#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/11/4101180.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_4101180
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056694z
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H32 N3 Pt, C F3 O3 S'
_chemical_formula_sum            'C29 H32 F3 N3 O3 Pt S'
_chemical_formula_weight         754.74
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.344(7)
_cell_length_b                   45.211(11)
_cell_length_c                   14.761(7)
_cell_measurement_temperature    105
_cell_volume                     12242(8)
_diffrn_ambient_temperature      105
_exptl_crystal_density_diffrn    1.638
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              60
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_oxford_diffrn_Wilson_B_factor   2.19
_oxford_diffrn_Wilson_scale      287.49
_oxford_refine_ls_scale          0.05794(5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'F d d 2 '
_cod_original_formula_sum        'C29 H32 F3 N3 O3 Pt1 S1'
_cod_database_code               4101180
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y+1/2,z+1/2
x+1/2,y,z+1/2
x+1/2,y+1/2,z
-x+1/4,y+1/4,z+1/4
-x+1/4,y+3/4,z+3/4
-x+3/4,y+1/4,z+3/4
-x+3/4,y+3/4,z+1/4
x+1/4,-y+1/4,z+1/4
x+1/4,-y+3/4,z+3/4
x+3/4,-y+1/4,z+3/4
x+3/4,-y+3/4,z+1/4
-x+1/2,-y,z+1/2
-x+1/2,-y+1/2,z+1
-x+1,-y,z+1
-x+1,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Pt1 Pt 0.116600(8) 0.055209(3) 0.27630(5) 0.0261 1.0000 Uani . . . . . .
S1 S 0.16718(6) 0.17751(3) 0.17180(9) 0.0310 1.0000 Uani . . . . . .
F1 F 0.1932(2) 0.17960(13) -0.0027(2) 0.0807 1.0000 Uani . . . . . .
F2 F 0.2901(2) 0.17585(12) 0.0782(3) 0.0786 1.0000 Uani . . . . . .
F3 F 0.2333(3) 0.21713(10) 0.0710(3) 0.0854 1.0000 Uani . . . . . .
O1 O 0.1648(2) 0.14575(7) 0.1659(3) 0.0405 1.0000 Uani . . . . . .
O2 O 0.0996(2) 0.19239(9) 0.1532(3) 0.0469 1.0000 Uani . . . . . .
O3 O 0.2080(2) 0.18827(8) 0.2484(2) 0.0413 1.0000 Uani . . . . . .
N1 N 0.0376(2) 0.08447(9) 0.2447(3) 0.0275 1.0000 Uani . . . . . .
N2 N 0.1388(2) 0.06411(8) 0.1409(2) 0.0230 1.0000 Uani . . . . . .
N3 N 0.1991(2) 0.02752(8) 0.2915(2) 0.0303 1.0000 Uani . . . . . .
C1 C 0.0440(2) 0.09754(9) 0.1662(3) 0.0247 1.0000 Uani . . . . . .
C2 C 0.1032(2) 0.08585(9) 0.1059(3) 0.0244 1.0000 Uani . . . . . .
C3 C 0.1154(2) 0.09907(10) 0.0142(3) 0.0284 1.0000 Uani . . . . . .
C4 C -0.0053(3) 0.12120(10) 0.1337(3) 0.0296 1.0000 Uani . . . . . .
C5 C -0.0237(2) 0.09095(10) 0.3023(3) 0.0285 1.0000 Uani . . . . . .
C6 C -0.0859(2) 0.07264(10) 0.2925(3) 0.0331 1.0000 Uani . . . . . .
C7 C -0.1451(3) 0.07901(14) 0.3493(4) 0.0426 1.0000 Uani . . . . . .
C8 C -0.1433(3) 0.10168(14) 0.4105(4) 0.0464 1.0000 Uani . . . . . .
C9 C -0.0818(3) 0.11875(13) 0.4197(4) 0.0439 1.0000 Uani . . . . . .
C10 C -0.0207(3) 0.11341(12) 0.3646(3) 0.0344 1.0000 Uani . . . . . .
C11 C -0.0869(3) 0.04766(13) 0.2258(4) 0.0445 1.0000 Uani . . . . . .
C12 C 0.0480(3) 0.13197(14) 0.3752(4) 0.0515 1.0000 Uani . . . . . .
