#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:49:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179991 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/85/7028515.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_7028515
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         'C28 H23 N4 P Pt S, 0.75(C H4 O)'
_chemical_formula_sum            'C28.75 H26 N4 O0.75 P Pt S'
_chemical_formula_weight         697.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   39.5689(12)
_cell_length_b                   39.5689(12)
_cell_length_c                   9.2324(3)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.28
_cell_volume                     12518.5(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            40144
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    5.204
_exptl_absorpt_correction_T_max  0.5983
_exptl_absorpt_correction_T_min  0.2953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6147
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.009
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0248
_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)+(0.0281P)²+56.5045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                5556
_reflns_number_total             6380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53032a.txt
_cod_data_source_block           '[Pt(L)(PPh3)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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.

'_refine_ls_hydrogen_treatment' value 'MIXED' changed to
'mixed' 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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7028515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Pt1 Pt 0.491054(4) 0.092807(4) 0.396947(13) 0.02872(5) Uani 1 1 d .
S1 S 0.45215(3) 0.04724(3) 0.23454(11) 0.0394(2) Uani 1 1 d .
P1 P 0.54482(2) 0.10715(2) 0.26816(9) 0.02653(17) Uani 1 1 d .
N1 N 0.52158(9) 0.13101(9) 0.5596(3) 0.0351(6) Uani 1 1 d .
N2 N 0.43883(9) 0.07917(9) 0.4948(3) 0.0396(7) Uani 1 1 d .
N3 N 0.40384(9) 0.05021(10) 0.4365(4) 0.0452(8) Uani 1 1 d .
N4 N 0.37574(11) 0.00571(11) 0.2523(5) 0.0569(10) Uani 1 1 d .
H4A H 0.3802(15) -0.0004(15) 0.155(6) 0.068 Uiso 1 1 d .
H4B H 0.3521(16) -0.0019(15) 0.292(5) 0.068 Uiso 1 1 d .
C1 C 0.56088(12) 0.15113(13) 0.5915(4) 0.0439(9) Uani 1 1 d .
H1 H 0.5801 0.1493 0.5359 0.053 Uiso 1 1 calc R
C2 C 0.56906(14) 0.17389(13) 0.7120(4) 0.0497(10) Uani 1 1 d .
H2 H 0.5940 0.1903 0.7534 0.060 Uiso 1 1 calc R
C3 C 0.53294(14) 0.16818(12) 0.7624(4) 0.0474(10) Uani 1 1 d .
C4 C 0.52155(18) 0.18282(14) 0.8794(5) 0.0629(14) Uani 1 1 d .
H4 H 0.5405 0.2012 0.9443 0.076 Uiso 1 1 calc R
C5 C 0.4828(2) 0.17022(16) 0.8987(5) 0.0744(17) Uani 1 1 d .
H5 H 0.4751 0.1804 0.9773 0.089 Uiso 1 1 calc R
C6 C 0.45461(17) 0.14344(15) 0.8083(5) 0.0653(14) Uani 1 1 d .
H6 H 0.4280 0.1353 0.8262 0.078 Uiso 1 1 calc R
C7 C 0.46452(13) 0.12755(13) 0.6880(4) 0.0478(10) Uani 1 1 d .
C8 C 0.50422(12) 0.14116(12) 0.6660(4) 0.0404(9) Uani 1 1 d .
C9 C 0.43455(13) 0.09791(13) 0.6052(4) 0.0489(11) Uani 1 1 d .
H9 H 0.4086 0.0906 0.6314 0.059 Uiso 1 1 calc R
C10 C 0.40763(11) 0.03456(11) 0.3188(5) 0.0442(9) Uani 1 1 d .
C11 C 0.56236(11) 0.18479(10) 0.2712(4) 0.0340(7) Uani 1 1 d .
H11 H 0.5405 0.1758 0.3340 0.041 Uiso 1 1 calc R
C12 C 0.58330(12) 0.22398(11) 0.2317(4) 0.0426(9) Uani 1 1 d .
H12 H 0.5756 0.2417 0.2669 0.051 Uiso 1 1 calc R
C13 C 0.61532(13) 0.23709(11) 0.1412(4) 0.0469(9) Uani 1 1 d .
