#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300503.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_4300503
loop_
_publ_author_name
'Alok ranjan paital'
'Prasant Kumar Nanda'
'Sunirban Das'
'Guillem Debashis Ray'
_journal_name_full               'Inorganic Chemistry'
_journal_year                    2006
_chemical_formula_sum            'C88 H116 Cl4 Cu8 N16 O33'
_chemical_formula_weight         2576.09
_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                 96.189(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.275(2)
_cell_length_b                   15.2381(18)
_cell_length_c                   21.291(3)
_cell_measurement_temperature    298
_cell_volume                     5894.5(12)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.451
_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               4300503
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
Cu1 Cu 0.41753(5) 0.84356(6) 0.21614(5) 0.0497(3) Uani 1 1 d . . .
Cu2 Cu 0.67368(5) 0.64245(6) 0.28526(5) 0.0470(3) Uani 1 1 d . . .
Cu3 Cu 0.56520(5) 0.54439(6) 0.18810(5) 0.0487(3) Uani 1 1 d . . .
Cu4 Cu 0.31193(5) 0.70738(6) 0.26562(5) 0.0517(3) Uani 1 1 d . . .
Cl1 Cl 0.98549(15) 0.7110(2) 0.2118(2) 0.1042(11) Uani 1 1 d . . .
O7 O 0.9776(8) 0.6615(11) 0.2626(12) 0.294(12) Uani 1 1 d . . .
O8 O 0.9181(4) 0.7450(6) 0.1873(5) 0.148(4) Uani 1 1 d . . .
O9A O 1.0298(12) 0.694(2) 0.1590(11) 0.163(9) Uani 0.50 1 d P . .
O9B O 1.0043(9) 0.6304(12) 0.1853(13) 0.114(6) Uani 0.50 1 d P . .
O10 O 1.0343(5) 0.7741(6) 0.2299(7) 0.184(5) Uani 1 1 d . . .
Cl2 Cl 0.55038(16) 0.2245(2) 0.99858(14) 0.0783(8) Uani 1 1 d . . .
O11 O 0.4987(4) 0.2888(5) 0.9714(4) 0.110(3) Uani 1 1 d . . .
O12A O 0.6042(18) 0.2592(14) 1.038(2) 0.173(17) Uani 0.50 1 d P . .
O12B O 0.619(2) 0.235(4) 0.993(4) 0.33(4) Uani 0.50 1 d P . .
O13A O 0.517(2) 0.146(2) 0.990(3) 0.19(2) Uani 0.50 1 d P . .
O13B O 0.5769(18) 0.182(3) 0.9468(14) 0.19(2) Uani 0.50 1 d P . .
O14A O 0.5443(19) 0.230(3) 1.0670(9) 0.148(10) Uani 0.50 1 d P . .
O14B O 0.5220(18) 0.160(3) 1.034(2) 0.18(2) Uani 0.50 1 d P . .
O1 O 0.6724(3) 0.5330(4) 0.3315(3) 0.0670(17) Uani 1 1 d . . .
O2 O 0.3128(3) 0.8220(3) 0.1990(3) 0.0560(15) Uani 1 1 d . . .
O3 O 0.3143(3) 0.7797(4) 0.3397(3) 0.0775(19) Uani 1 1 d . . .
O4 O 0.6685(3) 0.5754(3) 0.1864(3) 0.0536(14) Uani 1 1 d . . .
O5 O 0.5697(2) 0.6229(3) 0.2591(2) 0.0444(13) Uani 1 1 d . . .
H5W H 0.5427 0.6114 0.2934 0.053 Uiso 1 1 d . . .
O6 O 0.4151(2) 0.7358(3) 0.2629(2) 0.0470(13) Uani 1 1 d . . .
H6W H 0.4444 0.7340 0.3029 0.056 Uiso 1 1 d . . .
O15 O 0.5831(4) 0.4283(4) 0.2567(4) 0.104(3) Uani 1 1 d D . .
