#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028512.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_7028512
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         'C24 H26 Cd N8 O4 S2, 2(C H4 O)'
_chemical_formula_sum            'C26 H34 Cd N8 O6 S2'
_chemical_formula_weight         731.13
_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                83.91(3)
_cell_angle_beta                 80.87(3)
_cell_angle_gamma                77.10(4)
_cell_formula_units_Z            4
_cell_length_a                   12.223(7)
_cell_length_b                   14.649(9)
_cell_length_c                   19.869(11)
_cell_measurement_reflns_used    2468
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.86
_cell_measurement_theta_min      2.41
_cell_volume                     3415(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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1852
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19610
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.9761
_exptl_absorpt_correction_T_min  0.8881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         12116
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0976P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                5254
_reflns_number_total             12116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53032a.txt
_cod_data_source_block           '[Cd(LH2)2(OAc)2]'
_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.

'_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 (19
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 (12
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7028512
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
Cd1 Cd -0.06038(6) 0.33169(6) 0.25918(4) 0.0660(3) Uani 1 1 d .
S1 S -0.0619(2) 0.3795(2) 0.38085(14) 0.0772(9) Uani 1 1 d .
S2 S -0.2551(2) 0.4096(2) 0.23264(14) 0.0777(9) Uani 1 1 d .
O1 O 0.0081(6) 0.1740(5) 0.2884(3) 0.069(2) Uani 1 1 d .
O2 O -0.0338(5) 0.1999(5) 0.1848(3) 0.0645(19) Uani 1 1 d .
O3 O 0.1120(7) 0.3462(6) 0.2107(3) 0.086(2) Uani 1 1 d .
O4 O 0.0409(7) 0.4565(8) 0.1379(5) 0.120(4) Uani 1 1 d .
N1 N 0.4592(8) 0.3390(7) 0.4396(4) 0.077(3) Uani 1 1 d .
H1N H 0.4119 0.3318 0.4138 0.092 Uiso 1 1 calc R
N2 N 0.2094(6) 0.3615(6) 0.4662(4) 0.062(2) Uani 1 1 d .
N3 N 0.0982(6) 0.3689(6) 0.4555(4) 0.062(2) Uani 1 1 d .
H3N H 0.0433 0.3785 0.4886 0.075 Uiso 1 1 calc R
N4 N 0.1644(7) 0.3390(6) 0.3445(4) 0.071(3) Uani 1 1 d .
H4A H 0.2324 0.3300 0.3539 0.085 Uiso 1 1 calc R
H4B H 0.1529 0.3336 0.3036 0.085 Uiso 1 1 calc R
N5 N -0.2332(8) 0.3359(7) -0.0860(4) 0.081(3) Uani 1 1 d .
H5N H -0.2003 0.3396 -0.0514 0.097 Uiso 1 1 calc R
N6 N -0.3298(6) 0.3776(6) 0.0531(4) 0.060(2) Uani 1 1 d .
N7 N -0.3340(6) 0.3876(6) 0.1229(4) 0.060(2) Uani 1 1 d .
H7N H -0.3952 0.3856 0.1506 0.072 Uiso 1 1 calc R
N8 N -0.1507(7) 0.4056(7) 0.1036(4) 0.083(3) Uani 1 1 d .
H8A H -0.1484 0.4009 0.0606 0.100 Uiso 1 1 calc R
H8B H -0.0920 0.4139 0.1190 0.100 Uiso 1 1 calc R
C1 C 0.5750(10) 0.3274(11) 0.4207(7) 0.099(4) Uani 1 1 d .
H1 H 0.6139 0.3111 0.3781 0.119 Uiso 1 1 calc R
C2 C 0.6226(11) 0.3435(10) 0.4739(7) 0.097(4) Uani 1 1 d .
H2 H 0.6994 0.3402 0.4743 0.116 Uiso 1 1 calc R
C3 C 0.5356(11) 0.3664(10) 0.5285(7) 0.087(4) Uani 1 1 d .
C4 C 0.5284(12) 0.3854(11) 0.5966(7) 0.102(5) Uani 1 1 d .
H4 H 0.5947 0.3837 0.6147 0.122 Uiso 1 1 calc R
C5 C 0.4278(12) 0.4063(12) 0.6369(7) 0.112(6) Uani 1 1 d .
H5 H 0.4258 0.4216 0.6814 0.135 Uiso 1 1 calc R
C6 C 0.3260(11) 0.4053(9) 0.6131(6) 0.093(4) Uani 1 1 d .
H6 H 0.2578 0.4198 0.6420 0.111 Uiso 1 1 calc R
C7 C 0.3258(9) 0.3832(8) 0.5476(5) 0.065(3) Uani 1 1 d .
C8 C 0.4311(10) 0.3639(8) 0.5069(6) 0.069(3) Uani 1 1 d .
C9 C 0.2171(9) 0.3840(8) 0.5259(5) 0.066(3) Uani 1 1 d .
H9 H 0.1511 0.4013 0.5562 0.079 Uiso 1 1 calc R
C10 C 0.0789(8) 0.3607(8) 0.3920(5) 0.060(3) Uani 1 1 d .
C11 C -0.1809(14) 0.3218(10) -0.1520(7) 0.112(5) Uani 1 1 d .
H11 H -0.1037 0.3165 -0.1664 0.134 Uiso 1 1 calc R
C12 C -0.2574(18) 0.3170(11) -0.1927(7) 0.124(6) Uani 1 1 d .
H12 H -0.2418 0.3065 -0.2389 0.148 Uiso 1 1 calc R
C13 C -0.3661(15) 0.3307(10) -0.1526(7) 0.092(4) Uani 1 1 d .
C14 C -0.4733(18) 0.3340(11) -0.1652(8) 0.119(6) Uani 1 1 d .
H14 H -0.4852 0.3252 -0.2090 0.142 Uiso 1 1 calc R
C15 C -0.5639(15) 0.3501(11) -0.1145(7) 0.109(5) Uani 1 1 d .
H15 H -0.6372 0.3531 -0.1232 0.131 Uiso 1 1 calc R
C16 C -0.5428(12) 0.3619(10) -0.0494(6) 0.096(4) Uani 1 1 d .
