#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/93/1519330.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_1519330
loop_
_publ_author_name
'Amoroso, Angelo'
'Gelbrich, Thomas'
'Hursthouse, Michael B.'
_publ_section_title
;
 C28H26Cl2CuN4O10
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              832
_journal_year                    2001
_chemical_formula_sum            'C28 H26 Cl2 Cu N4 O10'
_chemical_formula_weight         712.97
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.560(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0240(6)
_cell_length_b                   12.5301(8)
_cell_length_c                   21.1630(14)
_cell_measurement_reflns_used    41721
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2904.1(3)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.811
_diffrn_measured_fraction_theta_max 0.811
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11321
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (R. H. Blessing, 1995, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         4137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+9.3452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                2930
_reflns_number_total             4137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-832.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Amoroso, Angelo and Gelbrich, Thomas and Hursthouse, Michael B. (2001) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/832/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519330
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 0.67588(6) 0.65077(5) 0.34287(3) 0.0294(2) Uani 1 1 d . . .
O10 O 0.7037(3) 0.7163(3) 0.45254(17) 0.0364(10) Uani 1 1 d . . .
O11 O 0.7503(3) 0.5859(3) 0.25649(17) 0.0347(10) Uani 1 1 d . . .
N1 N 0.5845(4) 0.5274(4) 0.3726(2) 0.0304(11) Uani 1 1 d . . .
N2 N 0.8306(4) 0.5629(4) 0.3813(2) 0.0325(12) Uani 1 1 d . . .
N4 N 0.5447(4) 0.6827(3) 0.26898(19) 0.0268(11) Uani 1 1 d . . .
N3 N 0.7546(4) 0.7937(3) 0.3372(2) 0.0295(11) Uani 1 1 d . . .
C1 C 0.6535(5) 0.4497(5) 0.4022(3) 0.0340(14) Uani 1 1 d . . .
C2 C 0.6023(6) 0.3673(5) 0.4336(3) 0.0398(16) Uani 1 1 d . . .
H2 H 0.6526 0.3139 0.4549 0.027(15) Uiso 1 1 calc R . .
C3 C 0.4769(6) 0.3636(5) 0.4335(3) 0.0479(17) Uani 1 1 d . . .
H3 H 0.4398 0.3084 0.4554 0.036(16) Uiso 1 1 calc R . .
C4 C 0.4065(6) 0.4419(5) 0.4009(3) 0.0452(17) Uani 1 1 d . . .
H4 H 0.3199 0.4389 0.3982 0.06(2) Uiso 1 1 calc R . .
C5 C 0.4623(5) 0.5232(5) 0.3729(3) 0.0377(15) Uani 1 1 d . . .
H5 H 0.4136 0.5788 0.3529 0.028(15) Uiso 1 1 calc R . .
C6 C 0.7869(5) 0.4533(5) 0.3961(3) 0.0372(15) Uani 1 1 d . . .
H6A H 0.8049 0.4037 0.3620 0.051(18) Uiso 1 1 calc R . .
H6B H 0.8326 0.4283 0.4364 0.022(13) Uiso 1 1 calc R . .
C7 C 0.8870(5) 0.6162(5) 0.4393(3) 0.0423(16) Uani 1 1 d . . .
H7A H 0.9269 0.6830 0.4277 0.06(2) Uiso 1 1 calc R . .
H7B H 0.9504 0.5693 0.4615 0.039(16) Uiso 1 1 calc R . .
C8 C 0.7931(6) 0.6412(5) 0.4829(3) 0.0453(17) Uani 1 1 d . . .
H8A H 0.7514 0.5747 0.4935 0.07(2) Uiso 1 1 calc R . .
H8B H 0.8333 0.6724 0.5229 0.024(13) Uiso 1 1 calc R . .
C9 C 0.7524(5) 0.8183(5) 0.4500(3) 0.0351(15) Uani 1 1 d . . .
C10 C 0.7790(5) 0.8572(5) 0.3907(2) 0.0306(13) Uani 1 1 d . . .
