#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/04/4100461.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_4100461
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0455291
_journal_year                    2005
_chemical_formula_moiety         'C38 H34 N4 O5, 2(C Cl4)'
_chemical_formula_sum            'C40 H34 Cl8 N4 O5'
_chemical_formula_weight         934.36
_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                 92.07(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.883(6)
_cell_length_b                   13.509(4)
_cell_length_c                   20.809(9)
_cell_measurement_temperature    93.2
_cell_volume                     4180(2)
_exptl_crystal_density_diffrn    1.484
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100461
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.50034(4) 0.05433(4) 0.10642(3) 0.0343(1) Uani 1.00 d . . .
Cl2 Cl 0.64488(4) 0.08002(4) 0.02193(3) 0.0375(2) Uani 1.00 d . . .
Cl3 Cl 0.48669(4) 0.19650(5) 0.00421(3) 0.0419(2) Uani 1.00 d . . .
Cl4 Cl 0.60636(4) 0.23079(4) 0.11318(2) 0.0293(1) Uani 1.00 d . . .
Cl5 Cl 0.01947(4) 0.13362(4) 0.12278(3) 0.0294(1) Uani 1.00 d . . .
Cl6 Cl 0.02870(4) 0.34217(4) 0.09885(3) 0.0327(1) Uani 1.00 d . . .
Cl7 Cl -0.06343(3) 0.21540(4) 0.00834(2) 0.0257(1) Uani 1.00 d . . .
Cl8 Cl -0.13807(3) 0.25432(4) 0.13120(2) 0.0248(1) Uani 1.00 d . . .
O1 O 0.42499(9) 0.47974(9) 0.23674(6) 0.0214(4) Uani 1.00 d . . .
O2 O -0.07611(8) 0.30117(9) 0.37424(6) 0.0192(3) Uani 1.00 d . . .
O3 O 0.28134(9) -0.16925(10) 0.29031(6) 0.0253(4) Uani 1.00 d . . .
O4 O 0.22801(9) 0.25709(10) -0.01084(6) 0.0244(4) Uani 1.00 d . . .
O5 O 0.26070(9) 0.33518(9) 0.08311(6) 0.0187(3) Uani 1.00 d . . .
N1 N 0.4483(1) 0.0492(1) 0.35601(7) 0.0206(4) Uani 1.00 d . . .
N2 N 0.2904(1) 0.4810(1) 0.28165(7) 0.0175(4) Uani 1.00 d . . .
N3 N -0.01831(10) 0.1567(1) 0.34148(7) 0.0168(4) Uani 1.00 d . . .
N4 N 0.2730(1) -0.0991(1) 0.19187(7) 0.0171(4) Uani 1.00 d . . .
C1 C 0.4305(1) 0.1444(1) 0.33809(8) 0.0157(4) Uani 1.00 d . . .
C2 C 0.4639(1) 0.1806(1) 0.28028(8) 0.0172(5) Uani 1.00 d . . .
C3 C 0.4432(1) 0.2743(1) 0.25994(8) 0.0170(5) Uani 1.00 d . . .
C4 C 0.3885(1) 0.3366(1) 0.29451(8) 0.0156(4) Uani 1.00 d . . .
C5 C 0.3581(1) 0.3018(1) 0.35262(8) 0.0173(5) Uani 1.00 d . . .
C6 C 0.3792(1) 0.2075(1) 0.37471(8) 0.0169(5) Uani 1.00 d . . .
C7 C 0.4333(1) 0.0124(1) 0.41963(9) 0.0216(5) Uani 1.00 d . . .
C8 C 0.3693(1) 0.4358(1) 0.26844(8) 0.0166(5) Uani 1.00 d . . .
C9 C 0.2788(1) 0.5839(1) 0.26091(10) 0.0238(5) Uani 1.00 d . . .
C10 C 0.2118(1) 0.4266(1) 0.29610(8) 0.0163(5) Uani 1.00 d . . .
C11 C 0.1663(1) 0.4477(1) 0.35136(9) 0.0187(5) Uani 1.00 d . . .
C12 C 0.0937(1) 0.3912(1) 0.36689(8) 0.0176(5) Uani 1.00 d . . .
C13 C 0.0650(1) 0.3128(1) 0.32801(8) 0.0147(4) Uani 1.00 d . . .
C14 C 0.1081(1) 0.2952(1) 0.27120(8) 0.0157(4) Uani 1.00 d . . .
C15 C 0.1799(1) 0.3529(1) 0.25513(8) 0.0161(5) Uani 1.00 d . . .
C16 C -0.0146(1) 0.2561(1) 0.34950(8) 0.0153(4) Uani 1.00 d . . .
C17 C -0.0971(1) 0.1052(2) 0.3647(1) 0.0287(6) Uani 1.00 d . . .
C18 C 0.0525(1) 0.0946(1) 0.31954(8) 0.0144(4) Uani 1.00 d . . .
