#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:57:54 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179041 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/03/4300396.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_4300396
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C34 H29 Cl2 Cu2 N11 O9'
_chemical_formula_weight         933.66
_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                90.00
_cell_angle_beta                 94.3235(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5476(2)
_cell_length_b                   23.3966(3)
_cell_length_c                   15.1012(2)
_cell_measurement_temperature    150(1)
_cell_volume                     3716.04(10)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.669
_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_database_code               4300396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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
Cu1 Cu 0.24269(11) 0.04639(5) 0.14582(7) 0.0261(4) Uani 1 1 d . . .
Cu2 Cu 0.02512(11) 0.04690(5) 0.30344(8) 0.0268(4) Uani 1 1 d . . .
Cl1 Cl -0.0864(2) 0.14775(11) 0.46663(16) 0.0329(6) Uani 1 1 d . . .
Cl2 Cl -0.5460(3) 0.27400(11) 0.17271(18) 0.0351(6) Uani 1 1 d . . .
O1 O 0.4459(7) 0.0137(3) 0.1095(5) 0.048(2) Uani 1 1 d D . .
H1 H 0.4298 -0.0236 0.1389 0.073 Uiso 1 1 d D . .
H1' H 0.5095 0.0390 0.0830 0.073 Uiso 1 1 d D . .
O2 O -0.0235(8) 0.0957(4) 0.4416(5) 0.043(2) Uani 1 1 d . . .
O3 O -0.0042(11) 0.1943(4) 0.4553(8) 0.077(3) Uani 1 1 d . . .
O4 O -0.2002(9) 0.1552(5) 0.4112(6) 0.068(3) Uani 1 1 d . . .
O5 O -0.1169(8) 0.1436(3) 0.5571(5) 0.0412(19) Uani 1 1 d . . .
O6 O -0.4975(10) 0.2175(4) 0.1585(7) 0.061(3) Uani 1 1 d . . .
O7 O -0.598(2) 0.2973(6) 0.0942(7) 0.147(8) Uani 1 1 d . . .
O8 O -0.4514(11) 0.3087(5) 0.2109(14) 0.127(7) Uani 1 1 d . . .
O9 O -0.6403(12) 0.2696(6) 0.2309(10) 0.095(4) Uani 1 1 d . . .
N1 N -0.1088(8) -0.0116(3) 0.3128(5) 0.0293(19) Uani 1 1 d . . .
N2 N -0.2337(8) 0.0626(4) 0.2434(6) 0.033(2) Uani 1 1 d . . .
N3 N -0.1267(5) 0.0848(2) 0.2499(4) 0.0253(18) Uani 1 1 d . . .
N4 N 0.1117(5) 0.1140(2) 0.2576(4) 0.0294(18) Uiso 1 1 d R . .
N5 N 0.3193(8) 0.0964(3) 0.2430(5) 0.0244(17) Uani 1 1 d . . .
N6 N 0.2296(8) 0.1021(4) 0.0455(6) 0.033(2) Uani 1 1 d . . .
N7 N 0.1586(9) 0.0180(4) -0.0322(5) 0.034(2) Uani 1 1 d . . .
N8 N 0.1745(6) 0.0010(2) 0.0435(4) 0.0237(17) Uani 1 1 d . . .
N9 N 0.1945(6) -0.0209(2) 0.2112(4) 0.0303(19) Uiso 1 1 d R . .
N10 N 0.1742(7) 0.0042(3) 0.3596(5) 0.0236(17) Uani 1 1 d . . .
N11 N -0.4528(15) 0.0983(6) -0.0225(15) 0.107(6) Uani 1 1 d . . .
C1 C -0.0963(10) -0.0657(4) 0.3477(6) 0.028(2) Uani 1 1 d . . .
H1A H -0.0155 -0.0793 0.3708 0.033 Uiso 1 1 calc R . .
C2 C -0.2025(10) -0.1004(4) 0.3490(7) 0.030(2) Uani 1 1 d . . .
H2A H -0.1956 -0.1376 0.3740 0.036 Uiso 1 1 calc R . .
C3 C -0.3167(10) -0.0807(4) 0.3141(7) 0.032(2) Uani 1 1 d . . .
H3A H -0.3897 -0.1045 0.3148 0.038 Uiso 1 1 calc R . .
C4 C -0.3287(11) -0.0260(5) 0.2771(7) 0.035(2) Uani 1 1 d . . .
