#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101181.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_4101181
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056694z
_journal_year                    2006
_chemical_formula_moiety         'C30 H36 N3 Pt, C F3 O3 S'
_chemical_formula_sum            'C31 H36 F3 N3 O3 Pt S'
_chemical_formula_weight         782.80
_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'
_cell_angle_alpha                90
_cell_angle_beta                 110.947(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6024(15)
_cell_length_b                   22.658(3)
_cell_length_c                   12.0934(14)
_cell_measurement_temperature    105
_cell_volume                     3225.0(7)
_diffrn_ambient_temperature      105
_exptl_crystal_density_diffrn    1.612
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_oxford_diffrn_Wilson_B_factor   1.59
_oxford_diffrn_Wilson_scale      209.42
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'P 21/c'
_cod_original_formula_sum        'C31 H36 F3 N3 O3 Pt1 S1'
_cod_database_code               4101181
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_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 -0.041992(6) 0.119094(4) 0.127742(7) 0.0201 1.0000 Uani . . . . . .
S1 S 0.10934(5) 0.35837(3) 0.15443(5) 0.0251 1.0000 Uani . . . . . .
F1 F 0.31137(15) 0.38130(9) 0.31258(17) 0.0511 1.0000 Uani . . . . . .
F2 F 0.29866(17) 0.39394(9) 0.13107(19) 0.0550 1.0000 Uani . . . . . .
F3 F 0.22410(17) 0.45721(8) 0.21489(17) 0.0477 1.0000 Uani . . . . . .
O1 O 0.05769(16) 0.37332(9) 0.23959(17) 0.0348 1.0000 Uani . . . . . .
O2 O 0.05289(18) 0.38217(9) 0.03704(16) 0.0382 1.0000 Uani . . . . . .
O3 O 0.14486(17) 0.29778(8) 0.15756(18) 0.0380 1.0000 Uani . . . . . .
N1 N -0.08446(15) 0.17809(8) -0.00580(16) 0.0206 1.0000 Uani . . . . . .
N2 N 0.11352(15) 0.13407(8) 0.10559(16) 0.0194 1.0000 Uani . . . . . .
N3 N 0.01861(17) 0.06106(9) 0.25641(18) 0.0253 1.0000 Uani . . . . . .
C1 C -0.00191(17) 0.20072(9) -0.03225(18) 0.0193 1.0000 Uani . . . . . .
C2 C 0.11274(17) 0.17523(10) 0.03228(18) 0.0198 1.0000 Uani . . . . . .
C3 C 0.21308(18) 0.19664(10) 0.0053(2) 0.0226 1.0000 Uani . . . . . .
C4 C -0.01500(18) 0.24731(10) -0.12348(19) 0.0229 1.0000 Uani . . . . . .
C5 C -0.20049(18) 0.19342(10) -0.07782(19) 0.0221 1.0000 Uani . . . . . .
C6 C -0.25342(19) 0.15951(11) -0.1800(2) 0.0250 1.0000 Uani . . . . . .
C7 C -0.3661(2) 0.17378(13) -0.2476(2) 0.0329 1.0000 Uani . . . . . .
C8 C -0.4240(2) 0.21873(13) -0.2162(3) 0.0361 1.0000 Uani . . . . . .
C9 C -0.3684(2) 0.24995(12) -0.1125(2) 0.0332 1.0000 Uani . . . . . .
C10 C -0.2560(2) 0.23817(11) -0.0417(2) 0.0269 1.0000 Uani . . . . . .
C11 C -0.1928(2) 0.10973(12) -0.2141(2) 0.0322 1.0000 Uani . . . . . .
C12 C -0.1965(2) 0.27298(13) 0.0685(2) 0.0371 1.0000 Uani . . . . . .
C13 C -0.5442(3) 0.23521(17) -0.2939(3) 0.0570 1.0000 Uani . . . . . .
C14 C 0.21663(17) 0.10164(10) 0.16908(19) 0.0206 1.0000 Uani . . . . . .
C15 C 0.2431(2) 0.05317(10) 0.1122(2) 0.0243 1.0000 Uani . . . . . .
C16 C 0.3414(2) 0.02149(11) 0.1756(2) 0.0281 1.0000 Uani . . . . . .
C17 C 0.4095(2) 0.03639(11) 0.2906(2) 0.0290 1.0000 Uani . . . . . .