H16 H -0.6046 0.3732 -0.0152 0.116 Uiso 1 1 calc R
C17 C -0.4380(9) 0.3579(8) -0.0323(5) 0.065(3) Uani 1 1 d .
C18 C -0.3485(10) 0.3431(7) -0.0855(5) 0.063(3) Uani 1 1 d .
C19 C -0.4248(8) 0.3715(8) 0.0363(5) 0.066(3) Uani 1 1 d .
H19 H -0.4877 0.3760 0.0699 0.079 Uiso 1 1 calc R
C20 C -0.2438(8) 0.4002(7) 0.1458(5) 0.057(3) Uani 1 1 d .
C21 C 0.0025(8) 0.1476(7) 0.2336(5) 0.052(3) Uani 1 1 d .
C22 C 0.0475(12) 0.0427(10) 0.2191(6) 0.104(5) Uani 1 1 d .
H22A H 0.1277 0.0316 0.2045 0.157 Uiso 1 1 calc R
H22B H 0.0104 0.0278 0.1838 0.157 Uiso 1 1 calc R
H22C H 0.0321 0.0037 0.2600 0.157 Uiso 1 1 calc R
C23 C 0.1230(8) 0.4048(9) 0.1617(5) 0.066(3) Uani 1 1 d .
C24 C 0.2382(10) 0.4148(10) 0.1295(6) 0.096(4) Uani 1 1 d .
H24A H 0.2926 0.3825 0.1584 0.144 Uiso 1 1 calc R
H24B H 0.2411 0.4802 0.1233 0.144 Uiso 1 1 calc R
H24C H 0.2553 0.3883 0.0859 0.144 Uiso 1 1 calc R
Cd2 Cd 0.49173(6) 0.16613(6) 0.23805(4) 0.0623(3) Uani 1 1 d .
S3 S 0.3251(3) 0.0889(3) 0.26527(14) 0.0790(9) Uani 1 1 d .
S4 S 0.5761(2) 0.1205(2) 0.11560(14) 0.0738(8) Uani 1 1 d .
O5 O 0.4870(5) 0.3243(5) 0.2074(3) 0.0630(19) Uani 1 1 d .
O6 O 0.4048(5) 0.2988(5) 0.3109(3) 0.069(2) Uani 1 1 d .
O7 O 0.6466(6) 0.1512(6) 0.2868(3) 0.083(2) Uani 1 1 d .
O8 O 0.5963(7) 0.0445(8) 0.3604(5) 0.115(4) Uani 1 1 d .
N9 N 0.1260(8) 0.1637(7) 0.5851(4) 0.076(3) Uani 1 1 d .
H9A H 0.1801 0.1603 0.5514 0.091 Uiso 1 1 calc R
N10 N 0.1342(7) 0.1209(6) 0.4433(4) 0.058(2) Uani 1 1 d .
N11 N 0.1747(7) 0.1124(6) 0.3736(4) 0.058(2) Uani 1 1 d .
H11N H 0.1276 0.1151 0.3452 0.070 Uiso 1 1 calc R
N12 N 0.3566(7) 0.0934(7) 0.3942(4) 0.081(3) Uani 1 1 d .
H12A H 0.3322 0.0969 0.4371 0.097 Uiso 1 1 calc R
H12B H 0.4280 0.0855 0.3800 0.097 Uiso 1 1 calc R
N13 N 1.1050(7) 0.1648(7) 0.0543(4) 0.070(3) Uani 1 1 d .
H13N H 1.0419 0.1671 0.0810 0.084 Uiso 1 1 calc R
N14 N 0.8838(6) 0.1339(6) 0.0301(4) 0.054(2) Uani 1 1 d .
N15 N 0.7710(7) 0.1246(6) 0.0421(4) 0.064(2) Uani 1 1 d .
H15N H 0.7394 0.1118 0.0095 0.077 Uiso 1 1 calc R
N16 N 0.7628(7) 0.1584(6) 0.1523(4) 0.067(2) Uani 1 1 d .
H16A H 0.8316 0.1659 0.1429 0.080 Uiso 1 1 calc R
H16B H 0.7269 0.1659 0.1929 0.080 Uiso 1 1 calc R
C25 C 0.1335(13) 0.1818(10) 0.6511(6) 0.101(5) Uani 1 1 d .
H25 H 0.1977 0.1923 0.6661 0.121 Uiso 1 1 calc R
C26 C 0.0333(14) 0.1817(10) 0.6900(7) 0.099(4) Uani 1 1 d .
H26 H 0.0163 0.1922 0.7362 0.118 Uiso 1 1 calc R
C27 C -0.0416(12) 0.1633(9) 0.6492(6) 0.082(4) Uani 1 1 d .
C28 C -0.1554(12) 0.1544(10) 0.6602(7) 0.096(4) Uani 1 1 d .
H28 H -0.1967 0.1598 0.7036 0.115 Uiso 1 1 calc R
C29 C -0.2067(13) 0.1376(11) 0.6061(7) 0.107(5) Uani 1 1 d .
H29 H -0.2821 0.1322 0.6132 0.128 Uiso 1 1 calc R
C30 C -0.1436(9) 0.1292(9) 0.5417(6) 0.080(4) Uani 1 1 d .
H30 H -0.1792 0.1188 0.5060 0.096 Uiso 1 1 calc R
C31 C -0.0335(9) 0.1351(7) 0.5277(5) 0.061(3) Uani 1 1 d .
C32 C 0.0198(9) 0.1521(8) 0.5820(5) 0.065(3) Uani 1 1 d .
C33 C 0.0286(9) 0.1250(8) 0.4589(5) 0.069(3) Uani 1 1 d .
H33 H -0.0123 0.1214 0.4239 0.083 Uiso 1 1 calc R
C34 C 0.2853(8) 0.1001(8) 0.3508(5) 0.065(3) Uani 1 1 d .
C35 C 1.2022(10) 0.1802(10) 0.0719(6) 0.086(4) Uani 1 1 d .
H35 H 1.2106 0.1934 0.1153 0.103 Uiso 1 1 calc R
C36 C 1.2841(10) 0.1737(10) 0.0180(6) 0.089(4) Uani 1 1 d .