H1A H 0.569(4) 0.3676(16) 0.256(4) 0.125 Uiso 1 1 d D . .
H1B H 0.599(6) 0.440(5) 0.3003(13) 0.125 Uiso 1 1 d D . .
O16 O 0.4027(4) 0.9176(4) 0.3177(3) 0.089(2) Uani 1 1 d D . .
H23A H 0.446(3) 0.942(4) 0.341(4) 0.107 Uiso 1 1 d D . .
H23B H 0.409(4) 0.8554(8) 0.323(4) 0.107 Uiso 1 1 d D . .
N1 N 0.7725(3) 0.6695(4) 0.3243(3) 0.0523(17) Uani 1 1 d . . .
N2 N 0.6799(3) 0.7737(4) 0.2481(3) 0.0397(15) Uani 1 1 d . . .
N3 N 0.5315(3) 0.8583(4) 0.2242(3) 0.0473(16) Uani 1 1 d . . .
N4 N 0.4160(3) 0.9417(4) 0.1592(3) 0.0523(17) Uani 1 1 d . . .
N5 N 0.2134(3) 0.6648(4) 0.2774(3) 0.0525(17) Uani 1 1 d . . .
N6 N 0.3050(3) 0.6076(4) 0.1921(3) 0.0496(17) Uani 1 1 d . . .
N7 N 0.4510(3) 0.5307(4) 0.1742(3) 0.0466(16) Uani 1 1 d . . .
N8 N 0.5618(4) 0.4814(5) 0.1114(4) 0.068(2) Uani 1 1 d . . .
C1 C 0.7230(4) 0.4984(5) 0.3725(4) 0.054(2) Uani 1 1 d . . .
C2 C 0.7089(5) 0.4185(6) 0.4016(4) 0.063(2) Uani 1 1 d . . .
H2 H 0.6636 0.3910 0.3919 0.075 Uiso 1 1 calc R . .
C3 C 0.7618(6) 0.3802(6) 0.4447(4) 0.072(3) Uani 1 1 d . . .
H3 H 0.7503 0.3285 0.4647 0.086 Uiso 1 1 calc R . .
C4 C 0.8304(6) 0.4161(7) 0.4589(4) 0.072(3) Uani 1 1 d . . .
H4 H 0.8660 0.3874 0.4860 0.086 Uiso 1 1 calc R . .
C5 C 0.8453(5) 0.4947(7) 0.4325(4) 0.066(3) Uani 1 1 d . . .
H5 H 0.8906 0.5215 0.4436 0.080 Uiso 1 1 calc R . .
C6 C 0.7923(4) 0.5369(5) 0.3879(4) 0.048(2) Uani 1 1 d . . .
C7 C 0.8131(4) 0.6196(5) 0.3631(4) 0.051(2) Uani 1 1 d . . .
H7 H 0.8604 0.6395 0.3763 0.061 Uiso 1 1 calc R . .
C8 C 0.8005(4) 0.7553(5) 0.3081(4) 0.057(2) Uani 1 1 d . . .
H8A H 0.8528 0.7513 0.3040 0.069 Uiso 1 1 calc R . .
H8B H 0.7936 0.7970 0.3414 0.069 Uiso 1 1 calc R . .
C9 C 0.7603(4) 0.7857(5) 0.2473(4) 0.054(2) Uani 1 1 d . . .
H9A H 0.7710 0.8472 0.2408 0.064 Uiso 1 1 calc R . .
H9B H 0.7769 0.7525 0.2125 0.064 Uiso 1 1 calc R . .
C10 C 0.6442(4) 0.7923(5) 0.1835(4) 0.050(2) Uani 1 1 d . . .
H10A H 0.6581 0.7471 0.1550 0.060 Uiso 1 1 calc R . .
H10B H 0.6624 0.8479 0.1693 0.060 Uiso 1 1 calc R . .
C11 C 0.6511(4) 0.8397(5) 0.2913(4) 0.054(2) Uani 1 1 d . . .
H11A H 0.6674 0.8978 0.2804 0.065 Uiso 1 1 calc R . .