C14 C 0.1948(2) 0.04879(9) 0.0921(3) 0.0226 1.0000 Uani . . . . . .
C15 C 0.1756(2) 0.02177(9) 0.0518(3) 0.0275 1.0000 Uani . . . . . .
C16 C 0.2318(2) 0.00463(10) 0.0138(3) 0.0331 1.0000 Uani . . . . . .
C17 C 0.3035(2) 0.01490(10) 0.0161(4) 0.0357 1.0000 Uani . . . . . .
C18 C 0.3210(2) 0.04150(11) 0.0559(3) 0.0332 1.0000 Uani . . . . . .
C19 C 0.2664(2) 0.05887(10) 0.0960(3) 0.0265 1.0000 Uani . . . . . .
C20 C 0.0975(3) 0.01116(11) 0.0518(4) 0.0394 1.0000 Uani . . . . . .
C21 C 0.2859(3) 0.08730(11) 0.1452(4) 0.0388 1.0000 Uani . . . . . .
C22 C 0.2492(3) 0.01323(10) 0.2884(3) 0.0330 1.0000 Uani . . . . . .
C23 C 0.3153(3) -0.00491(12) 0.2830(5) 0.0458 1.0000 Uani . . . . . .
C25 C 0.0993(3) 0.05128(5) 0.4106(4) 0.0593 1.0000 Uani D U . . . .
C26 C 0.0362(3) 0.04052(6) 0.4513(3) 0.0732 1.0000 Uani D U . . . .
C27 C 0.0290(3) 0.03949(6) 0.5465(3) 0.0755 1.0000 Uani D U . . . .
C28 C 0.0866(3) 0.04952(6) 0.6010(4) 0.0736 1.0000 Uani D U . . . .
C29 C 0.1513(4) 0.06048(7) 0.5635(4) 0.0712 1.0000 Uani D U . . . .
C30 C 0.1552(4) 0.06092(7) 0.4687(3) 0.0643 1.0000 Uani D U . . . .
C31 C 0.2233(3) 0.18780(15) 0.0751(4) 0.0490 1.0000 Uani . . . . . .
H31 H 0.0753 0.0969 -0.0280 0.0434 1.0000 Uiso R . . . . .
H32 H 0.1284 0.1196 0.0147 0.0431 1.0000 Uiso R . . . . .
H33 H 0.1557 0.0902 -0.0169 0.0428 1.0000 Uiso R . . . . .
H41 H -0.0414 0.1263 0.1769 0.0437 1.0000 Uiso R . . . . .
H42 H -0.0300 0.1146 0.0791 0.0436 1.0000 Uiso R . . . . .
H43 H 0.0220 0.1383 0.1155 0.0438 1.0000 Uiso R . . . . .
H71 H -0.1868 0.0676 0.3435 0.0514 1.0000 Uiso R . . . . .
H81 H -0.1842 0.1063 0.4440 0.0561 1.0000 Uiso R . . . . .
H91 H -0.0817 0.1342 0.4605 0.0527 1.0000 Uiso R . . . . .
H111 H -0.1307 0.0367 0.2263 0.0671 1.0000 Uiso R . . . . .
H112 H -0.0464 0.0342 0.2319 0.0666 1.0000 Uiso R . . . . .
H113 H -0.0823 0.0550 0.1636 0.0670 1.0000 Uiso R . . . . .
H121 H 0.0473 0.1442 0.4276 0.0771 1.0000 Uiso R . . . . .
H122 H 0.0911 0.1190 0.3739 0.0771 1.0000 Uiso R . . . . .
H123 H 0.0532 0.1451 0.3214 0.0767 1.0000 Uiso R . . . . .
H161 H 0.2205 -0.0134 -0.0161 0.0399 1.0000 Uiso R . . . . .
H171 H 0.3396 0.0036 -0.0123 0.0432 1.0000 Uiso R . . . . .
H181 H 0.3695 0.0483 0.0539 0.0399 1.0000 Uiso R . . . . .
H201 H 0.0951 -0.0083 0.0250 0.0585 1.0000 Uiso R . . . . .
H202 H 0.0765 0.0104 0.1091 0.0589 1.0000 Uiso R . . . . .
