#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/63/2216375.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2216375
loop_
_publ_author_name
'Räisänen, Minna T.'
'Klinga, Martti'
'Leskelä, Markku'
'Repo, Timo'
_publ_section_title
;(Methyl
 (S)-3-(imidazol-4-yl)-2-{6-[(S)-2-(imidazol-4-yl)-1-(methoxycarbonyl)ethylaminocarbonyl]pyridine-2-carbonylamino}propionato)copper(II)
 methanol sesquisolvate
;
_journal_coeditor_code           CS2055
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3021
_journal_page_last               m3021
_journal_paper_doi               10.1107/S1600536807056863
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C21 H21 N7 O6)], 1.5C H4 O'
_chemical_formula_moiety         'C21 H21 Cu N7 O6, 1.5(C H4 O)'
_chemical_formula_sum            'C22.5 H25 Cu N7 O7.5'
_chemical_formula_weight         577.04
_chemical_name_systematic
;
(Methyl (S)-3-(imidazol-4-yl)-\
2-{6-[(S)-2-(imidazol-4-yl)-1-(methoxycarbonyl)ethylaminocarbonyl]pyridine-\
2-carbonylamino}propionato)copper(II) methanol sesquisolvate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7010(10)
_cell_length_b                   13.7710(10)
_cell_length_c                   13.590(2)
_cell_measurement_reflns_used    23034
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.31
_cell_volume                     2564.1(5)
_computing_cell_refinement       'DirAx (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg et al.,  2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SIR2002 (Burla et al.,  2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω and φ scans'
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23034
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.501
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.012(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5867
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0448
_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)+(0.0514P)²+0.3474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                4185
_reflns_number_total             5867
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cs2055.cif
_cod_data_source_block           I
_cod_database_code               2216375
_cod_database_fobs_code          2216375
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 -0.5000 -0.5000 0.48333(4) 0.02001(14) Uani d S 1 . .
O O1 -0.3638(2) -0.28347(19) 0.32677(19) 0.0349(7) Uani d . 1 . .
N N1 -0.5000 -0.5000 0.3408(2) 0.0191(8) Uani d S 1 . .
C C1 -0.4520(2) -0.4300(2) 0.2937(3) 0.0214(8) Uani d . 1 . .
N N2 -0.4164(2) -0.38220(19) 0.4561(2) 0.0223(7) Uani d . 1 . .
Cu Cu2 -0.5000 0.0000 1.00029(3) 0.01894(14) Uani d S 1 . .
C C2 -0.4508(3) -0.4272(3) 0.1921(3) 0.0291(9) Uani d . 1 . .
H H2 -0.4174 -0.3771 0.1579 0.035 Uiso calc R 1 . .
O O2 -0.2196(2) -0.3824(2) 0.5169(2) 0.0485(8) Uani d . 1 . .
N N3 -0.6990(2) -0.3186(2) 0.6318(2) 0.0303(8) Uani d . 1 . .
H H3 -0.7571 -0.2948 0.6451 0.036 Uiso calc R 1 . .
O O3 -0.2429(2) -0.2419(2) 0.5985(2) 0.0480(9) Uani d D 1 . .
C C3 -0.5000 -0.5000 0.1414(3) 0.0376(13) Uani d S 1 . .
H H3A -0.5000 -0.5000 0.0715 0.045 Uiso calc SR 1 . .
N N4 -0.5842(2) -0.4186(2) 0.5793(2) 0.0236(7) Uani d . 1 . .
C C4 -0.4052(3) -0.3578(2) 0.3633(3) 0.0234(8) Uani d . 1 . .
O O4 -0.26885(19) -0.11115(17) 0.84523(18) 0.0309(6) Uani d . 1 . .
N N5 -0.5000 0.0000 0.8564(2) 0.0216(8) Uani d S 1 . .
O O5 -0.35581(18) -0.26385(17) 1.03435(18) 0.0287(6) Uani d . 1 . .
C C5 -0.3818(3) -0.3123(3) 0.5292(3) 0.0298(9) Uani d . 1 . .
H H5 -0.3986 -0.2453 0.5066 0.036 Uiso calc R 1 . .
O O6 -0.21054(19) -0.23048(17) 1.10423(18) 0.0281(6) Uani d . 1 . .
C C6 -0.2722(3) -0.3190(3) 0.5447(3) 0.0367(10) Uani d . 1 . .
N N6 -0.3735(2) -0.07025(18) 0.9725(2) 0.0190(6) Uani d . 1 . .
N N7 -0.3301(2) 0.2171(2) 1.1365(2) 0.0247(7) Uani d . 1 . .