H36 H 1.3573 0.1825 0.0173 0.107 Uiso 1 1 calc R
C37 C 1.2384(10) 0.1509(9) -0.0376(6) 0.075(3) Uani 1 1 d .
C38 C 1.2785(10) 0.1339(10) -0.1059(6) 0.088(4) Uani 1 1 d .
H38 H 1.3525 0.1375 -0.1239 0.105 Uiso 1 1 calc R
C39 C 1.2086(10) 0.1118(9) -0.1464(6) 0.085(4) Uani 1 1 d .
H39 H 1.2364 0.0990 -0.1916 0.102 Uiso 1 1 calc R
C40 C 1.0957(10) 0.1083(8) -0.1208(5) 0.075(3) Uani 1 1 d .
H40 H 1.0498 0.0943 -0.1497 0.089 Uiso 1 1 calc R
C41 C 1.0509(8) 0.1250(7) -0.0542(5) 0.060(3) Uani 1 1 d .
C42 C 1.1245(9) 0.1449(8) -0.0127(5) 0.063(3) Uani 1 1 d .
C43 C 0.9342(9) 0.1194(8) -0.0303(5) 0.067(3) Uani 1 1 d .
H43 H 0.8929 0.1041 -0.0614 0.080 Uiso 1 1 calc R
C44 C 0.7126(8) 0.1356(7) 0.1045(5) 0.057(3) Uani 1 1 d .
C45 C 0.4366(9) 0.3498(7) 0.2632(4) 0.052(3) Uani 1 1 d .
C46 C 0.4110(10) 0.4534(9) 0.2754(7) 0.094(4) Uani 1 1 d .
H46A H 0.3305 0.4765 0.2828 0.142 Uiso 1 1 calc R
H46B H 0.4436 0.4875 0.2362 0.142 Uiso 1 1 calc R
H46C H 0.4429 0.4619 0.3148 0.142 Uiso 1 1 calc R
C47 C 0.6614(8) 0.0924(9) 0.3367(5) 0.066(3) Uani 1 1 d .
C48 C 0.7658(10) 0.0833(11) 0.3670(6) 0.108(5) Uani 1 1 d .
H48A H 0.7662 0.0381 0.4056 0.161 Uiso 1 1 calc R
H48B H 0.7692 0.1430 0.3814 0.161 Uiso 1 1 calc R
H48C H 0.8303 0.0629 0.3336 0.161 Uiso 1 1 calc R
O9 O 0.6303(8) -0.1012(8) 0.4605(5) 0.111(3) Uani 1 1 d .
H9B H 0.6279 -0.0511 0.4375 0.166 Uiso 1 1 calc R
C49 C 0.5250(18) -0.1293(13) 0.4646(10) 0.167(8) Uani 1 1 d .
H49A H 0.5228 -0.1816 0.4978 0.251 Uiso 1 1 calc R
H49B H 0.5173 -0.1472 0.4207 0.251 Uiso 1 1 calc R
H49C H 0.4640 -0.0779 0.4779 0.251 Uiso 1 1 calc R
O10 O 0.0504(8) 0.5990(9) 0.0401(5) 0.124(4) Uani 1 1 d .
H10 H 0.0616 0.5564 0.0701 0.186 Uiso 1 1 calc R
C50 C -0.057(2) 0.6248(17) 0.0373(14) 0.253(14) Uani 1 1 d .
H50A H -0.0812 0.5785 0.0161 0.379 Uiso 1 1 calc R
H50B H -0.0715 0.6839 0.0109 0.379 Uiso 1 1 calc R
H50C H -0.0967 0.6313 0.0827 0.379 Uiso 1 1 calc R
O11 O -0.0579(13) 0.3990(11) 0.5752(7) 0.182(6) Uani 1 1 d .
H11A H -0.0363 0.3969 0.6125 0.273 Uiso 1 1 calc RD
C51 C -0.1736(16) 0.3942(16) 0.5850(15) 0.243(14) Uani 1 1 d .
H51A H -0.2175 0.4462 0.6096 0.364 Uiso 1 1 calc RD
H51B H -0.1831 0.3364 0.6105 0.364 Uiso 1 1 calc RD
H51C H -0.1989 0.3966 0.5413 0.364 Uiso 1 1 calc R
O12 O 0.7036(10) 0.0571(10) -0.0698(6) 0.158(5) Uani 1 1 d .
H12C H 0.7277 0.0003 -0.0714 0.237 Uiso 1 1 calc RD
C52 C 0.6125(17) 0.0809(14) -0.0961(11) 0.188(10) Uani 1 1 d .
H52A H 0.6043 0.1447 -0.1152 0.282 Uiso 1 1 calc R
H52B H 0.5493 0.0756 -0.0615 0.282 Uiso 1 1 calc RD
H52C H 0.6150 0.0404 -0.1315 0.282 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'
Cd Cd -0.8075 1.2024 '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
O3 Cd1 O1 90.2(3) y
O3 Cd1 O2 85.6(3) y
O1 Cd1 O2 53.6(2) y
O3 Cd1 S2 132.8(2) y
O1 Cd1 S2 127.99(19) y
O2 Cd1 S2 95.76(16) y
O3 Cd1 S1 101.0(2) y
O1 Cd1 S1 93.07(18) y
O2 Cd1 S1 146.33(16) y
S2 Cd1 S1 103.07(10) y
C10 S1 Cd1 105.4(4) y
C20 S2 Cd1 103.0(3) y
C21 O1 Cd1 95.3(5) ?
C21 O2 Cd1 86.5(6) ?
C23 O3 Cd1 119.5(7) ?
C1 N1 C8 109.4(9) ?
C9 N2 N3 112.9(8) ?
C10 N3 N2 118.0(8) ?
C11 N5 C18 107.5(11) ?
C19 N6 N7 113.8(8) ?
C20 N7 N6 119.6(8) ?
C2 C1 N1 109.2(12) ?
C1 C2 C3 107.8(11) ?
C4 C3 C2 136.4(12) ?
C4 C3 C8 115.3(13) ?
C2 C3 C8 108.3(10) ?
C5 C4 C3 121.6(11) ?
C4 C5 C6 121.4(12) ?
C7 C6 C5 120.8(13) ?
C6 C7 C8 116.3(10) ?
C6 C7 C9 118.2(11) ?