H13 H 0.6299 0.2639 0.1156 0.056 Uiso 1 1 calc R
C14 C 0.62613(12) 0.21126(11) 0.0880(4) 0.0443(9) Uani 1 1 d .
H14 H 0.6481 0.2204 0.0259 0.053 Uiso 1 1 calc R
C15 C 0.60501(10) 0.17197(10) 0.1248(4) 0.0361(8) Uani 1 1 d .
H15 H 0.6122 0.1542 0.0859 0.043 Uiso 1 1 calc R
C16 C 0.57335(10) 0.15868(9) 0.2187(3) 0.0293(7) Uani 1 1 d .
C17 C 0.57529(10) 0.09257(11) 0.3668(4) 0.0330(7) Uani 1 1 d .
C18 C 0.61559(10) 0.11449(12) 0.3752(4) 0.0386(8) Uani 1 1 d .
H18 H 0.6292 0.1394 0.3302 0.046 Uiso 1 1 calc R
C19 C 0.63587(12) 0.09997(14) 0.4496(4) 0.0499(10) Uani 1 1 d .
H19 H 0.6634 0.1154 0.4582 0.060 Uiso 1 1 calc R
C20 C 0.61665(14) 0.06346(16) 0.5115(5) 0.0583(13) Uani 1 1 d .
H20 H 0.6310 0.0535 0.5598 0.070 Uiso 1 1 calc R
C21 C 0.57682(14) 0.04150(15) 0.5033(5) 0.0587(12) Uani 1 1 d .
H21 H 0.5635 0.0163 0.5460 0.070 Uiso 1 1 calc R
C22 C 0.55586(12) 0.05615(12) 0.4326(5) 0.0469(10) Uani 1 1 d .
H22 H 0.5282 0.0412 0.4293 0.056 Uiso 1 1 calc R
C23 C 0.53737(10) 0.08249(10) 0.0946(4) 0.0328(7) Uani 1 1 d .
C24 C 0.55051(12) 0.05635(12) 0.0690(5) 0.0461(9) Uani 1 1 d .
H24 H 0.5642 0.0512 0.1424 0.055 Uiso 1 1 calc R
C25 C 0.54357(15) 0.03794(14) -0.0633(5) 0.0620(13) Uani 1 1 d .
H25 H 0.5524 0.0199 -0.0801 0.074 Uiso 1 1 calc R
C26 C 0.52433(15) 0.04512(12) -0.1705(5) 0.0581(12) Uani 1 1 d .
H26 H 0.5197 0.0321 -0.2610 0.070 Uiso 1 1 calc R
C27 C 0.51170(16) 0.07119(13) -0.1474(4) 0.0614(13) Uani 1 1 d .
H27 H 0.4985 0.0764 -0.2224 0.074 Uiso 1 1 calc R
C28 C 0.51806(14) 0.08998(11) -0.0147(4) 0.0480(10) Uani 1 1 d .
H28 H 0.5092 0.1080 0.0010 0.058 Uiso 1 1 calc R
O1 O 0.33950(10) 0.04335(11) 0.5921(4) 0.0484(9) Uani 0.75 1 d P
H1A H 0.3587 0.0457 0.5449 0.073 Uiso 0.75 1 calc PR
C29 C 0.31837(19) 0.0541(2) 0.5081(8) 0.0655(17) Uani 0.75 1 d P
H29A H 0.2911 0.0403 0.5401 0.098 Uiso 0.75 1 calc PR
H29B H 0.3198 0.0474 0.4069 0.098 Uiso 0.75 1 calc PR
H29C H 0.3290 0.0823 0.5164 0.098 Uiso 0.75 1 calc PR
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
N1 Pt1 N2 90.91(12) y
N1 Pt1 P1 93.85(8) y
N2 Pt1 P1 174.02(9) y
N1 Pt1 S1 173.89(9) y
N2 Pt1 S1 83.58(10) y
P1 Pt1 S1 91.82(3) y
C10 S1 Pt1 96.90(15) ?
C17 P1 C23 103.05(16) ?
C17 P1 C16 109.95(16) ?
C23 P1 C16 102.84(15) ?
C17 P1 Pt1 110.41(11) ?
C23 P1 Pt1 116.79(12) ?
C16 P1 Pt1 113.11(11) ?
