Effect of structure variations on the quadruplex DNA binding ability of nickel Schiff base complexes.
Davis, Kimberley J.; Assadawi, Nawal M. O.; Pham, Son Q. T.; Birrento, Monica L.; Richardson, Christopher; Beck, Jennifer L.; Willis, Anthony C.; Ralph, Stephen F.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13573–13591; doi:10.1039/c8dt02727g

data_7047529
_publ_section_title
;
 Effect of structure variations on the quadruplex DNA binding ability of
 nickel Schiff base complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13573
_journal_page_last               13591
_journal_paper_doi               10.1039/c8dt02727g
_journal_volume                  47
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_compound_source        ' from U of Wollongong'
_chemical_formula_moiety         'C34 H46 N4 Ni O4, C H Cl3'
_chemical_formula_sum            'C35 H47 Cl3 N4 Ni O4'
_chemical_formula_weight         752.85
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             15-07-21
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                105.604(3)
_cell_angle_beta                 100.863(2)
_cell_angle_gamma                98.646(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1282(2)
_cell_length_b                   11.3329(4)
_cell_length_c                   18.5868(5)
_cell_measurement_reflns_used    10403
_cell_measurement_temperature    150
_cell_measurement_theta_max      72
_cell_measurement_theta_min      4
_cell_volume                     1777.19(10)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2015)'
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb 9 2015,16:26:32)
;
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2008)'
_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      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Supernova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21131
_diffrn_reflns_theta_full        72.391
_diffrn_reflns_theta_max         72.391
_diffrn_reflns_theta_min         4.147
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.215
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb 9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.45
_refine_ls_abs_structure_details
;
The enantiomer has been assigned by reference to an unchanging chiral
centre in the synthetic procedure.
;
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0258
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6997
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.0056653
_refine_ls_shift/su_mean         0.0003190
