#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028513.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_7028513
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 H18 N8 Pd S2'
_chemical_formula_sum            'C20 H18 N8 Pd S2'
_chemical_formula_weight         540.94
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.385(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2138(2)
_cell_length_b                   11.6637(2)
_cell_length_c                   18.0652(3)
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.42
_cell_volume                     2566.00(7)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18756
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.8323
_exptl_absorpt_correction_T_min  0.7600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5866
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+0.5236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                5136
_reflns_number_total             5866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53032a.txt
_cod_data_source_block           '[Pd(L)(LH2)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 (7
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7028513
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Pd1 Pd -0.046164(12) 0.318521(12) 0.532344(8) 0.02024(6) Uani 1 1 d .
S1 S 0.00148(4) 0.40421(4) 0.64164(3) 0.02678(12) Uani 1 1 d .
S2 S 0.05054(4) 0.16038(5) 0.57614(3) 0.02840(12) Uani 1 1 d .
N1 N -0.09161(13) 0.24999(14) 0.43131(9) 0.0229(3) Uani 1 1 d .
N2 N -0.14198(13) 0.45844(14) 0.51236(9) 0.0217(3) Uani 1 1 d .
N3 N -0.13720(15) 0.54868(14) 0.56371(10) 0.0263(4) Uani 1 1 d .
N4 N -0.07126(17) 0.60882(16) 0.67869(11) 0.0350(4) Uani 1 1 d .
H4A H -0.1098 0.6723 0.6727 0.042 Uiso 1 1 calc R
H4B H -0.0300 0.5973 0.7201 0.042 Uiso 1 1 calc R
N5 N 0.46365(16) 0.02189(16) 0.38679(11) 0.0338(4) Uani 1 1 d .
H5N H 0.4150 0.0719 0.4002 0.041 Uiso 1 1 calc R
N6 N 0.28997(15) 0.00410(16) 0.48703(11) 0.0301(4) Uani 1 1 d .
N7 N 0.20431(15) 0.03430(16) 0.52827(11) 0.0301(4) Uani 1 1 d D
H7N H 0.1785(19) -0.0160(17) 0.5585(11) 0.036 Uiso 1 1 d D
N8 N 0.19349(15) 0.21370(16) 0.47516(11) 0.0300(4) Uani 1 1 d D
H8A H 0.1616(19) 0.2813(12) 0.4737(15) 0.036 Uiso 1 1 d D
H8B H 0.2483(15) 0.197(2) 0.4488(13) 0.036 Uiso 1 1 d D
C1 C -0.05945(18) 0.15190(18) 0.39621(12) 0.0269(4) Uani 1 1 d .
H1 H -0.0019 0.1031 0.4155 0.032 Uiso 1 1 calc R
C2 C -0.11949(18) 0.13309(18) 0.33081(12) 0.0297(5) Uani 1 1 d .
H2 H -0.1117 0.0711 0.2975 0.036 Uiso 1 1 calc R
C3 C -0.19625(17) 0.22452(17) 0.32216(12) 0.0261(4) Uani 1 1 d .
C4 C -0.28165(18) 0.25369(18) 0.26941(12) 0.0297(5) Uani 1 1 d .
H4 H -0.2981 0.2063 0.2273 0.036 Uiso 1 1 calc R
C5 C -0.34178(18) 0.35200(19) 0.27924(13) 0.0310(5) Uani 1 1 d .
H5 H -0.4009 0.3711 0.2441 0.037 Uiso 1 1 calc R
C6 C -0.31694(17) 0.42373(19) 0.34002(12) 0.0290(5) Uani 1 1 d .
H6 H -0.3578 0.4924 0.3443 0.035 Uiso 1 1 calc R
C7 C -0.23367(16) 0.39751(17) 0.39483(11) 0.0238(4) Uani 1 1 d .
C8 C -0.17439(16) 0.29546(17) 0.38572(11) 0.0228(4) Uani 1 1 d .
C9 C -0.21217(16) 0.47503(17) 0.45585(11) 0.0245(4) Uani 1 1 d .
