#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028511.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_7028511
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 Cd Cl2 N8 S2, C H4 O'
_chemical_formula_sum            'C21 H24 Cd Cl2 N8 O S2'
_chemical_formula_weight         651.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.673(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.293(7)
_cell_length_b                   15.549(8)
_cell_length_c                   12.519(6)
_cell_measurement_reflns_used    6977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.51
_cell_volume                     2781(2)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16726
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  0.8548
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0292
_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)+(0.0383P)²+0.6880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                4827
_reflns_number_total             6313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53032a.txt
_cod_data_source_block           '[Cd(LH2)2Cl2]'
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7028511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.823830(13) 0.361210(14) 0.573443(13) 0.04676(8) Uani 1 1 d . . .
Cl1 Cl 0.95122(4) 0.37970(4) 0.71426(5) 0.04705(16) Uani 1 1 d . . .
Cl2 Cl 0.82620(5) 0.20507(5) 0.53951(5) 0.05213(17) Uani 1 1 d . . .
S1 S 0.67171(6) 0.42632(7) 0.63149(5) 0.0750(3) Uani 1 1 d . . .
S2 S 0.86164(6) 0.44649(5) 0.41022(5) 0.0587(2) Uani 1 1 d . . .
N1 N 0.62328(16) 0.35193(18) 1.14478(18) 0.0604(7) Uani 1 1 d . . .
H1N H 0.6581 0.3579 1.0904 0.073 Uiso 1 1 calc R . .
N2 N 0.57352(15) 0.38817(17) 0.91726(15) 0.0509(6) Uani 1 1 d . . .
N3 N 0.58194(16) 0.40439(19) 0.80832(16) 0.0583(7) Uani 1 1 d D . .
H3N H 0.5322(16) 0.409(2) 0.766(2) 0.070 Uiso 1 1 d D . .
N4 N 0.74112(17) 0.3879(2) 0.82737(18) 0.0669(8) Uani 1 1 d D . .
H4A H 0.736(2) 0.368(2) 0.8903(17) 0.080 Uiso 1 1 d D . .
H4B H 0.7971(14) 0.389(2) 0.807(3) 0.080 Uiso 1 1 d D . .
N5 N 1.09288(15) 0.23906(15) 0.05156(17) 0.0491(5) Uani 1 1 d . . .
H5N H 1.0623 0.2406 0.1097 0.059 Uiso 1 1 calc R . .
N6 N 1.02393(14) 0.38053(14) 0.17676(15) 0.0410(5) Uani 1 1 d . . .
N7 N 0.97492(15) 0.42490(15) 0.25394(16) 0.0457(5) Uani 1 1 d D . .
H7N H 0.9758(19) 0.4801(11) 0.255(2) 0.055 Uiso 1 1 d D . .
N8 N 0.92836(19) 0.29992(17) 0.33117(18) 0.0559(6) Uani 1 1 d D . .
H8A H 0.9635(19) 0.2698(18) 0.291(2) 0.067 Uiso 1 1 d D . .
H8B H 0.899(2) 0.2707(18) 0.378(2) 0.067 Uiso 1 1 d D . .
C1 C 0.6549(2) 0.3354(3) 1.2481(2) 0.0754(10) Uani 1 1 d . . .
H1 H 0.7173 0.3281 1.2696 0.090 Uiso 1 1 calc R . .
C2 C 0.5810(2) 0.3314(3) 1.3132(2) 0.0715(9) Uani 1 1 d . . .
H2 H 0.5839 0.3223 1.3866 0.086 Uiso 1 1 calc R . .
C3 C 0.4975(2) 0.3437(2) 1.2487(2) 0.0551(7) Uani 1 1 d . . .
C4 C 0.4015(2) 0.3446(2) 1.2689(2) 0.0716(10) Uani 1 1 d . . .
H4 H 0.3809 0.3358 1.3379 0.086 Uiso 1 1 calc R . .
C5 C 0.3381(2) 0.3585(3) 1.1859(2) 0.0791(11) Uani 1 1 d . . .
H5 H 0.2744 0.3587 1.1993 0.095 Uiso 1 1 calc R . .
C6 C 0.3678(2) 0.3723(2) 1.0819(2) 0.0674(10) Uani 1 1 d . . .
H6 H 0.3232 0.3818 1.0275 0.081 Uiso 1 1 calc R . .