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.01P)^2^ + 3.96P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1029
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1029
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6628
_reflns_number_total             6997
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.15
_oxford_diffrn_Wilson_scale      0.13
_oxford_refine_ls_r_factor_ref   0.0496
_oxford_refine_ls_scale          2.892(19)
_oxford_reflns_number_all        6997
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'Z:\ral1502SN\Tony_ral1502SN_data At 12: 6 on'
_cod_data_source_file            c8dt02727g2.cif
_cod_data_source_block           ral1502SN
_cod_depositor_comments
'Adding full bibliography for 7047528--7047535.cif.'
_cod_original_sg_symbol_Hall     'P 1 '
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C35 H47 Cl3 N4 Ni1 O4'
_cod_database_code               7047529
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE  NI(1,X'S,U'S) UNTIL C(135) 
EQUIV  NI(1,X) NI(101,X) 
WEIGHT -1 NI(101,X) 
EQUIV  NI(1,Y) NI(101,Y) 
WEIGHT -1 NI(101,Y) 
EQUIV  NI(1,Z) NI(101,Z) 
WEIGHT -1 NI(101,Z) 
EQUIV  NI(1,U[11]) NI(101,U[11]) 
EQUIV  NI(1,U[22]) NI(101,U[22]) 
EQUIV  NI(1,U[33]) NI(101,U[33]) 
EQUIV  NI(1,U[12]) NI(101,U[12]) 
EQUIV  NI(1,U[13]) NI(101,U[13]) 
EQUIV  NI(1,U[23]) NI(101,U[23]) 
EQUIV  CL(1,X) CL(101,X) 
WEIGHT -1 CL(101,X) 
EQUIV  CL(1,Y) CL(101,Y) 
WEIGHT -1 CL(101,Y) 
EQUIV  CL(1,Z) CL(101,Z) 
WEIGHT -1 CL(101,Z) 
EQUIV  CL(1,U[11]) CL(101,U[11]) 
EQUIV  CL(1,U[22]) CL(101,U[22]) 
EQUIV  CL(1,U[33]) CL(101,U[33]) 
EQUIV  CL(1,U[12]) CL(101,U[12]) 
EQUIV  CL(1,U[13]) CL(101,U[13]) 
EQUIV  CL(1,U[23]) CL(101,U[23]) 
EQUIV  CL(2,X) CL(102,X) 
WEIGHT -1 CL(102,X) 
EQUIV  CL(2,Y) CL(102,Y) 
WEIGHT -1 CL(102,Y) 
EQUIV  CL(2,Z) CL(102,Z) 
WEIGHT -1 CL(102,Z) 
EQUIV  CL(2,U[11]) CL(102,U[11]) 
EQUIV  CL(2,U[22]) CL(102,U[22]) 
EQUIV  CL(2,U[33]) CL(102,U[33]) 
EQUIV  CL(2,U[12]) CL(102,U[12]) 
EQUIV  CL(2,U[13]) CL(102,U[13]) 
EQUIV  CL(2,U[23]) CL(102,U[23]) 
EQUIV  CL(3,X) CL(103,X) 
WEIGHT -1 CL(103,X) 
EQUIV  CL(3,Y) CL(103,Y) 
WEIGHT -1 CL(103,Y) 
EQUIV  CL(3,Z) CL(103,Z) 
WEIGHT -1 CL(103,Z) 
EQUIV  CL(3,U[11]) CL(103,U[11]) 
EQUIV  CL(3,U[22]) CL(103,U[22]) 
EQUIV  CL(3,U[33]) CL(103,U[33]) 
EQUIV  CL(3,U[12]) CL(103,U[12]) 
EQUIV  CL(3,U[13]) CL(103,U[13]) 
EQUIV  CL(3,U[23]) CL(103,U[23]) 
EQUIV  O(1,X) O(101,X) 
WEIGHT -1 O(101,X) 
EQUIV  O(1,Y) O(101,Y) 
WEIGHT -1 O(101,Y) 
EQUIV  O(1,Z) O(101,Z) 
WEIGHT -1 O(101,Z) 
EQUIV  O(1,U[11]) O(101,U[11]) 