C8 C7 C9 125.5(9) ?
N1 C8 C7 130.2(9) ?
N1 C8 C3 105.3(11) ?
C7 C8 C3 124.5(10) ?
N2 C9 C7 122.2(10) ?
N4 C10 N3 119.3(8) ?
N4 C10 S1 125.1(7) ?
N3 C10 S1 115.6(8) ?
C12 C11 N5 110.5(15) ?
C11 C12 C13 108.0(13) ?
C14 C13 C18 119.2(14) ?
C14 C13 C12 134.8(15) ?
C18 C13 C12 106.1(13) ?
C13 C14 C15 121.0(13) ?
C14 C15 C16 117.9(14) ?
C17 C16 C15 124.7(14) ?
C16 C17 C18 115.7(10) ?
C16 C17 C19 120.6(11) ?
C18 C17 C19 123.7(9) ?
N5 C18 C17 130.5(9) ?
N5 C18 C13 107.9(11) ?
C17 C18 C13 121.5(11) ?
N6 C19 C17 122.7(10) ?
N7 C20 N8 120.6(9) ?
N7 C20 S2 116.7(8) ?
N8 C20 S2 122.7(8) ?
O1 C21 O2 124.5(10) ?
O1 C21 C22 120.2(8) ?
O2 C21 C22 115.2(9) ?
O4 C23 O3 122.8(10) ?
O4 C23 C24 117.7(10) ?
O3 C23 C24 119.6(9) ?
O7 Cd2 O5 91.8(3) ?
O7 Cd2 O6 87.1(3) ?
O5 Cd2 O6 53.6(2) ?
O7 Cd2 S3 132.4(2) ?
O5 Cd2 S3 126.68(17) ?
O6 Cd2 S3 94.50(19) ?
O7 Cd2 S4 101.9(2) ?
O5 Cd2 S4 92.1(2) ?
O6 Cd2 S4 145.07(18) ?
S3 Cd2 S4 103.30(10) ?
C34 S3 Cd2 103.4(4) ?
C44 S4 Cd2 105.6(4) ?
C45 O5 Cd2 94.1(6) ?
C45 O6 Cd2 86.7(6) ?
C47 O7 Cd2 118.6(7) ?
C32 N9 C25 109.3(10) ?
C33 N10 N11 114.5(8) ?
C34 N11 N10 120.9(7) ?
C35 N13 C42 108.6(9) ?
C43 N14 N15 115.3(8) ?
C44 N15 N14 119.4(8) ?
C26 C25 N9 109.0(13) ?
C25 C26 C27 108.5(12) ?
C26 C27 C28 135.1(13) ?
C26 C27 C32 106.8(12) ?
C28 C27 C32 118.1(11) ?
C29 C28 C27 120.3(12) ?
C30 C29 C28 119.1(13) ?
C31 C30 C29 123.9(12) ?
C30 C31 C32 117.8(10) ?
C30 C31 C33 121.4(10) ?
C32 C31 C33 120.9(10) ?
N9 C32 C31 132.6(10) ?
N9 C32 C27 106.5(10) ?
C31 C32 C27 120.9(10) ?
N10 C33 C31 124.8(10) ?
N12 C34 N11 119.3(9) ?
N12 C34 S3 123.7(8) ?
N11 C34 S3 116.9(7) ?
C36 C35 N13 110.8(10) ?
C35 C36 C37 107.2(10) ?
C38 C37 C36 135.8(12) ?
C38 C37 C42 117.8(11) ?
C36 C37 C42 106.5(10) ?
C39 C38 C37 120.0(11) ?
C38 C39 C40 120.9(12) ?
C41 C40 C39 121.9(11) ?
C40 C41 C42 116.5(10) ?
C40 C41 C43 119.5(10) ?
C42 C41 C43 124.0(10) ?
N13 C42 C41 130.1(10) ?
N13 C42 C37 107.0(9) ?
C41 C42 C37 122.9(10) ?
N14 C43 C41 124.9(9) ?
N16 C44 N15 118.4(9) ?
N16 C44 S4 125.0(8) ?
N15 C44 S4 116.6(7) ?
O6 C45 O5 125.6(10) ?
O6 C45 C46 115.5(10) ?
O5 C45 C46 118.9(9) ?
O8 C47 O7 123.8(9) ?
O8 C47 C48 119.1(10) ?
O7 C47 C48 117.2(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O3 2.219(8) y
Cd1 O1 2.319(8) y
Cd1 O2 2.488(7) y
Cd1 S2 2.510(3) y
Cd1 S1 2.583(3) y
S1 C10 1.727(10) y
S2 C20 1.727(10) y
O1 C21 1.209(11) y
O2 C21 1.247(9) y
O3 C23 1.240(12) y
O4 C23 1.241(12) y
N1 C1 1.382(15) ?
N1 C8 1.393(13) ?
N2 C9 1.287(12) y
N2 N3 1.388(10) y
N3 C10 1.342(11) y
N4 C10 1.299(11) y
N5 C11 1.381(15) ?
N5 C18 1.388(14) ?
N6 C19 1.282(11) y
N6 N7 1.403(10) y
N7 C20 1.312(11) y
N8 C20 1.315(12) y
C1 C2 1.351(16) ?
C2 C3 1.405(17) ?
C3 C4 1.395(17) ?
C3 C8 1.420(15) ?
C4 C5 1.349(18) ?
C5 C6 1.402(15) ?
C6 C7 1.375(14) ?
C7 C8 1.396(15) ?
C7 C9 1.457(13) ?
C11 C12 1.35(2) ?
C12 C13 1.42(2) ?
C13 C14 1.36(2) ?
C13 C18 1.420(16) ?
C14 C15 1.37(2) ?
C15 C16 1.393(16) ?
C16 C17 1.364(15) ?
C17 C18 1.391(14) ?
C17 C19 1.437(13) ?
C21 C22 1.554(16) ?
C23 C24 1.483(15) ?
Cd2 O7 2.219(7) ?
Cd2 O5 2.322(7) ?
Cd2 O6 2.487(7) ?
Cd2 S3 2.503(3) ?
Cd2 S4 2.583(3) ?
S3 C34 1.707(10) ?
S4 C44 1.708(10) ?
O5 C45 1.231(10) ?