C7 C 0.46273(18) 0.3722(2) 1.05723(19) 0.0511(7) Uani 1 1 d . . .
C8 C 0.52758(18) 0.35720(18) 1.14279(19) 0.0469(6) Uani 1 1 d . . .
C9 C 0.48803(18) 0.3879(2) 0.94740(19) 0.0545(7) Uani 1 1 d . . .
H9 H 0.4405 0.3982 0.8966 0.065 Uiso 1 1 calc R . .
C10 C 0.66681(19) 0.4039(2) 0.76608(19) 0.0528(7) Uani 1 1 d . . .
C11 C 1.1198(2) 0.1660(2) 0.0005(3) 0.0640(8) Uani 1 1 d . . .
H11 H 1.1073 0.1102 0.0229 0.077 Uiso 1 1 calc R . .
C12 C 1.1678(2) 0.1873(2) -0.0883(2) 0.0628(8) Uani 1 1 d . . .
H12 H 1.1941 0.1490 -0.1360 0.075 Uiso 1 1 calc R . .
C13 C 1.17004(17) 0.2777(2) -0.09475(19) 0.0473(7) Uani 1 1 d . . .
C14 C 1.20721(18) 0.3382(2) -0.1657(2) 0.0535(7) Uani 1 1 d . . .
H14 H 1.2386 0.3197 -0.2256 0.064 Uiso 1 1 calc R . .
C15 C 1.19686(18) 0.4241(2) -0.1462(2) 0.0543(7) Uani 1 1 d . . .
H15 H 1.2220 0.4637 -0.1931 0.065 Uiso 1 1 calc R . .
C16 C 1.14905(18) 0.4543(2) -0.05658(19) 0.0480(6) Uani 1 1 d . . .
H16 H 1.1427 0.5132 -0.0460 0.058 Uiso 1 1 calc R . .
C17 C 1.11097(16) 0.39689(17) 0.01664(17) 0.0384(5) Uani 1 1 d . . .
C18 C 1.12194(16) 0.30940(18) -0.00394(17) 0.0404(6) Uani 1 1 d . . .
C19 C 1.06083(16) 0.43041(17) 0.10664(18) 0.0414(6) Uani 1 1 d . . .
H19 H 1.0550 0.4896 0.1143 0.050 Uiso 1 1 calc R . .
C20 C 0.92688(18) 0.38306(17) 0.32836(18) 0.0415(6) Uani 1 1 d . . .
O1 O 0.4129(2) 0.4464(4) 0.6918(3) 0.0827(17) Uani 0.830(11) 1 d P A 1
H1A H 0.4234 0.4971 0.6792 0.124 Uiso 0.830(11) 1 calc PR A 1
C21 C 0.3925(11) 0.4021(10) 0.5943(12) 0.135(6) Uani 0.830(11) 1 d P A 1
H21A H 0.3290 0.4136 0.5715 0.203 Uiso 0.830(11) 1 calc PR A 1
H21B H 0.4006 0.3414 0.6051 0.203 Uiso 0.830(11) 1 calc PR A 1
H21C H 0.4341 0.4215 0.5406 0.203 Uiso 0.830(11) 1 calc PR A 1
O1' O 0.4135(12) 0.368(2) 0.6785(14) 0.086(9) Uani 0.170(11) 1 d P A 2
H1' H 0.4693 0.3605 0.6681 0.129 Uiso 0.170(11) 1 calc PR A 2
C21' C 0.379(5) 0.409(4) 0.606(4) 0.087(17) Uani 0.170(11) 1 d P A 2
H21D H 0.3428 0.4556 0.6341 0.131 Uiso 0.170(11) 1 calc PR A 2
H21E H 0.3394 0.3729 0.5625 0.131 Uiso 0.170(11) 1 calc PR A 2
H21F H 0.4279 0.4325 0.5632 0.131 Uiso 0.170(11) 1 calc PR A 2
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'
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
Cl2 Cd1 S2 112.08(3) y
Cl2 Cd1 Cl1 102.72(2) y
S2 Cd1 Cl1 110.00(4) y
Cl2 Cd1 S1 117.44(3) y
S2 Cd1 S1 103.32(3) y
Cl1 Cd1 S1 111.39(4) y
C10 S1 Cd1 105.07(9) y
C20 S2 Cd1 108.44(10) y
C8 N1 C1 109.1(2) ?
