#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028510.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7028510
loop_
_publ_author_name
'Ibrahim, Abeer A.'
'Khaledi, Hamid'
'Hassandarvish, Pouya'
'Mohd Ali, Hapipah'
'Karimian, Hamed'
_publ_section_title
;
 Indole-7-carbaldehyde thiosemicarbazone as a flexidentate ligand toward
 Zn(II), Cd(II), Pd(II) and Pt(II) ions: cytotoxic and apoptosis-inducing
 properties of the Pt(II) complex.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3850
_journal_page_last               3860
_journal_paper_doi               10.1039/c3dt53032a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C20 H20 Br2 N8 S2 Zn, 2(C H4 O)'
_chemical_formula_sum            'C22 H28 Br2 N8 O2 S2 Zn'
_chemical_formula_weight         725.83
_chemical_name_systematic
; 
 ? 
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.448(2)
_cell_angle_beta                 83.939(2)
_cell_angle_gamma                85.086(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2989(11)
_cell_length_b                   12.4402(16)
_cell_length_c                   14.7088(19)
_cell_measurement_reflns_used    3275
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.47
_cell_volume                     1452.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7763
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  0.5497
_exptl_absorpt_correction_T_min  0.3688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5109
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+0.7157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4116
_reflns_number_total             5109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53032a.txt
_cod_data_source_block           '[Zn(LH2)2Br2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (14
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (8
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7028510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br 1.08439(5) 0.61110(3) 0.84935(3) 0.05548(13) Uani 1 1 d .
Br2 Br 1.04988(4) 0.28590(3) 0.86647(3) 0.05839(14) Uani 1 1 d .
Zn1 Zn 0.92741(4) 0.47364(3) 0.82107(3) 0.04097(12) Uani 1 1 d .
S1 S 0.91219(14) 0.49489(8) 0.65747(7) 0.0584(3) Uani 1 1 d .
S2 S 0.66822(10) 0.49228(7) 0.89704(7) 0.0481(2) Uani 1 1 d .
N1 N 0.7262(5) 1.0286(3) 0.4676(3) 0.0695(10) Uani 1 1 d D
H1N H 0.709(6) 0.963(2) 0.466(3) 0.083 Uiso 1 1 d D
N2 N 0.8433(4) 0.8234(2) 0.6042(2) 0.0529(8) Uani 1 1 d .
N3 N 0.8862(4) 0.7124(2) 0.6455(2) 0.0529(8) Uani 1 1 d D
H3N H 0.943(4) 0.694(3) 0.693(2) 0.064 Uiso 1 1 d D
N4 N 0.7693(5) 0.6581(3) 0.5334(3) 0.0691(10) Uani 1 1 d D
H4A H 0.731(6) 0.726(2) 0.513(3) 0.083 Uiso 1 1 d D
H4B H 0.758(6) 0.612(3) 0.503(3) 0.083 Uiso 1 1 d D
N5 N 0.2899(3) 0.0496(2) 0.8948(2) 0.0430(7) Uani 1 1 d D
H5N H 0.301(4) 0.1159(19) 0.898(3) 0.052 Uiso 1 1 d D
N6 N 0.5552(3) 0.1950(2) 0.88327(19) 0.0362(6) Uani 1 1 d .
N7 N 0.6381(3) 0.2862(2) 0.8840(2) 0.0400(6) Uani 1 1 d D
H7N H 0.739(2) 0.276(3) 0.887(2) 0.048 Uiso 1 1 d D
N8 N 0.4026(3) 0.3904(2) 0.8997(2) 0.0476(7) Uani 1 1 d D
H8A H 0.349(4) 0.334(2) 0.903(3) 0.057 Uiso 1 1 d D
H8B H 0.355(4) 0.451(2) 0.905(3) 0.057 Uiso 1 1 d D
C1 C 0.6684(7) 1.1190(4) 0.3983(4) 0.0906(16) Uani 1 1 d .
H1 H 0.6175 1.1141 0.3463 0.109 Uiso 1 1 calc R
C2 C 0.6974(7) 1.2145(4) 0.4180(4) 0.0885(16) Uani 1 1 d .
H2 H 0.6706 1.2863 0.3819 0.106 Uiso 1 1 calc R
C3 C 0.7758(6) 1.1875(3) 0.5031(3) 0.0666(12) Uani 1 1 d .
