCE 1.540000 , 0.005000 = C(359) TO C(360) 
ANGLE 109.000000 , 1.000000 = O(57) TO C(358) TO C(359) 
ANGLE 109.000000 , 1.000000 = C(358) TO C(359) TO C(360) 
U(IJ)'S  0.0, 0.010000 = O(57) TO C(358) 
U(IJ)'S  0.0, 0.001000 = C(58) TO C(358) 
U(IJ)'S  0.0, 0.010000 = C(59) TO C(359) 
U(IJ)'S  0.0, 0.001000 = C(60) TO C(360) 
DISTANCE 1.480000 , 0.005000 = O(149) TO C(150) 
DISTANCE 1.510000 , 0.005000 = C(150) TO C(151) 
DISTANCE 1.540000 , 0.005000 = C(151) TO C(152) 
ANGLE 109.000000 , 1.000000 = O(149) TO C(150) TO C(151) 
ANGLE 109.000000 , 1.000000 = C(150) TO C(151) TO C(152) 
DISTANCE 1.480000 , 0.005000 = O(149) TO C(450) 
DISTANCE 1.510000 , 0.005000 = C(450) TO C(451) 
DISTANCE 1.540000 , 0.005000 = C(451) TO C(452) 
ANGLE 109.000000 , 1.000000 = O(149) TO C(450) TO C(451) 
ANGLE 109.000000 , 1.000000 = C(450) TO C(451) TO C(452) 
U(IJ)'S  0.0, 0.001000 = C(150) TO C(450) 
U(IJ)'S  0.0, 0.001000 = C(151) TO C(451) 
U(IJ)'S  0.0, 0.020000 = C(152) TO C(452) 
DISTANCE 1.480000 , 0.005000 = O(153) TO C(154) 
DISTANCE 1.510000 , 0.005000 = C(154) TO C(155) 
DISTANCE 1.540000 , 0.005000 = C(155) TO C(156) 
ANGLE 109.000000 , 1.000000 = O(153) TO C(154) TO C(155) 
ANGLE 109.000000 , 1.000000 = C(154) TO C(155) TO C(156) 
DISTANCE 1.480000 , 0.005000 = O(153) TO C(454) 
DISTANCE 1.510000 , 0.005000 = C(454) TO C(455) 
DISTANCE 1.540000 , 0.005000 = C(455) TO C(456) 
ANGLE 109.000000 , 1.000000 = O(153) TO C(454) TO C(455) 
ANGLE 109.000000 , 1.000000 = C(454) TO C(455) TO C(456) 
U(IJ)'S  0.0, 0.001000 = C(154) TO C(454) 
U(IJ)'S  0.0, 0.001000 = C(155) TO C(455) 
U(IJ)'S  0.0, 0.020000 = C(156) TO C(456) 
DISTANCE 1.480000 , 0.005000 = O(157) TO C(158) 
DISTANCE 1.510000 , 0.005000 = C(158) TO C(159) 
DISTANCE 1.540000 , 0.005000 = C(159) TO C(160) 
ANGLE 109.000000 , 1.000000 = O(157) TO C(158) TO C(159) 
ANGLE 109.000000 , 1.000000 = C(158) TO C(159) TO C(160) 
DISTANCE 1.480000 , 0.005000 = O(157) TO C(458) 
DISTANCE 1.510000 , 0.005000 = C(458) TO C(459) 
DISTANCE 1.540000 , 0.005000 = C(459) TO C(460) 
ANGLE 109.000000 , 1.000000 = O(157) TO C(458) TO C(459) 
ANGLE 109.000000 , 1.000000 = C(458) TO C(459) TO C(460) 
U(IJ)'S  0.0, 0.001000 = C(158) TO C(458) 
U(IJ)'S  0.0, 0.010000 = C(159) TO C(459) 
U(IJ)'S  0.0, 0.001000 = C(160) TO C(460) 
DISTANCE 1.480000 , 0.005000 = O(245) TO C(246) 
DISTANCE 1.510000 , 0.005000 = C(246) TO C(247) 
DISTANCE 1.540000 , 0.005000 = C(247) TO C(248) 
ANGLE 109.000000 , 1.000000 = O(245) TO C(246) TO C(247) 
ANGLE 109.000000 , 1.000000 = C(246) TO C(247) TO C(248) 
DISTANCE 1.480000 , 0.005000 = O(245) TO C(546) 
DISTANCE 1.510000 , 0.005000 = C(546) TO C(547) 
DISTANCE 1.540000 , 0.005000 = C(547) TO C(548) 
ANGLE 109.000000 , 1.000000 = O(245) TO C(546) TO C(547) 
ANGLE 109.000000 , 1.000000 = C(546) TO C(547) TO C(548) 
U(IJ)'S  0.0, 0.001000 = C(246) TO C(546) 
U(IJ)'S  0.0, 0.010000 = C(247) TO C(547) 
U(IJ)'S  0.0, 0.001000 = C(248) TO C(548) 
DISTANCE 1.480000 , 0.005000 = O(249) TO C(250) 
DISTANCE 1.510000 , 0.005000 = C(250) TO C(251) 
DISTANCE 1.540000 , 0.005000 = C(251) TO C(252) 
ANGLE 109.000000 , 1.000000 = O(249) TO C(250) TO C(251) 
ANGLE 109.000000 , 1.000000 = C(250) TO C(251) TO C(252) 