EQUIV  O(1,U[22]) O(101,U[22]) 
EQUIV  O(1,U[33]) O(101,U[33]) 
EQUIV  O(1,U[12]) O(101,U[12]) 
EQUIV  O(1,U[13]) O(101,U[13]) 
EQUIV  O(1,U[23]) O(101,U[23]) 
EQUIV  O(2,X) O(102,X) 
WEIGHT -1 O(102,X) 
EQUIV  O(2,Y) O(102,Y) 
WEIGHT -1 O(102,Y) 
EQUIV  O(2,Z) O(102,Z) 
WEIGHT -1 O(102,Z) 
EQUIV  O(2,U[11]) O(102,U[11]) 
EQUIV  O(2,U[22]) O(102,U[22]) 
EQUIV  O(2,U[33]) O(102,U[33]) 
EQUIV  O(2,U[12]) O(102,U[12]) 
EQUIV  O(2,U[13]) O(102,U[13]) 
EQUIV  O(2,U[23]) O(102,U[23]) 
EQUIV  O(3,X) O(103,X) 
WEIGHT -1 O(103,X) 
EQUIV  O(3,Y) O(103,Y) 
WEIGHT -1 O(103,Y) 
EQUIV  O(3,Z) O(103,Z) 
WEIGHT -1 O(103,Z) 
EQUIV  O(3,U[11]) O(103,U[11]) 
EQUIV  O(3,U[22]) O(103,U[22]) 
EQUIV  O(3,U[33]) O(103,U[33]) 
EQUIV  O(3,U[12]) O(103,U[12]) 
EQUIV  O(3,U[13]) O(103,U[13]) 
EQUIV  O(3,U[23]) O(103,U[23]) 
EQUIV  O(4,X) O(104,X) 
WEIGHT -1 O(104,X) 
EQUIV  O(4,Y) O(104,Y) 
WEIGHT -1 O(104,Y) 
EQUIV  O(4,Z) O(104,Z) 
WEIGHT -1 O(104,Z) 
EQUIV  O(4,U[11]) O(104,U[11]) 
EQUIV  O(4,U[22]) O(104,U[22]) 
EQUIV  O(4,U[33]) O(104,U[33]) 
EQUIV  O(4,U[12]) O(104,U[12]) 
EQUIV  O(4,U[13]) O(104,U[13]) 
EQUIV  O(4,U[23]) O(104,U[23]) 
EQUIV  N(1,X) N(101,X) 
WEIGHT -1 N(101,X) 
EQUIV  N(1,Y) N(101,Y) 
WEIGHT -1 N(101,Y) 
EQUIV  N(1,Z) N(101,Z) 
WEIGHT -1 N(101,Z) 
EQUIV  N(1,U[11]) N(101,U[11]) 
EQUIV  N(1,U[22]) N(101,U[22]) 
EQUIV  N(1,U[33]) N(101,U[33]) 
EQUIV  N(1,U[12]) N(101,U[12]) 
EQUIV  N(1,U[13]) N(101,U[13]) 
EQUIV  N(1,U[23]) N(101,U[23]) 
EQUIV  N(2,X) N(102,X) 
WEIGHT -1 N(102,X) 
EQUIV  N(2,Y) N(102,Y) 
WEIGHT -1 N(102,Y) 
EQUIV  N(2,Z) N(102,Z) 
WEIGHT -1 N(102,Z) 
EQUIV  N(2,U[11]) N(102,U[11]) 
EQUIV  N(2,U[22]) N(102,U[22]) 
EQUIV  N(2,U[33]) N(102,U[33]) 
EQUIV  N(2,U[12]) N(102,U[12]) 
EQUIV  N(2,U[13]) N(102,U[13]) 
EQUIV  N(2,U[23]) N(102,U[23]) 
EQUIV  N(3,X) N(103,X) 
WEIGHT -1 N(103,X) 
EQUIV  N(3,Y) N(103,Y) 
WEIGHT -1 N(103,Y) 
EQUIV  N(3,Z) N(103,Z) 
WEIGHT -1 N(103,Z) 
EQUIV  N(3,U[11]) N(103,U[11]) 
EQUIV  N(3,U[22]) N(103,U[22]) 
EQUIV  N(3,U[33]) N(103,U[33]) 
EQUIV  N(3,U[12]) N(103,U[12]) 
EQUIV  N(3,U[13]) N(103,U[13]) 
EQUIV  N(3,U[23]) N(103,U[23]) 
EQUIV  N(4,X) N(104,X) 
WEIGHT -1 N(104,X) 
EQUIV  N(4,Y) N(104,Y) 
WEIGHT -1 N(104,Y) 
EQUIV  N(4,Z) N(104,Z) 
WEIGHT -1 N(104,Z) 
EQUIV  N(4,U[11]) N(104,U[11]) 
EQUIV  N(4,U[22]) N(104,U[22]) 
EQUIV  N(4,U[33]) N(104,U[33]) 
EQUIV  N(4,U[12]) N(104,U[12]) 
EQUIV  N(4,U[13]) N(104,U[13]) 
EQUIV  N(4,U[23]) N(104,U[23]) 
EQUIV  C(1,X) C(101,X) 
WEIGHT -1 C(101,X) 
EQUIV  C(1,Y) C(101,Y) 
WEIGHT -1 C(101,Y) 
EQUIV  C(1,Z) C(101,Z) 