C8 N1 C1 105.3(3) ?
C8 N1 Pt1 123.2(3) ?
C1 N1 Pt1 131.6(2) ?
C9 N2 N3 114.0(3) ?
C9 N2 Pt1 125.7(3) ?
N3 N2 Pt1 120.0(2) ?
C10 N3 N2 114.4(3) ?
C10 N4 H4A 115(3) ?
C10 N4 H4B 118(3) ?
H4A N4 H4B 125(4) ?
C2 C1 N1 112.5(4) ?
C2 C1 H1 123.8 ?
N1 C1 H1 123.8 ?
C1 C2 C3 106.0(4) ?
C1 C2 H2 127.0 ?
C3 C2 H2 127.0 ?
C4 C3 C2 134.2(5) ?
C4 C3 C8 119.5(4) ?
C2 C3 C8 106.2(3) ?
C5 C4 C3 118.9(5) ?
C5 C4 H4 120.6 ?
C3 C4 H4 120.6 ?
C4 C5 C6 122.2(4) ?
C4 C5 H5 118.9 ?
C6 C5 H5 118.9 ?
C5 C6 C7 121.3(5) ?
C5 C6 H6 119.4 ?
C7 C6 H6 119.4 ?
C8 C7 C9 124.0(4) ?
C8 C7 C6 116.6(5) ?
C9 C7 C6 119.3(4) ?
N1 C8 C7 128.6(4) ?
N1 C8 C3 110.0(3) ?
C7 C8 C3 121.4(4) ?
N2 C9 C7 126.6(4) ?
N2 C9 H9 116.7 ?
C7 C9 H9 116.7 ?
N3 C10 N4 120.1(4) ?
N3 C10 S1 125.1(3) ?
N4 C10 S1 114.8(4) ?
C12 C11 C16 120.2(3) ?
C12 C11 H11 119.9 ?
C16 C11 H11 119.9 ?
C13 C12 C11 119.9(3) ?
C13 C12 H12 120.0 ?
C11 C12 H12 120.0 ?
C14 C13 C12 120.1(4) ?
C14 C13 H13 119.9 ?
C12 C13 H13 119.9 ?
C13 C14 C15 120.4(4) ?
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C14 C15 C16 119.9(3) ?
C14 C15 H15 120.0 ?
C16 C15 H15 120.0 ?
C11 C16 C15 119.5(3) ?
C11 C16 P1 119.6(3) ?
C15 C16 P1 120.9(3) ?
C18 C17 C22 119.5(3) ?
C18 C17 P1 124.6(3) ?
C22 C17 P1 115.9(3) ?
C19 C18 C17 119.6(4) ?
C19 C18 H18 120.2 ?
C17 C18 H18 120.2 ?
C20 C19 C18 120.8(4) ?
C20 C19 H19 119.6 ?
C18 C19 H19 119.6 ?
C21 C20 C19 120.0(4) ?
C21 C20 H20 120.0 ?
C19 C20 H20 120.0 ?
C20 C21 C22 119.9(4) ?
C20 C21 H21 120.0 ?
C22 C21 H21 120.0 ?
C17 C22 C21 120.2(4) ?
C17 C22 H22 119.9 ?
C21 C22 H22 119.9 ?
C28 C23 C24 119.1(3) ?
C28 C23 P1 119.0(3) ?
C24 C23 P1 121.8(3) ?
C25 C24 C23 119.6(4) ?
C25 C24 H24 120.2 ?
C23 C24 H24 120.2 ?
C26 C25 C24 121.2(4) ?
C26 C25 H25 119.4 ?
C24 C25 H25 119.4 ?
C25 C26 C27 119.8(4) ?
C25 C26 H26 120.1 ?
C27 C26 H26 120.1 ?
C26 C27 C28 120.3(4) ?
C26 C27 H27 119.9 ?
C28 C27 H27 119.9 ?
C23 C28 C27 120.0(4) ?
C23 C28 H28 120.0 ?
C27 C28 H28 120.0 ?
C29 O1 H1A 109.5 ?
O1 C29 H29A 109.5 ?
O1 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
O1 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 2.043(3) y
Pt1 N2 2.065(3) y
Pt1 P1 2.2482(8) y
Pt1 S1 2.2567(10) y
S1 C10 1.754(4) y
P1 C17 1.819(3) ?
