#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/03/7100307.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_7100307
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510327d
_journal_year                    2005
_chemical_formula_sum            'C38 H30 P2 S2'
_chemical_formula_weight         612.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.167(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7650(10)
_cell_length_b                   18.7960(10)
_cell_length_c                   19.3020(10)
_cell_measurement_temperature    150.0(1)
_cell_volume                     3130.0(4)
_diffrn_ambient_temperature      150.0(1)
_exptl_crystal_density_diffrn    1.300
_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/n'
_cod_database_code               7100307
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.62186(6) 0.42755(3) 0.36119(3) 0.03171(15) Uani 1 1 d . . .
S2 S 0.23352(6) 0.17470(3) 0.39372(3) 0.03251(15) Uani 1 1 d . . .
P1 P 0.44117(6) 0.36693(3) 0.33144(3) 0.02427(14) Uani 1 1 d . . .
P2 P 0.44239(6) 0.21528(3) 0.40539(3) 0.02457(14) Uani 1 1 d . . .
C1 C 0.4794(2) 0.27040(10) 0.33158(10) 0.0224(4) Uani 1 1 d . . .
C2 C 0.5305(2) 0.23979(11) 0.27557(10) 0.0250(5) Uani 1 1 d . . .
C3 C 0.5855(2) 0.28036(10) 0.21789(10) 0.0247(5) Uani 1 1 d . . .
C4 C 0.5133(2) 0.26849(11) 0.14843(10) 0.0278(5) Uani 1 1 d . . .
H4 H 0.4285 0.2364 0.1387 0.033 Uiso 1 1 calc R . .
C5 C 0.5641(2) 0.30306(11) 0.09386(11) 0.0343(5) Uani 1 1 d . . .
H5 H 0.5128 0.2957 0.0468 0.041 Uiso 1 1 calc R . .
C6 C 0.6904(2) 0.34862(11) 0.10764(12) 0.0359(5) Uani 1 1 d . . .
H6 H 0.7250 0.3728 0.0700 0.043 Uiso 1 1 calc R . .
C7 C 0.7653(2) 0.35885(12) 0.17557(12) 0.0353(5) Uani 1 1 d . . .
H7 H 0.8530 0.3893 0.1848 0.042 Uiso 1 1 calc R . .
C8 C 0.7134(2) 0.32486(11) 0.23072(11) 0.0300(5) Uani 1 1 d . . .
H8 H 0.7659 0.3321 0.2776 0.036 Uiso 1 1 calc R . .
C9 C 0.5304(2) 0.16162(11) 0.26078(10) 0.0285(5) Uani 1 1 d . . .
C10 C 0.3928(3) 0.12412(12) 0.24685(10) 0.0344(5) Uani 1 1 d . . .
H10 H 0.2988 0.1464 0.2530 0.041 Uiso 1 1 calc R . .
C11 C 0.3912(3) 0.05385(13) 0.22391(12) 0.0484(7) Uani 1 1 d . . .
H11 H 0.2960 0.0286 0.2136 0.058 Uiso 1 1 calc R . .
C12 C 0.5270(4) 0.02094(13) 0.21608(12) 0.0565(8) Uani 1 1 d . . .
H12 H 0.5259 -0.0272 0.2009 0.068 Uiso 1 1 calc R . .
C13 C 0.6653(3) 0.05798(14) 0.23028(12) 0.0537(7) Uani 1 1 d . . .
H13 H 0.7595 0.0350 0.2257 0.064 Uiso 1 1 calc R . .
C14 C 0.6670(3) 0.12809(12) 0.25104(11) 0.0384(6) Uani 1 1 d . . .
H14 H 0.7618 0.1538 0.2588 0.046 Uiso 1 1 calc R . .
C15 C 0.3432(2) 0.38409(11) 0.24177(10) 0.0255(5) Uani 1 1 d . . .
C16 C 0.2262(2) 0.33954(12) 0.20807(11) 0.0305(5) Uani 1 1 d . . .
H16 H 0.1955 0.2993 0.2321 0.037 Uiso 1 1 calc R . .
C17 C 0.1547(2) 0.35366(13) 0.13981(11) 0.0365(6) Uani 1 1 d . . .
H17 H 0.0753 0.3230 0.1169 0.044 Uiso 1 1 calc R . .
C18 C 0.1982(2) 0.41208(14) 0.10481(11) 0.0403(6) Uani 1 1 d . . .
H18 H 0.1489 0.4215 0.0578 0.048 Uiso 1 1 calc R . .
C19 C 0.3127(2) 0.45689(13) 0.13770(11) 0.0392(6) Uani 1 1 d . . .
H19 H 0.3417 0.4974 0.1136 0.047 Uiso 1 1 calc R . .
C20 C 0.3861(2) 0.44270(11) 0.20632(11) 0.0316(5) Uani 1 1 d . . .
H20 H 0.4658 0.4734 0.2289 0.038 Uiso 1 1 calc R . .