WEIGHT -1 C(101,Z) 
EQUIV  C(1,U[11]) C(101,U[11]) 
EQUIV  C(1,U[22]) C(101,U[22]) 
EQUIV  C(1,U[33]) C(101,U[33]) 
EQUIV  C(1,U[12]) C(101,U[12]) 
EQUIV  C(1,U[13]) C(101,U[13]) 
EQUIV  C(1,U[23]) C(101,U[23]) 
EQUIV  C(2,U[11]) C(102,U[11]) 
EQUIV  C(2,U[22]) C(102,U[22]) 
EQUIV  C(2,U[33]) C(102,U[33]) 
EQUIV  C(2,U[12]) C(102,U[12]) 
EQUIV  C(2,U[13]) C(102,U[13]) 
EQUIV  C(2,U[23]) C(102,U[23]) 
EQUIV  C(3,X) C(103,X) 
WEIGHT -1 C(103,X) 
EQUIV  C(3,Y) C(103,Y) 
WEIGHT -1 C(103,Y) 
EQUIV  C(3,Z) C(103,Z) 
WEIGHT -1 C(103,Z) 
EQUIV  C(3,U[11]) C(103,U[11]) 
EQUIV  C(3,U[22]) C(103,U[22]) 
EQUIV  C(3,U[33]) C(103,U[33]) 
EQUIV  C(3,U[12]) C(103,U[12]) 
EQUIV  C(3,U[13]) C(103,U[13]) 
EQUIV  C(3,U[23]) C(103,U[23]) 
EQUIV  C(4,U[11]) C(104,U[11]) 
EQUIV  C(4,U[22]) C(104,U[22]) 
EQUIV  C(4,U[33]) C(104,U[33]) 
EQUIV  C(4,U[12]) C(104,U[12]) 
EQUIV  C(4,U[13]) C(104,U[13]) 
EQUIV  C(4,U[23]) C(104,U[23]) 
EQUIV  C(5,U[11]) C(105,U[11]) 
EQUIV  C(5,U[22]) C(105,U[22]) 
EQUIV  C(5,U[33]) C(105,U[33]) 
EQUIV  C(5,U[12]) C(105,U[12]) 
EQUIV  C(5,U[13]) C(105,U[13]) 
EQUIV  C(5,U[23]) C(105,U[23]) 
EQUIV  C(6,X) C(106,X) 
WEIGHT -1 C(106,X) 
EQUIV  C(6,Y) C(106,Y) 
WEIGHT -1 C(106,Y) 
EQUIV  C(6,Z) C(106,Z) 
WEIGHT -1 C(106,Z) 
EQUIV  C(6,U[11]) C(106,U[11]) 
EQUIV  C(6,U[22]) C(106,U[22]) 
EQUIV  C(6,U[33]) C(106,U[33]) 
EQUIV  C(6,U[12]) C(106,U[12]) 
EQUIV  C(6,U[13]) C(106,U[13]) 
EQUIV  C(6,U[23]) C(106,U[23]) 
EQUIV  C(7,U[11]) C(107,U[11]) 
EQUIV  C(7,U[22]) C(107,U[22]) 
EQUIV  C(7,U[33]) C(107,U[33]) 
EQUIV  C(7,U[12]) C(107,U[12]) 
EQUIV  C(7,U[13]) C(107,U[13]) 
EQUIV  C(7,U[23]) C(107,U[23]) 
EQUIV  C(10,U[11]) C(110,U[11]) 
EQUIV  C(10,U[22]) C(110,U[22]) 
EQUIV  C(10,U[33]) C(110,U[33]) 
EQUIV  C(10,U[12]) C(110,U[12]) 
EQUIV  C(10,U[13]) C(110,U[13]) 
EQUIV  C(10,U[23]) C(110,U[23]) 
EQUIV  C(11,X) C(111,X) 
WEIGHT -1 C(111,X) 
EQUIV  C(11,Y) C(111,Y) 
WEIGHT -1 C(111,Y) 
EQUIV  C(11,Z) C(111,Z) 
WEIGHT -1 C(111,Z) 
EQUIV  C(11,U[11]) C(111,U[11]) 
EQUIV  C(11,U[22]) C(111,U[22]) 
EQUIV  C(11,U[33]) C(111,U[33]) 
EQUIV  C(11,U[12]) C(111,U[12]) 
EQUIV  C(11,U[13]) C(111,U[13]) 
EQUIV  C(11,U[23]) C(111,U[23]) 
EQUIV  C(12,U[11]) C(112,U[11]) 
EQUIV  C(12,U[22]) C(112,U[22]) 
EQUIV  C(12,U[33]) C(112,U[33]) 
EQUIV  C(12,U[12]) C(112,U[12]) 
EQUIV  C(12,U[13]) C(112,U[13]) 
EQUIV  C(12,U[23]) C(112,U[23]) 
EQUIV  C(13,U[11]) C(113,U[11]) 
EQUIV  C(13,U[22]) C(113,U[22]) 
EQUIV  C(13,U[33]) C(113,U[33]) 
EQUIV  C(13,U[12]) C(113,U[12]) 
EQUIV  C(13,U[13]) C(113,U[13]) 
EQUIV  C(13,U[23]) C(113,U[23]) 