H9 H -0.2529 0.5445 0.4548 0.029 Uiso 1 1 calc R
C10 C -0.07539(17) 0.52887(17) 0.62422(12) 0.0256(4) Uani 1 1 d .
C11 C 0.5429(2) 0.0428(2) 0.33866(13) 0.0393(6) Uani 1 1 d .
H11 H 0.5543 0.1145 0.3154 0.047 Uiso 1 1 calc R
C12 C 0.60269(19) -0.0531(2) 0.32893(13) 0.0362(5) Uani 1 1 d .
H12 H 0.6617 -0.0611 0.2980 0.043 Uiso 1 1 calc R
C13 C 0.55935(19) -0.1395(2) 0.37435(14) 0.0353(5) Uani 1 1 d .
C14 C 0.5865(2) -0.2540(2) 0.3893(2) 0.0570(8) Uani 1 1 d .
H14 H 0.6442 -0.2903 0.3657 0.068 Uiso 1 1 calc R
C15 C 0.5273(3) -0.3135(3) 0.4393(3) 0.0791(13) Uani 1 1 d .
H15 H 0.5448 -0.3914 0.4498 0.095 Uiso 1 1 calc R
C16 C 0.4429(3) -0.2615(2) 0.4744(2) 0.0674(11) Uani 1 1 d .
H16 H 0.4045 -0.3050 0.5086 0.081 Uiso 1 1 calc R
C17 C 0.41277(19) -0.1475(2) 0.46092(15) 0.0382(6) Uani 1 1 d .
C18 C 0.47250(18) -0.08837(19) 0.41035(13) 0.0307(5) Uani 1 1 d .
C19 C 0.32384(19) -0.09898(19) 0.49876(14) 0.0355(5) Uani 1 1 d .
H19 H 0.2891 -0.1449 0.5336 0.043 Uiso 1 1 calc R
C20 C 0.15805(17) 0.13830(18) 0.52187(12) 0.0258(4) Uani 1 1 d .
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'
Pd Pd -0.9988 1.0072 '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
N2 Pd1 N1 92.43(7) y
N2 Pd1 S1 84.58(5) y
N1 Pd1 S1 176.77(5) y
N2 Pd1 S2 169.53(5) y
N1 Pd1 S2 95.25(5) y
S1 Pd1 S2 87.86(2) y
C10 S1 Pd1 96.45(7) ?
C20 S2 Pd1 108.61(7) y
C8 N1 C1 105.62(17) ?
C8 N1 Pd1 121.98(13) ?
C1 N1 Pd1 132.20(14) ?
C9 N2 N3 113.63(16) ?
C9 N2 Pd1 126.81(14) ?
N3 N2 Pd1 119.55(12) ?
C10 N3 N2 114.53(16) ?
C10 N4 H4A 120.0 ?
C10 N4 H4B 120.0 ?
H4A N4 H4B 120.0 ?
C18 N5 C11 108.94(19) ?
C18 N5 H5N 125.5 ?
C11 N5 H5N 125.5 ?
C19 N6 N7 113.53(18) ?
C20 N7 N6 121.22(18) ?
C20 N7 H7N 119.4(17) ?
N6 N7 H7N 119.4(17) ?
C20 N8 H8A 116.9(18) ?
C20 N8 H8B 120.3(17) ?
H8A N8 H8B 123(2) ?
C2 C1 N1 112.30(19) ?
C2 C1 H1 123.8 ?
N1 C1 H1 123.8 ?
C1 C2 C3 106.38(19) ?
C1 C2 H2 126.8 ?
C3 C2 H2 126.8 ?
C4 C3 C2 135.1(2) ?
C4 C3 C8 119.4(2) ?
C2 C3 C8 105.43(18) ?
C5 C4 C3 119.4(2) ?
C5 C4 H4 120.3 ?
C3 C4 H4 120.3 ?
C4 C5 C6 120.9(2) ?
C4 C5 H5 119.5 ?
C6 C5 H5 119.5 ?
C5 C6 C7 121.9(2) ?
C5 C6 H6 119.0 ?
C7 C6 H6 119.0 ?
C6 C7 C8 117.03(19) ?
C6 C7 C9 119.14(18) ?
C8 C7 C9 123.82(18) ?