H H7 -0.3101 0.2773 1.1444 0.030 Uiso calc R 1 . .
C C7 -0.1386(3) -0.2378(4) 0.6201(3) 0.0720(18) Uani d D 1 . .
H H7A -0.1198 -0.2951 0.6584 0.108 Uiso calc R 1 . .
H H7B -0.1243 -0.1789 0.6580 0.108 Uiso calc R 1 . .
H H7C -0.1018 -0.2365 0.5583 0.108 Uiso calc R 1 . .
N N8 -0.4247(2) 0.09291(19) 1.0957(2) 0.0197(6) Uani d . 1 . .
C C8 -0.4313(3) -0.3311(3) 0.6305(3) 0.0287(10) Uani d . 1 . .
H H8A -0.4052 -0.3920 0.6588 0.034 Uiso calc R 1 . .
H H8B -0.4146 -0.2774 0.6759 0.034 Uiso calc R 1 . .
C C9 -0.5404(3) -0.3388(3) 0.6225(3) 0.0245(9) Uani d . 1 . .
C C10 -0.6110(3) -0.2770(3) 0.6542(3) 0.0321(9) Uani d . 1 . .
H H10 -0.6012 -0.2163 0.6859 0.038 Uiso calc R 1 . .
C C100 -0.0049(4) 0.1275(3) 0.1186(3) 0.0557(11) Uani d . 1 . .
H H10A 0.0377 0.1242 0.0608 0.084 Uiso calc R 1 . .
H H10B -0.0637 0.0886 0.1069 0.084 Uiso calc R 1 . .
H H10C 0.0298 0.1021 0.1762 0.084 Uiso calc R 1 . .
C C11 -0.6796(3) -0.4027(3) 0.5859(3) 0.0272(9) Uani d . 1 . .
H H11 -0.7281 -0.4455 0.5611 0.033 Uiso calc R 1 . .
O O11 -0.0318(3) 0.2254(2) 0.1361(2) 0.0625(10) Uani d . 1 . .
H H11A -0.0627 0.2468 0.0873 0.094 Uiso calc R 1 . .
C C12 -0.4237(3) -0.0397(2) 0.8098(3) 0.0209(8) Uani d . 1 . .
C C13 -0.4217(3) -0.0407(3) 0.7086(3) 0.0345(10) Uani d . 1 . .
H H13 -0.3681 -0.0685 0.6744 0.041 Uiso calc R 1 . .
C C14 -0.5000 0.0000 0.6568(4) 0.0493(17) Uani d S 1 . .
H H14 -0.5000 0.0000 0.5869 0.059 Uiso calc SR 1 . .
C C15 -0.3479(3) -0.0782(2) 0.8793(2) 0.0211(8) Uani d . 1 . .
C C16 -0.2992(3) -0.0964(2) 1.0444(2) 0.0222(8) Uani d . 1 . .
H H16 -0.2344 -0.0723 1.0209 0.027 Uiso calc R 1 . .
C C17 -0.2936(3) -0.2061(3) 1.0588(2) 0.0222(8) Uani d . 1 . .
C C18 -0.1962(3) -0.3332(2) 1.1250(3) 0.0314(9) Uani d . 1 . .
H H18A -0.1270 -0.3454 1.1384 0.047 Uiso calc R 1 . .
H H18B -0.2168 -0.3717 1.0680 0.047 Uiso calc R 1 . .
H H18C -0.2351 -0.3516 1.1826 0.047 Uiso calc R 1 . .
C C19 -0.3216(3) -0.0500(2) 1.1451(3) 0.0251(9) Uani d . 1 . .
H H19A -0.3804 -0.0811 1.1734 0.030 Uiso calc R 1 . .
H H19B -0.2663 -0.0624 1.1903 0.030 Uiso calc R 1 . .
C C20 -0.3383(3) 0.0574(2) 1.1379(3) 0.0221(8) Uani d . 1 . .
C C21 -0.2801(3) 0.1340(3) 1.1632(2) 0.0264(8) Uani d . 1 . .
H H21 -0.2175 0.1308 1.1933 0.032 Uiso calc R 1 . .
C C22 -0.4153(3) 0.1889(2) 1.0961(3) 0.0243(8) Uani d . 1 . .
H H22 -0.4629 0.2325 1.0709 0.029 Uiso calc R 1 . .