O6 C45 1.213(11) ?
O7 C47 1.250(12) ?
O8 C47 1.187(13) ?
N9 C32 1.358(13) ?
N9 C25 1.388(13) ?
N10 C33 1.268(12) ?
N10 N11 1.404(10) ?
N11 C34 1.334(12) ?
N12 C34 1.301(11) ?
N13 C35 1.359(12) ?
N13 C42 1.366(12) ?
N14 C43 1.275(12) ?
N14 N15 1.397(10) ?
N15 C44 1.337(12) ?
N16 C44 1.317(11) ?
C25 C26 1.341(18) ?
C26 C27 1.399(17) ?
C27 C28 1.407(17) ?
C27 C32 1.431(15) ?
C28 C29 1.394(18) ?
C29 C30 1.389(17) ?
C30 C31 1.350(14) ?
C31 C32 1.416(14) ?
C31 C33 1.458(14) ?
C35 C36 1.340(16) ?
C36 C37 1.414(15) ?
C37 C38 1.396(15) ?
C37 C42 1.421(15) ?
C38 C39 1.372(16) ?
C39 C40 1.403(16) ?
C40 C41 1.376(14) ?
C41 C42 1.406(14) ?
C41 C43 1.447(14) ?
C45 C46 1.517(15) ?
C47 C48 1.469(13) ?
O9 C49 1.42(2) ?
O10 C50 1.29(2) ?
O11 C51 1.41(3) ?
O12 C52 1.267(16) ?
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 O6 0.86 2.17 2.891(10) 141.3 .
N1 H1N N2 0.86 2.49 2.964(12) 115.6 .
N3 H3N O11 0.86 1.96 2.811(16) 168.5 .
N4 H4A O6 0.86 2.11 2.849(11) 143.5 .
N4 H4B O3 0.86 1.97 2.816(10) 169.2 .
N5 H5N O10 0.86 2.26 2.917(15) 132.7 2_565
N5 H5N N6 0.86 2.44 2.898(12) 114.3 .
N7 H7N O5 0.86 2.00 2.807(10) 155.9 1_455
N8 H8A O10 0.86 2.16 2.925(13) 147.4 2_565
N8 H8B O4 0.86 1.97 2.810(12) 166.8 .
N9 H9A O9 0.86 2.27 2.937(14) 134.7 2_656
N9 H9A N10 0.86 2.46 2.931(11) 115.2 .
N11 H11N O1 0.86 1.98 2.789(9) 157.2 .
N12 H12A O9 0.86 2.17 2.932(12) 148.3 2_656
N12 H12B O8 0.86 2.00 2.844(12) 168.4 .
N13 H13N O2 0.86 2.18 2.891(11) 140.1 1_655
N13 H13N N14 0.86 2.48 2.959(11) 116.1 .
N15 H15N O12 0.86 1.99 2.830(12) 165.0 .
N16 H16A O2 0.86 2.13 2.869(10) 143.8 1_655
N16 H16B O7 0.86 1.98 2.823(10) 166.7 .
O9 H9B O8 0.82 1.99 2.766(12) 158.4 .
O10 H10 O4 0.82 1.91 2.706(13) 162.5 .
#BEGIN Loops that were not found in dictionaries:
loop_
_shelx_res_file
;
TITL [Cd(LH2)2(OAc)2]
CELL 0.71073  12.2228  14.6495  19.8687  83.911  80.867  77.101
ZERR   4.00   0.0066   0.0092   0.0110   0.033   0.032   0.036
LATT 1
SFAC C  H  Cd N  O  S
UNIT 104  136  4 32  24  8
omit 0 1 1
omit 1 1 1
OMIT -2 50.5
L.S. 12
dang -2.2 0.01 H11A H51A
dang -2.2 0.01 H11A H51B
DANG -2.2 0.01 H12C H52B
acta
SIZE 0.030 0.110 0.150
TEMP 23.000
WGHT    0.097600
FVAR       0.15916
CD1   3   -0.060378    0.331690    0.259179    11.00000    0.05624    0.08755 =
         0.05797   -0.00213   -0.01765   -0.01760
S1    6   -0.061892    0.379501    0.380848    11.00000    0.04472    0.12344 =
         0.06255   -0.02420   -0.00707   -0.00831
S2    6   -0.255073    0.409591    0.232640    11.00000    0.05293    0.11994 =
         0.06153   -0.01154   -0.01647   -0.01249
O1    5    0.008127    0.174034    0.288364    11.00000    0.07262    0.10069 =
         0.04406    0.00193   -0.01903   -0.03428
O2    5   -0.033849    0.199947    0.184783    11.00000    0.06413    0.08336 =
         0.05383   -0.00153   -0.01585   -0.02811
O3    5    0.112050    0.346181    0.210736    11.00000    0.09929    0.12304 =
         0.04391    0.01432   -0.00376   -0.05196
O4    5    0.040913    0.456477    0.137855    11.00000    0.05622    0.17825 =
         0.12976    0.04477   -0.02387   -0.05230
N1    4    0.459235    0.338955    0.439574    11.00000    0.06781    0.10635 =
         0.05881   -0.01208   -0.01502   -0.01519
AFIX  43
H1N   2    0.411925    0.331834    0.413807    11.00000   -1.20000
AFIX   0
N2    4    0.209428    0.361509    0.466212    11.00000    0.05176    0.07546 =
         0.06224   -0.01053   -0.01533   -0.01041
N3    4    0.098183    0.368912    0.455482    11.00000    0.04640    0.09518 =
         0.04954   -0.00869   -0.00690   -0.02200
AFIX  43
H3N   2    0.043257    0.378467    0.488554    11.00000   -1.20000
AFIX   0
N4    4    0.164369    0.339003    0.344470    11.00000    0.04801    0.11563 =
         0.04992   -0.00944   -0.01796   -0.01092
AFIX  93
H4A   2    0.232435    0.330044    0.353867    11.00000   -1.20000
H4B   2    0.152924    0.333580    0.303612    11.00000   -1.20000
AFIX   0
N5    4   -0.233185    0.335921   -0.085963    11.00000    0.08619    0.09624 =
         0.05155    0.00214    0.00573   -0.01611
AFIX  43
H5N   2   -0.200329    0.339557   -0.051432    11.00000   -1.20000
AFIX   0
N6    4   -0.329779    0.377587    0.053050    11.00000    0.04347    0.08340 =
         0.04719    0.00595   -0.00588   -0.00761
N7    4   -0.333967    0.387627    0.122906    11.00000    0.03836    0.09278 =
         0.04771   -0.00520   -0.00269   -0.01538
AFIX  43
H7N   2   -0.395232    0.385559    0.150563    11.00000   -1.20000
AFIX   0
N8    4   -0.150672    0.405622    0.103611    11.00000    0.05966    0.14685 =
         0.04523    0.02388   -0.01329   -0.03798
AFIX  93
H8A   2   -0.148431    0.400933    0.060610    11.00000   -1.20000
H8B   2   -0.091968    0.413864    0.119031    11.00000   -1.20000
AFIX   0
C1    1    0.574979    0.327396    0.420698    11.00000    0.06193    0.14526 =