P1 C23 1.822(3) ?
P1 C16 1.827(3) ?
N1 C8 1.369(4) ?
N1 C1 1.379(5) ?
N2 C9 1.320(5) y
N2 N3 1.390(5) y
N3 C10 1.296(5) y
N4 C10 1.354(5) y
N4 H4A 0.97(5) ?
N4 H4B 0.90(5) ?
C1 C2 1.364(5) ?
C1 H1 0.9500 ?
C2 C3 1.410(6) ?
C2 H2 0.9500 ?
C3 C4 1.403(6) ?
C3 C8 1.418(6) ?
C4 C5 1.368(8) ?
C4 H4 0.9500 ?
C5 C6 1.371(8) ?
C5 H5 0.9500 ?
C6 C7 1.425(6) ?
C6 H6 0.9500 ?
C7 C8 1.398(6) ?
C7 C9 1.405(6) ?
C9 H9 0.9500 ?
C11 C12 1.392(5) ?
C11 C16 1.393(5) ?
C11 H11 0.9500 ?
C12 C13 1.384(6) ?
C12 H12 0.9500 ?
C13 C14 1.380(6) ?
C13 H13 0.9500 ?
C14 C15 1.390(5) ?
C14 H14 0.9500 ?
C15 C16 1.393(5) ?
C15 H15 0.9500 ?
C17 C18 1.385(5) ?
C17 C22 1.389(5) ?
C18 C19 1.381(5) ?
C18 H18 0.9500 ?
C19 C20 1.376(7) ?
C19 H19 0.9500 ?
C20 C21 1.369(7) ?
C20 H20 0.9500 ?
C21 C22 1.390(5) ?
C21 H21 0.9500 ?
C22 H22 0.9500 ?
C23 C28 1.384(5) ?
C23 C24 1.391(5) ?
C24 C25 1.378(6) ?
C24 H24 0.9500 ?
C25 C26 1.362(7) ?
C25 H25 0.9500 ?
C26 C27 1.369(7) ?
C26 H26 0.9500 ?
C27 C28 1.389(6) ?
C27 H27 0.9500 ?
C28 H28 0.9500 ?
O1 C29 1.355(8) ?
O1 H1A 0.8400 ?
C29 H29A 0.9800 ?
C29 H29B 0.9800 ?
C29 H29C 0.9800 ?
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
C27 H27 Cg1 0.95 2.85 3.382(5) 117 1_554
C15 H15 Cg2 0.95 2.91 3.647(5) 135 18_545
N4 H4A O1 0.97(5) 2.14(5) 3.044(6) 154(4) 6_554
N4 H4B O1 0.90(5) 2.16(5) 2.939(5) 144(4) 8_544
O1 H1A N3 0.84 1.98 2.816(5) 178.6 .
#BEGIN Loops that were not found in dictionaries:
loop_
_shelx_res_file
;

TITL [Pt(L)(PPh3)]
CELL 0.71073  39.5689  39.5689   9.2324  90.000  90.000 120.000
ZERR   18.00   0.0012   0.0012   0.0003   0.000   0.000   0.000
LATT 3
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SFAC C  H  N  O  P  Pt  S
UNIT 517.50  468  72  13.5  18  18  18
OMIT -1 2 0
OMIT -2 55
size 0.31 0.11 0.11
L.S. 24
ACTA
BOND $H
PLAN 0
TEMP -173
WGHT    0.028100   56.504501
FVAR       0.02341
PT1   6    0.491054    0.092807    0.396947    11.00000    0.02885    0.03553 =
         0.02865    0.00613    0.00546    0.02125
S1    7    0.452148    0.047245    0.234543    11.00000    0.03393    0.03168 =
         0.05392   -0.00286   -0.00073    0.01748
P1    5    0.544819    0.107148    0.268162    11.00000    0.02891    0.03077 =
         0.02463    0.00182    0.00355    0.01846
N1    3    0.521579    0.131007    0.559563    11.00000    0.04549    0.04966 =
         0.02295   -0.00002    0.00090    0.03334
N2    3    0.438834    0.079170    0.494820    11.00000    0.03647    0.04276 =
         0.04621    0.01474    0.01043    0.02477
N3    3    0.403844    0.050214    0.436517    11.00000    0.03444    0.05098 =
         0.05438    0.01454    0.01030    0.02446
N4    3    0.375743    0.005706    0.252272    11.00000    0.03532    0.04926 =
         0.07894    0.00621   -0.00101    0.01574
H4A   2    0.380179   -0.000448    0.154650    11.00000   -1.20000
H4B   2    0.352118   -0.001915    0.292001    11.00000   -1.20000
C1    1    0.560883    0.151133    0.591530    11.00000    0.04896    0.06369 =
         0.03218   -0.00699   -0.00755    0.03790
AFIX  43
H1    2    0.580122    0.149344    0.535874    11.00000   -1.20000
AFIX   0