C4 C 0.8352(6) 1.2487(4) 0.5571(4) 0.0766(14) Uani 1 1 d .
H4 H 0.8233 1.3263 0.5398 0.092 Uiso 1 1 calc R
C5 C 0.9113(7) 1.1939(4) 0.6359(4) 0.0790(14) Uani 1 1 d .
H5 H 0.9517 1.2347 0.6721 0.095 Uiso 1 1 calc R
C6 C 0.9291(6) 1.0774(3) 0.6627(3) 0.0702(12) Uani 1 1 d .
H6 H 0.9823 1.0424 0.7164 0.084 Uiso 1 1 calc R
C7 C 0.8703(5) 1.0117(3) 0.6122(3) 0.0527(9) Uani 1 1 d .
C8 C 0.7927(5) 1.0683(3) 0.5319(3) 0.0565(10) Uani 1 1 d .
C9 C 0.8956(5) 0.8915(3) 0.6440(3) 0.0547(10) Uani 1 1 d .
H9 H 0.9537 0.8619 0.6967 0.066 Uiso 1 1 calc R
C10 C 0.8499(5) 0.6319(3) 0.6092(3) 0.0508(9) Uani 1 1 d .
C11 C 0.1543(4) -0.0088(3) 0.8997(3) 0.0520(9) Uani 1 1 d .
H11 H 0.0478 0.0198 0.9066 0.062 Uiso 1 1 calc R
C12 C 0.1979(4) -0.1129(3) 0.8931(3) 0.0515(9) Uani 1 1 d .
H12 H 0.1284 -0.1682 0.8945 0.062 Uiso 1 1 calc R
C13 C 0.3715(4) -0.1229(3) 0.8836(2) 0.0395(7) Uani 1 1 d .
C14 C 0.4869(5) -0.2089(3) 0.8761(3) 0.0492(9) Uani 1 1 d .
H14 H 0.4545 -0.2777 0.8736 0.059 Uiso 1 1 calc R
C15 C 0.6497(5) -0.1911(3) 0.8722(3) 0.0544(10) Uani 1 1 d .
H15 H 0.7270 -0.2487 0.8683 0.065 Uiso 1 1 calc R
C16 C 0.6989(4) -0.0877(3) 0.8741(3) 0.0487(9) Uani 1 1 d .
H16 H 0.8094 -0.0781 0.8716 0.058 Uiso 1 1 calc R
C17 C 0.5899(4) 0.0019(2) 0.8797(2) 0.0363(7) Uani 1 1 d .
C18 C 0.4245(4) -0.0189(3) 0.8859(2) 0.0357(7) Uani 1 1 d .
C19 C 0.6478(4) 0.1075(3) 0.8807(2) 0.0403(8) Uani 1 1 d .
H19 H 0.7592 0.1126 0.8794 0.048 Uiso 1 1 calc R
C20 C 0.5614(4) 0.3822(2) 0.8927(2) 0.0349(7) Uani 1 1 d .
O1 O 0.6018(5) 0.8436(4) 0.4214(3) 0.1020(12) Uani 1 1 d .
H1A H 0.5112 0.8292 0.4480 0.153 Uiso 1 1 calc R
C21 C 0.5981(11) 0.8584(7) 0.3309(4) 0.155(3) Uani 1 1 d .
H21A H 0.5472 0.9306 0.3040 0.232 Uiso 1 1 calc R
H21B H 0.5374 0.8016 0.3196 0.232 Uiso 1 1 calc R
H21C H 0.7068 0.8539 0.3020 0.232 Uiso 1 1 calc R
O2 O 0.6806(8) 0.5193(4) 0.4184(4) 0.154(2) Uani 1 1 d .
H2A H 0.6386 0.4736 0.4638 0.232 Uiso 1 1 calc RD
C22 C 0.5812(9) 0.5473(6) 0.3490(5) 0.120(2) Uani 1 1 d .
H22A H 0.4715 0.5556 0.3755 0.180 Uiso 1 1 calc R
H22B H 0.5893 0.4897 0.3161 0.180 Uiso 1 1 calc R
H22C H 0.6111 0.6166 0.3056 0.180 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S2 Zn1 S1 110.59(4) y
S2 Zn1 Br1 107.04(3) y
S1 Zn1 Br1 112.03(3) y
S2 Zn1 Br2 113.14(3) y
S1 Zn1 Br2 100.26(3) y
Br1 Zn1 Br2 113.80(2) y
C10 S1 Zn1 106.96(13) y
C20 S2 Zn1 108.16(11) y
C8 N1 C1 108.4(4) ?