C11 C 0.8316(5) 0.9599(5) 0.3872(3) 0.0351(15) Uani 1 1 d . . .
C12 C 0.8552(5) 1.0185(5) 0.4437(3) 0.0412(16) Uani 1 1 d . . .
H12 H 0.8928 1.0866 0.4425 0.010(12) Uiso 1 1 calc R . .
C13 C 0.8258(5) 0.9805(5) 0.4999(3) 0.0436(17) Uani 1 1 d . . .
H13 H 0.8408 1.0229 0.5372 0.037(16) Uiso 1 1 calc R . .
C14 C 0.7735(5) 0.8791(5) 0.5034(3) 0.0397(16) Uani 1 1 d . . .
H14 H 0.7528 0.8529 0.5429 0.037(16) Uiso 1 1 calc R . .
C15 C 0.8557(5) 0.9954(5) 0.3272(3) 0.0422(16) Uani 1 1 d . . .
H15 H 0.8910 1.0637 0.3229 0.038(16) Uiso 1 1 calc R . .
C16 C 0.8287(5) 0.9324(5) 0.2746(3) 0.0411(16) Uani 1 1 d . . .
H16 H 0.8437 0.9568 0.2337 0.018(13) Uiso 1 1 calc R . .
C17 C 0.7794(5) 0.8330(5) 0.2822(3) 0.0357(15) Uani 1 1 d . . .
H17 H 0.7621 0.7897 0.2454 0.035(16) Uiso 1 1 calc R . .
C18 C 0.9168(5) 0.5581(5) 0.3317(3) 0.0391(15) Uani 1 1 d . . .
H18A H 0.9850 0.5095 0.3463 0.043(17) Uiso 1 1 calc R . .
H18B H 0.9515 0.6300 0.3265 0.041(17) Uiso 1 1 calc R . .
C19 C 0.8563(5) 0.5200(5) 0.2681(3) 0.0367(15) Uani 1 1 d . . .
H19A H 0.9110 0.5298 0.2345 0.033(15) Uiso 1 1 calc R . .
H19B H 0.8336 0.4438 0.2699 0.032(15) Uiso 1 1 calc R . .
C20 C 0.6608(5) 0.5674(4) 0.2074(3) 0.0290(13) Uani 1 1 d . . .
C21 C 0.5524(5) 0.6258(4) 0.2143(3) 0.0271(13) Uani 1 1 d . . .
C22 C 0.4563(5) 0.6225(5) 0.1643(3) 0.0333(14) Uani 1 1 d . . .
C23 C 0.4689(6) 0.5581(5) 0.1110(3) 0.0444(17) Uani 1 1 d . . .
H23 H 0.4047 0.5555 0.0770 0.050(18) Uiso 1 1 calc R . .
C24 C 0.5719(6) 0.4996(5) 0.1075(3) 0.0429(17) Uani 1 1 d . . .
H24 H 0.5779 0.4553 0.0716 0.055(19) Uiso 1 1 calc R . .
C25 C 0.6697(5) 0.5037(4) 0.1565(3) 0.0336(14) Uani 1 1 d . . .
H25 H 0.7410 0.4622 0.1538 0.015(12) Uiso 1 1 calc R . .
C26 C 0.3511(6) 0.6841(5) 0.1728(3) 0.0392(16) Uani 1 1 d . . .
H26 H 0.2842 0.6858 0.1402 0.052(19) Uiso 1 1 calc R . .
C27 C 0.3454(6) 0.7400(5) 0.2265(3) 0.0414(16) Uani 1 1 d . . .
H27 H 0.2748 0.7809 0.2319 0.039(17) Uiso 1 1 calc R . .
C28 C 0.4447(5) 0.7379(4) 0.2748(3) 0.0337(14) Uani 1 1 d . . .
H28 H 0.4394 0.7774 0.3127 0.033(15) Uiso 1 1 calc R . .
