#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/11/4101179.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_4101179
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja056694z
_journal_year                    2006
_chemical_formula_moiety         'C32 H34 N2 Pt, C H2 Cl2'
_chemical_formula_sum            'C33 H36 Cl2 N2 Pt'
_chemical_formula_weight         726.66
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.091(2)
_cell_length_b                   16.3830(19)
_cell_length_c                   22.603(3)
_cell_measurement_temperature    105
_cell_volume                     6328.8(13)
_diffrn_ambient_temperature      105
_exptl_crystal_density_diffrn    1.525
_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      'P b c a '
_cod_original_formula_sum        'C33 H36 Cl2 N2 Pt1'
_cod_database_code               4101179
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-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 0.332106(12) 0.184140(12) 0.725837(9) 0.0217 1.0000 Uani . . . . . .
Cl1 Cl 0.5196(2) 0.1122(3) 0.40416(17) 0.1200 1.0000 Uani . . . . . .
Cl2 Cl 0.4003(3) 0.0200(3) 0.4664(2) 0.1278 1.0000 Uani . . . . . .
N1 N 0.2307(3) 0.2557(3) 0.7084(2) 0.0233 1.0000 Uani . . . . . .
N2 N 0.2514(3) 0.1482(3) 0.7927(2) 0.0214 1.0000 Uani . . . . . .
C1 C 0.1753(3) 0.2535(4) 0.7479(3) 0.0238 1.0000 Uani . . . . . .
C2 C 0.1848(3) 0.1881(4) 0.7949(3) 0.0228 1.0000 Uani . . . . . .
C3 C 0.1194(3) 0.1736(4) 0.8387(3) 0.0310 1.0000 Uani . . . . . .
C4 C 0.1057(4) 0.3103(4) 0.7492(3) 0.0338 1.0000 Uani . . . . . .
C5 C 0.2284(3) 0.3091(4) 0.6572(3) 0.0251 1.0000 Uani . . . . . .
C6 C 0.2379(3) 0.3937(4) 0.6613(3) 0.0246 1.0000 Uani . . . . . .
C7 C 0.2435(4) 0.4401(4) 0.6091(3) 0.0295 1.0000 Uani . . . . . .
C8 C 0.2383(4) 0.4015(4) 0.5542(3) 0.0337 1.0000 Uani . . . . . .
C9 C 0.2286(4) 0.3168(4) 0.5495(3) 0.0352 1.0000 Uani . . . . . .
C10 C 0.2242(4) 0.2707(4) 0.6016(3) 0.0311 1.0000 Uani . . . . . .
C11 C 0.2578(5) 0.5333(4) 0.6119(4) 0.0411 1.0000 Uani . . . . . .
C12 C 0.2243(7) 0.2750(6) 0.4897(3) 0.0614 1.0000 Uani . . . . . .
C14 C 0.2660(3) 0.0796(3) 0.8317(3) 0.0217 1.0000 Uani . . . . . .
C15 C 0.3245(3) 0.0866(4) 0.8745(3) 0.0259 1.0000 Uani . . . . . .
C16 C 0.3435(4) 0.0184(4) 0.9102(3) 0.0316 1.0000 Uani . . . . . .
C17 C 0.3036(4) -0.0546(4) 0.9008(3) 0.0333 1.0000 Uani . . . . . .
C18 C 0.2452(4) -0.0623(4) 0.8578(3) 0.0310 1.0000 Uani . . . . . .
C19 C 0.2266(3) 0.0057(4) 0.8231(3) 0.0274 1.0000 Uani . . . . . .
C20 C 0.1999(5) -0.1423(4) 0.8505(3) 0.0418 1.0000 Uani . . . . . .
C21 C 0.4089(4) 0.0263(5) 0.9575(4) 0.0467 1.0000 Uani . . . . . .
C25 C 0.3990(3) 0.2264(4) 0.6581(3) 0.0254 1.0000 Uani . . . . . .
C26 C 0.4257(4) 0.3073(4) 0.6572(3) 0.0312 1.0000 Uani . . . . . .
C27 C 0.4673(5) 0.3400(5) 0.6085(4) 0.0465 1.0000 Uani . . . . . .