C8 N1 H1N 132(3) ?
C1 N1 H1N 119(3) ?
C9 N2 N3 113.8(3) ?
C10 N3 N2 121.3(3) ?
C10 N3 H3N 118(3) ?
N2 N3 H3N 121(3) ?
C10 N4 H4A 119(3) ?
C10 N4 H4B 122(3) ?
H4A N4 H4B 119(5) ?
C18 N5 C11 108.7(3) ?
C18 N5 H5N 119(3) ?
C11 N5 H5N 132(3) ?
C19 N6 N7 113.7(3) ?
C20 N7 N6 122.1(3) ?
C20 N7 H7N 121(3) ?
N6 N7 H7N 117(3) ?
C20 N8 H8A 120(3) ?
C20 N8 H8B 118(3) ?
H8A N8 H8B 121(4) ?
C2 C1 N1 109.5(5) ?
C2 C1 H1 125.2 ?
N1 C1 H1 125.2 ?
C1 C2 C3 108.4(4) ?
C1 C2 H2 125.8 ?
C3 C2 H2 125.8 ?
C4 C3 C2 135.0(4) ?
C4 C3 C8 119.4(4) ?
C2 C3 C8 105.7(4) ?
C5 C4 C3 119.4(4) ?
C5 C4 H4 120.3 ?
C3 C4 H4 120.3 ?
C4 C5 C6 120.7(4) ?
C4 C5 H5 119.7 ?
C6 C5 H5 119.7 ?
C7 C6 C5 122.5(5) ?
C7 C6 H6 118.8 ?
C5 C6 H6 118.8 ?
C6 C7 C8 116.4(4) ?
C6 C7 C9 119.0(4) ?
C8 C7 C9 124.5(4) ?
N1 C8 C7 130.4(4) ?
N1 C8 C3 108.0(4) ?
C7 C8 C3 121.6(4) ?
N2 C9 C7 124.1(4) ?
N2 C9 H9 117.9 ?
C7 C9 H9 117.9 ?
N4 C10 N3 119.1(4) ?
N4 C10 S1 119.8(3) ?
N3 C10 S1 121.0(3) ?
C12 C11 N5 110.2(3) ?
C12 C11 H11 124.9 ?
N5 C11 H11 124.9 ?
C11 C12 C13 107.1(3) ?
C11 C12 H12 126.4 ?
C13 C12 H12 126.4 ?
C14 C13 C18 118.9(3) ?
C14 C13 C12 134.6(3) ?
C18 C13 C12 106.5(3) ?
C15 C14 C13 119.5(3) ?
C15 C14 H14 120.3 ?
C13 C14 H14 120.3 ?
C14 C15 C16 120.5(3) ?
C14 C15 H15 119.7 ?
C16 C15 H15 119.7 ?
C17 C16 C15 122.7(3) ?
C17 C16 H16 118.6 ?
C15 C16 H16 118.6 ?
C16 C17 C18 115.8(3) ?
C16 C17 C19 120.3(3) ?
C18 C17 C19 123.9(3) ?
N5 C18 C17 129.9(3) ?
N5 C18 C13 107.5(3) ?
C17 C18 C13 122.6(3) ?
N6 C19 C17 124.1(3) ?
N6 C19 H19 118.0 ?
C17 C19 H19 118.0 ?
N8 C20 N7 119.0(3) ?
N8 C20 S2 120.3(2) ?
N7 C20 S2 120.8(2) ?
C21 O1 H1A 109.5 ?
O1 C21 H21A 109.5 ?
O1 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
O1 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C22 O2 H2A 109.5 ?
O2 C22 H22A 109.5 ?
O2 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
O2 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Zn1 2.3816(5) y
Br2 Zn1 2.4154(6) y
Zn1 S2 2.3398(10) y
Zn1 S1 2.3650(11) y
S1 C10 1.719(4) y
S2 C20 1.712(3) y
N1 C8 1.360(6) ?
N1 C1 1.389(6) ?
N1 H1N 0.851(19) ?
N2 C9 1.277(5) y
N2 N3 1.384(4) y
N3 C10 1.324(5) y
N3 H3N 0.852(19) ?