H11B H 0.6713 0.8273 0.3344 0.065 Uiso 1 1 calc R . .
C12 C 0.5605(4) 0.7962(5) 0.1797(4) 0.049(2) Uani 1 1 d . . .
H12A H 0.5414 0.8125 0.1370 0.059 Uiso 1 1 calc R . .
H12B H 0.5421 0.7380 0.1876 0.059 Uiso 1 1 calc R . .
C13 C 0.5676(4) 0.8386(5) 0.2873(4) 0.051(2) Uani 1 1 d . . .
H13A H 0.5517 0.7812 0.3001 0.061 Uiso 1 1 calc R . .
H13B H 0.5519 0.8813 0.3169 0.061 Uiso 1 1 calc R . .
C14 C 0.5407(4) 0.9516(5) 0.2071(4) 0.059(2) Uani 1 1 d . . .
H14A H 0.5913 0.9620 0.1993 0.070 Uiso 1 1 calc R . .
H14B H 0.5299 0.9888 0.2419 0.070 Uiso 1 1 calc R . .
C15 C 0.4892(5) 0.9750(6) 0.1480(5) 0.072(3) Uani 1 1 d . . .
H15A H 0.4877 1.0380 0.1417 0.087 Uiso 1 1 calc R . .
H15B H 0.5058 0.9475 0.1110 0.087 Uiso 1 1 calc R . .
C16 C 0.3591(5) 0.9726(5) 0.1272(4) 0.059(2) Uani 1 1 d . . .
H16 H 0.3664 1.0165 0.0982 0.071 Uiso 1 1 calc R . .
C17 C 0.2847(5) 0.9460(6) 0.1317(4) 0.066(2) Uani 1 1 d . . .
C18 C 0.2275(6) 0.9998(7) 0.0982(5) 0.098(4) Uani 1 1 d . . .
H18 H 0.2400 1.0493 0.0761 0.117 Uiso 1 1 calc R . .
C19 C 0.1551(6) 0.9770(9) 0.0992(6) 0.110(4) Uani 1 1 d . . .
H19 H 0.1188 1.0107 0.0769 0.132 Uiso 1 1 calc R . .
C20 C 0.1351(5) 0.9054(8) 0.1326(5) 0.087(3) Uani 1 1 d . . .
H20 H 0.0857 0.8908 0.1327 0.104 Uiso 1 1 calc R . .
C21 C 0.1887(4) 0.8555(6) 0.1660(4) 0.064(2) Uani 1 1 d . . .
H21 H 0.1746 0.8083 0.1896 0.076 Uiso 1 1 calc R . .
C22 C 0.2648(5) 0.8735(6) 0.1655(4) 0.060(2) Uani 1 1 d . . .
C23 C 0.2647(5) 0.7892(6) 0.3813(4) 0.060(2) Uani 1 1 d . . .
C24 C 0.2798(6) 0.8418(6) 0.4341(5) 0.079(3) Uani 1 1 d . . .
H24 H 0.3242 0.8720 0.4403 0.095 Uiso 1 1 calc R . .
C25 C 0.2300(6) 0.8495(6) 0.4772(5) 0.074(3) Uani 1 1 d . . .
H25 H 0.2424 0.8834 0.5131 0.088 Uiso 1 1 calc R . .
C26 C 0.1623(6) 0.8093(7) 0.4698(5) 0.072(3) Uani 1 1 d . . .
H26 H 0.1288 0.8167 0.4993 0.086 Uiso 1 1 calc R . .
C27 C 0.1462(5) 0.7586(6) 0.4178(5) 0.066(3) Uani 1 1 d . . .
H27 H 0.1008 0.7305 0.4123 0.079 Uiso 1 1 calc R . .
C28 C 0.1953(4) 0.7465(6) 0.3719(4) 0.056(2) Uani 1 1 d . . .
C29 C 0.1744(4) 0.6886(5) 0.3223(5) 0.055(2) Uani 1 1 d . . .