C28 C 0.4823(5) 0.2915(6) 0.5595(4) 0.0521 1.0000 Uani . . . . . .
C29 C 0.4570(5) 0.2106(6) 0.5585(4) 0.0520 1.0000 Uani . . . . . .
C30 C 0.4173(4) 0.1774(5) 0.6079(3) 0.0367 1.0000 Uani . . . . . .
C31 C 0.4266(3) 0.1195(3) 0.7526(3) 0.0250 1.0000 Uani . . . . . .
C32 C 0.4778(4) 0.1516(4) 0.7963(3) 0.0330 1.0000 Uani . . . . . .
C33 C 0.5440(4) 0.1073(4) 0.8167(3) 0.0364 1.0000 Uani . . . . . .
C34 C 0.5590(4) 0.0301(4) 0.7953(3) 0.0348 1.0000 Uani . . . . . .
C35 C 0.5089(4) -0.0051(4) 0.7531(3) 0.0339 1.0000 Uani . . . . . .
C36 C 0.4438(3) 0.0406(4) 0.7318(3) 0.0284 1.0000 Uani . . . . . .
C37 C 0.4679(6) 0.0252(7) 0.4103(5) 0.0742 1.0000 Uani . . . . . .
H31 H 0.1027 0.2245 0.8556 0.0559 1.0000 Uiso R . . . . .
H32 H 0.1379 0.1381 0.8698 0.0558 1.0000 Uiso R . . . . .
H33 H 0.0759 0.1484 0.8186 0.0560 1.0000 Uiso R . . . . .
H41 H 0.0588 0.2803 0.7587 0.0607 1.0000 Uiso R . . . . .
H42 H 0.1139 0.3518 0.7788 0.0611 1.0000 Uiso R . . . . .
H43 H 0.0990 0.3355 0.7112 0.0611 1.0000 Uiso R . . . . .
H61 H 0.2404 0.4179 0.6983 0.0347 1.0000 Uiso R . . . . .
H81 H 0.2413 0.4327 0.5198 0.0491 1.0000 Uiso R . . . . .
H101 H 0.2182 0.2138 0.5992 0.0451 1.0000 Uiso R . . . . .
H111 H 0.2308 0.5600 0.5801 0.0739 1.0000 Uiso R . . . . .
H112 H 0.3127 0.5445 0.6084 0.0742 1.0000 Uiso R . . . . .
H113 H 0.2391 0.5543 0.6492 0.0738 1.0000 Uiso R . . . . .
H121 H 0.2466 0.2214 0.4920 0.1102 1.0000 Uiso R . . . . .
H122 H 0.2527 0.3066 0.4611 0.1099 1.0000 Uiso R . . . . .
H123 H 0.1706 0.2706 0.4773 0.1100 1.0000 Uiso R . . . . .
H151 H 0.3508 0.1360 0.8795 0.0367 1.0000 Uiso R . . . . .
H171 H 0.3159 -0.0998 0.9241 0.0479 1.0000 Uiso R . . . . .
H191 H 0.1874 0.0018 0.7943 0.0401 1.0000 Uiso R . . . . .
H201 H 0.1849 -0.1491 0.8101 0.0750 1.0000 Uiso R . . . . .
H202 H 0.1537 -0.1417 0.8745 0.0749 1.0000 Uiso R . . . . .
H203 H 0.2321 -0.1873 0.8623 0.0751 1.0000 Uiso R . . . . .
H211 H 0.4189 -0.0257 0.9766 0.0842 1.0000 Uiso R . . . . .
H212 H 0.3938 0.0653 0.9875 0.0839 1.0000 Uiso R . . . . .
H213 H 0.4567 0.0451 0.9396 0.0840 1.0000 Uiso R . . . . .
H261 H 0.4156 0.3406 0.6898 0.0450 1.0000 Uiso R . . . . .
H271 H 0.4848 0.3935 0.6094 0.0669 1.0000 Uiso R . . . . .
H281 H 0.5091 0.3129 0.5274 0.0749 1.0000 Uiso R . . . . .