         0.09004   -0.01144   -0.01637   -0.01375
AFIX  43
H1    2    0.613910    0.311075    0.378079    11.00000   -1.20000
AFIX   0
C2    1    0.622649    0.343547    0.473924    11.00000    0.05861    0.13697 =
         0.10217   -0.01228   -0.03019   -0.02062
AFIX  43
H2    2    0.699433    0.340163    0.474336    11.00000   -1.20000
AFIX   0
C3    1    0.535616    0.366366    0.528546    11.00000    0.07497    0.10403 =
         0.09083   -0.02990   -0.03140   -0.01173
C4    1    0.528444    0.385405    0.596620    11.00000    0.07590    0.13630 =
         0.10184   -0.03646   -0.03732   -0.01021
AFIX  43
H4    2    0.594655    0.383665    0.614656    11.00000   -1.20000
AFIX   0
C5    1    0.427790    0.406274    0.636900    11.00000    0.08310    0.17225 =
         0.09694   -0.06563   -0.03876   -0.01440
AFIX  43
H5    2    0.425835    0.421625    0.681371    11.00000   -1.20000
AFIX   0
C6    1    0.326012    0.405309    0.613123    11.00000    0.09699    0.10765 =
         0.08335   -0.03215   -0.03684   -0.01416
AFIX  43
H6    2    0.257814    0.419785    0.642045    11.00000   -1.20000
AFIX   0
C7    1    0.325764    0.383239    0.547613    11.00000    0.06743    0.07410 =
         0.05281   -0.01736   -0.01623   -0.00254
C8    1    0.431105    0.363946    0.506862    11.00000    0.06998    0.07124 =
         0.06857   -0.01317   -0.02208   -0.00769
C9    1    0.217137    0.384002    0.525904    11.00000    0.05689    0.08677 =
         0.05521   -0.00562   -0.00800   -0.01795
AFIX  43
H9    2    0.151126    0.401333    0.556217    11.00000   -1.20000
AFIX   0
C10   1    0.078872    0.360721    0.391977    11.00000    0.04371    0.08337 =
         0.05016   -0.00997   -0.00168   -0.00809
C11   1   -0.180903    0.321846   -0.152042    11.00000    0.12274    0.11254 =
         0.07824   -0.00305    0.01697   -0.00149
AFIX  43
H11   2   -0.103676    0.316459   -0.166442    11.00000   -1.20000
AFIX   0
C12   1   -0.257370    0.317012   -0.192711    11.00000    0.18644    0.11376 =
         0.06608   -0.02395   -0.00955   -0.02019
AFIX  43
H12   2   -0.241781    0.306543   -0.238944    11.00000   -1.20000
AFIX   0
C13   1   -0.366083    0.330712   -0.152597    11.00000    0.12110    0.08906 =
         0.06453    0.01029    0.00423   -0.03801
C14   1   -0.473280    0.334017   -0.165229    11.00000    0.17502    0.12224 =
         0.08088    0.01572   -0.06162   -0.05749
AFIX  43
H14   2   -0.485157    0.325211   -0.208961    11.00000   -1.20000
AFIX   0
C15   1   -0.563899    0.350122   -0.114482    11.00000    0.14180    0.13321 =
         0.07416    0.01952   -0.04938   -0.06227
AFIX  43
H15   2   -0.637197    0.353116   -0.123217    11.00000   -1.20000
AFIX   0
C16   1   -0.542797    0.361864   -0.049418    11.00000    0.10923    0.11203 =
         0.08319    0.01893   -0.03945   -0.04929
AFIX  43
H16   2   -0.604561    0.373215   -0.015196    11.00000   -1.20000
AFIX   0
C17   1   -0.437954    0.357899   -0.032320    11.00000    0.05990    0.08561 =
         0.04962   -0.00234   -0.00305   -0.01963
C18   1   -0.348460    0.343125   -0.085483    11.00000    0.07764    0.05617 =
         0.05719    0.01210   -0.01159   -0.02165
C19   1   -0.424757    0.371452    0.036282    11.00000    0.04966    0.09415 =
         0.05740    0.01370   -0.01382   -0.02578
AFIX  43
H19   2   -0.487677    0.375954    0.069869    11.00000   -1.20000
AFIX   0
C20   1   -0.243839    0.400189    0.145775    11.00000    0.04500    0.07060 =
         0.05054    0.01191   -0.00552   -0.00811
C21   1    0.002501    0.147612    0.233627    11.00000    0.05463    0.05930 =
         0.04071    0.00864   -0.00113   -0.01978
C22   1    0.047473    0.042658    0.219085    11.00000    0.12933    0.11118 =
         0.08325    0.00169   -0.04610   -0.02947
AFIX 137
H22A  2    0.127745    0.031600    0.204504    11.00000   -1.50000
H22B  2    0.010392    0.027808    0.183797    11.00000   -1.50000
H22C  2    0.032056    0.003745    0.259975    11.00000   -1.50000
AFIX   0
C23   1    0.122957    0.404794    0.161701    11.00000    0.04675    0.10467 =
         0.05498   -0.01182   -0.00895   -0.02675
C24   1    0.238159    0.414824    0.129473    11.00000    0.06486    0.12449 =
         0.10127    0.01522   -0.01317   -0.03575
AFIX 137
H24A  2    0.292641    0.382471    0.158415    11.00000   -1.50000
H24B  2    0.241131    0.480156    0.123253    11.00000   -1.50000
H24C  2    0.255258    0.388335    0.085893    11.00000   -1.50000
AFIX   0
CD2   3    0.491731    0.166133    0.238053    11.00000    0.04959    0.07935 =
         0.05705   -0.00076   -0.00107   -0.01819
S3    6    0.325145    0.088941    0.265266    11.00000    0.07004    0.11809 =
         0.06035   -0.00961   -0.00107   -0.04793
S4    6    0.576065    0.120532    0.115599    11.00000    0.04673    0.11090 =