C8 N1 H1N 125.4 ?
C1 N1 H1N 125.4 ?
C9 N2 N3 113.3(2) ?
C10 N3 N2 119.4(2) ?
C10 N3 H3N 119(2) ?
N2 N3 H3N 121(2) ?
C10 N4 H4A 121(2) ?
C10 N4 H4B 125(2) ?
H4A N4 H4B 113(3) ?
C11 N5 C18 109.5(2) ?
C11 N5 H5N 125.2 ?
C18 N5 H5N 125.2 ?
C19 N6 N7 113.4(2) ?
C20 N7 N6 121.3(2) ?
C20 N7 H7N 118.7(19) ?
N6 N7 H7N 120.0(19) ?
C20 N8 H8A 123(2) ?
C20 N8 H8B 123(2) ?
H8A N8 H8B 114(3) ?
C2 C1 N1 109.4(3) ?
C2 C1 H1 125.3 ?
N1 C1 H1 125.3 ?
C1 C2 C3 107.9(3) ?
C1 C2 H2 126.1 ?
C3 C2 H2 126.1 ?
C4 C3 C8 119.4(3) ?
C4 C3 C2 134.6(3) ?
C8 C3 C2 105.9(2) ?
C5 C4 C3 119.5(3) ?
C5 C4 H4 120.3 ?
C3 C4 H4 120.3 ?
C4 C5 C6 121.1(3) ?
C4 C5 H5 119.5 ?
C6 C5 H5 119.5 ?
C5 C6 C7 121.9(3) ?
C5 C6 H6 119.1 ?
C7 C6 H6 119.1 ?
C6 C7 C8 116.8(2) ?
C6 C7 C9 118.6(2) ?
C8 C7 C9 124.6(2) ?
N1 C8 C7 130.9(2) ?
N1 C8 C3 107.7(2) ?
C7 C8 C3 121.4(2) ?
N2 C9 C7 122.8(2) ?
N2 C9 H9 118.6 ?
C7 C9 H9 118.6 ?
N4 C10 N3 119.8(2) ?
N4 C10 S1 123.57(19) ?
N3 C10 S1 116.6(2) ?
N5 C11 C12 109.6(3) ?
N5 C11 H11 125.2 ?
C12 C11 H11 125.2 ?
C11 C12 C13 107.6(3) ?
C11 C12 H12 126.2 ?
C13 C12 H12 126.2 ?
C14 C13 C12 135.4(2) ?
C14 C13 C18 118.0(3) ?
C12 C13 C18 106.6(2) ?
C15 C14 C13 119.6(2) ?
C15 C14 H14 120.2 ?
C13 C14 H14 120.2 ?
C14 C15 C16 121.7(2) ?
C14 C15 H15 119.2 ?
C16 C15 H15 119.2 ?
C17 C16 C15 120.9(3) ?
C17 C16 H16 119.5 ?
C15 C16 H16 119.5 ?
C18 C17 C16 117.0(2) ?
C18 C17 C19 123.7(2) ?
C16 C17 C19 119.3(2) ?
N5 C18 C17 130.5(2) ?
N5 C18 C13 106.7(2) ?
C17 C18 C13 122.8(2) ?
N6 C19 C17 122.1(2) ?
N6 C19 H19 118.9 ?
C17 C19 H19 118.9 ?
N8 C20 N7 119.7(2) ?
N8 C20 S2 124.51(18) ?
N7 C20 S2 115.7(2) ?
C21' O1' H1' 109.5 ?
O1' C21' H21D 109.5 ?
O1' C21' H21E 109.5 ?
H21D C21' H21E 109.5 ?
O1' C21' H21F 109.5 ?
H21D C21' H21F 109.5 ?
H21E C21' H21F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 Cl2 2.4651(14) y
Cd1 S2 2.5080(11) y
Cd1 Cl1 2.5137(11) y
Cd1 S1 2.5245(12) y
S1 C10 1.724(3) y
S2 C20 1.717(3) y
N1 C8 1.370(3) ?
N1 C1 1.382(4) ?
N1 H1N 0.8600 ?
N2 C9 1.289(3) y
N2 N3 1.396(3) y
N3 C10 1.337(3) y
N3 H3N 0.878(17) ?
N4 C10 1.316(4) y
N4 H4A 0.848(18) ?
N4 H4B 0.849(18) ?