N1 C8 C7 128.51(19) ?
N1 C8 C3 110.25(18) ?
C7 C8 C3 121.24(19) ?
N2 C9 C7 125.61(18) ?
N2 C9 H9 117.2 ?
C7 C9 H9 117.2 ?
N3 C10 N4 118.39(19) ?
N3 C10 S1 124.67(16) ?
N4 C10 S1 116.93(16) ?
C12 C11 N5 110.4(2) ?
C12 C11 H11 124.8 ?
N5 C11 H11 124.8 ?
C11 C12 C13 106.3(2) ?
C11 C12 H12 126.8 ?
C13 C12 H12 126.8 ?
C14 C13 C18 119.2(2) ?
C14 C13 C12 133.9(2) ?
C18 C13 C12 106.8(2) ?
C15 C14 C13 118.4(2) ?
C15 C14 H14 120.8 ?
C13 C14 H14 120.8 ?
C14 C15 C16 121.4(2) ?
C14 C15 H15 119.3 ?
C16 C15 H15 119.3 ?
C15 C16 C17 122.0(2) ?
C15 C16 H16 119.0 ?
C17 C16 H16 119.0 ?
C18 C17 C16 116.2(2) ?
C18 C17 C19 124.5(2) ?
C16 C17 C19 119.3(2) ?
N5 C18 C17 129.9(2) ?
N5 C18 C13 107.43(19) ?
C17 C18 C13 122.6(2) ?
N6 C19 C17 122.3(2) ?
N6 C19 H19 118.9 ?
C17 C19 H19 118.9 ?
N8 C20 N7 120.25(19) ?
N8 C20 S2 124.74(16) ?
N7 C20 S2 114.99(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N2 2.0245(16) y
Pd1 N1 2.0306(17) y
Pd1 S1 2.2496(5) y
Pd1 S2 2.2980(5) y
S1 C10 1.746(2) y
S2 C20 1.717(2) y
N1 C8 1.362(3) ?
N1 C1 1.380(3) ?
N2 C9 1.296(3) y
N2 N3 1.401(2) y
N3 C10 1.301(3) y
N4 C10 1.354(3) y
N4 H4A 0.8800 ?
N4 H4B 0.8800 ?
N5 C18 1.356(3) ?
N5 C11 1.372(3) ?
N5 H5N 0.8800 ?
N6 C19 1.284(3) y
N6 N7 1.376(2) y
N7 C20 1.339(3) y
N7 H7N 0.876(10) ?
N8 C20 1.315(3) y
N8 H8A 0.879(10) ?
N8 H8B 0.873(10) ?
C1 C2 1.360(3) ?
C1 H1 0.9500 ?
C2 C3 1.421(3) ?
C2 H2 0.9500 ?
C3 C4 1.400(3) ?
C3 C8 1.424(3) ?
C4 C5 1.380(3) ?
C4 H4 0.9500 ?
C5 C6 1.395(3) ?
C5 H5 0.9500 ?
C6 C7 1.398(3) ?
C6 H6 0.9500 ?
C7 C8 1.409(3) ?
C7 C9 1.434(3) ?
C9 H9 0.9500 ?
C11 C12 1.354(3) ?
C11 H11 0.9500 ?
C12 C13 1.427(3) ?
C12 H12 0.9500 ?
C13 C14 1.398(4) ?
C13 C18 1.418(3) ?
C14 C15 1.385(4) ?
C14 H14 0.9500 ?
C15 C16 1.390(4) ?
C15 H15 0.9500 ?
C16 C17 1.396(3) ?
C16 H16 0.9500 ?
C17 C18 1.395(3) ?
C17 C19 1.443(3) ?
C19 H19 0.9500 ?
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
N5 H5N N6 0.88 2.40 2.900(3) 116.0 .