DISTANCE 1.480000 , 0.005000 = O(249) TO C(550) 
DISTANCE 1.510000 , 0.005000 = C(550) TO C(551) 
DISTANCE 1.540000 , 0.005000 = C(551) TO C(552) 
ANGLE 109.000000 , 1.000000 = O(249) TO C(550) TO C(551) 
ANGLE 109.000000 , 1.000000 = C(550) TO C(551) TO C(552) 
U(IJ)'S  0.0, 0.010000 = C(250) TO C(550) 
U(IJ)'S  0.0, 0.010000 = C(251) TO C(551) 
U(IJ)'S  0.0, 0.001000 = C(252) TO C(552) 
DISTANCE 1.480000 , 0.005000 = O(253) TO C(254) 
DISTANCE 1.510000 , 0.005000 = C(254) TO C(255) 
DISTANCE 1.540000 , 0.005000 = C(255) TO C(256) 
ANGLE 109.000000 , 1.000000 = O(253) TO C(254) TO C(255) 
ANGLE 109.000000 , 1.000000 = C(254) TO C(255) TO C(256) 
DISTANCE 1.480000 , 0.005000 = O(253) TO C(554) 
DISTANCE 1.510000 , 0.005000 = C(554) TO C(555) 
DISTANCE 1.540000 , 0.005000 = C(555) TO C(556) 
ANGLE 109.000000 , 1.000000 = O(253) TO C(554) TO C(555) 
ANGLE 109.000000 , 1.000000 = C(554) TO C(555) TO C(556) 
U(IJ)'S  0.0, 0.010000 = O(253) TO C(254) 
U(IJ)'S  0.0, 0.010000 = O(253) TO C(256) 
U(IJ)'S  0.0, 0.001000 = C(254) TO C(554) 
U(IJ)'S  0.0, 0.010000 = C(255) TO C(555) 
U(IJ)'S  0.0, 0.010000 = C(256) TO C(556) 
DISTANCE 1.480000 , 0.005000 = O(257) TO C(258) 
DISTANCE 1.510000 , 0.005000 = C(258) TO C(259) 
DISTANCE 1.540000 , 0.005000 = C(259) TO C(260) 
ANGLE 109.000000 , 1.000000 = O(257) TO C(258) TO C(259) 
ANGLE 109.000000 , 1.000000 = C(258) TO C(259) TO C(260) 
DISTANCE 1.480000 , 0.005000 = O(257) TO C(558) 
DISTANCE 1.510000 , 0.005000 = C(558) TO C(559) 
DISTANCE 1.540000 , 0.005000 = C(559) TO C(560) 
ANGLE 109.000000 , 1.000000 = O(257) TO C(558) TO C(559) 
ANGLE 109.000000 , 1.000000 = C(558) TO C(559) TO C(560) 
U(IJ)'S  0.0, 0.001000 = C(258) TO C(558) 
U(IJ)'S  0.0, 0.001000 = C(259) TO C(559) 
U(IJ)'S  0.0, 0.010000 = C(260) TO C(560) 
DISTANCE 1.420000 , 0.005000 = C(701) TO O(702) 
DISTANCE 1.420000 , 0.005000 = C(801) TO O(802) 
U(IJ)'S  0.0, 0.001000 = C(701) TO C(801) 
DISTANCE 1.420000 , 0.005000 = C(703) TO O(704) 
DISTANCE 1.420000 , 0.005000 = C(803) TO O(804) 
U(IJ)'S  0.0, 0.001000 = C(703) TO C(803) 
DISTANCE 1.420000 , 0.005000 = C(705) TO O(706) 
DISTANCE 1.420000 , 0.005000 = C(805) TO O(806) 
U(IJ)'S  0.0, 0.001000 = C(705) TO C(805) 
U(IJ)'S  0.0, 0.010000 = C(705) TO O(706) 
DISTANCE 1.420000 , 0.005000 = C(707) TO O(708) 
DISTANCE 1.420000 , 0.005000 = C(807) TO O(808) 
U(IJ)'S  0.0, 0.010000 = C(707) TO C(807) 
U(IJ)'S  0.0, 0.010000 = O(708) TO O(808) 
DISTANCE 1.420000 , 0.005000 = C(709) TO O(710) 
DISTANCE 1.420000 , 0.005000 = C(809) TO O(810) 
U(IJ)'S  0.0, 0.001000 = C(709) TO C(809) 
U(IJ)'S  0.0, 0.010000 = O(710) TO O(810) 
DISTANCE 1.770000 , 0.005000 = C(901) TO CL(902) 
DISTANCE 1.770000 , 0.005000 = C(901) TO CL(903) 
ANGLE 111.000000 , 1.000000 = CL(902) TO C(901) TO CL(903) 
DISTANCE 1.770000 , 0.005000 = C(911) TO CL(912) 
DISTANCE 1.770000 , 0.005000 = C(911) TO CL(913) 
ANGLE 111.000000 , 1.000000 = CL(912) TO C(911) TO CL(913) 
U(IJ)'S  0.0, 0.001000 = C(901) TO C(911) 
U(IJ)'S  0.0, 0.001000 = CL(902) TO CL(912) 
U(IJ)'S  0.0, 0.001000 = CL(903) TO CL(913) 
END                                                                             
;