N5 C11 1.364(4) ?
N5 C18 1.367(3) ?
N5 H5N 0.8600 ?
N6 C19 1.295(3) y
N6 N7 1.393(3) y
N7 C20 1.342(3) y
N7 H7N 0.858(17) ?
N8 C20 1.293(4) y
N8 H8A 0.860(17) ?
N8 H8B 0.856(17) ?
C1 C2 1.355(4) ?
C1 H1 0.9300 ?
C2 C3 1.434(4) ?
C2 H2 0.9300 ?
C3 C4 1.402(4) ?
C3 C8 1.422(3) ?
C4 C5 1.376(5) ?
C4 H4 0.9300 ?
C5 C6 1.399(4) ?
C5 H5 0.9300 ?
C6 C7 1.401(4) ?
C6 H6 0.9300 ?
C7 C8 1.415(4) ?
C7 C9 1.452(3) ?
C9 H9 0.9300 ?
C11 C12 1.364(4) ?
C11 H11 0.9300 ?
C12 C13 1.409(5) ?
C12 H12 0.9300 ?
C13 C14 1.409(4) ?
C13 C18 1.433(3) ?
C14 C15 1.368(4) ?
C14 H14 0.9300 ?
C15 C16 1.411(4) ?
C15 H15 0.9300 ?
C16 C17 1.401(3) ?
C16 H16 0.9300 ?
C17 C18 1.394(4) ?
C17 C19 1.450(3) ?
C19 H19 0.9300 ?
O1 C21 1.424(16) ?
O1 H1A 0.8200 ?
C21 H21A 0.9600 ?
C21 H21B 0.9600 ?
C21 H21C 0.9600 ?
O1' C21' 1.21(5) ?
O1' H1' 0.8200 ?
C21' H21D 0.9600 ?
C21' H21E 0.9600 ?
C21' H21F 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 0.86 2.50 2.970(3) 115.5 .
N1 H1N Cl2 0.86 2.69 3.340(3) 133.6 4_566
N3 H3N O1 0.878(17) 2.003(19) 2.861(4) 165(3) .
N3 H3N O1' 0.878(17) 2.09(3) 2.919(19) 157(3) .
N4 H4A Cl2 0.848(18) 2.51(3) 3.230(3) 143(3) 4_566
N4 H4B Cl1 0.849(18) 2.521(19) 3.360(3) 170(3) .
N5 H5N N6 0.86 2.40 2.891(3) 116.6 .
N5 H5N Cl1 0.86 2.80 3.449(2) 133.2 4_565
N7 H7N Cl1 0.858(17) 2.44(2) 3.237(3) 154(2) 3_766
N8 H8A Cl1 0.860(17) 2.52(3) 3.174(3) 134(3) 4_565
N8 H8B Cl2 0.856(17) 2.521(18) 3.366(2) 169(3) .
#BEGIN Loops that were not found in dictionaries:
loop_
_shelx_res_file
;
TITL [Cd(LH2)2Cl2]
CELL 0.71073  14.2935  15.5493  12.5187  90.000  91.673  90.000
ZERR    4.00   0.0074   0.0076   0.0057   0.000   0.009   0.000
LATT 1
SYMM -X, 0.5+Y, 0.5-Z
SFAC C  H  Cd  Cl  N  O  S
UNIT 84  96  4  8  32  4  8
OMIT 1 1 0
OMIT 1 0 0
OMIT 0 16 0
OMIT 1 14 2
OMIT -1 15 2
OMIT 2 8 1
OMIT 5 15 0
OMIT -3 17 2
OMIT -2 55
L.S. 10
ACTA
BOND $H
SIZE 0.14 0.18 0.46
DFIX 0.86 N3 H3N N4 H4A N4 H4B N8 H8A N8 H8B N7 H7N
TEMP 23.000
WGHT    0.038300    0.688000
FVAR       0.06591   0.82950
CD1   3    0.823830    0.361210    0.573443    11.00000    0.05172    0.05608 =
         0.03325   -0.00109    0.01433   -0.00148
CL1   4    0.951222    0.379699    0.714264    11.00000    0.05048    0.04585 =
         0.04521   -0.00394    0.00814   -0.00786
CL2   4    0.826203    0.205072    0.539514    11.00000    0.05549    0.05323 =
         0.04794   -0.00259    0.00639   -0.01241
S1    7    0.671706    0.426322    0.631488    11.00000    0.06534    0.12609 =
         0.03464    0.02285    0.01965    0.03715
S2    7    0.861644    0.446488    0.410221    11.00000    0.08854    0.04587 =
         0.04361    0.00181    0.03344    0.00685
N1    5    0.623278    0.351929    1.144784    11.00000    0.04287    0.09479 =
         0.04396    0.00120    0.00671    0.00551
AFIX  43
H1N   2    0.658098    0.357946    1.090410    11.00000   -1.20000
AFIX   0
N2    5    0.573516    0.388168    0.917255    11.00000    0.04835    0.07542 =
         0.02952    0.00526    0.01122    0.00678
N3    5    0.581936    0.404394    0.808322    11.00000    0.04594    0.09806 =
         0.03143    0.01102    0.01094    0.01180
H3N   2    0.532194    0.409131    0.765895    11.00000   -1.20000
