#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000112.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_4000112
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm011235s
_journal_year                    2002
_chemical_formula_sum            'C39 H46 Cl2 Cu N6 O2'
_chemical_formula_weight         765.26
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.593(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.1905(9)
_cell_length_b                   16.2420(9)
_cell_length_c                   26.8593(18)
_cell_measurement_reflns_used    4206
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      1.5
_cell_volume                     7496.4(8)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37335
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_obs          0.0788
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1567P)²+2.4053P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2415
_refine_ls_wR_factor_obs         0.2028
_reflns_number_observed          3980
_reflns_number_total             6615
_reflns_observed_criterion       >2sigma(I)
_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      I2/a
_cod_database_code               4000112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 -0.2500 -0.57015(5) 0.0000 0.0345(3) Uani 1 2 d S . .
Cl1 Cl -0.14644(8) -0.56729(9) -0.07870(5) 0.0433(4) Uani 1 1 d . . .
Cu2 Cu 0.2500 0.06922(5) 0.0000 0.0332(3) Uani 1 2 d S . .
Cl2 Cl 0.36006(8) 0.06663(9) 0.07857(5) 0.0431(4) Uani 1 1 d . . .
O1W O -0.1424(4) -0.1562(4) 0.1896(2) 0.108(2) Uani 1 1 d . . .
O2W O 0.1544(4) -0.3463(4) 0.1923(3) 0.124(2) Uani 1 1 d . . .
N1 N -0.1839(2) -0.4822(2) 0.03623(15) 0.0311(10) Uani 1 1 d . . .
C11 C -0.2157(3) -0.4220(3) 0.0626(2) 0.0392(14) Uani 1 1 d . . .
H11 H -0.2697 -0.4180 0.0625 0.047 Uiso 1 1 calc R . .
C12 C -0.1727(3) -0.3653(3) 0.0899(2) 0.0387(14) Uani 1 1 d . . .
H12 H -0.1977 -0.3248 0.1080 0.046 Uiso 1 1 calc R . .
C13 C -0.0923(3) -0.3689(3) 0.09043(18) 0.0320(12) Uani 1 1 d . . .
C14 C -0.0596(3) -0.4311(3) 0.0627(2) 0.0344(13) Uani 1 1 d . . .
H14 H -0.0058 -0.4362 0.0619 0.041 Uiso 1 1 calc R . .
C15 C -0.1065(3) -0.4854(3) 0.0363(2) 0.0337(13) Uani 1 1 d . . .
H15 H -0.0830 -0.5262 0.0177 0.040 Uiso 1 1 calc R . .
C1A C -0.0427(4) -0.3092(3) 0.1203(2) 0.0410(14) Uani 1 1 d . . .
H1A1 H -0.0066 -0.3402 0.1414 0.049 Uiso 1 1 calc R . .
H1A2 H -0.0759 -0.2777 0.1417 0.049 Uiso 1 1 calc R . .
C2A C 0.0030(3) -0.2504(3) 0.08892(19) 0.0327(12) Uani 1 1 d . . .
H2A1 H -0.0328 -0.2189 0.0679 0.039 Uiso 1 1 calc R . .
H2A2 H 0.0365 -0.2816 0.0674 0.039 Uiso 1 1 calc R . .
C3A C 0.0522(3) -0.1918(3) 0.12038(19) 0.0398(14) Uani 1 1 d . . .
H3A1 H 0.0183 -0.1608 0.1417 0.048 Uiso 1 1 calc R . .
H3A2 H 0.0872 -0.2239 0.1417 0.048 Uiso 1 1 calc R . .
N2 N 0.1867(2) -0.0188(3) 0.03595(16) 0.0324(10) Uani 1 1 d . . .
C21 C 0.1092(3) -0.0151(3) 0.03655(19) 0.0322(12) Uani 1 1 d . . .
H21 H 0.0840 0.0265 0.0186 0.039 Uiso 1 1 calc R . .
C22 C 0.0648(3) -0.0697(3) 0.0624(2) 0.0360(13) Uani 1 1 d . . .
H22 H 0.0108 -0.0653 0.0610 0.043 Uiso 1 1 calc R . .
C23 C 0.1000(3) -0.1318(3) 0.09075(18) 0.0321(12) Uani 1 1 d . . .
C24 C 0.1804(3) -0.1355(3) 0.0896(2) 0.0390(14) Uani 1 1 d . . .
H24 H 0.2072 -0.1763 0.1074 0.047 Uiso 1 1 calc R . .
C25 C 0.2209(3) -0.0792(3) 0.0622(2) 0.0411(14) Uani 1 1 d . . .
H25 H 0.2748 -0.0834 0.0620 0.049 Uiso 1 1 calc R . .
N3 N -0.3124(2) -0.6600(3) -0.03693(15) 0.0313(10) Uani 1 1 d . . .
C31 C -0.3148(3) -0.6633(4) -0.0871(2) 0.0417(14) Uani 1 1 d . . .
H31 H -0.2888 -0.6228 -0.1046 0.050 Uiso 1 1 calc R . .
C32 C -0.3529(3) -0.7224(3) -0.1132(2) 0.0441(15) Uani 1 1 d . . .
H32 H -0.3518 -0.7218 -0.1478 0.053 Uiso 1 1 calc R . .
C33 C -0.3940(3) -0.7842(3) -0.0895(2) 0.0360(13) Uani 1 1 d . . .
C34 C -0.3913(3) -0.7800(3) -0.0380(2) 0.0436(14) Uani 1 1 d . . .
H34 H -0.4172 -0.8197 -0.0198 0.052 Uiso 1 1 calc R . .