N8 H8A N3 0.879(10) 2.109(15) 2.928(2) 155(2) 3_566
N4 H4B Cg1 0.88 2.78 3.619(2) 160 4_566
C19 H19 Cg2 0.95 2.79 3.689(3) 158 3_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.023 0.250 327 62 ' '
2 0.750 -0.028 0.750 327 62 ' '
#BEGIN Loops that were not found in dictionaries:
loop_
_shelx_res_file
;

TITL  [Pd(L)(LH2)]
CELL 0.71073  12.2138  11.6637  18.0652  90.000  94.385  90.000
ZERR    4.00   0.0002   0.0002   0.0003   0.000   0.001   0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C  H  N  S  Pd
UNIT 80  72  32  8  4
OMIT -2 55
L.S. 16
HTAB N5 N6
HTAB N8 N3_$1
EQIV $1 -X, -Y+1, -Z+1
mpla c1 > c10 n1 > n4 s1
mpla c11 > c20 n5 > n8 s2
mpla 4 n1 n2 s1 s2 pd1
ACTA
BOND $h
SIZE 0.21 0.28 0.32
DFIX 0.88 0.01 N7 H7N N8 H8A N8 H8B
TEMP -173
WGHT    0.036400    0.523600
FVAR       1.00976
PD1   5   -0.046164    0.318521    0.532344    11.00000    0.02199    0.01763 =
         0.02114   -0.00008    0.00188    0.00502
S1    4    0.001481    0.404211    0.641645    11.00000    0.03150    0.02532 =
         0.02317   -0.00175   -0.00016    0.00664
S2    4    0.050545    0.160377    0.576143    11.00000    0.03300    0.02710 =
         0.02574    0.00444    0.00645    0.01350
N1    3   -0.091609    0.249993    0.431311    11.00000    0.02334    0.02057 =
         0.02478    0.00000    0.00152    0.00290
N2    3   -0.141982    0.458442    0.512362    11.00000    0.02416    0.01645 =
         0.02492   -0.00051    0.00433    0.00145
N3    3   -0.137195    0.548675    0.563705    11.00000    0.03420    0.01710 =
         0.02800   -0.00227    0.00501    0.00405
N4    3   -0.071259    0.608817    0.678693    11.00000    0.05068    0.02564 =
         0.02889   -0.00533    0.00466    0.00673
AFIX  93
H4A   2   -0.109822    0.672317    0.672667    11.00000   -1.20000
H4B   2   -0.030014    0.597287    0.720124    11.00000   -1.20000
AFIX   0
N5    3    0.463655    0.021894    0.386786    11.00000    0.04178    0.02476 =
         0.03699    0.00554    0.01604    0.00640
AFIX  43
H5N   2    0.414971    0.071890    0.400202    11.00000   -1.20000
AFIX   0
N6    3    0.289971    0.004103    0.487029    11.00000    0.02991    0.02758 =
         0.03402    0.00631    0.01115    0.00846
N7    3    0.204307    0.034300    0.528266    11.00000    0.03109    0.02409 =
         0.03660    0.00830    0.01258    0.01056
H7N   2    0.178519   -0.015982    0.558511    11.00000   -1.20000
N8    3    0.193491    0.213702    0.475159    11.00000    0.03184    0.02481 =
         0.03438    0.00365    0.00914    0.00945
H8A   2    0.161580    0.281254    0.473670    11.00000   -1.20000
H8B   2    0.248295    0.196987    0.448777    11.00000   -1.20000
C1    1   -0.059451    0.151897    0.396209    11.00000    0.03105    0.01952 =
         0.03042   -0.00176    0.00449    0.00325
AFIX  43
H1    2   -0.001922    0.103057    0.415526    11.00000   -1.20000
AFIX   0
C2    1   -0.119491    0.133092    0.330806    11.00000    0.03749    0.02095 =
         0.03068   -0.00482    0.00286   -0.00200
AFIX  43
H2    2   -0.111656    0.071109    0.297506    11.00000   -1.20000
AFIX   0
C3    1   -0.196250    0.224517    0.322157    11.00000    0.03210    0.02149 =
         0.02492    0.00125    0.00307   -0.00661
C4    1   -0.281651    0.253691    0.269409    11.00000    0.03559    0.02816 =
         0.02505    0.00166   -0.00011   -0.01055
AFIX  43
H4    2   -0.298069    0.206290    0.227252    11.00000   -1.20000