N4    5    0.741123    0.387906    0.827373    11.00000    0.04529    0.12095 =
         0.03519    0.01648    0.01454    0.01221
H4A   2    0.736124    0.368442    0.890254    11.00000   -1.20000
H4B   2    0.797150    0.388731    0.806614    11.00000   -1.20000
N5    5    1.092878    0.239057    0.051563    11.00000    0.05564    0.04486 =
         0.04806    0.00711    0.02250    0.00385
AFIX  43
H5N   2    1.062330    0.240623    0.109706    11.00000   -1.20000
AFIX   0
N6    5    1.023930    0.380525    0.176757    11.00000    0.04631    0.04401 =
         0.03350   -0.00032    0.01322    0.00044
N7    5    0.974916    0.424896    0.253939    11.00000    0.06168    0.03695 =
         0.03969   -0.00302    0.02139   -0.00328
H7N   2    0.975764    0.480086    0.255115    11.00000   -1.20000
N8    5    0.928356    0.299919    0.331169    11.00000    0.07905    0.04275 =
         0.04774   -0.00299    0.03347   -0.00543
H8A   2    0.963527    0.269817    0.291050    11.00000   -1.20000
H8B   2    0.899356    0.270691    0.377820    11.00000   -1.20000
C1    1    0.654939    0.335400    1.248091    11.00000    0.05325    0.11579 =
         0.05662   -0.00063   -0.00735    0.01075
AFIX  43
H1    2    0.717274    0.328145    1.269572    11.00000   -1.20000
AFIX   0
C2    1    0.581014    0.331412    1.313194    11.00000    0.07416    0.10111 =
         0.03920    0.00359    0.00002    0.00836
AFIX  43
H2    2    0.583912    0.322344    1.386647    11.00000   -1.20000
AFIX   0
C3    1    0.497471    0.343658    1.248720    11.00000    0.05897    0.06923 =
         0.03746    0.00025    0.00967    0.00130
C4    1    0.401484    0.344575    1.268931    11.00000    0.06241    0.11219 =
         0.04124    0.00843    0.02008   -0.00057
AFIX  43
H4    2    0.380871    0.335839    1.337870    11.00000   -1.20000
AFIX   0
C5    1    0.338056    0.358502    1.185949    11.00000    0.04735    0.13938 =
         0.05174    0.00821    0.02047   -0.00118
AFIX  43
H5    2    0.274386    0.358734    1.199272    11.00000   -1.20000
AFIX   0
C6    1    0.367775    0.372317    1.081889    11.00000    0.03978    0.11903 =
         0.04386    0.01017    0.00877    0.00462
AFIX  43
H6    2    0.323235    0.381820    1.027532    11.00000   -1.20000
AFIX   0
C7    1    0.462732    0.372243    1.057232    11.00000    0.04187    0.07674 =
         0.03542    0.00206    0.01104    0.00106
C8    1    0.527582    0.357203    1.142794    11.00000    0.04424    0.05905 =
         0.03794   -0.00246    0.01026    0.00246
C9    1    0.488034    0.387894    0.947399    11.00000    0.04155    0.08698 =
         0.03548    0.00553    0.00762    0.00489
AFIX  43
H9    2    0.440539    0.398157    0.896642    11.00000   -1.20000
AFIX   0
C10   1    0.666807    0.403888    0.766083    11.00000    0.04922    0.07511 =
         0.03486    0.00964    0.01382    0.01539
C11   1    1.119788    0.165976    0.000534    11.00000    0.07195    0.04771 =
         0.07369    0.00534    0.02749    0.01104
AFIX  43
H11   2    1.107344    0.110207    0.022896    11.00000   -1.20000
AFIX   0
C12   1    1.167753    0.187260   -0.088331    11.00000    0.06483    0.06097 =
         0.06394   -0.00966    0.02580    0.01108
