#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101178.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_4101178
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056694z
_journal_year                    2006
_chemical_formula_moiety         'C32 H34 N2 Pt1'
_chemical_formula_sum            'C32 H34 N2 Pt'
_chemical_formula_weight         641.73
_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                 94.5940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0148(5)
_cell_length_b                   14.1617(6)
_cell_length_c                   17.5859(8)
_cell_measurement_temperature    105
_cell_volume                     2734.4(2)
_diffrn_ambient_temperature      105
_exptl_crystal_density_diffrn    1.559
_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        'C32 H34 N2 Pt1'
_cod_database_code               4101178
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 0.760794(5) 0.316568(4) 0.304582(3) 0.0146 1.0000 Uani . . . . . .
N1 N 0.62586(12) 0.35801(9) 0.37590(8) 0.0174 1.0000 Uani . . . . . .
N2 N 0.83510(13) 0.28415(10) 0.41552(8) 0.0183 1.0000 Uani . . . . . .
C1 C 0.65071(15) 0.34897(12) 0.44848(9) 0.0200 1.0000 Uani . . . . . .
C2 C 0.77056(16) 0.30481(12) 0.47162(9) 0.0205 1.0000 Uani . . . . . .
C3 C 0.80445(18) 0.28500(18) 0.55367(10) 0.0328 1.0000 Uani . . . . . .
C4 C 0.56855(17) 0.37657(15) 0.50866(10) 0.0286 1.0000 Uani . . . . . .
C5 C 0.50798(14) 0.39264(11) 0.34719(9) 0.0178 1.0000 Uani . . . . . .
C6 C 0.49648(15) 0.48709(12) 0.32454(9) 0.0195 1.0000 Uani . . . . . .
C7 C 0.38127(16) 0.51719(13) 0.29419(10) 0.0253 1.0000 Uani . . . . . .
C8 C 0.28376(16) 0.45488(15) 0.28701(11) 0.0283 1.0000 Uani . . . . . .
C9 C 0.29843(17) 0.36102(13) 0.30892(10) 0.0257 1.0000 Uani . . . . . .
C10 C 0.41132(16) 0.32790(12) 0.33913(10) 0.0212 1.0000 Uani . . . . . .
C11 C 0.43033(17) 0.22563(13) 0.36126(11) 0.0268 1.0000 Uani . . . . . .
C12 C 0.60427(15) 0.55268(13) 0.33327(10) 0.0249 1.0000 Uani . . . . . .
C14 C 0.94883(15) 0.23485(12) 0.43121(9) 0.0215 1.0000 Uani . . . . . .
C15 C 1.05600(17) 0.28655(16) 0.44430(10) 0.0278 1.0000 Uani . . . . . .
C16 C 1.16413(18) 0.23563(19) 0.45814(13) 0.0403 1.0000 Uani . . . . . .
C17 C 1.1638(2) 0.1379(2) 0.45648(14) 0.0464 1.0000 Uani . . . . . .
C18 C 1.0564(2) 0.08838(17) 0.44168(12) 0.0399 1.0000 Uani . . . . . .
C19 C 0.94514(18) 0.13571(13) 0.42980(10) 0.0272 1.0000 Uani . . . . . .
C20 C 0.8262(2) 0.08387(14) 0.41722(12) 0.0345 1.0000 Uani . . . . . .
C21 C 1.0541(2) 0.39239(16) 0.44526(15) 0.0396 1.0000 Uani . . . . . .
C25 C 0.66378(15) 0.35104(12) 0.20715(9) 0.0185 1.0000 Uani . . . . . .
C26 C 0.68360(17) 0.43329(13) 0.16507(10) 0.0279 1.0000 Uani . . . . . .
C27 C 0.5998(2) 0.46324(16) 0.10652(12) 0.0404 1.0000 Uani . . . . . .
C28 C 0.4956(2) 0.41084(18) 0.08579(12) 0.0404 1.0000 Uani . . . . . .
C29 C 0.4756(2) 0.32832(15) 0.12473(11) 0.0310 1.0000 Uani . . . . . .
C30 C 0.55809(17) 0.29926(12) 0.18430(10) 0.0228 1.0000 Uani . . . . . .
C31 C 0.90060(14) 0.27545(12) 0.24516(9) 0.0180 1.0000 Uani . . . . . .
C32 C 0.97163(16) 0.33971(13) 0.20637(10) 0.0226 1.0000 Uani . . . . . .
C33 C 1.07025(17) 0.30969(14) 0.16731(11) 0.0275 1.0000 Uani . . . . . .
C34 C 1.10230(16) 0.21505(16) 0.16580(10) 0.0289 1.0000 Uani . . . . . .
C35 C 1.03436(18) 0.14993(14) 0.20369(11) 0.0286 1.0000 Uani . . . . . .
C36 C 0.93498(18) 0.18009(12) 0.24243(10) 0.0236 1.0000 Uani . . . . . .
H31 H 0.8827 0.2577 0.5617 0.0579 1.0000 Uiso R . . . . .
H32 H 0.8033 0.3422 0.5836 0.0585 1.0000 Uiso R . . . . .
H33 H 0.7481 0.2439 0.5729 0.0593 1.0000 Uiso R . . . . .
H41 H 0.6037 0.4265 0.5396 0.0517 1.0000 Uiso R . . . . .
H42 H 0.4925 0.3970 0.4860 0.0522 1.0000 Uiso R . . . . .
H43 H 0.5544 0.3244 0.5409 0.0515 1.0000 Uiso R . . . . .
H71 H 0.3719 0.5811 0.2790 0.0356 1.0000 Uiso R . . . . .
H81 H 0.2079 0.4762 0.2667 0.0404 1.0000 Uiso R . . . . .