EQUIV  C(14,X) C(114,X) 
WEIGHT -1 C(114,X) 
EQUIV  C(14,Y) C(114,Y) 
WEIGHT -1 C(114,Y) 
EQUIV  C(14,Z) C(114,Z) 
WEIGHT -1 C(114,Z) 
EQUIV  C(14,U[11]) C(114,U[11]) 
EQUIV  C(14,U[22]) C(114,U[22]) 
EQUIV  C(14,U[33]) C(114,U[33]) 
EQUIV  C(14,U[12]) C(114,U[12]) 
EQUIV  C(14,U[13]) C(114,U[13]) 
EQUIV  C(14,U[23]) C(114,U[23]) 
EQUIV  C(15,U[11]) C(115,U[11]) 
EQUIV  C(15,U[22]) C(115,U[22]) 
EQUIV  C(15,U[33]) C(115,U[33]) 
EQUIV  C(15,U[12]) C(115,U[12]) 
EQUIV  C(15,U[13]) C(115,U[13]) 
EQUIV  C(15,U[23]) C(115,U[23]) 
EQUIV  C(16,X) C(116,X) 
WEIGHT -1 C(116,X) 
EQUIV  C(16,Y) C(116,Y) 
WEIGHT -1 C(116,Y) 
EQUIV  C(16,Z) C(116,Z) 
WEIGHT -1 C(116,Z) 
EQUIV  C(16,U[11]) C(116,U[11]) 
EQUIV  C(16,U[22]) C(116,U[22]) 
EQUIV  C(16,U[33]) C(116,U[33]) 
EQUIV  C(16,U[12]) C(116,U[12]) 
EQUIV  C(16,U[13]) C(116,U[13]) 
EQUIV  C(16,U[23]) C(116,U[23]) 
EQUIV  C(17,U[11]) C(117,U[11]) 
EQUIV  C(17,U[22]) C(117,U[22]) 
EQUIV  C(17,U[33]) C(117,U[33]) 
EQUIV  C(17,U[12]) C(117,U[12]) 
EQUIV  C(17,U[13]) C(117,U[13]) 
EQUIV  C(17,U[23]) C(117,U[23]) 
EQUIV  C(20,U[11]) C(120,U[11]) 
EQUIV  C(20,U[22]) C(120,U[22]) 
EQUIV  C(20,U[33]) C(120,U[33]) 
EQUIV  C(20,U[12]) C(120,U[12]) 
EQUIV  C(20,U[13]) C(120,U[13]) 
EQUIV  C(20,U[23]) C(120,U[23]) 
EQUIV  C(21,U[11]) C(121,U[11]) 
EQUIV  C(21,U[22]) C(121,U[22]) 
EQUIV  C(21,U[33]) C(121,U[33]) 
EQUIV  C(21,U[12]) C(121,U[12]) 
EQUIV  C(21,U[13]) C(121,U[13]) 
EQUIV  C(21,U[23]) C(121,U[23]) 
EQUIV  C(22,U[11]) C(122,U[11]) 
EQUIV  C(22,U[22]) C(122,U[22]) 
EQUIV  C(22,U[33]) C(122,U[33]) 
EQUIV  C(22,U[12]) C(122,U[12]) 
EQUIV  C(22,U[13]) C(122,U[13]) 
EQUIV  C(22,U[23]) C(122,U[23]) 
EQUIV  C(23,U[11]) C(123,U[11]) 
EQUIV  C(23,U[22]) C(123,U[22]) 
EQUIV  C(23,U[33]) C(123,U[33]) 
EQUIV  C(23,U[12]) C(123,U[12]) 
EQUIV  C(23,U[13]) C(123,U[13]) 
EQUIV  C(23,U[23]) C(123,U[23]) 
EQUIV  C(24,U[11]) C(124,U[11]) 
EQUIV  C(24,U[22]) C(124,U[22]) 
EQUIV  C(24,U[33]) C(124,U[33]) 
EQUIV  C(24,U[12]) C(124,U[12]) 
EQUIV  C(24,U[13]) C(124,U[13]) 
EQUIV  C(24,U[23]) C(124,U[23]) 
EQUIV  C(25,U[11]) C(125,U[11]) 
EQUIV  C(25,U[22]) C(125,U[22]) 
EQUIV  C(25,U[33]) C(125,U[33]) 
EQUIV  C(25,U[12]) C(125,U[12]) 
EQUIV  C(25,U[13]) C(125,U[13]) 
EQUIV  C(25,U[23]) C(125,U[23]) 
EQUIV  C(26,U[11]) C(126,U[11]) 
EQUIV  C(26,U[22]) C(126,U[22]) 
EQUIV  C(26,U[33]) C(126,U[33]) 
EQUIV  C(26,U[12]) C(126,U[12]) 
EQUIV  C(26,U[13]) C(126,U[13]) 
EQUIV  C(26,U[23]) C(126,U[23]) 
EQUIV  C(27,U[11]) C(127,U[11]) 
EQUIV  C(27,U[22]) C(127,U[22]) 
EQUIV  C(27,U[33]) C(127,U[33]) 