O O12 -0.5670(9) 0.0368(19) 0.4155(9) 0.261(12) Uani d PD 0.50 A -1
C C201 -0.495(3) -0.022(4) 0.3637(9) 0.127(15) Uani d PD 0.50 A -1
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cu1 N2 . 2_445 79.45(8)
N1 Cu1 N2 . . 79.45(8)
N2 Cu1 N2 2_445 . 158.89(16)
N1 Cu1 N4 . 2_445 129.05(8)
N2 Cu1 N4 2_445 2_445 89.80(11)
N2 Cu1 N4 . 2_445 103.55(11)
N1 Cu1 N4 . . 129.05(8)
N2 Cu1 N4 2_445 . 103.55(11)
N2 Cu1 N4 . . 89.80(11)
N4 Cu1 N4 2_445 . 101.91(15)
C1 N1 C1 . 2_445 122.5(4)
C1 N1 Cu1 . . 118.75(19)
C1 N1 Cu1 2_445 . 118.75(19)
N1 C1 C2 . . 120.4(3)
N1 C1 C4 . . 112.6(3)
C2 C1 C4 . . 127.0(3)
C4 N2 C5 . . 116.5(3)
C4 N2 Cu1 . . 116.6(2)
C5 N2 Cu1 . . 126.0(2)
N5 Cu2 N6 . . 79.23(8)
N5 Cu2 N6 . 2_455 79.23(8)
N6 Cu2 N6 . 2_455 158.45(15)
N5 Cu2 N8 . . 128.27(8)
N6 Cu2 N8 . . 89.18(11)
N6 Cu2 N8 2_455 . 104.23(10)
N5 Cu2 N8 . 2_455 128.27(8)
N6 Cu2 N8 . 2_455 104.23(10)
N6 Cu2 N8 2_455 2_455 89.18(11)
N8 Cu2 N8 . 2_455 103.46(15)
C1 C2 C3 . . 118.0(3)
C1 C2 H2 . . 121.0
C3 C2 H2 . . 121.0
C11 N3 C10 . . 106.9(3)
C11 N3 H3 . . 126.6
C10 N3 H3 . . 126.6
C6 O3 C7 . . 115.5(4)
C2 C3 C2 2_445 . 120.6(4)
C2 C3 H3A 2_445 . 119.7
C2 C3 H3A . . 119.7
C11 N4 C9 . . 105.5(3)
C11 N4 Cu1 . . 132.8(2)
C9 N4 Cu1 . . 117.1(2)
O1 C4 N2 . . 129.3(3)
O1 C4 C1 . . 118.3(3)
N2 C4 C1 . . 112.5(3)
C12 N5 C12 . 2_455 123.6(4)
C12 N5 Cu2 . . 118.2(2)
C12 N5 Cu2 2_455 . 118.2(2)
N2 C5 C6 . . 112.1(3)
N2 C5 C8 . . 110.5(3)
C6 C5 C8 . . 107.3(3)
N2 C5 H5 . . 109.0
C6 C5 H5 . . 109.0
C8 C5 H5 . . 109.0
C17 O6 C18 . . 116.7(3)
O2 C6 O3 . . 124.6(4)
O2 C6 C5 . . 126.6(4)
O3 C6 C5 . . 108.8(4)
C15 N6 C16 . . 116.0(3)
C15 N6 Cu2 . . 116.6(2)
C16 N6 Cu2 . . 126.3(2)
C22 N7 C21 . . 107.4(3)
C22 N7 H7 . . 126.3
C21 N7 H7 . . 126.3
O3 C7 H7A . . 109.5
O3 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
O3 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
C22 N8 C20 . . 105.3(3)
C22 N8 Cu2 . . 131.2(2)
C20 N8 Cu2 . . 117.1(2)
C9 C8 C5 . . 112.4(3)
C9 C8 H8A . . 109.1
C5 C8 H8A . . 109.1
C9 C8 H8B . . 109.1
C5 C8 H8B . . 109.1
H8A C8 H8B . . 107.9
C10 C9 N4 . . 108.8(3)
C10 C9 C8 . . 129.9(4)
N4 C9 C8 . . 121.2(3)
C9 C10 N3 . . 107.2(3)
C9 C10 H10 . . 126.4
N3 C10 H10 . . 126.4
O11 C100 H10A . . 109.5
O11 C100 H10B . . 109.5
H10A C100 H10B . . 109.5
O11 C100 H10C . . 109.5
H10A C100 H10C . . 109.5