AFIX   0
C5    1   -0.341775    0.352002    0.279244    11.00000    0.02978    0.03078 =
         0.03086    0.00703   -0.00700   -0.00516
AFIX  43
H5    2   -0.400874    0.371077    0.244149    11.00000   -1.20000
AFIX   0
C6    1   -0.316936    0.423726    0.340017    11.00000    0.02913    0.02543 =
         0.03194    0.00632   -0.00068    0.00019
AFIX  43
H6    2   -0.357805    0.492396    0.344279    11.00000   -1.20000
AFIX   0
C7    1   -0.233669    0.397508    0.394826    11.00000    0.02526    0.02027 =
         0.02604    0.00380    0.00289   -0.00022
C8    1   -0.174393    0.295463    0.385719    11.00000    0.02397    0.02005 =
         0.02442    0.00188    0.00221   -0.00275
C9    1   -0.212172    0.475034    0.455852    11.00000    0.02518    0.01776 =
         0.03057    0.00213    0.00310    0.00401
AFIX  43
H9    2   -0.252867    0.544504    0.454764    11.00000   -1.20000
AFIX   0
C10   1   -0.075386    0.528867    0.624224    11.00000    0.02956    0.02128 =
         0.02682   -0.00076    0.00689    0.00160
C11   1    0.542905    0.042822    0.338656    11.00000    0.05043    0.03451 =
         0.03472    0.00723    0.01535    0.00255
AFIX  43
H11   2    0.554256    0.114460    0.315420    11.00000   -1.20000
AFIX   0
C12   1    0.602694   -0.053054    0.328931    11.00000    0.03752    0.03910 =
         0.03360    0.00279    0.01271   -0.00060
AFIX  43
H12   2    0.661745   -0.061145    0.298020    11.00000   -1.20000
AFIX   0
C13   1    0.559350   -0.139517    0.374352    11.00000    0.03190    0.03257 =
         0.04299    0.00189    0.01348    0.00449
C14   1    0.586497   -0.254038    0.389276    11.00000    0.04886    0.03724 =
         0.09023    0.00986    0.03957    0.01647
AFIX  43
H14   2    0.644192   -0.290265    0.365694    11.00000   -1.20000
AFIX   0
C15   1    0.527314   -0.313467    0.439252    11.00000    0.07321    0.03542 =
         0.13733    0.03177    0.06531    0.02848
AFIX  43
H15   2    0.544792   -0.391437    0.449768    11.00000   -1.20000
AFIX   0
C16   1    0.442870   -0.261526    0.474376    11.00000    0.06265    0.03184 =
         0.11591    0.03090    0.05929    0.01858
AFIX  43
H16   2    0.404488   -0.304952    0.508584    11.00000   -1.20000
AFIX   0
C17   1    0.412773   -0.147548    0.460917    11.00000    0.03560    0.02680 =
         0.05440    0.01015    0.01798    0.00848
C18   1    0.472499   -0.088368    0.410349    11.00000    0.02928    0.02429 =
         0.03933    0.00201    0.00730    0.00454
C19   1    0.323837   -0.098975    0.498756    11.00000    0.03392    0.02578 =
         0.04908    0.01243    0.01717    0.00712
AFIX  43
H19   2    0.289128   -0.144875    0.533564    11.00000   -1.20000
AFIX   0
C20   1    0.158050    0.138302    0.521871    11.00000    0.02700    0.02275 =
         0.02736   -0.00116   -0.00012    0.00647
HKLF 4
 
REM  sad in P2(1)/n
REM R1 =  0.0265 for   5136 Fo > 4sig(Fo)  and  0.0312 for all   5866 data
REM    289 parameters refined using      3 restraints
 
END  
     
WGHT      0.0364      0.5235 
REM Highest difference peak  0.835,  deepest hole -0.377,  1-sigma level  0.076
Q1    1   0.2042  0.2849  0.4581  11.00000  0.05    0.84
Q2    1   0.1391  0.2796  0.4841  11.00000  0.05    0.60
Q3    1  -0.0024  0.2977  0.5027  11.00000  0.05    0.52
Q4    1   0.0150  0.3751  0.6008  11.00000  0.05    0.50
;
#END Loops that were not found in dictionaries