H91 H 0.2323 0.3192 0.3042 0.0370 1.0000 Uiso R . . . . .
H111 H 0.3613 0.1893 0.3416 0.0479 1.0000 Uiso R . . . . .
H112 H 0.4401 0.2191 0.4152 0.0467 1.0000 Uiso R . . . . .
H113 H 0.5020 0.2007 0.3409 0.0472 1.0000 Uiso R . . . . .
H121 H 0.5841 0.6106 0.3080 0.0457 1.0000 Uiso R . . . . .
H122 H 0.6278 0.5646 0.3865 0.0449 1.0000 Uiso R . . . . .
H123 H 0.6726 0.5268 0.3120 0.0446 1.0000 Uiso R . . . . .
H161 H 1.2361 0.2676 0.4685 0.0576 1.0000 Uiso R . . . . .
H171 H 1.2379 0.1045 0.4658 0.0678 1.0000 Uiso R . . . . .
H181 H 1.0570 0.0226 0.4392 0.0594 1.0000 Uiso R . . . . .
H201 H 0.8399 0.0187 0.4046 0.0623 1.0000 Uiso R . . . . .
H202 H 0.7821 0.0872 0.4624 0.0612 1.0000 Uiso R . . . . .
H203 H 0.7768 0.1124 0.3753 0.0609 1.0000 Uiso R . . . . .
H211 H 1.1343 0.4164 0.4493 0.0718 1.0000 Uiso R . . . . .
H212 H 1.0108 0.4178 0.3994 0.0716 1.0000 Uiso R . . . . .
H213 H 1.0130 0.4131 0.4882 0.0720 1.0000 Uiso R . . . . .
H261 H 0.7533 0.4698 0.1758 0.0395 1.0000 Uiso R . . . . .
H271 H 0.6143 0.5189 0.0806 0.0572 1.0000 Uiso R . . . . .
H281 H 0.4393 0.4312 0.0459 0.0570 1.0000 Uiso R . . . . .
H291 H 0.4055 0.2915 0.1107 0.0439 1.0000 Uiso R . . . . .
H301 H 0.5406 0.2437 0.2105 0.0321 1.0000 Uiso R . . . . .
H321 H 0.9531 0.4040 0.2059 0.0324 1.0000 Uiso R . . . . .
H331 H 1.1147 0.3543 0.1419 0.0397 1.0000 Uiso R . . . . .
H341 H 1.1689 0.1953 0.1393 0.0409 1.0000 Uiso R . . . . .
H351 H 1.0539 0.0861 0.2042 0.0403 1.0000 Uiso R . . . . .
H361 H 0.8911 0.1365 0.2677 0.0342 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 . 2.1036(13) yes
Pt1 . N2 . 2.1050(13) yes
Pt1 . C25 . 2.0056(16) yes
Pt1 . C31 . 2.0150(16) yes
N1 . C1 . 1.290(2) yes
N1 . C5 . 1.441(2) yes
N2 . C2 . 1.295(2) yes
N2 . C14 . 1.441(2) yes
C1 . C2 . 1.488(2) yes
C1 . C4 . 1.498(2) yes
C2 . C3 . 1.488(2) yes
C3 . H31 . 0.945 no
C3 . H32 . 0.967 no
C3 . H33 . 0.934 no
C4 . H41 . 0.955 no
C4 . H42 . 0.944 no
C4 . H43 . 0.951 no
C5 . C6 . 1.399(2) yes
C5 . C10 . 1.404(2) yes
C6 . C7 . 1.403(2) yes
C6 . C12 . 1.506(2) yes
C7 . C8 . 1.388(3) yes
C7 . H71 . 0.947 no
C8 . C9 . 1.390(3) yes
C8 . H81 . 0.932 no
C9 . C10 . 1.394(2) yes
C9 . H91 . 0.938 no
C10 . C11 . 1.510(2) yes
C11 . H111 . 0.959 no
C11 . H112 . 0.950 no
C11 . H113 . 0.960 no
C12 . H121 . 0.951 no
C12 . H122 . 0.965 no
C12 . H123 . 0.941 no
C14 . C15 . 1.392(3) yes
C14 . C19 . 1.405(3) yes
C15 . C16 . 1.397(3) yes
C15 . C21 . 1.499(3) yes
C16 . C17 . 1.384(4) yes
C16 . H161 . 0.919 no
C17 . C18 . 1.382(4) yes
C17 . H171 . 0.946 no
C18 . C19 . 1.398(3) yes
C18 . H181 . 0.933 no
C19 . C20 . 1.502(3) yes
C20 . H201 . 0.963 no
C20 . H202 . 0.966 no
C20 . H203 . 0.969 no
C21 . H211 . 0.944 no
C21 . H212 . 0.973 no
C21 . H213 . 0.957 no
C25 . C26 . 1.406(2) yes
C25 . C30 . 1.407(2) yes
C26 . C27 . 1.392(3) yes
C26 . H261 . 0.932 no
C27 . C28 . 1.391(3) yes
C27 . H271 . 0.931 no
C28 . C29 . 1.381(3) yes
C28 . H281 . 0.944 no
C29 . C30 . 1.393(3) yes
C29 . H291 . 0.948 no
C30 . H301 . 0.940 no
C31 . C32 . 1.411(2) yes
C31 . C36 . 1.404(2) yes
C32 . C33 . 1.397(3) yes
C32 . H321 . 0.933 no
C33 . C34 . 1.387(3) yes
C33 . H331 . 0.934 no
C34 . C35 . 1.391(3) yes
C34 . H341 . 0.943 no
C35 . C36 . 1.402(3) yes
C35 . H351 . 0.929 no
C36 . H361 . 0.920 no