H4A H -0.4083 -0.0123 0.2520 0.043 Uiso 1 1 calc R . .
C5 C -0.2226(10) 0.0067(4) 0.2784(6) 0.029(2) Uani 1 1 d . . .
C6 C -0.1038(10) 0.1423(4) 0.2227(6) 0.028(2) Uani 1 1 d . . .
C7 C -0.1996(10) 0.1813(5) 0.1911(7) 0.033(2) Uani 1 1 d . . .
H7A H -0.2862 0.1700 0.1835 0.040 Uiso 1 1 calc R . .
C8 C -0.1628(11) 0.2367(5) 0.1715(7) 0.035(2) Uani 1 1 d . . .
H8A H -0.2242 0.2645 0.1516 0.042 Uiso 1 1 calc R . .
C9 C -0.0335(10) 0.2507(4) 0.1817(6) 0.028(2) Uani 1 1 d . . .
H9A H -0.0085 0.2882 0.1666 0.033 Uiso 1 1 calc R . .
C10 C 0.0578(11) 0.2132(4) 0.2121(6) 0.029(2) Uani 1 1 d . . .
H10A H 0.1443 0.2249 0.2193 0.035 Uiso 1 1 calc R . .
C11 C 0.0233(11) 0.1566(4) 0.2329(6) 0.030(2) Uani 1 1 d . . .
C12 C 0.2367(9) 0.1242(4) 0.2889(7) 0.027(2) Uani 1 1 d . . .
C13 C 0.2746(10) 0.1569(5) 0.3620(8) 0.037(3) Uani 1 1 d . . .
H13A H 0.2139 0.1779 0.3921 0.044 Uiso 1 1 calc R . .
C14 C 0.4006(11) 0.1587(5) 0.3911(8) 0.039(3) Uani 1 1 d . . .
H14A H 0.4273 0.1780 0.4446 0.047 Uiso 1 1 calc R . .
C15 C 0.4875(10) 0.1326(4) 0.3420(7) 0.031(2) Uani 1 1 d . . .
H15A H 0.5759 0.1359 0.3584 0.037 Uiso 1 1 calc R . .
C16 C 0.4445(9) 0.1011(4) 0.2676(7) 0.028(2) Uani 1 1 d . . .
H16A H 0.5044 0.0826 0.2335 0.034 Uiso 1 1 calc R . .
C17 C 0.2560(10) 0.1582(4) 0.0468(8) 0.035(2) Uani 1 1 d . . .
H17A H 0.2816 0.1765 0.1014 0.041 Uiso 1 1 calc R . .
C18 C 0.2461(12) 0.1899(5) -0.0318(8) 0.047(3) Uani 1 1 d . . .
H18A H 0.2660 0.2295 -0.0305 0.056 Uiso 1 1 calc R . .
C19 C 0.2071(12) 0.1636(6) -0.1125(8) 0.049(3) Uani 1 1 d . . .
H19A H 0.1995 0.1849 -0.1662 0.059 Uiso 1 1 calc R . .
C20 C 0.1800(11) 0.1064(5) -0.1119(8) 0.044(3) Uani 1 1 d . . .
H20A H 0.1544 0.0875 -0.1660 0.053 Uiso 1 1 calc R . .
C21 C 0.1897(10) 0.0766(5) -0.0346(7) 0.033(2) Uani 1 1 d . . .
C22 C 0.1470(10) -0.0574(4) 0.0667(6) 0.028(2) Uani 1 1 d . . .
C23 C 0.1114(11) -0.1000(5) 0.0078(7) 0.039(3) Uani 1 1 d . . .
H23A H 0.0977 -0.0909 -0.0535 0.046 Uiso 1 1 calc R . .
C24 C 0.0953(11) -0.1542(5) 0.0342(7) 0.040(3) Uani 1 1 d . . .
H24A H 0.0720 -0.1833 -0.0078 0.048 Uiso 1 1 calc R . .
C25 C 0.1140(11) -0.1673(5) 0.1274(8) 0.042(3) Uani 1 1 d . . .
H25A H 0.1009 -0.2053 0.1470 0.050 Uiso 1 1 calc R . .
C26 C 0.1499(10) -0.1264(4) 0.1876(7) 0.030(2) Uani 1 1 d . . .
H26A H 0.1652 -0.1360 0.2486 0.036 Uiso 1 1 calc R . .