C18 C 0.3781(2) 0.08431(11) 0.3440(2) 0.0275 1.0000 Uani . . . . . .
C19 C 0.28141(19) 0.11814(10) 0.28506(19) 0.0231 1.0000 Uani . . . . . .
C20 C 0.1681(2) 0.03560(12) -0.0112(2) 0.0341 1.0000 Uani . . . . . .
C21 C 0.2483(2) 0.16990(12) 0.3442(2) 0.0312 1.0000 Uani . . . . . .
C22 C 0.5170(2) 0.00164(14) 0.3527(3) 0.0422 1.0000 Uani . . . . . .
C23 C 0.0624(2) 0.02902(11) 0.3318(2) 0.0262 1.0000 Uani . . . . . .
C24 C 0.1199(2) -0.01099(12) 0.4288(2) 0.0340 1.0000 Uani . . . . . .
C25 C -0.19296(19) 0.11454(10) 0.1523(2) 0.0243 1.0000 Uani . . . . . .
C26 C -0.2980(2) 0.10709(11) 0.0607(2) 0.0295 1.0000 Uani . . . . . .
C27 C -0.3997(2) 0.10707(13) 0.0823(3) 0.0389 1.0000 Uani . . . . . .
C28 C -0.3984(3) 0.11460(14) 0.1961(3) 0.0429 1.0000 Uani . . . . . .
C29 C -0.2952(3) 0.12038(13) 0.2894(3) 0.0393 1.0000 Uani . . . . . .
C30 C -0.1935(2) 0.12004(11) 0.2678(2) 0.0299 1.0000 Uani . . . . . .
C36 C 0.2426(2) 0.39977(13) 0.2067(2) 0.0349 1.0000 Uani . . . . . .
H5 H 0.0331 0.2802 -0.0858 0.0376 1.0000 Uiso R . . . . .
H11 H 0.1977 0.1933 -0.0775 0.0392 1.0000 Uiso R . . . . .
H18 H 0.2263 0.2372 0.0269 0.0394 1.0000 Uiso R . . . . .
H25 H 0.1963 -0.0141 0.4350 0.0600 1.0000 Uiso R . . . . .
H26 H 0.1164 0.0045 0.5008 0.0597 1.0000 Uiso R . . . . .
H30 H 0.0853 -0.0484 0.4123 0.0599 1.0000 Uiso R . . . . .
H32 H 0.2800 0.1737 0.0470 0.0397 1.0000 Uiso R . . . . .
H35 H 0.0094 0.2317 -0.1841 0.0388 1.0000 Uiso R . . . . .
H36 H -0.1333 0.2946 0.0614 0.0643 1.0000 Uiso R . . . . .
H41 H -0.1695 0.2475 0.1354 0.0646 1.0000 Uiso R . . . . .
H71 H -0.4031 0.1519 -0.3157 0.0438 1.0000 Uiso R . . . . .
H91 H -0.4080 0.2800 -0.0914 0.0466 1.0000 Uiso R . . . . .
H111 H -0.2429 0.0884 -0.2796 0.0574 1.0000 Uiso R . . . . .
H112 H -0.1300 0.1234 -0.2321 0.0577 1.0000 Uiso R . . . . .
H113 H -0.1650 0.0825 -0.1506 0.0574 1.0000 Uiso R . . . . .
H121 H -0.2473 0.3012 0.0809 0.0642 1.0000 Uiso R . . . . .
H131 H -0.5780 0.2044 -0.3482 0.0909 1.0000 Uiso R . . . . .
H132 H -0.5444 0.2703 -0.3367 0.0915 1.0000 Uiso R . . . . .
H133 H -0.5872 0.2416 -0.2453 0.0909 1.0000 Uiso R . . . . .
H161 H 0.3622 -0.0103 0.1384 0.0425 1.0000 Uiso R . . . . .
H181 H 0.4240 0.0939 0.4221 0.0377 1.0000 Uiso R . . . . .
H201 H 0.1996 0.0032 -0.0400 0.0593 1.0000 Uiso R . . . . .
H202 H 0.1575 0.0676 -0.0653 0.0585 1.0000 Uiso R . . . . .
H203 H 0.0945 0.0240 -0.0114 0.0586 1.0000 Uiso R . . . . .
H211 H 0.3096 0.1791 0.4160 0.0542 1.0000 Uiso R . . . . .
H212 H 0.2342 0.2043 0.2947 0.0537 1.0000 Uiso R . . . . .