H29 H 0.1276 0.6645 0.3212 0.066 Uiso 1 1 calc R . .
C30 C 0.1831(4) 0.5989(6) 0.2313(4) 0.065(3) Uani 1 1 d . . .
H30A H 0.1312 0.6102 0.2195 0.078 Uiso 1 1 calc R . .
H30B H 0.1880 0.5408 0.2499 0.078 Uiso 1 1 calc R . .
C31 C 0.2249(4) 0.6033(6) 0.1727(4) 0.063(2) Uani 1 1 d . . .
H31A H 0.2137 0.5518 0.1467 0.076 Uiso 1 1 calc R . .
H31B H 0.2095 0.6548 0.1480 0.076 Uiso 1 1 calc R . .
C32 C 0.3400(4) 0.6220(6) 0.1342(4) 0.059(2) Uani 1 1 d . . .
H32A H 0.3264 0.6796 0.1174 0.070 Uiso 1 1 calc R . .
H32B H 0.3219 0.5787 0.1029 0.070 Uiso 1 1 calc R . .
C33 C 0.3299(4) 0.5218(5) 0.2209(5) 0.062(2) Uani 1 1 d . . .
H33A H 0.3116 0.4741 0.1933 0.074 Uiso 1 1 calc R . .
H33B H 0.3104 0.5145 0.2611 0.074 Uiso 1 1 calc R . .
C34 C 0.4226(4) 0.6157(5) 0.1456(4) 0.056(2) Uani 1 1 d . . .
H34A H 0.4428 0.6240 0.1057 0.067 Uiso 1 1 calc R . .
H34B H 0.4406 0.6633 0.1734 0.067 Uiso 1 1 calc R . .
C35 C 0.4136(4) 0.5191(5) 0.2305(4) 0.057(2) Uani 1 1 d . . .
H35A H 0.4304 0.5645 0.2606 0.068 Uiso 1 1 calc R . .
H35B H 0.4285 0.4631 0.2495 0.068 Uiso 1 1 calc R . .
C36 C 0.4389(5) 0.4544(6) 0.1332(5) 0.076(3) Uani 1 1 d . . .
H36A H 0.3882 0.4538 0.1143 0.091 Uiso 1 1 calc R . .
H36B H 0.4475 0.4013 0.1581 0.091 Uiso 1 1 calc R . .
C37 C 0.4887(5) 0.4559(8) 0.0829(6) 0.107(4) Uani 1 1 d . . .
H37A H 0.4906 0.3984 0.0637 0.128 Uiso 1 1 calc R . .
H37B H 0.4710 0.4977 0.0504 0.128 Uiso 1 1 calc R . .
C38 C 0.6182(5) 0.4550(5) 0.0826(4) 0.061(2) Uani 1 1 d . . .
H38 H 0.6090 0.4175 0.0483 0.074 Uiso 1 1 calc R . .
C39 C 0.6932(4) 0.4807(5) 0.1010(4) 0.053(2) Uani 1 1 d . . .
C40 C 0.7461(5) 0.4457(6) 0.0642(4) 0.063(2) Uani 1 1 d . . .
H40 H 0.7318 0.4049 0.0328 0.076 Uiso 1 1 calc R . .
C41 C 0.8182(5) 0.4712(7) 0.0744(5) 0.079(3) Uani 1 1 d . . .
H41 H 0.8530 0.4493 0.0496 0.095 Uiso 1 1 calc R . .
C42 C 0.8380(5) 0.5301(7) 0.1220(5) 0.074(3) Uani 1 1 d . . .
H42 H 0.8872 0.5468 0.1291 0.088 Uiso 1 1 calc R . .
C43 C 0.7896(4) 0.5656(5) 0.1596(5) 0.063(2) Uani 1 1 d . . .
H43 H 0.8055 0.6056 0.1911 0.076 Uiso 1 1 calc R . .
C44 C 0.7143(4) 0.5402(5) 0.1496(4) 0.0448(19) Uani 1 1 d . . .