EQUIV  C(27,U[12]) C(127,U[12]) 
EQUIV  C(27,U[13]) C(127,U[13]) 
EQUIV  C(27,U[23]) C(127,U[23]) 
EQUIV  C(28,U[11]) C(128,U[11]) 
EQUIV  C(28,U[22]) C(128,U[22]) 
EQUIV  C(28,U[33]) C(128,U[33]) 
EQUIV  C(28,U[12]) C(128,U[12]) 
EQUIV  C(28,U[13]) C(128,U[13]) 
EQUIV  C(28,U[23]) C(128,U[23]) 
EQUIV  C(29,U[11]) C(129,U[11]) 
EQUIV  C(29,U[22]) C(129,U[22]) 
EQUIV  C(29,U[33]) C(129,U[33]) 
EQUIV  C(29,U[12]) C(129,U[12]) 
EQUIV  C(29,U[13]) C(129,U[13]) 
EQUIV  C(29,U[23]) C(129,U[23]) 
EQUIV  C(30,U[11]) C(130,U[11]) 
EQUIV  C(30,U[22]) C(130,U[22]) 
EQUIV  C(30,U[33]) C(130,U[33]) 
EQUIV  C(30,U[12]) C(130,U[12]) 
EQUIV  C(30,U[13]) C(130,U[13]) 
EQUIV  C(30,U[23]) C(130,U[23]) 
EQUIV  C(31,U[11]) C(131,U[11]) 
EQUIV  C(31,U[22]) C(131,U[22]) 
EQUIV  C(31,U[33]) C(131,U[33]) 
EQUIV  C(31,U[12]) C(131,U[12]) 
EQUIV  C(31,U[13]) C(131,U[13]) 
EQUIV  C(31,U[23]) C(131,U[23]) 
EQUIV  C(32,U[11]) C(132,U[11]) 
EQUIV  C(32,U[22]) C(132,U[22]) 
EQUIV  C(32,U[33]) C(132,U[33]) 
EQUIV  C(32,U[12]) C(132,U[12]) 
EQUIV  C(32,U[13]) C(132,U[13]) 
EQUIV  C(32,U[23]) C(132,U[23]) 
EQUIV  C(33,U[11]) C(133,U[11]) 
EQUIV  C(33,U[22]) C(133,U[22]) 
EQUIV  C(33,U[33]) C(133,U[33]) 
EQUIV  C(33,U[12]) C(133,U[12]) 
EQUIV  C(33,U[13]) C(133,U[13]) 
EQUIV  C(33,U[23]) C(133,U[23]) 
EQUIV  C(34,U[11]) C(134,U[11]) 
EQUIV  C(34,U[22]) C(134,U[22]) 
EQUIV  C(34,U[33]) C(134,U[33]) 
EQUIV  C(34,U[12]) C(134,U[12]) 
EQUIV  C(34,U[13]) C(134,U[13]) 
EQUIV  C(34,U[23]) C(134,U[23]) 
EQUIV  C(35,U[11]) C(135,U[11]) 
EQUIV  C(35,U[22]) C(135,U[22]) 
EQUIV  C(35,U[33]) C(135,U[33]) 
EQUIV  C(35,U[12]) C(135,U[12]) 
EQUIV  C(35,U[13]) C(135,U[13]) 
EQUIV  C(35,U[23]) C(135,U[23]) 
RIDE C   (   2,X'S) H   (  21,X'S) C(102,X'S) H(1021,X'S) 
WEIGHT -1 C(102,X'S) H(1021,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) C(104,X'S) H(1041,X'S) 
WEIGHT -1  C(104,X'S) H(1041,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) C(105,X'S) H(1051,X'S) 
WEIGHT -1  C(105,X'S) H(1051,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) C(107,X'S) H(1071,X'S) 
WEIGHT -1  C(107,X'S) H(1071,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) C(110,X'S) H(1101,X'S) 
WEIGHT -1  C(110,X'S) H(1101,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) C(112,X'S) H(1121,X'S) 
WEIGHT -1  C(112,X'S) H(1121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) C(113,X'S) H(1131,X'S) 
WEIGHT -1  C(113,X'S) H(1131,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) C(115,X'S) H(1151,X'S) 
WEIGHT -1  C(115,X'S) H(1151,X'S) 