C21 C 0.2924(2) 0.38325(10) 0.38508(10) 0.0257(5) Uani 1 1 d . . .
C22 C 0.3226(2) 0.43347(11) 0.43881(11) 0.0316(5) Uani 1 1 d . . .
H22 H 0.4196 0.4574 0.4474 0.038 Uiso 1 1 calc R . .
C23 C 0.2120(3) 0.44875(12) 0.47974(12) 0.0404(6) Uani 1 1 d . . .
H23 H 0.2333 0.4831 0.5162 0.048 Uiso 1 1 calc R . .
C24 C 0.0709(2) 0.41420(13) 0.46769(12) 0.0410(6) Uani 1 1 d . . .
H24 H -0.0040 0.4240 0.4965 0.049 Uiso 1 1 calc R . .
C25 C 0.0389(2) 0.36539(12) 0.41380(12) 0.0354(5) Uani 1 1 d . . .
H25 H -0.0590 0.3423 0.4051 0.042 Uiso 1 1 calc R . .
C26 C 0.1477(2) 0.34979(11) 0.37233(11) 0.0297(5) Uani 1 1 d . . .
H26 H 0.1243 0.3163 0.3351 0.036 Uiso 1 1 calc R . .
C27 C 0.4865(2) 0.27129(10) 0.48350(10) 0.0250(5) Uani 1 1 d . . .
C28 C 0.6257(2) 0.30867(11) 0.50165(11) 0.0311(5) Uani 1 1 d . . .
H28 H 0.7023 0.3057 0.4726 0.037 Uiso 1 1 calc R . .
C29 C 0.6520(3) 0.34991(12) 0.56181(12) 0.0377(6) Uani 1 1 d . . .
H29 H 0.7466 0.3753 0.5739 0.045 Uiso 1 1 calc R . .
C30 C 0.5411(3) 0.35445(12) 0.60463(12) 0.0425(6) Uani 1 1 d . . .
H30 H 0.5596 0.3831 0.6458 0.051 Uiso 1 1 calc R . .
C31 C 0.4040(3) 0.31745(12) 0.58753(11) 0.0383(6) Uani 1 1 d . . .
H31 H 0.3284 0.3200 0.6172 0.046 Uiso 1 1 calc R . .
C32 C 0.3769(2) 0.27675(11) 0.52720(11) 0.0320(5) Uani 1 1 d . . .
H32 H 0.2814 0.2520 0.5153 0.038 Uiso 1 1 calc R . .
C33 C 0.5913(2) 0.14628(11) 0.41656(10) 0.0246(5) Uani 1 1 d . . .
C34 C 0.5456(2) 0.07571(11) 0.41558(10) 0.0279(5) Uani 1 1 d . . .
H34 H 0.4384 0.0644 0.4095 0.033 Uiso 1 1 calc R . .
C35 C 0.6539(2) 0.02147(12) 0.42330(11) 0.0330(5) Uani 1 1 d . . .
H35 H 0.6209 -0.0267 0.4227 0.040 Uiso 1 1 calc R . .
C36 C 0.8097(2) 0.03730(12) 0.43186(11) 0.0345(5) Uani 1 1 d . . .
H36 H 0.8841 0.0001 0.4369 0.041 Uiso 1 1 calc R . .
C37 C 0.8572(2) 0.10749(12) 0.43313(11) 0.0346(5) Uani 1 1 d . . .
H37 H 0.9646 0.1184 0.4395 0.042 Uiso 1 1 calc R . .
C38 C 0.7493(2) 0.16177(11) 0.42512(11) 0.0305(5) Uani 1 1 d . . .
H38 H 0.7827 0.2099 0.4254 0.037 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 1.9532(7) . ?
S2 P2 1.9593(7) . ?
P1 C15 1.8201(19) . ?
P1 C21 1.828(2) . ?
P1 C1 1.845(2) . ?
P2 C27 1.823(2) . ?
P2 C33 1.826(2) . ?
P2 C1 1.836(2) . ?
C1 C2 1.368(3) . ?
C2 C9 1.497(3) . ?
C2 C3 1.497(3) . ?
C3 C8 1.386(3) . ?
C3 C4 1.396(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.372(3) . ?
C7 C8 1.385(3) . ?
C9 C10 1.382(3) . ?
C9 C14 1.395(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.373(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.377(3) . ?
C15 C20 1.384(3) . ?
C15 C16 1.393(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.378(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.392(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.398(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.378(3) . ?
C25 C26 1.381(3) . ?
C27 C32 1.390(3) . ?
C27 C28 1.398(3) . ?
C28 C29 1.381(3) . ?
C29 C30 1.385(3) . ?
C30 C31 1.377(3) . ?
C31 C32 1.378(3) . ?
C33 C34 1.385(3) . ?
C33 C38 1.396(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.379(3) . ?
C36 C37 1.382(3) . ?
C37 C38 1.381(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150269