N4 C10 1.312(5) y
N4 H4A 0.864(19) ?
N4 H4B 0.833(19) ?
N5 C18 1.363(4) ?
N5 C11 1.377(4) ?
N5 H5N 0.851(18) ?
N6 C19 1.284(4) y
N6 N7 1.380(3) y
N7 C20 1.335(4) y
N7 H7N 0.839(18) ?
N8 C20 1.308(4) y
N8 H8A 0.853(19) ?
N8 H8B 0.843(18) ?
C1 C2 1.342(7) ?
C1 H1 0.9300 ?
C2 C3 1.418(7) ?
C2 H2 0.9300 ?
C3 C4 1.388(7) ?
C3 C8 1.427(5) ?
C4 C5 1.366(7) ?
C4 H4 0.9300 ?
C5 C6 1.395(6) ?
C5 H5 0.9300 ?
C6 C7 1.388(6) ?
C6 H6 0.9300 ?
C7 C8 1.393(6) ?
C7 C9 1.446(5) ?
C9 H9 0.9300 ?
C11 C12 1.340(5) ?
C11 H11 0.9300 ?
C12 C13 1.430(5) ?
C12 H12 0.9300 ?
C13 C14 1.393(5) ?
C13 C18 1.411(4) ?
C14 C15 1.380(5) ?
C14 H14 0.9300 ?
C15 C16 1.392(5) ?
C15 H15 0.9300 ?
C16 C17 1.389(4) ?
C16 H16 0.9300 ?
C17 C18 1.408(4) ?
C17 C19 1.441(4) ?
C19 H19 0.9300 ?
O1 C21 1.298(7) ?
O1 H1A 0.8200 ?
C21 H21A 0.9600 ?
C21 H21B 0.9600 ?
C21 H21C 0.9600 ?
O2 C22 1.334(7) ?
O2 H2A 0.8200 ?
C22 H22A 0.9600 ?
C22 H22B 0.9600 ?
C22 H22C 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N N2 0.851(19) 2.57(5) 2.955(5) 109(4) .
N1 H1N O1 0.851(19) 2.07(3) 2.867(6) 155(5) .
N3 H3N Br1 0.852(19) 2.61(2) 3.456(3) 171(4) .
N4 H4A O1 0.864(19) 2.02(3) 2.804(6) 151(4) .
N4 H4B O2 0.833(19) 2.09(2) 2.904(6) 166(5) .
N5 H5N N6 0.851(18) 2.37(3) 2.930(4) 124(3) .
N5 H5N Br2 0.851(18) 2.82(3) 3.361(3) 123(3) 1_455
N7 H7N Br2 0.839(18) 2.58(2) 3.399(3) 167(3) .
N8 H8A Br2 0.853(19) 2.74(3) 3.434(3) 139(3) 1_455
N8 H8B Br1 0.843(18) 2.90(3) 3.625(3) 145(3) 1_455
#BEGIN Loops that were not found in dictionaries:
loop_
_shelx_res_file
;
TITL [Zn(LH2)2Br2]
CELL 0.71073   8.2989  12.4402  14.7088  74.448  83.939  85.086
ZERR    2.00   0.0011   0.0016   0.0019   0.002   0.002   0.002
LATT 1
SFAC C  H  N  S  Zn Br O
UNIT 44  56  16  4  2  4  4
OMIT -2 50.5
OMIT 0 1 0
L.S. 12
ACTA
BOND $H
DANG -2.4 H4B H2A
SIZE 0.180 0.250 0.330
DFIX 0.86 N1 H1N N4 H4A N4 H4B N5 H5N N8 H8A N8 H8B N7 H7N N3 H3N
TEMP 23.000
WGHT    0.047100    0.715700
FVAR       0.32178
BR1   6    1.084391    0.611095    0.849353    11.00000    0.05045    0.03438 =
         0.08638   -0.01493   -0.02303   -0.01079
BR2   6    1.049878    0.285902    0.866466    11.00000    0.03135    0.02932 =
         0.11307   -0.01318   -0.01588    0.00050
ZN1   5    0.927405    0.473644    0.821068    11.00000    0.03235    0.02634 =
         0.06477   -0.01123   -0.00589   -0.00493
S1    4    0.912188    0.494886    0.657474    11.00000    0.07911    0.03616 =
         0.06364   -0.01789   -0.01056   -0.00378
S2    4    0.668223    0.492276    0.897037    11.00000    0.03525    0.03269 =
         0.08270   -0.02703    0.00328   -0.00858
N1    3    0.726214    1.028605    0.467628    11.00000    0.08838    0.04875 =
         0.06747   -0.00668   -0.01640    0.00133
H1N   2    0.708896    0.962567    0.466412    11.00000   -1.20000
N2    3    0.843325    0.823449    0.604216    11.00000    0.06752    0.03448 =
         0.05543   -0.00752   -0.00950   -0.00391
N3    3    0.886240    0.712397    0.645480    11.00000    0.06931    0.03330 =
         0.05630   -0.00753   -0.01825   -0.00139
H3N   2    0.942654    0.693906    0.693039    11.00000   -1.20000