H10B C100 H10C . . 109.5
N4 C11 N3 . . 111.6(3)
N4 C11 H11 . . 124.2
N3 C11 H11 . . 124.2
C100 O11 H11A . . 109.5
N5 C12 C13 . . 119.4(3)
N5 C12 C15 . . 112.8(3)
C13 C12 C15 . . 127.8(3)
C12 C13 C14 . . 118.9(4)
C12 C13 H13 . . 120.5
C14 C13 H13 . . 120.5
C13 C14 C13 . 2_455 119.7(5)
C13 C14 H14 . . 120.2
C13 C14 H14 2_455 . 120.2
O4 C15 N6 . . 127.6(3)
O4 C15 C12 . . 119.3(3)
N6 C15 C12 . . 113.0(3)
N6 C16 C17 . . 111.5(3)
N6 C16 C19 . . 110.8(3)
C17 C16 C19 . . 107.9(3)
N6 C16 H16 . . 108.9
C17 C16 H16 . . 108.9
C19 C16 H16 . . 108.9
O5 C17 O6 . . 124.0(3)
O5 C17 C16 . . 125.4(3)
O6 C17 C16 . . 110.6(3)
O6 C18 H18A . . 109.5
O6 C18 H18B . . 109.5
H18A C18 H18B . . 109.5
O6 C18 H18C . . 109.5
H18A C18 H18C . . 109.5
H18B C18 H18C . . 109.5
C20 C19 C16 . . 112.4(4)
C20 C19 H19A . . 109.1
C16 C19 H19A . . 109.1
C20 C19 H19B . . 109.1
C16 C19 H19B . . 109.1
H19A C19 H19B . . 107.9
C21 C20 N8 . . 109.0(3)
C21 C20 C19 . . 130.9(4)
N8 C20 C19 . . 120.0(3)
C20 C21 N7 . . 106.4(3)
C20 C21 H21 . . 126.8
N7 C21 H21 . . 126.8
N8 C22 N7 . . 111.9(3)
N8 C22 H22 . . 124.1
N7 C22 H22 . . 124.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1 . 1.937(3)
Cu1 N2 2_445 2.020(3)
Cu1 N2 . 2.020(3)
Cu1 N4 2_445 2.071(3)
Cu1 N4 . 2.071(3)
O1 C4 . 1.271(4)
N1 C1 . 1.331(4)
N1 C1 2_445 1.331(4)
C1 C2 . 1.381(5)
C1 C4 . 1.514(5)
N2 C4 . 1.315(4)
N2 C5 . 1.461(4)
Cu2 N5 . 1.956(3)
Cu2 N6 . 2.020(3)
Cu2 N6 2_455 2.020(3)
Cu2 N8 . 2.094(3)
Cu2 N8 2_455 2.094(3)
C2 C3 . 1.390(4)
C2 H2 . 0.9500
O2 C6 . 1.194(5)
N3 C11 . 1.342(5)
N3 C10 . 1.369(5)
N3 H3 . 0.8800
O3 C6 . 1.351(5)
O3 C7 . 1.459(5)
C3 C2 2_445 1.390(4)
C3 H3A . 0.9500
N4 C11 . 1.328(4)
N4 C9 . 1.383(4)
O4 C15 . 1.263(4)
N5 C12 . 1.339(4)
N5 C12 2_455 1.339(4)
O5 C17 . 1.213(4)
C5 C6 . 1.520(6)
C5 C8 . 1.556(5)
C5 H5 . 1.0000
O6 C17 . 1.337(4)
O6 C18 . 1.456(4)
N6 C15 . 1.318(4)
N6 C16 . 1.456(4)
N7 C22 . 1.347(4)
N7 C21 . 1.383(5)
N7 H7 . 0.8800
C7 H7A . 0.9800
C7 H7B . 0.9800
C7 H7C . 0.9800
N8 C22 . 1.329(4)
N8 C20 . 1.403(4)
C8 C9 . 1.502(5)
C8 H8A . 0.9900
C8 H8B . 0.9900
C9 C10 . 1.359(5)
C10 H10 . 0.9500
C100 O11 . 1.416(5)
C100 H10A . 0.9800
C100 H10B . 0.9800
C100 H10C . 0.9800
C11 H11 . 0.9500
O11 H11A . 0.8400
C12 C13 . 1.376(5)
C12 C15 . 1.500(5)
C13 C14 . 1.399(5)
C13 H13 . 0.9500
C14 C13 2_455 1.399(5)
C14 H14 . 0.9500
C16 C17 . 1.525(5)