C2    1    0.569062    0.173894    0.711954    11.00000    0.06831    0.06000 =
         0.03317   -0.00824   -0.01336    0.04138
AFIX  43
H2    2    0.594031    0.190272    0.753434    11.00000   -1.20000
AFIX   0
C3    1    0.532939    0.168182    0.762373    11.00000    0.07818    0.05189 =
         0.02669    0.00287    0.00072    0.04338
C4    1    0.521546    0.182824    0.879437    11.00000    0.11027    0.05817 =
         0.03441    0.00403    0.01517    0.05268
AFIX  43
H4    2    0.540457    0.201189    0.944270    11.00000   -1.20000
AFIX   0
C5    1    0.482751    0.170216    0.898655    11.00000    0.12241    0.06071 =
         0.04933    0.00148    0.03294    0.05275
AFIX  43
H5    2    0.475055    0.180352    0.977268    11.00000   -1.20000
AFIX   0
C6    1    0.454608    0.143444    0.808280    11.00000    0.08394    0.06524 =
         0.06590    0.01788    0.04001    0.05161
AFIX  43
H6    2    0.427978    0.135330    0.826213    11.00000   -1.20000
AFIX   0
C7    1    0.464522    0.127554    0.687979    11.00000    0.06543    0.05183 =
         0.04137    0.01323    0.02008    0.04063
C8    1    0.504224    0.141156    0.665986    11.00000    0.05996    0.05146 =
         0.02834    0.01229    0.01392    0.04171
C9    1    0.434552    0.097909    0.605202    11.00000    0.05291    0.06133 =
         0.05249    0.02374    0.03076    0.04360
AFIX  43
H9    2    0.408559    0.090610    0.631356    11.00000   -1.20000
AFIX   0
C10   1    0.407631    0.034562    0.318843    11.00000    0.02999    0.03536 =
         0.06526    0.01576   -0.00042    0.01476
C11   1    0.562363    0.184790    0.271152    11.00000    0.04137    0.03844 =
         0.02525   -0.00273   -0.00050    0.02217
AFIX  43
H11   2    0.540529    0.175843    0.333992    11.00000   -1.20000
AFIX   0
C12   1    0.583303    0.223978    0.231689    11.00000    0.05895    0.03590 =
         0.03768   -0.00452    0.00035    0.02731
AFIX  43
H12   2    0.575622    0.241697    0.266863    11.00000   -1.20000
AFIX   0
C13   1    0.615323    0.237085    0.141151    11.00000    0.05708    0.03040 =
         0.04407    0.00031    0.00150    0.01497
AFIX  43
H13   2    0.629887    0.263904    0.115558    11.00000   -1.20000
AFIX   0
C14   1    0.626126    0.211264    0.088002    11.00000    0.04229    0.04091 =
         0.03909    0.00294    0.00961    0.01281
AFIX  43
H14   2    0.648127    0.220400    0.025903    11.00000   -1.20000
AFIX   0
C15   1    0.605010    0.171966    0.124788    11.00000    0.03901    0.03521 =
         0.03386   -0.00136    0.00603    0.01849
AFIX  43
H15   2    0.612166    0.154198    0.085897    11.00000   -1.20000
AFIX   0
C16   1    0.573346    0.158676    0.218739    11.00000    0.03295    0.03069 =
         0.02601   -0.00149   -0.00175    0.01727
C17   1    0.575288    0.092572    0.366785    11.00000    0.03557    0.04474 =
         0.02935    0.00344    0.00605    0.02817
C18   1    0.615587    0.114494    0.375244    11.00000    0.03403    0.05557 =
         0.03359    0.00144    0.00341    0.02785
AFIX  43
H18   2    0.629197    0.139377    0.330153    11.00000   -1.20000
AFIX   0