         0.07063   -0.02343   -0.00019   -0.02906
O5    5    0.487014    0.324254    0.207390    11.00000    0.04161    0.08448 =
         0.05851   -0.00452   -0.00061   -0.00908
O6    5    0.404830    0.298760    0.310888    11.00000    0.05931    0.09659 =
         0.04933   -0.00931    0.00354   -0.02149
O7    5    0.646643    0.151247    0.286814    11.00000    0.06997    0.12856 =
         0.04110    0.02385   -0.00774   -0.01813
O8    5    0.596272    0.044486    0.360399    11.00000    0.05886    0.15364 =
         0.13014    0.05927   -0.03296   -0.03588
N9    4    0.126045    0.163683    0.585061    11.00000    0.07709    0.09686 =
         0.05652   -0.00364   -0.01113   -0.02265
AFIX  43
H9A   2    0.180142    0.160317    0.551373    11.00000   -1.20000
AFIX   0
N10   4    0.134163    0.120895    0.443347    11.00000    0.05741    0.06990 =
         0.04379    0.00489   -0.00849   -0.01202
N11   4    0.174714    0.112393    0.373629    11.00000    0.05347    0.08148 =
         0.04706   -0.00002   -0.01430   -0.02694
AFIX  43
H11N  2    0.127596    0.115143    0.345233    11.00000   -1.20000
AFIX   0
N12   4    0.356556    0.093414    0.394181    11.00000    0.04819    0.14555 =
         0.04806    0.00867   -0.00224   -0.02818
AFIX  93
H12A  2    0.332187    0.096914    0.437077    11.00000   -1.20000
H12B  2    0.428017    0.085488    0.379956    11.00000   -1.20000
AFIX   0
N13   4    1.105035    0.164768    0.054350    11.00000    0.06457    0.10136 =
         0.05044   -0.01837    0.00231   -0.03135
AFIX  43
H13N  2    1.041903    0.167147    0.081023    11.00000   -1.20000
AFIX   0
N14   4    0.883812    0.133946    0.030070    11.00000    0.04935    0.07376 =
         0.04435   -0.00565   -0.00469   -0.02747
N15   4    0.770990    0.124569    0.042064    11.00000    0.05025    0.09678 =
         0.05535   -0.00588   -0.00933   -0.03372
AFIX  43
H15N  2    0.739370    0.111801    0.009525    11.00000   -1.20000
AFIX   0
N16   4    0.762823    0.158440    0.152320    11.00000    0.05188    0.10873 =
         0.04495   -0.01410    0.00063   -0.02930
AFIX  93
H16A  2    0.831574    0.165878    0.142945    11.00000   -1.20000
H16B  2    0.726891    0.165912    0.192894    11.00000   -1.20000
AFIX   0
C25   1    0.133533    0.181805    0.651142    11.00000    0.10608    0.13597 =
         0.06269   -0.02127   -0.02366   -0.01436
AFIX  43
H25   2    0.197727    0.192305    0.666080    11.00000   -1.20000
AFIX   0
C26   1    0.033261    0.181730    0.689973    11.00000    0.12425    0.10902 =
         0.06330   -0.01577   -0.01640   -0.01881
AFIX  43
H26   2    0.016320    0.192163    0.736194    11.00000   -1.20000
AFIX   0
C27   1   -0.041565    0.163310    0.649222    11.00000    0.09622    0.08349 =
         0.06107    0.00689   -0.01164   -0.01409
C28   1   -0.155433    0.154448    0.660167    11.00000    0.08455    0.10891 =
         0.07762   -0.00022    0.02640   -0.01365
AFIX  43
H28   2   -0.196694    0.159826    0.703636    11.00000   -1.20000
AFIX   0
C29   1   -0.206691    0.137637    0.606128    11.00000    0.08861    0.13080 =
         0.09341    0.01505    0.00232   -0.02740
AFIX  43
H29   2   -0.282082    0.132153    0.613163    11.00000   -1.20000
AFIX   0
C30   1   -0.143578    0.129200    0.541658    11.00000    0.05798    0.11075 =
         0.07079    0.00596   -0.00066   -0.02973
AFIX  43
H30   2   -0.179240    0.118847    0.506012    11.00000   -1.20000
AFIX   0
C31   1   -0.033545    0.135133    0.527656    11.00000    0.07026    0.06693 =
         0.04612    0.00451   -0.00318   -0.01998
C32   1    0.019816    0.152104    0.581979    11.00000    0.06783    0.07291 =
         0.04556    0.00663    0.00369   -0.01261
C33   1    0.028568    0.125045    0.458921    11.00000    0.05967    0.08631 =
         0.05151   -0.00084   -0.00004   -0.00370
AFIX  43
H33   2   -0.012275    0.121388    0.423948    11.00000   -1.20000
AFIX   0
C34   1    0.285329    0.100108    0.350818    11.00000    0.05214    0.08714 =
         0.05852    0.01389   -0.00964   -0.02795
C35   1    1.202159    0.180152    0.071851    11.00000    0.06403    0.12445 =
         0.08131   -0.03385   -0.01796   -0.02682
AFIX  43
H35   2    1.210578    0.193373    0.115272    11.00000   -1.20000
AFIX   0
C36   1    1.284132    0.173669    0.017996    11.00000    0.06223    0.13890 =
         0.07941   -0.02491   -0.00347   -0.04509
AFIX  43
H36   2    1.357345    0.182473    0.017310    11.00000   -1.20000
AFIX   0
C37   1    1.238412    0.150931   -0.037587    11.00000    0.07082    0.08141 =
         0.07417   -0.01796    0.02194   -0.03773
C38   1    1.278455    0.133884   -0.105879    11.00000    0.06309    0.11735 =
         0.07802   -0.00908    0.01527   -0.02519
AFIX  43
H38   2    1.352528    0.137504   -0.123861    11.00000   -1.20000