H213 H 0.1814 0.1622 0.3607 0.0541 1.0000 Uiso R . . . . .
H221 H 0.5658 0.0038 0.3080 0.0747 1.0000 Uiso R . . . . .
H222 H 0.5573 0.0172 0.4302 0.0751 1.0000 Uiso R . . . . .
H223 H 0.5011 -0.0391 0.3602 0.0754 1.0000 Uiso R . . . . .
H261 H -0.3010 0.1013 -0.0177 0.0430 1.0000 Uiso R . . . . .
H271 H -0.4694 0.1019 0.0187 0.0553 1.0000 Uiso R . . . . .
H281 H -0.4666 0.1149 0.2116 0.0664 1.0000 Uiso R . . . . .
H291 H -0.2934 0.1243 0.3671 0.0615 1.0000 Uiso R . . . . .
H301 H -0.1258 0.1231 0.3302 0.0445 1.0000 Uiso R . . . . .
H302 H -0.0929 0.2597 -0.1574 0.0386 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 . 2.0158(19) yes
Pt1 . N2 . 2.0984(18) yes
Pt1 . N3 . 1.971(2) yes
Pt1 . C25 . 2.030(2) yes
S1 . O1 . 1.4418(19) yes
S1 . O2 . 1.4457(19) yes
S1 . O3 . 1.440(2) yes
S1 . C36 . 1.828(3) yes
F1 . C36 . 1.331(3) yes
F2 . C36 . 1.347(3) yes
F3 . C36 . 1.332(3) yes
N1 . C1 . 1.298(3) yes
N1 . C5 . 1.451(3) yes
N2 . C2 . 1.284(3) yes
N2 . C14 . 1.451(3) yes
N3 . C23 . 1.142(3) yes
C1 . C2 . 1.491(3) yes
C1 . C4 . 1.493(3) yes
C2 . C3 . 1.495(3) yes
C3 . H11 . 0.952 no
C3 . H18 . 0.953 no
C3 . H32 . 0.965 no
C4 . H5 . 0.966 no
C4 . H35 . 0.958 no
C4 . H302 . 0.960 no
C5 . C6 . 1.404(3) yes
C5 . C10 . 1.388(3) yes
C6 . C7 . 1.399(3) yes
C6 . C11 . 1.501(4) yes
C7 . C8 . 1.384(4) yes
C7 . H71 . 0.930 no
C8 . C9 . 1.391(4) yes
C8 . C13 . 1.517(4) yes
C9 . C10 . 1.394(3) yes
C9 . H91 . 0.932 no
C10 . C12 . 1.498(3) yes
C11 . H111 . 0.949 no
C11 . H112 . 0.944 no
C11 . H113 . 0.949 no
C12 . H36 . 0.965 no
C12 . H41 . 0.952 no
C12 . H121 . 0.955 no
C13 . H131 . 0.949 no
C13 . H132 . 0.948 no
C13 . H133 . 0.942 no
C14 . C15 . 1.398(3) yes
C14 . C19 . 1.398(3) yes
C15 . C16 . 1.400(3) yes
C15 . C20 . 1.506(3) yes
C16 . C17 . 1.390(4) yes
C16 . H161 . 0.936 no
C17 . C18 . 1.391(4) yes
C17 . C22 . 1.513(3) yes
C18 . C19 . 1.400(3) yes
C18 . H181 . 0.939 no
C19 . C21 . 1.509(3) yes
C20 . H201 . 0.957 no
C20 . H202 . 0.954 no
C20 . H203 . 0.963 no
C21 . H211 . 0.957 no
C21 . H212 . 0.961 no
C21 . H213 . 0.948 no
C22 . H221 . 0.955 no
C22 . H222 . 0.959 no
C22 . H223 . 0.955 no
C23 . C24 . 1.454(3) yes
C24 . H25 . 0.942 no
C24 . H26 . 0.954 no
C24 . H30 . 0.942 no
C25 . C26 . 1.399(3) yes
C25 . C30 . 1.405(3) yes
C26 . C27 . 1.397(4) yes
C26 . H261 . 0.944 no
C27 . C28 . 1.381(5) yes
C27 . H271 . 0.945 no
C28 . C29 . 1.390(5) yes
C28 . H281 . 0.943 no
C29 . C30 . 1.396(4) yes
C29 . H291 . 0.936 no
C30 . H301 . 0.918 no