C19   1    0.635868    0.099971    0.449604    11.00000    0.04307    0.08140 =
         0.03958    0.00188    0.00057    0.04198
AFIX  43
H19   2    0.663431    0.115379    0.458155    11.00000   -1.20000
AFIX   0
C20   1    0.616648    0.063460    0.511464    11.00000    0.06568    0.10078 =
         0.04380    0.01666    0.00839    0.06822
AFIX  43
H20   2    0.631013    0.053485    0.559819    11.00000   -1.20000
AFIX   0
C21   1    0.576822    0.041500    0.503349    11.00000    0.06824    0.07631 =
         0.05898    0.03022    0.02010    0.05671
AFIX  43
H21   2    0.563538    0.016284    0.546007    11.00000   -1.20000
AFIX   0
C22   1    0.555860    0.056153    0.432612    11.00000    0.04434    0.05456 =
         0.05553    0.02089    0.01572    0.03511
AFIX  43
H22   2    0.528180    0.041225    0.429277    11.00000   -1.20000
AFIX   0
C23   1    0.537369    0.082489    0.094606    11.00000    0.03787    0.02688 =
         0.02965    0.00126    0.00805    0.01327
C24   1    0.550512    0.056352    0.069039    11.00000    0.04765    0.04509 =
         0.05062   -0.00881    0.00371    0.02705
AFIX  43
H24   2    0.564191    0.051217    0.142361    11.00000   -1.20000
AFIX   0
C25   1    0.543569    0.037941   -0.063338    11.00000    0.07523    0.05396 =
         0.06099   -0.02044    0.00924    0.03539
AFIX  43
H25   2    0.552362    0.019908   -0.080140    11.00000   -1.20000
AFIX   0
C26   1    0.524331    0.045124   -0.170538    11.00000    0.08079    0.03810 =
         0.03585   -0.00630    0.01482    0.01512
AFIX  43
H26   2    0.519700    0.032096   -0.261008    11.00000   -1.20000
AFIX   0
C27   1    0.511695    0.071189   -0.147406    11.00000    0.10087    0.04491 =
         0.02809    0.00165   -0.00710    0.02875
AFIX  43
H27   2    0.498523    0.076442   -0.222392    11.00000   -1.20000
AFIX   0
C28   1    0.518063    0.089980   -0.014716    11.00000    0.08081    0.03831 =
         0.03290    0.00040   -0.00395    0.03569
AFIX  43
H28   2    0.509168    0.107974    0.001011    11.00000   -1.20000
AFIX   0
O1    4    0.339496    0.043349    0.592148    10.75000    0.03307    0.04990 =
         0.05863   -0.00418    0.00966    0.01796
AFIX 147
H1A   2    0.358709    0.045719    0.544919    10.75000   -1.50000
AFIX   0
C29   1    0.318372    0.054084    0.508080    10.75000    0.05145    0.06816 =
         0.07208   -0.01886   -0.00610    0.02620
AFIX 137
H29A  2    0.291110    0.040341    0.540148    10.75000   -1.50000
H29B  2    0.319776    0.047372    0.406935    10.75000   -1.50000
H29C  2    0.328954    0.082303    0.516364    10.75000   -1.50000
HKLF 4
 
REM  4215_0m in R-3
REM R1 =  0.0248 for   5556 Fo > 4sig(Fo)  and  0.0319 for all   6380 data
REM    342 parameters refined using      0 restraints
 
END  
     
WGHT      0.0282     56.4743 
REM Highest difference peak  2.009,  deepest hole -0.978,  1-sigma level  0.096
Q1    1   0.4901  0.0815  0.3297  11.00000  0.05    2.01
Q2    1   0.3272  0.0339  0.3879  11.00000  0.05    1.21
Q3    1   0.3266  0.0611  0.6472  11.00000  0.05    0.95
Q4    1   0.4614  0.0475  0.1559  11.00000  0.05    0.92
;
#END Loops that were not found in dictionaries
