#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:50:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101061.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_4101061
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057122h
_journal_year                    2006
_chemical_formula_sum            'C34 H40 Cl4 Cu2 I2 N8'
_chemical_formula_weight         1083.42
_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                 98.340(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3975(18)
_cell_length_b                   10.861(2)
_cell_length_c                   21.890(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1975.5(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.821
_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               4101061
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 -0.01505(9) 0.73845(7) 0.10369(3) 0.0158(2) Uani 1 1 d . . .
I2 I -0.15301(11) 0.39541(9) 0.08401(4) 0.0277(2) Uani 0.50 1 d P . .
Cl1 Cl -0.14870(19) 0.70126(17) 0.18464(7) 0.0264(4) Uani 1 1 d . . .
Cl2 Cl 0.1276(2) 0.86943(16) 0.05212(8) 0.0275(4) Uani 1 1 d . . .
N4 N 0.3369(6) 0.5155(5) 0.1966(2) 0.0139(11) Uani 1 1 d . . .
C15 C 0.2506(7) 0.2405(6) 0.1458(3) 0.0172(14) Uani 1 1 d . . .
H15A H 0.1977 0.2613 0.1815 0.026 Uiso 1 1 calc R . .
H15B H 0.2182 0.1575 0.1314 0.026 Uiso 1 1 calc R . .
H15C H 0.2187 0.2999 0.1126 0.026 Uiso 1 1 calc R . .
N17 N 0.3902(6) 0.1540(5) 0.0288(2) 0.0205(13) Uani 1 1 d . . .
N1 N 0.1790(6) 0.6506(5) 0.1431(2) 0.0153(11) Uani 1 1 d . . .
C13 C 0.5321(7) 0.1632(5) 0.1356(3) 0.0136(13) Uani 1 1 d . . .
C11 C 0.6993(7) 0.1622(6) 0.1550(3) 0.0173(14) Uani 1 1 d . . .
C9 C 0.7496(8) 0.4183(6) 0.2753(3) 0.0269(17) Uani 1 1 d . . .
H9A H 0.7344 0.5027 0.2597 0.040 Uiso 1 1 calc R . .
H9B H 0.8649 0.3995 0.2834 0.040 Uiso 1 1 calc R . .
H9C H 0.7029 0.4102 0.3136 0.040 Uiso 1 1 calc R . .
C21 C 0.2400(8) 0.1489(6) -0.0010(3) 0.0206(15) Uani 1 1 d . . .
H21 H 0.1595 0.0950 0.0099 0.025 Uiso 1 1 calc R . .
C7 C 0.4987(7) 0.3245(6) 0.2105(3) 0.0141(13) Uani 1 1 d . . .
C6 C 0.3920(7) 0.4141(6) 0.2398(3) 0.0173(14) Uani 1 1 d . . .
H6A H 0.2976 0.3697 0.2510 0.021 Uiso 1 1 calc R . .
H6B H 0.4531 0.4487 0.2780 0.021 Uiso 1 1 calc R . .
C8 C 0.6672(7) 0.3294(6) 0.2276(3) 0.0146(13) Uani 1 1 d . . .
N20 N 0.2162(6) 0.2280(5) -0.0478(2) 0.0211(12) Uani 1 1 d . . .
C14 C 0.4317(7) 0.2446(6) 0.1643(3) 0.0150(13) Uani 1 1 d . . .
C12 C 0.8109(8) 0.0760(6) 0.1284(3) 0.0251(16) Uani 1 1 d . . .
H12A H 0.9204 0.0862 0.1503 0.038 Uiso 1 1 calc R . .
H12B H 0.8095 0.0944 0.0845 0.038 Uiso 1 1 calc R . .
H12C H 0.7756 -0.0091 0.1330 0.038 Uiso 1 1 calc R . .
C5 C 0.1851(7) 0.5573(6) 0.1831(3) 0.0156(13) Uani 1 1 d . . .
H5 H 0.0952 0.5251 0.1997 0.019 Uiso 1 1 calc R . .
C16 C 0.4590(8) 0.0822(6) 0.0833(3) 0.0220(15) Uani 1 1 d . . .
H16A H 0.5426 0.0261 0.0717 0.026 Uiso 1 1 calc R . .
H16B H 0.3734 0.0312 0.0972 0.026 Uiso 1 1 calc R . .
C2 C 0.3340(7) 0.6682(6) 0.1326(3) 0.0181(14) Uani 1 1 d . . .
H2 H 0.3677 0.7296 0.1063 0.022 Uiso 1 1 calc R . .
C10 C 0.7624(7) 0.2469(6) 0.2001(3) 0.0199(14) Uani 1 1 d . . .
H10 H 0.8756 0.2484 0.2126 0.024 Uiso 1 1 calc R . .
C3 C 0.4322(8) 0.5851(6) 0.1652(3) 0.0205(15) Uani 1 1 d . . .
H3 H 0.5451 0.5771 0.1660 0.025 Uiso 1 1 calc R . .
C19 C 0.3590(8) 0.2886(8) -0.0458(3) 0.042(2) Uani 1 1 d . . .
H19 H 0.3800 0.3525 -0.0731 0.051 Uiso 1 1 calc R . .
C18 C 0.4660(9) 0.2444(9) 0.0008(3) 0.041(2) Uani 1 1 d . . .
H18 H 0.5739 0.2711 0.0121 0.049 Uiso 1 1 calc R . .
I(1) I 0.0000 0.5000 0.0000 0.0419(2) Uani 1 2 d S . .
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 N20 1.971(5) 3_565 ?
Cu1 N1 1.975(5) . ?
Cu1 Cl2 2.2643(19) . ?
Cu1 Cl1 2.2671(18) . ?
Cu1 I(1) 3.4582(9) . ?
I2 I(1) 2.6475(11) . ?
N4 C5 1.345(7) . ?
N4 C3 1.357(8) . ?
N4 C6 1.481(7) . ?
C15 C14 1.517(8) . ?
N17 C21 1.335(8) . ?
N17 C18 1.362(9) . ?
N17 C16 1.472(8) . ?
N1 C5 1.336(8) . ?
N1 C2 1.368(8) . ?
C13 C11 1.407(8) . ?
C13 C14 1.428(8) . ?
C13 C16 1.502(8) . ?
C11 C10 1.396(9) . ?
C11 C12 1.502(9) . ?
C9 C8 1.512(8) . ?
C21 N20 1.330(8) . ?
C7 C14 1.389(8) . ?
C7 C8 1.411(8) . ?
C7 C6 1.526(8) . ?
C8 C10 1.395(9) . ?
N20 C19 1.363(9) . ?
N20 Cu1 1.971(5) 3_565 ?
C2 C3 1.355(8) . ?
C19 C18 1.346(10) . ?
I(1) I2 2.6475(11) 3_565 ?