H203 H 0.0673 0.0230 0.0126 0.0588 1.0000 Uiso R . . . . .
H211 H 0.3367 0.0922 0.1311 0.0577 1.0000 Uiso R . . . . .
H212 H 0.2775 0.0860 0.2081 0.0578 1.0000 Uiso R . . . . .
H213 H 0.2548 0.1022 0.1188 0.0582 1.0000 Uiso R . . . . .
H231 H 0.3318 -0.0116 0.3381 0.0694 1.0000 Uiso R . . . . .
H232 H 0.3538 0.0054 0.2506 0.0696 1.0000 Uiso R . . . . .
H233 H 0.3041 -0.0219 0.2454 0.0692 1.0000 Uiso R . . . . .
H261 H -0.0003 0.0327 0.4104 0.0881 1.0000 Uiso R . . . . .
H271 H -0.0133 0.0315 0.5710 0.0919 1.0000 Uiso R . . . . .
H281 H 0.0812 0.0492 0.6632 0.0879 1.0000 Uiso R . . . . .
H291 H 0.1917 0.0667 0.5982 0.0851 1.0000 Uiso R . . . . .
H301 H 0.1981 0.0672 0.4395 0.0769 1.0000 Uiso R . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 . N1 . 2.017(4) yes
Pt1 . N2 . 2.079(4) yes
Pt1 . N3 . 1.977(4) yes
Pt1 . C25 . 2.016(5) yes
S1 . O1 . 1.440(4) yes
S1 . O2 . 1.438(4) yes
S1 . O3 . 1.441(4) yes
S1 . C31 . 1.821(6) yes
F1 . C31 . 1.327(7) yes
F2 . C31 . 1.339(7) yes
F3 . C31 . 1.340(8) yes
N1 . C1 . 1.306(6) yes
N1 . C5 . 1.439(5) yes
N2 . C2 . 1.288(5) yes
N2 . C14 . 1.435(5) yes
N3 . C22 . 1.125(6) yes
C1 . C2 . 1.501(6) yes
C1 . C4 . 1.480(6) yes
C2 . C3 . 1.496(6) yes
C3 . H31 . 0.968 no
C3 . H32 . 0.960 no
C3 . H33 . 0.959 no
C4 . H41 . 0.947 no
C4 . H42 . 0.971 no
C4 . H43 . 0.961 no
C5 . C6 . 1.417(6) yes
C5 . C10 . 1.370(7) yes
C6 . C7 . 1.403(7) yes
C6 . C11 . 1.498(7) yes
C7 . C8 . 1.367(9) yes
C7 . H71 . 0.925 no
C8 . C9 . 1.373(8) yes
C8 . H81 . 0.921 no
C9 . C10 . 1.407(7) yes
C9 . H91 . 0.921 no
C10 . C12 . 1.523(7) yes
C11 . H111 . 0.945 no
C11 . H112 . 0.962 no
C11 . H113 . 0.981 no
C12 . H121 . 0.950 no
C12 . H122 . 0.985 no
C12 . H123 . 0.997 no
C14 . C15 . 1.403(6) yes
C14 . C19 . 1.390(6) yes
C15 . C16 . 1.407(6) yes
C15 . C20 . 1.511(7) yes
C16 . C17 . 1.395(6) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.376(7) yes
C17 . H171 . 0.937 no
C18 . C19 . 1.403(6) yes
C18 . H181 . 0.941 no
C19 . C21 . 1.518(6) yes
C20 . H201 . 0.967 no
C20 . H202 . 0.931 no
C20 . H203 . 0.964 no
C21 . H211 . 0.980 no
C21 . H212 . 0.943 no
C21 . H213 . 0.963 no
C22 . C23 . 1.465(6) yes
C23 . H231 . 0.919 no
C23 . H232 . 0.973 no
C23 . H233 . 0.971 no
C25 . C26 . 1.392(5) yes
C25 . C30 . 1.405(5) yes
C26 . C27 . 1.413(4) yes
C26 . H261 . 0.968 no
C27 . C28 . 1.404(5) yes
C27 . H271 . 0.928 no
C28 . C29 . 1.399(5) yes
C28 . H281 . 0.923 no
C29 . C30 . 1.401(4) yes
C29 . H291 . 0.945 no
C30 . H301 . 0.941 no