C19 C 0.0340(1) 0.0326(1) 0.26787(8) 0.0154(4) Uani 1.00 d . . .
C20 C 0.0997(1) -0.0285(1) 0.24561(8) 0.0150(4) Uani 1.00 d . . .
C21 C 0.1833(1) -0.0314(1) 0.27643(8) 0.0145(4) Uani 1.00 d . . .
C22 C 0.2010(1) 0.0290(1) 0.32912(8) 0.0168(5) Uani 1.00 d . . .
C23 C 0.1359(1) 0.0931(1) 0.35034(8) 0.0160(5) Uani 1.00 d . . .
C24 C 0.2515(1) -0.1043(1) 0.25468(9) 0.0169(5) Uani 1.00 d . . .
C25 C 0.3252(1) -0.1786(1) 0.16443(10) 0.0303(6) Uani 1.00 d . . .
C26 C 0.2628(1) -0.0101(1) 0.15574(8) 0.0151(4) Uani 1.00 d . . .
C27 C 0.2242(1) -0.0119(1) 0.09413(8) 0.0174(5) Uani 1.00 d . . .
C28 C 0.2200(1) 0.0743(1) 0.05871(8) 0.0181(5) Uani 1.00 d . . .
C29 C 0.2509(1) 0.1628(1) 0.08476(8) 0.0150(4) Uani 1.00 d . . .
C30 C 0.2886(1) 0.1641(1) 0.14697(8) 0.0168(5) Uani 1.00 d . . .
C31 C 0.2953(1) 0.0779(1) 0.18145(8) 0.0179(5) Uani 1.00 d . . .
C32 C 0.2445(1) 0.2538(1) 0.04574(9) 0.0179(5) Uani 1.00 d . . .
C33 C 0.2635(1) 0.4304(1) 0.05730(8) 0.0166(5) Uani 1.00 d . . .
C34 C 0.2027(1) 0.4641(1) 0.01080(8) 0.0189(5) Uani 1.00 d . . .
C35 C 0.2095(1) 0.5614(1) -0.00920(9) 0.0221(5) Uani 1.00 d . . .
C36 C 0.2737(1) 0.6237(1) 0.01701(9) 0.0230(5) Uani 1.00 d . . .
C37 C 0.3329(1) 0.5891(1) 0.06423(10) 0.0239(5) Uani 1.00 d . . .
C38 C 0.3277(1) 0.4913(1) 0.08449(9) 0.0208(5) Uani 1.00 d . . .
C39 C 0.5591(1) 0.1411(1) 0.06174(9) 0.0223(5) Uani 1.00 d . . .
C40 C -0.0392(1) 0.2355(1) 0.09030(8) 0.0201(5) Uani 1.00 d . . .
H1N H 0.4716 0.0051 0.3251 0.0247 Uiso 1.00 calc . . .
H2 H 0.5010 0.1397 0.2552 0.0206 Uiso 1.00 calc . . .
H3 H 0.4670 0.2976 0.2210 0.0204 Uiso 1.00 calc . . .
H5 H 0.3220 0.3436 0.3778 0.0208 Uiso 1.00 calc . . .
H6 H 0.3585 0.1859 0.4150 0.0202 Uiso 1.00 calc . . .
H7a H 0.4537 -0.0541 0.4229 0.0259 Uiso 1.00 calc . . .
H7b H 0.3709 0.0149 0.4276 0.0259 Uiso 1.00 calc . . .
H7c H 0.4655 0.0521 0.4503 0.0259 Uiso 1.00 calc . . .
H9a H 0.2266 0.6107 0.2793 0.0285 Uiso 1.00 calc . . .
H9b H 0.3299 0.6214 0.2746 0.0285 Uiso 1.00 calc . . .
H9c H 0.2721 0.5862 0.2154 0.0285 Uiso 1.00 calc . . .
H11 H 0.1853 0.5011 0.3783 0.0224 Uiso 1.00 calc . . .
H12 H 0.0626 0.4058 0.4048 0.0211 Uiso 1.00 calc . . .
H14 H 0.0880 0.2433 0.2434 0.0189 Uiso 1.00 calc . . .
H15 H 0.2079 0.3422 0.2154 0.0193 Uiso 1.00 calc . . .
H17a H -0.1469 0.1491 0.3640 0.0345 Uiso 1.00 calc . . .
H17b H -0.1105 0.0500 0.3377 0.0345 Uiso 1.00 calc . . .
H17c H -0.0850 0.0829 0.4074 0.0345 Uiso 1.00 calc . . .
H19 H -0.0243 0.0324 0.2477 0.0185 Uiso 1.00 calc . . .
H20 H 0.0875 -0.0688 0.2089 0.0180 Uiso 1.00 calc . . .
H22 H 0.2582 0.0265 0.3508 0.0202 Uiso 1.00 calc . . .
H23 H 0.1486 0.1356 0.3859 0.0193 Uiso 1.00 calc . . .