C27 C 0.1650(10) -0.0683(5) 0.1591(7) 0.030(2) Uani 1 1 d . . .
C28 C 0.2375(9) -0.0287(4) 0.3045(5) 0.0185(18) Uani 1 1 d . . .
C29 C 0.3365(10) -0.0640(4) 0.3361(6) 0.030(2) Uani 1 1 d . . .
H29A H 0.3762 -0.0886 0.2965 0.036 Uiso 1 1 calc R . .
C30 C 0.3770(10) -0.0634(4) 0.4244(7) 0.031(2) Uani 1 1 d . . .
H30A H 0.4465 -0.0865 0.4466 0.037 Uiso 1 1 calc R . .
C31 C 0.3137(10) -0.0281(5) 0.4809(6) 0.035(2) Uani 1 1 d . . .
H31A H 0.3383 -0.0275 0.5427 0.042 Uiso 1 1 calc R . .
C32 C 0.2148(10) 0.0061(5) 0.4465(7) 0.035(2) Uani 1 1 d . . .
H32A H 0.1747 0.0315 0.4848 0.042 Uiso 1 1 calc R . .
C33 C -0.4373(15) 0.1469(7) -0.0396(15) 0.082(6) Uani 1 1 d . . .
C34 C -0.4150(16) 0.2085(7) -0.0550(13) 0.076(5) Uani 1 1 d . . .
H34A H -0.3237 0.2154 -0.0572 0.114 Uiso 1 1 calc R . .
H34B H -0.4471 0.2309 -0.0066 0.114 Uiso 1 1 calc R . .
H34C H -0.4595 0.2200 -0.1115 0.114 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
Cu1 N9 1.946(6) . ?
Cu1 N8 1.966(6) . ?
Cu1 N6 1.996(9) . ?
Cu1 N5 2.000(8) . ?
Cu1 O1 2.378(7) . ?
Cu2 N3 1.952(6) . ?
Cu2 N4 1.968(6) . ?
Cu2 N1 1.979(8) . ?
Cu2 N10 1.997(8) . ?
Cu2 O2 2.465(7) . ?
Cl1 O3 1.410(11) . ?
Cl1 O4 1.421(9) . ?
Cl1 O5 1.430(8) . ?
Cl1 O2 1.452(8) . ?
Cl2 O8 1.378(13) . ?
Cl2 O9 1.380(11) . ?
Cl2 O7 1.382(12) . ?
Cl2 O6 1.439(9) . ?
N1 C5 1.342(14) . ?
N1 C1 1.375(13) . ?
N2 N3 1.239(11) . ?
N2 C5 1.411(13) . ?
N3 C6 1.431(11) . ?
N4 C12 1.387(11) . ?
N4 C11 1.396(12) . ?
N5 C12 1.325(12) . ?
N5 C16 1.348(13) . ?
N6 C17 1.341(13) . ?
N6 C21 1.386(14) . ?
N7 N8 1.209(10) . ?
N7 C21 1.410(14) . ?
N8 C22 1.447(11) . ?
N9 C27 1.381(12) . ?
N9 C28 1.459(10) . ?
N10 C28 1.347(12) . ?
N10 C32 1.350(13) . ?
N11 C33 1.18(2) . ?
C1 C2 1.384(14) . ?
C2 C3 1.358(15) . ?
C3 C4 1.399(15) . ?
C4 C5 1.355(16) . ?
C6 C11 1.380(15) . ?
C6 C7 1.418(15) . ?
C7 C8 1.392(15) . ?
C8 C9 1.399(15) . ?
C9 C10 1.356(14) . ?
C10 C11 1.417(14) . ?
C12 C13 1.377(14) . ?
C13 C14 1.368(16) . ?
C14 C15 1.366(16) . ?
C15 C16 1.390(14) . ?
C17 C18 1.396(16) . ?
C18 C19 1.398(18) . ?
C19 C20 1.368(18) . ?
C20 C21 1.359(16) . ?
C22 C23 1.368(15) . ?
C22 C27 1.417(14) . ?
C23 C24 1.345(16) . ?
C24 C25 1.439(16) . ?
C25 C26 1.355(16) . ?
C26 C27 1.437(14) . ?
C28 C29 1.388(13) . ?
C29 C30 1.370(14) . ?
C30 C31 1.394(15) . ?
C31 C32 1.385(15) . ?
C33 C34 1.48(2) . ?