N4    3    0.769260    0.658117    0.533402    11.00000    0.09159    0.04814 =
         0.07311   -0.01561   -0.03093   -0.00650
H4A   2    0.730999    0.726196    0.513069    11.00000   -1.20000
H4B   2    0.758336    0.612025    0.502885    11.00000   -1.20000
N5    3    0.289905    0.049626    0.894825    11.00000    0.03434    0.02902 =
         0.06925   -0.01756   -0.00742   -0.00356
H5N   2    0.301066    0.115872    0.897913    11.00000   -1.20000
N6    3    0.555190    0.194988    0.883266    11.00000    0.02959    0.02749 =
         0.05331   -0.01167   -0.00483   -0.00725
N7    3    0.638140    0.286195    0.884047    11.00000    0.02462    0.02967 =
         0.06932   -0.01783   -0.00554   -0.00434
H7N   2    0.738942    0.275962    0.886947    11.00000   -1.20000
N8    3    0.402590    0.390440    0.899654    11.00000    0.02875    0.03621 =
         0.08297   -0.02448   -0.00470   -0.00140
H8A   2    0.349054    0.333694    0.903260    11.00000   -1.20000
H8B   2    0.355474    0.451491    0.905062    11.00000   -1.20000
C1    1    0.668443    1.119011    0.398346    11.00000    0.11549    0.07234 =
         0.07488   -0.00020   -0.02739    0.00751
AFIX  43
H1    2    0.617527    1.114106    0.346349    11.00000   -1.20000
AFIX   0
C2    1    0.697412    1.214511    0.417996    11.00000    0.11363    0.04691 =
         0.09208    0.00062   -0.01292    0.01055
AFIX  43
H2    2    0.670610    1.286278    0.381931    11.00000   -1.20000
AFIX   0
C3    1    0.775820    1.187480    0.503071    11.00000    0.07636    0.04414 =
         0.06679    0.00014    0.00655    0.00280
C4    1    0.835203    1.248678    0.557104    11.00000    0.09557    0.03610 =
         0.09469   -0.01614    0.01106   -0.01108
AFIX  43
H4    2    0.823271    1.326332    0.539785    11.00000   -1.20000
AFIX   0
C5    1    0.911319    1.193894    0.635931    11.00000    0.10656    0.04715 =
         0.08944   -0.02740    0.00103   -0.02000
AFIX  43
H5    2    0.951722    1.234653    0.672144    11.00000   -1.20000
AFIX   0
C6    1    0.929088    1.077382    0.662695    11.00000    0.09367    0.04774 =
         0.07141   -0.01755   -0.00302   -0.01457
AFIX  43
H6    2    0.982349    1.042402    0.716386    11.00000   -1.20000
AFIX   0
C7    1    0.870274    1.011706    0.612212    11.00000    0.06254    0.03694 =
         0.05588   -0.01048    0.00447   -0.00492
C8    1    0.792650    1.068294    0.531944    11.00000    0.06755    0.03995 =
         0.05867   -0.01029    0.00481   -0.00598
C9    1    0.895631    0.891490    0.644006    11.00000    0.06878    0.04017 =
         0.05384   -0.00849   -0.00694   -0.00644
AFIX  43
H9    2    0.953685    0.861892    0.696749    11.00000   -1.20000
AFIX   0
C10   1    0.849919    0.631880    0.609177    11.00000    0.05540    0.04336 =
         0.05398   -0.01160   -0.00630   -0.00703
C11   1    0.154346   -0.008847    0.899721    11.00000    0.03149    0.04623 =
         0.08141   -0.01960   -0.00598   -0.00837
AFIX  43
H11   2    0.047822    0.019751    0.906618    11.00000   -1.20000
AFIX   0
C12   1    0.197947   -0.112900    0.893120    11.00000    0.04333    0.03995 =
         0.07670   -0.01956   -0.00987   -0.01248