AFIX  43
H12   2    1.194139    0.149024   -0.135995    11.00000   -1.20000
AFIX   0
C13   1    1.170043    0.277694   -0.094754    11.00000    0.04073    0.06346 =
         0.03834   -0.00093    0.01095    0.00437
C14   1    1.207215    0.338168   -0.165746    11.00000    0.04891    0.07771 =
         0.03461    0.00511    0.01474    0.00506
AFIX  43
H14   2    1.238631    0.319747   -0.225606    11.00000   -1.20000
AFIX   0
C15   1    1.196859    0.424118   -0.146174    11.00000    0.05174    0.07188 =
         0.03998    0.01707    0.01512   -0.00003
AFIX  43
H15   2    1.221979    0.463664   -0.193130    11.00000   -1.20000
AFIX   0
C16   1    1.149046    0.454342   -0.056582    11.00000    0.04794    0.05434 =
         0.04225    0.01148    0.00868   -0.00279
AFIX  43
H16   2    1.142708    0.513227   -0.045973    11.00000   -1.20000
AFIX   0
C17   1    1.110972    0.396888    0.016645    11.00000    0.03503    0.04706 =
         0.03346    0.00519    0.00747    0.00057
C18   1    1.121938    0.309402   -0.003937    11.00000    0.03612    0.05129 =
         0.03420    0.00556    0.00807    0.00157
C19   1    1.060825    0.430412    0.106637    11.00000    0.04554    0.04116 =
         0.03799    0.00174    0.00928   -0.00088
AFIX  43
H19   2    1.054961    0.489645    0.114259    11.00000   -1.20000
AFIX   0
C20   1    0.926882    0.383064    0.328360    11.00000    0.05022    0.04261 =
         0.03220   -0.00199    0.01130   -0.00312
PART   1
O1    6    0.412853    0.446367    0.691848    21.00000    0.07782    0.10350 =
         0.06634    0.01344   -0.00587    0.01565
AFIX 147
H1A   2    0.423380    0.497135    0.679169    21.00000   -1.50000
AFIX   0
C21   1    0.392464    0.402120    0.594340    21.00000    0.12213    0.20311 =
         0.08001   -0.02076   -0.01755   -0.01789
AFIX 137
H21A  2    0.328969    0.413558    0.571547    21.00000   -1.50000
H21B  2    0.400581    0.341423    0.605147    21.00000   -1.50000
H21C  2    0.434097    0.421549    0.540585    21.00000   -1.50000
AFIX   0
PART   2
O1'   6    0.413546    0.368089    0.678535   -21.00000    0.07630    0.11330 =
         0.06862    0.01267    0.00127   -0.00695
AFIX 147
H1'   2    0.469319    0.360518    0.668130   -21.00000   -1.50000
AFIX   0
C21'  1    0.379160    0.409360    0.605893   -21.00000    0.08733    0.11750 =
         0.05711    0.04764   -0.00228    0.04249
AFIX 137
H21D  2    0.342818    0.455555    0.634146   -21.00000   -1.50000
H21E  2    0.339432    0.372857    0.562507   -21.00000   -1.50000
H21F  2    0.427857    0.432523    0.563197   -21.00000   -1.50000
PART   0
 
HKLF 4
 
REM  1 in P2(1)/c
REM R1 =  0.0292 for   4827 Fo > 4sig(Fo)  and  0.0455 for all   6313 data
REM    357 parameters refined using      6 restraints
 
END  
     
WGHT      0.0305      0.7919 
REM Highest difference peak  0.476,  deepest hole -0.482,  1-sigma level  0.074
Q1    1   0.7815  0.2360  0.5187  11.00000  0.05    0.48
Q2    1   0.9198  0.4440  0.4422  11.00000  0.05    0.37
Q3    1   0.6252  0.4490  0.6226  11.00000  0.05    0.28
Q4    1   1.1566  0.3073 -0.0395  11.00000  0.05    0.28
;
#END Loops that were not found in dictionaries