O17 O 0.4624(13) 1.0248(19) 0.417(2) 0.30(2) Uani 0.50 1 d P . .
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 N4 1.923(6) . ?
Cu1 O6 1.924(5) . ?
Cu1 O2 1.937(5) . ?
Cu1 N3 2.083(6) . ?
Cu2 O1 1.938(5) . ?
Cu2 O5 1.945(4) . ?
Cu2 N1 1.949(6) . ?
Cu2 N2 2.159(6) . ?
Cu2 O4 2.333(5) . ?
Cu3 N8 1.890(7) . ?
Cu3 O5 1.923(5) . ?
Cu3 O4 1.951(5) . ?
Cu3 N7 2.086(6) . ?
Cu3 O15 2.296(7) . ?
Cu4 O3 1.921(6) . ?
Cu4 O6 1.940(5) . ?
Cu4 N5 1.956(6) . ?
Cu4 N6 2.177(6) . ?
Cu4 O2 2.251(5) . ?
Cl1 O7 1.339(17) . ?
Cl1 O10 1.340(9) . ?
Cl1 O8 1.385(7) . ?
Cl1 O9B 1.411(17) . ?
Cl1 O9A 1.48(2) . ?
O9A O9B 1.23(2) . ?
Cl2 O12B 1.28(3) . ?
Cl2 O12A 1.328(16) . ?
Cl2 O13A 1.35(3) . ?
Cl2 O14B 1.37(3) . ?
Cl2 O13B 1.41(2) . ?
Cl2 O11 1.439(7) . ?
Cl2 O14A 1.47(2) . ?
O12A O12B 1.08(6) . ?
O12A O14A 1.39(4) . ?
O12B O13B 1.43(8) . ?
O13A O14B 0.95(6) . ?
O13A O13B 1.60(5) . ?
O14A O14B 1.32(5) . ?
O1 C1 1.313(9) . ?
O2 C22 1.327(9) . ?
O3 C23 1.341(9) . ?
O4 C44 1.319(8) . ?
O5 H5W 0.941(5) . ?
O6 H6W 0.956(5) . ?
O15 H1A 0.958(5) . ?
O15 H1B 0.960(5) . ?
O16 H23A 0.959(5) . ?
O16 H23B 0.960(5) . ?
N1 C7 1.295(9) . ?
N1 C8 1.459(9) . ?
N2 C9 1.483(8) . ?
N2 C10 1.484(9) . ?
N2 C11 1.497(9) . ?
N3 C13 1.464(9) . ?
N3 C12 1.477(9) . ?
N3 C14 1.482(9) . ?
N4 C16 1.271(9) . ?
N4 C15 1.474(9) . ?
N5 C29 1.303(10) . ?
N5 C30 1.469(10) . ?
N6 C32 1.465(10) . ?
N6 C31 1.479(9) . ?
N6 C33 1.494(9) . ?
N7 C35 1.455(10) . ?
N7 C36 1.456(9) . ?
N7 C34 1.500(9) . ?
N8 C38 1.317(10) . ?
N8 C37 1.459(11) . ?
C1 C6 1.402(10) . ?
C1 C2 1.402(11) . ?
C2 C3 1.388(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.434(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.433(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.493(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.524(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C13 1.519(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.529(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.431(11) . ?
C16 H16 0.9300 . ?
C17 C22 1.388(11) . ?
C17 C18 1.454(12) . ?
C18 C19 1.371(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(12) . ?
C20 H20 0.9300 . ?
C21 C22 1.417(11) . ?
C21 H21 0.9300 . ?
C23 C24 1.384(12) . ?
C23 C28 1.420(11) . ?
C24 C25 1.366(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.356(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.408(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.397(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.533(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C34 1.507(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C35 1.521(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.478(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.438(11) . ?
C38 H38 0.9300 . ?
C39 C44 1.399(11) . ?
C39 C40 1.414(11) . ?
C40 C41 1.369(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.373(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.367(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.422(10) . ?
C43 H43 0.9300 . ?