AFIX  43
H12   2    0.128435   -0.168208    0.894459    11.00000   -1.20000
AFIX   0
C13   1    0.371489   -0.122896    0.883627    11.00000    0.04256    0.02939 =
         0.04809   -0.01077   -0.00602   -0.00685
C14   1    0.486898   -0.208893    0.876065    11.00000    0.05791    0.02610 =
         0.06717   -0.01773   -0.00547   -0.00467
AFIX  43
H14   2    0.454535   -0.277746    0.873640    11.00000   -1.20000
AFIX   0
C15   1    0.649667   -0.191123    0.872198    11.00000    0.05177    0.03307 =
         0.08102   -0.02470    0.00131    0.00565
AFIX  43
H15   2    0.727032   -0.248743    0.868269    11.00000   -1.20000
AFIX   0
C16   1    0.698928   -0.087662    0.874132    11.00000    0.03484    0.03708 =
         0.07378   -0.01512   -0.00262    0.00012
AFIX  43
H16   2    0.809399   -0.078139    0.871578    11.00000   -1.20000
AFIX   0
C17   1    0.589910    0.001947    0.879717    11.00000    0.03214    0.02868 =
         0.04931   -0.01239   -0.00304   -0.00245
C18   1    0.424535   -0.018950    0.885946    11.00000    0.03470    0.02818 =
         0.04471   -0.00935   -0.00494   -0.00353
C19   1    0.647820    0.107525    0.880710    11.00000    0.02473    0.03656 =
         0.06147   -0.01409   -0.00520   -0.00613
AFIX  43
H19   2    0.759224    0.112640    0.879420    11.00000   -1.20000
AFIX   0
C20   1    0.561381    0.382236    0.892671    11.00000    0.03208    0.02902 =
         0.04501   -0.01080   -0.00566   -0.00284
O1    7    0.601751    0.843564    0.421438    11.00000    0.09853    0.10273 =
         0.10356   -0.02058   -0.02500    0.00063
AFIX 147
H1A   2    0.511243    0.829242    0.448027    11.00000   -1.50000
AFIX   0
C21   1    0.598059    0.858381    0.330855    11.00000    0.23570    0.16287 =
         0.06364   -0.00467   -0.02826   -0.06088
AFIX 137
H21A  2    0.547197    0.930623    0.304024    11.00000   -1.50000
H21B  2    0.537405    0.801576    0.319586    11.00000   -1.50000
H21C  2    0.706846    0.853899    0.301986    11.00000   -1.50000
AFIX   0
O2    7    0.680620    0.519285    0.418358    11.00000    0.23969    0.11952 =
         0.11930   -0.02743   -0.07944   -0.03002
AFIX 147
H2A   2    0.638603    0.473592    0.463795    11.00000   -1.50000
AFIX   0
C22   1    0.581175    0.547256    0.349021    11.00000    0.14174    0.12465 =
         0.09377   -0.01868   -0.03922   -0.00876
AFIX 137
H22A  2    0.471513    0.555575    0.375536    11.00000   -1.50000
H22B  2    0.589347    0.489748    0.316091    11.00000   -1.50000
H22C  2    0.611119    0.616570    0.305553    11.00000   -1.50000
 
HKLF 4
 
REM  sad in P-1
REM R1 =  0.0322 for   4116 Fo > 4sig(Fo)  and  0.0430 for all   5109 data
REM    362 parameters refined using      9 restraints
 
END  
     
WGHT      0.0466      0.7674 
REM Highest difference peak  0.734,  deepest hole -0.688,  1-sigma level  0.066
Q1    1   0.5504  0.5561  0.4454  11.00000  0.05    0.73
Q2    1   0.7216  0.8505  0.3606  11.00000  0.05    0.51
Q3    1   1.0847  0.5618  0.8162  11.00000  0.05    0.37
Q4    1   1.1100  0.3250  0.8189  11.00000  0.05    0.33
;
#END Loops that were not found in dictionaries