Cl1 Cl 1.04126(13) 0.25906(12) 0.35349(7) 0.0365(4) Uani 1 1 d . . .
O1 O 0.9644(4) 0.2732(4) 0.2955(2) 0.0665(15) Uani 1 1 d . . .
O2 O 0.9732(4) 0.2570(4) 0.4062(2) 0.0683(15) Uani 1 1 d . . .
O3 O 1.1242(5) 0.3450(4) 0.3613(2) 0.0770(17) Uani 1 1 d . . .
O4 O 1.1040(4) 0.1613(4) 0.3513(2) 0.0671(15) Uani 1 1 d . . .
Cl2 Cl 0.20649(15) 0.71755(15) 0.40501(9) 0.0542(5) Uani 1 1 d . . .
O5 O 0.3260(4) 0.7603(4) 0.4213(3) 0.0799(17) Uani 1 1 d . . .
O6 O 0.1163(5) 0.7940(4) 0.3916(3) 0.110(2) Uani 1 1 d . . .
O7 O 0.1792(5) 0.6382(6) 0.4472(3) 0.116(3) Uani 1 1 d . . .
O8 O 0.2091(5) 0.6588(6) 0.3450(3) 0.115(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 N3 162.79(18) . .
N1 Cu1 N4 93.12(18) . .
N3 Cu1 N4 93.03(17) . .
N1 Cu1 N2 83.63(18) . .
N3 Cu1 N2 98.80(18) . .
N4 Cu1 N2 149.93(18) . .
N1 Cu1 O11 102.85(16) . .
N3 Cu1 O11 94.26(16) . .
N4 Cu1 O11 74.93(15) . .
N2 Cu1 O11 76.69(16) . .
C9 O10 C8 111.5(4) . .
C20 O11 C19 122.6(4) . .
C20 O11 Cu1 112.4(3) . .
C19 O11 Cu1 116.0(3) . .
C1 N1 C5 118.7(5) . .
C1 N1 Cu1 115.5(4) . .
C5 N1 Cu1 125.1(4) . .
C7 N2 C18 111.2(4) . .
C7 N2 C6 110.8(4) . .
C18 N2 C6 110.8(5) . .
C7 N2 Cu1 109.2(3) . .
C18 N2 Cu1 107.5(3) . .
C6 N2 Cu1 107.1(3) . .
C28 N4 C21 119.0(5) . .
C28 N4 Cu1 123.8(4) . .
C21 N4 Cu1 115.9(3) . .
C17 N3 C10 117.8(5) . .
C17 N3 Cu1 121.4(4) . .
C10 N3 Cu1 120.7(4) . .
N1 C1 C2 121.6(5) . .
N1 C1 C6 116.6(5) . .
C2 C1 C6 121.6(5) . .
C1 C2 C3 119.2(6) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C2 C3 C4 118.7(6) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 119.4(6) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 122.3(6) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C1 C6 N2 112.9(5) . .
C1 C6 H6A 109.0 . .
N2 C6 H6A 109.0 . .
C1 C6 H6B 109.0 . .
N2 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
N2 C7 C8 110.7(5) . .
N2 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
N2 C7 H7B 109.5 . .
C8 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
O10 C8 C7 110.2(5) . .
O10 C8 H8A 109.6 . .
C7 C8 H8A 109.6 . .
O10 C8 H8B 109.6 . .
C7 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
C14 C9 O10 120.9(5) . .
C14 C9 C10 120.9(6) . .
O10 C9 C10 118.2(5) . .
N3 C10 C9 119.3(5) . .
N3 C10 C11 121.4(5) . .
C9 C10 C11 119.2(5) . .
C15 C11 C12 124.9(6) . .
C15 C11 C10 117.2(5) . .
C12 C11 C10 117.9(5) . .
C13 C12 C11 121.7(6) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 120.4(6) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C9 C14 C13 119.8(6) . .
C9 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C16 C15 C11 120.6(6) . .
C16 C15 H15 119.7 . .
C11 C15 H15 119.7 . .