AFIX   0
C39   1    1.208582    0.111801   -0.146449    11.00000    0.07341    0.10907 =
         0.07060   -0.00905    0.00441   -0.02591
AFIX  43
H39   2    1.236412    0.098976   -0.191564    11.00000   -1.20000
AFIX   0
C40   1    1.095691    0.108291   -0.120835    11.00000    0.07463    0.09763 =
         0.05309   -0.00746    0.00223   -0.02856
AFIX  43
H40   2    1.049839    0.094266   -0.149745    11.00000   -1.20000
AFIX   0
C41   1    1.050891    0.125006   -0.054163    11.00000    0.05873    0.07222 =
         0.05090    0.00950   -0.00491   -0.02588
C42   1    1.124485    0.144894   -0.012702    11.00000    0.06564    0.07067 =
         0.05305   -0.00138    0.00041   -0.02338
C43   1    0.934242    0.119413   -0.030338    11.00000    0.06517    0.08458 =
         0.06040   -0.01350   -0.01393   -0.02738
AFIX  43
H43   2    0.892948    0.104073   -0.061394    11.00000   -1.20000
AFIX   0
C44   1    0.712570    0.135609    0.104548    11.00000    0.04903    0.06090 =
         0.06088    0.00094   -0.00789   -0.01656
C45   1    0.436559    0.349841    0.263157    11.00000    0.06712    0.06503 =
         0.02185    0.00094   -0.00485   -0.01472
C46   1    0.411050    0.453410    0.275363    11.00000    0.08380    0.08672 =
         0.11471   -0.00133   -0.02103   -0.01949
AFIX 137
H46A  2    0.330479    0.476458    0.282805    11.00000   -1.50000
H46B  2    0.443601    0.487466    0.236164    11.00000   -1.50000
H46C  2    0.442925    0.461853    0.314846    11.00000   -1.50000
AFIX   0
C47   1    0.661375    0.092434    0.336707    11.00000    0.03433    0.10114 =
         0.06102    0.00031    0.00201   -0.01699
C48   1    0.765804    0.083317    0.366955    11.00000    0.07015    0.15929 =
         0.09757    0.01323   -0.03535   -0.02726
AFIX 137
H48A  2    0.766154    0.038102    0.405650    11.00000   -1.50000
H48B  2    0.769189    0.142998    0.381399    11.00000   -1.50000
H48C  2    0.830305    0.062895    0.333579    11.00000   -1.50000
AFIX   0
O9    5    0.630348   -0.101208    0.460533    11.00000    0.08591    0.15871 =
         0.09095    0.03744   -0.03102   -0.04064
AFIX 147
H9B   2    0.627917   -0.051083    0.437526    11.00000   -1.50000
AFIX   0
C49   1    0.525019   -0.129265    0.464576    11.00000    0.20423    0.13170 =
         0.16779    0.02973   -0.06707   -0.02842
AFIX 137
H49A  2    0.522780   -0.181625    0.497823    11.00000   -1.50000
H49B  2    0.517306   -0.147182    0.420750    11.00000   -1.50000
H49C  2    0.463987   -0.077897    0.477879    11.00000   -1.50000
AFIX   0
O10   5    0.050423    0.599016    0.040111    11.00000    0.07153    0.19184 =
         0.09500    0.04476   -0.01080   -0.02580
AFIX 147
H10   2    0.061589    0.556398    0.070104    11.00000   -1.50000
AFIX   0
C50   1   -0.056526    0.624816    0.037282    11.00000    0.24808    0.17044 =
         0.31301    0.02631   -0.07319    0.01462
AFIX 137
H50A  2   -0.081224    0.578458    0.016115    11.00000   -1.50000
H50B  2   -0.071460    0.683947    0.010916    11.00000   -1.50000
H50C  2   -0.096750    0.631306    0.082701    11.00000   -1.50000
AFIX   0
O11   5   -0.057883    0.399042    0.575216    11.00000    0.15520    0.16762 =
         0.19575   -0.01048    0.03534   -0.02092
AFIX 147
H11A  2   -0.036289    0.396919    0.612483    11.00000   -1.50000
AFIX   0
C51   1   -0.173607    0.394173    0.584967    11.00000    0.17357    0.14945 =
         0.38664    0.08393   -0.02889   -0.04887
AFIX 137
H51A  2   -0.217471    0.446177    0.609641    11.00000   -1.50000
H51B  2   -0.183057    0.336403    0.610545    11.00000   -1.50000
H51C  2   -0.198880    0.396633    0.541337    11.00000   -1.50000
AFIX   0
O12   5    0.703559    0.057059   -0.069806    11.00000    0.10887    0.24624 =
         0.14615   -0.07226   -0.04908   -0.04364
AFIX 147
H12C  2    0.727703    0.000307   -0.071410    11.00000   -1.50000
AFIX   0
C52   1    0.612507    0.080890   -0.096112    11.00000    0.18104    0.16972 =
         0.23339    0.00595   -0.13600   -0.01172
AFIX 137
H52A  2    0.604273    0.144671   -0.115169    11.00000   -1.50000
H52B  2    0.549287    0.075621   -0.061548    11.00000   -1.50000
H52C  2    0.614988    0.040430   -0.131545    11.00000   -1.50000
 
HKLF 4
 
REM  sad in P-1
REM R1 =  0.0800 for   5254 Fo > 4sig(Fo)  and  0.1902 for all  12116 data
REM    787 parameters refined using      3 restraints
 
END  
     
WGHT      0.0959      0.0000 
REM Highest difference peak  0.939,  deepest hole -0.843,  1-sigma level  0.118
Q1    1   0.0016  0.2757  0.2649  11.00000  0.05    0.94
Q2    1   0.5102  0.2202  0.2606  11.00000  0.05    0.81
Q3    1   0.2458  0.2203  0.2624  11.00000  0.05    0.75
Q4    1  -0.0352  0.3659  0.2275  11.00000  0.05    0.73
;
#END Loops that were not found in dictionaries