C35 C -0.3514(3) -0.7188(3) -0.0131(2) 0.0403(14) Uani 1 1 d . . .
H35 H -0.3514 -0.7180 0.0215 0.048 Uiso 1 1 calc R . .
C1B C -0.4379(4) -0.8515(3) -0.1170(2) 0.0462(15) Uani 1 1 d . . .
H1B1 H -0.4298 -0.9028 -0.0991 0.055 Uiso 1 1 calc R . .
H1B2 H -0.4931 -0.8389 -0.1165 0.055 Uiso 1 1 calc R . .
C2B C -0.4155(5) -0.8637(5) -0.1698(3) 0.079(2) Uani 1 1 d . . .
H2B1 H -0.3603 -0.8758 -0.1705 0.095 Uiso 1 1 calc R . .
H2B2 H -0.4245 -0.8128 -0.1880 0.095 Uiso 1 1 calc R . .
C3B C -0.4610(6) -0.9339(5) -0.1965(3) 0.092(3) Uani 1 1 d . . .
H3B1 H -0.4369 -0.9445 -0.2281 0.110 Uiso 1 1 calc R . .
H3B2 H -0.4556 -0.9834 -0.1765 0.110 Uiso 1 1 calc R . .
N4 N -0.7039(5) -0.8895(5) -0.2263(3) 0.084(2) Uani 1 1 d . . .
C41 C -0.6470(8) -0.8451(5) -0.2464(3) 0.087(3) Uani 1 1 d . . .
H41 H -0.6620 -0.8024 -0.2676 0.105 Uiso 1 1 calc R . .
C42 C -0.5695(6) -0.8571(4) -0.2386(3) 0.074(2) Uani 1 1 d . . .
H42 H -0.5333 -0.8248 -0.2547 0.089 Uiso 1 1 calc R . .
C43 C -0.5460(5) -0.9183(4) -0.2062(2) 0.066(2) Uani 1 1 d . . .
C44 C -0.6023(6) -0.9647(4) -0.1854(2) 0.069(2) Uani 1 1 d . . .
H44 H -0.5885 -1.0072 -0.1637 0.083 Uiso 1 1 calc R . .
C45 C -0.6787(7) -0.9496(5) -0.1962(3) 0.082(3) Uani 1 1 d . . .
H45 H -0.7155 -0.9832 -0.1817 0.098 Uiso 1 1 calc R . .
N5 N 0.1910(2) 0.1592(3) 0.03695(15) 0.0312(10) Uani 1 1 d . . .
C51 C 0.1512(3) 0.2187(3) 0.0134(2) 0.0409(14) Uani 1 1 d . . .
H51 H 0.1488 0.2184 -0.0212 0.049 Uiso 1 1 calc R . .
C52 C 0.1135(3) 0.2806(3) 0.0380(2) 0.0423(14) Uani 1 1 d . . .
H52 H 0.0866 0.3208 0.0199 0.051 Uiso 1 1 calc R . .
C53 C 0.1153(3) 0.2835(3) 0.0895(2) 0.0369(13) Uani 1 1 d . . .
C54 C 0.1561(3) 0.2218(3) 0.1135(2) 0.0420(14) Uani 1 1 d . . .
H54 H 0.1590 0.2208 0.1481 0.050 Uiso 1 1 calc R . .
C55 C 0.1926(3) 0.1615(4) 0.08682(19) 0.0402(14) Uani 1 1 d . . .
H55 H 0.2196 0.1205 0.1042 0.048 Uiso 1 1 calc R . .
C1C C 0.0724(4) 0.3512(4) 0.1169(2) 0.0500(16) Uani 1 1 d . . .
H1C1 H 0.0772 0.4023 0.0985 0.060 Uiso 1 1 calc R . .
H1C2 H 0.0176 0.3372 0.1174 0.060 Uiso 1 1 calc R . .
C2C C 0.1017(5) 0.3648(5) 0.1695(3) 0.075(2) Uani 1 1 d . . .
H2C1 H 0.1570 0.3770 0.1692 0.089 Uiso 1 1 calc R . .
H2C2 H 0.0950 0.3146 0.1884 0.089 Uiso 1 1 calc R . .
C3C C 0.0595(6) 0.4356(5) 0.1955(3) 0.088(3) Uani 1 1 d . . .
H3C1 H 0.0863 0.4466 0.2271 0.105 Uiso 1 1 calc R . .
H3C2 H 0.0635 0.4847 0.1752 0.105 Uiso 1 1 calc R . .
N6 N -0.1831(4) 0.3883(5) 0.2246(3) 0.086(2) Uani 1 1 d . . .
C61 C -0.1237(7) 0.3452(4) 0.2453(2) 0.076(3) Uani 1 1 d . . .
H61 H -0.1362 0.3021 0.2664 0.091 Uiso 1 1 calc R . .
C62 C -0.0457(6) 0.3595(4) 0.2377(3) 0.074(2) Uani 1 1 d . . .
H62 H -0.0077 0.3284 0.2544 0.089 Uiso 1 1 calc R . .
C63 C -0.0250(6) 0.4205(4) 0.2052(2) 0.066(2) Uani 1 1 d . . .
C64 C -0.0852(7) 0.4657(4) 0.1845(3) 0.081(3) Uani 1 1 d . . .
H64 H -0.0740 0.5087 0.1630 0.097 Uiso 1 1 calc R . .
C65 C -0.1601(7) 0.4493(5) 0.1945(3) 0.081(3) Uani 1 1 d . . .
H65 H -0.1983 0.4824 0.1796 0.097 Uiso 1 1 calc R . .