H291 H 0.4657 0.1770 0.5251 0.0750 1.0000 Uiso R . . . . .
H301 H 0.4030 0.1224 0.6077 0.0528 1.0000 Uiso R . . . . .
H321 H 0.4671 0.2035 0.8121 0.0467 1.0000 Uiso R . . . . .
H331 H 0.5770 0.1301 0.8449 0.0519 1.0000 Uiso R . . . . .
H341 H 0.6022 0.0008 0.8090 0.0500 1.0000 Uiso R . . . . .
H351 H 0.5187 -0.0584 0.7395 0.0488 1.0000 Uiso R . . . . .
H361 H 0.4115 0.0174 0.7031 0.0410 1.0000 Uiso R . . . . .
H371 H 0.5048 -0.0191 0.4162 0.1072 1.0000 Uiso R . . . . .
H372 H 0.4407 0.0179 0.3729 0.1071 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 . 2.128(5) yes
Pt1 . N2 . 2.130(5) yes
Pt1 . C25 . 2.033(6) yes
Pt1 . C31 . 2.023(6) yes
Cl1 . C37 . 1.683(12) yes
Cl2 . C37 . 1.717(12) yes
N1 . C1 . 1.301(8) yes
N1 . C5 . 1.453(8) yes
N2 . C2 . 1.313(7) yes
N2 . C14 . 1.451(7) yes
C1 . C2 . 1.518(8) yes
C1 . C4 . 1.511(8) yes
C2 . C3 . 1.512(8) yes
C3 . H31 . 0.960 no
C3 . H32 . 0.967 no
C3 . H33 . 0.963 no
C4 . H41 . 0.965 no
C4 . H42 . 0.962 no
C4 . H43 . 0.960 no
C5 . C6 . 1.399(8) yes
C5 . C10 . 1.407(9) yes
C6 . C7 . 1.407(9) yes
C6 . H61 . 0.926 no
C7 . C8 . 1.396(10) yes
C7 . C11 . 1.547(10) yes
C8 . C9 . 1.401(10) yes
C8 . H81 . 0.933 no
C9 . C10 . 1.402(9) yes
C9 . C12 . 1.516(10) yes
C10 . H101 . 0.938 no
C11 . H111 . 0.961 no
C11 . H112 . 0.959 no
C11 . H113 . 0.966 no
C12 . H121 . 0.959 no
C12 . H122 . 0.960 no
C12 . H123 . 0.962 no
C14 . C15 . 1.396(8) yes
C14 . C19 . 1.399(8) yes
C15 . C16 . 1.416(9) yes
C15 . H151 . 0.932 no
C16 . C17 . 1.393(10) yes
C16 . C21 . 1.552(9) yes
C17 . C18 . 1.399(10) yes
C17 . H171 . 0.932 no
C18 . C19 . 1.398(9) yes
C18 . C20 . 1.531(10) yes
C19 . H191 . 0.938 no
C20 . H201 . 0.957 no
C20 . H202 . 0.958 no
C20 . H203 . 0.958 no
C21 . H211 . 0.969 no
C21 . H212 . 0.967 no
C21 . H213 . 0.963 no
C25 . C26 . 1.402(9) yes
C25 . C30 . 1.424(9) yes
C26 . C27 . 1.415(10) yes
C26 . H261 . 0.933 no
C27 . C28 . 1.388(12) yes
C27 . H271 . 0.927 no
C28 . C29 . 1.394(13) yes
C28 . H281 . 0.926 no
C29 . C30 . 1.417(11) yes
C29 . H291 . 0.945 no
C30 . H301 . 0.933 no
C31 . C32 . 1.421(10) yes
C31 . C36 . 1.406(8) yes
C32 . C33 . 1.421(9) yes
C32 . H321 . 0.940 no
C33 . C34 . 1.379(10) yes
C33 . H331 . 0.930 no
C34 . C35 . 1.406(10) yes
C34 . H341 . 0.934 no
C35 . C36 . 1.425(9) yes
C35 . H351 . 0.940 no
C36 . H361 . 0.933 no
C37 . H371 . 0.971 no
C37 . H372 . 0.971 no