C15 C16 C17 118.7(6) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
N3 C17 C16 124.3(5) . .
N3 C17 H17 117.8 . .
C16 C17 H17 117.8 . .
N2 C18 C19 112.8(4) . .
N2 C18 H18A 109.0 . .
C19 C18 H18A 109.0 . .
N2 C18 H18B 109.0 . .
C19 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
O11 C19 C18 103.9(5) . .
O11 C19 H19A 111.0 . .
C18 C19 H19A 111.0 . .
O11 C19 H19B 111.0 . .
C18 C19 H19B 111.0 . .
H19A C19 H19B 109.0 . .
C25 C20 O11 126.3(5) . .
C25 C20 C21 121.5(5) . .
O11 C20 C21 112.1(5) . .
N4 C21 C22 122.4(5) . .
N4 C21 C20 119.2(5) . .
C22 C21 C20 118.4(5) . .
C23 C22 C21 119.0(6) . .
C23 C22 C26 124.7(6) . .
C21 C22 C26 116.3(5) . .
C24 C23 C22 120.7(6) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C23 C24 C25 120.9(6) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C20 C25 C24 119.2(6) . .
C20 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C27 C26 C22 120.5(6) . .
C27 C26 H26 119.8 . .
C22 C26 H26 119.8 . .
C26 C27 C28 119.8(6) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
N4 C28 C27 122.0(6) . .
N4 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
O4 Cl1 O3 110.7(3) . .
O4 Cl1 O2 108.4(3) . .
O3 Cl1 O2 108.5(3) . .
O4 Cl1 O1 109.1(3) . .
O3 Cl1 O1 108.7(3) . .
O2 Cl1 O1 111.5(3) . .
O6 Cl2 O7 114.9(4) . .
O6 Cl2 O5 114.3(4) . .
O7 Cl2 O5 112.0(3) . .
O6 Cl2 O8 104.7(4) . .
O7 Cl2 O8 102.9(5) . .
O5 Cl2 O8 106.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.986(4) .
Cu1 N3 2.000(4) .
Cu1 N4 2.044(4) .
Cu1 N2 2.113(4) .
Cu1 O11 2.241(4) .
O10 C9 1.389(7) .
O10 C8 1.457(7) .
O11 C20 1.368(6) .
O11 C19 1.428(6) .
N1 C1 1.346(7) .
N1 C5 1.348(7) .
N2 C7 1.472(7) .
N2 C18 1.495(7) .
N2 C6 1.500(7) .
N4 C28 1.319(6) .
N4 C21 1.369(7) .
N3 C17 1.322(7) .
N3 C10 1.383(7) .
C1 C2 1.382(8) .
C1 C6 1.492(8) .
C2 C3 1.383(8) .
C2 H2 0.9500 .
C3 C4 1.385(8) .
C3 H3 0.9500 .
C4 C5 1.361(8) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.496(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.359(8) .
C9 C10 1.409(7) .
C10 C11 1.417(8) .
C11 C15 1.399(8) .
C11 C12 1.402(8) .
C12 C13 1.355(8) .
C12 H12 0.9500 .
C13 C14 1.401(8) .
C13 H13 0.9500 .
C14 H14 0.9500 .
C15 C16 1.368(8) .
C15 H15 0.9500 .
C16 C17 1.375(8) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.510(8) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C25 1.354(7) .
C20 C21 1.423(7) .
C21 C22 1.410(7) .
C22 C23 1.408(8) .
C22 C26 1.422(8) .
C23 C24 1.361(8) .
C23 H23 0.9500 .
C24 C25 1.409(8) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.342(8) .
C26 H26 0.9500 .
C27 C28 1.410(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
Cl1 O4 1.410(4) .
Cl1 O3 1.410(4) .
Cl1 O2 1.415(4) .
Cl1 O1 1.421(4) .
Cl2 O6 1.387(5) .
Cl2 O7 1.392(5) .
Cl2 O5 1.427(5) .
Cl2 O8 1.470(6) .