H25a H 0.3069 -0.1877 0.1206 0.0363 Uiso 1.00 calc . . .
H25b H 0.3155 -0.2382 0.1875 0.0363 Uiso 1.00 calc . . .
H25c H 0.3873 -0.1621 0.1672 0.0363 Uiso 1.00 calc . . .
H27 H 0.2010 -0.0719 0.0765 0.0209 Uiso 1.00 calc . . .
H28 H 0.1955 0.0730 0.0159 0.0217 Uiso 1.00 calc . . .
H30 H 0.3096 0.2245 0.1654 0.0202 Uiso 1.00 calc . . .
H31 H 0.3226 0.0785 0.2234 0.0215 Uiso 1.00 calc . . .
H34 H 0.1573 0.4217 -0.0070 0.0227 Uiso 1.00 calc . . .
H35 H 0.1689 0.5856 -0.0418 0.0266 Uiso 1.00 calc . . .
H36 H 0.2772 0.6903 0.0027 0.0276 Uiso 1.00 calc . . .
H37 H 0.3772 0.6320 0.0829 0.0288 Uiso 1.00 calc . . .
H38 H 0.3684 0.4669 0.1170 0.0250 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CL1 C39 1.750(2) . . yes
CL2 C39 1.752(2) . . yes
CL3 C39 1.750(2) . . yes
CL4 C39 1.748(2) . . yes
CL5 C40 1.752(2) . . yes
CL6 C40 1.766(2) . . yes
CL7 C40 1.751(2) . . yes
CL8 C40 1.745(2) . . yes
O1 C8 1.230(2) . . yes
O2 C16 1.227(2) . . yes
O3 C24 1.222(2) . . yes
O4 C32 1.195(2) . . yes
O5 C32 1.363(2) . . yes
O5 C33 1.395(2) . . yes
N1 C1 1.363(2) . . yes
N1 C7 1.439(2) . . yes
N1 H1N 0.950 . . no
N2 C8 1.361(2) . . yes
N2 C9 1.463(2) . . yes
N2 C10 1.423(2) . . yes
N3 C16 1.355(2) . . yes
N3 C17 1.460(3) . . yes
N3 C18 1.434(2) . . yes
N4 C24 1.358(2) . . yes
N4 C25 1.455(3) . . yes
N4 C26 1.423(2) . . yes
C1 C2 1.406(3) . . yes
C1 C6 1.390(3) . . yes
C2 C3 1.367(3) . . yes
C2 H2 0.950 . . no
C3 C4 1.390(3) . . yes
C3 H3 0.950 . . no
C4 C5 1.388(3) . . yes
C4 C8 1.469(3) . . yes
C5 C6 1.387(3) . . yes
C5 H5 0.950 . . no
C6 H6 0.950 . . no
C7 H7a 0.950 . . no
C7 H7b 0.950 . . no
C7 H7c 0.950 . . no
C9 H9a 0.950 . . no
C9 H9b 0.950 . . no
C9 H9c 0.950 . . no
C10 C11 1.385(3) . . yes
C10 C15 1.383(2) . . yes
C11 C12 1.371(3) . . yes
C11 H11 0.950 . . no
C12 C13 1.391(2) . . yes
C12 H12 0.950 . . no
C13 C14 1.385(2) . . yes
C13 C16 1.493(3) . . yes
C14 C15 1.374(3) . . yes
C14 H14 0.950 . . no
C15 H15 0.950 . . no
C17 H17a 0.950 . . no
C17 H17b 0.950 . . no
C17 H17c 0.950 . . no
C18 C19 1.382(2) . . yes
C18 C23 1.376(3) . . yes
C19 C20 1.373(3) . . yes
C19 H19 0.950 . . no
C20 C21 1.380(3) . . yes
C20 H20 0.950 . . no
C21 C22 1.384(2) . . yes
C21 C24 1.496(3) . . yes
C22 C23 1.384(3) . . yes
C22 H22 0.950 . . no
C23 H23 0.950 . . no
C25 H25a 0.950 . . no
C25 H25b 0.950 . . no
C25 H25c 0.950 . . no
C26 C27 1.386(2) . . yes
C26 C31 1.384(3) . . yes
C27 C28 1.378(3) . . yes
C27 H27 0.950 . . no
C28 C29 1.385(3) . . yes
C28 H28 0.950 . . no
C29 C30 1.392(2) . . yes
C29 C32 1.475(3) . . yes
C30 C31 1.370(3) . . yes
C30 H30 0.950 . . no
C31 H31 0.950 . . no
C33 C34 1.378(3) . . yes
C33 C38 1.367(3) . . yes
C34 C35 1.384(3) . . yes
C34 H34 0.950 . . no
C35 C36 1.370(3) . . yes
C35 H35 0.950 . . no
C36 C37 1.378(3) . . yes
C36 H36 0.950 . . no
C37 C38 1.390(3) . . yes
C37 H37 0.950 . . no
C38 H38 0.950 . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659924