RIDE C(  21,X'S) H   ( 211,X'S) H( 212,X'S) C(121,X'S) H(1211,X'S) H(1212,X'S) 
WEIGHT -1  C(121,X'S) H(1211,X'S) H(1212,X'S) 
RIDE C(  22,X'S) H   ( 221,X'S) H( 222,X'S) C(122,X'S) H(1221,X'S) H(1222,X'S) 
WEIGHT -1  C(122,X'S) H(1221,X'S) H(1222,X'S) 
RIDE C(  23,X'S) H   ( 231,X'S) H( 232,X'S) C(123,X'S) H(1231,X'S) H(1232,X'S) 
WEIGHT -1  C(123,X'S) H(1231,X'S) H(1232,X'S) 
RIDE C(  24,X'S) H   ( 241,X'S) H( 242,X'S) C(124,X'S) H(1241,X'S) H(1242,X'S) 
WEIGHT -1  C(124,X'S) H(1241,X'S) H(1242,X'S) 
RIDE C(  25,X'S) H   ( 251,X'S) H( 252,X'S) C(125,X'S) H(1251,X'S) H(1252,X'S) 
WEIGHT -1  C(125,X'S) H(1251,X'S) H(1252,X'S) 
RIDE C(  26,X'S) H   ( 261,X'S) H( 262,X'S) C(126,X'S) H(1261,X'S) H(1262,X'S) 
WEIGHT -1  C(126,X'S) H(1261,X'S) H(1262,X'S) 
RIDE C(  27,X'S) H   ( 271,X'S) H( 272,X'S) C(127,X'S) H(1271,X'S) H(1272,X'S) 
WEIGHT -1  C(127,X'S) H(1271,X'S) H(1272,X'S) 
RIDE C(  28,X'S) H   ( 281,X'S) H( 282,X'S) C(128,X'S) H(1281,X'S) H(1282,X'S) 
WEIGHT -1  C(128,X'S) H(1281,X'S) H(1282,X'S) 
RIDE C(  29,X'S) H   ( 291,X'S) H( 292,X'S) C(129,X'S) H(1291,X'S) H(1292,X'S) 
WEIGHT -1  C(129,X'S) H(1291,X'S) H(1292,X'S) 
RIDE C(  30,X'S) H   ( 301,X'S) H( 302,X'S) C(130,X'S) H(1301,X'S) H(1302,X'S) 
WEIGHT -1  C(130,X'S) H(1301,X'S) H(1302,X'S) 
RIDE C(  31,X'S) H   ( 311,X'S) H( 312,X'S) C(131,X'S) H(1311,X'S) H(1312,X'S) 
WEIGHT -1  C(131,X'S) H(1311,X'S) H(1312,X'S) 
RIDE C(  32,X'S) H   ( 321,X'S) H( 322,X'S) C(132,X'S) H(1321,X'S) H(1322,X'S) 
WEIGHT -1  C(132,X'S) H(1321,X'S) H(1322,X'S) 
RIDE C(  33,X'S) H   ( 331,X'S) H( 332,X'S) C(133,X'S) H(1331,X'S) H(1332,X'S) 
WEIGHT -1  C(133,X'S) H(1331,X'S) H(1332,X'S) 
RIDE C(  34,X'S) H   ( 341,X'S) H( 342,X'S) C(134,X'S) H(1341,X'S) H(1342,X'S) 
WEIGHT -1  C(134,X'S) H(1341,X'S) H(1342,X'S) 
RIDE C(  35,X'S) H   ( 351,X'S) C(135,X'S) H(1351,X'S) 
WEIGHT -1  C(135,X'S) H(1351,X'S) 
RIDE C(8,X'S) H(81,X'S) 
RIDE C(9,X'S) H(91,X'S) 
RIDE C(17,X'S) H(171,X'S) H(172,X'S) C(117,X'S) H(1171,X'S) H(1172,X'S) 
WEIGHT -1  C(117,X'S) H(1171,X'S) H(1172,X'S) 
RIDE C(18,X'S) H(181,X'S) H(182,X'S) 
RIDE C(19,X'S) H(191,X'S) H(192,X'S) 
RIDE C(20,X'S) H(201,X'S) H(202,X'S) C(120,X'S) H(1201,X'S) H(1202,X'S) 
WEIGHT -1  C(120,X'S) H(1201,X'S) H(1202,X'S) 
RIDE C(108,X'S) H(1081,X'S) 
RIDE C(109,X'S) H(1091,X'S) 
RIDE C(118,X'S) H(1181,X'S) H(1182,X'S) 
RIDE C(119,X'S) H(1191,X'S) H(1192,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
ORIGIN  .0001 X 
ORIGIN  .0001 Y 
ORIGIN  .0001 Z 
NO 
END                                                                             
;