C16 C19 . 1.541(5)
C16 H16 . 1.0000
C18 H18A . 0.9800
C18 H18B . 0.9800
C18 H18C . 0.9800
C19 C20 . 1.499(4)
C19 H19A . 0.9900
C19 H19B . 0.9900
C20 C21 . 1.368(5)
C21 H21 . 0.9500
C22 H22 . 0.9500
O12 C201 . 1.452(10)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3 O1 3_446 0.88 1.86 2.719(4) 166
N7 H7 O4 4_457 0.88 1.88 2.738(4) 163
O11 H11A O5 4_456 0.84 2.00 2.785(4) 155
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N2 Cu1 N1 C1 2_445 . 179.10(19)
N2 Cu1 N1 C1 . . -0.90(19)
N4 Cu1 N1 C1 2_445 . -99.9(2)
N4 Cu1 N1 C1 . . 80.1(2)
N2 Cu1 N1 C1 2_445 2_445 -0.90(19)
N2 Cu1 N1 C1 . 2_445 179.10(19)
N4 Cu1 N1 C1 2_445 2_445 80.1(2)
N4 Cu1 N1 C1 . 2_445 -99.9(2)
C1 N1 C1 C2 2_445 . 0.4(3)
Cu1 N1 C1 C2 . . -179.6(3)
C1 N1 C1 C4 2_445 . 178.7(3)
Cu1 N1 C1 C4 . . -1.3(3)
N1 Cu1 N2 C4 . . 3.3(2)
N2 Cu1 N2 C4 2_445 . 3.3(2)
N4 Cu1 N2 C4 2_445 . 131.2(2)
N4 Cu1 N2 C4 . . -126.6(3)
N1 Cu1 N2 C5 . . 171.8(3)
N2 Cu1 N2 C5 2_445 . 171.8(3)
N4 Cu1 N2 C5 2_445 . -60.3(3)
N4 Cu1 N2 C5 . . 41.9(3)
N1 C1 C2 C3 . . -0.8(5)
C4 C1 C2 C3 . . -178.8(3)
C1 C2 C3 C2 . 2_445 0.4(2)
N1 Cu1 N4 C11 . . 50.6(4)
N2 Cu1 N4 C11 2_445 . -36.7(3)
N2 Cu1 N4 C11 . . 126.8(3)
N4 Cu1 N4 C11 2_445 . -129.4(4)
N1 Cu1 N4 C9 . . -101.4(2)
N2 Cu1 N4 C9 2_445 . 171.3(2)
N2 Cu1 N4 C9 . . -25.2(2)
N4 Cu1 N4 C9 2_445 . 78.6(2)
C5 N2 C4 O1 . . 3.9(5)
Cu1 N2 C4 O1 . . 173.5(3)
C5 N2 C4 C1 . . -174.4(3)
Cu1 N2 C4 C1 . . -4.8(4)
N1 C1 C4 O1 . . -174.6(3)
C2 C1 C4 O1 . . 3.6(5)
N1 C1 C4 N2 . . 3.9(4)
C2 C1 C4 N2 . . -177.9(4)
N6 Cu2 N5 C12 . . -1.58(18)
N6 Cu2 N5 C12 2_455 . 178.42(18)
N8 Cu2 N5 C12 . . 78.72(19)
N8 Cu2 N5 C12 2_455 . -101.28(19)
N6 Cu2 N5 C12 . 2_455 178.42(18)
N6 Cu2 N5 C12 2_455 2_455 -1.58(18)
N8 Cu2 N5 C12 . 2_455 -101.28(19)
N8 Cu2 N5 C12 2_455 2_455 78.72(19)
C4 N2 C5 C6 . . -80.7(4)
Cu1 N2 C5 C6 . . 110.7(3)
C4 N2 C5 C8 . . 159.7(3)
Cu1 N2 C5 C8 . . -8.8(4)
C7 O3 C6 O2 . . 1.6(6)
C7 O3 C6 C5 . . 179.9(3)
N2 C5 C6 O2 . . -12.9(6)
C8 C5 C6 O2 . . 108.6(4)
N2 C5 C6 O3 . . 168.9(3)
C8 C5 C6 O3 . . -69.6(4)
N5 Cu2 N6 C15 . . 3.7(2)
N6 Cu2 N6 C15 2_455 . 3.7(2)
N8 Cu2 N6 C15 . . -125.6(2)
N8 Cu2 N6 C15 2_455 . 130.7(2)
N5 Cu2 N6 C16 . . 171.1(3)
N6 Cu2 N6 C16 2_455 . 171.1(3)
N8 Cu2 N6 C16 . . 41.8(3)
N8 Cu2 N6 C16 2_455 . -61.9(3)
N5 Cu2 N8 C22 . . 46.9(3)
N6 Cu2 N8 C22 . . 122.4(3)
N6 Cu2 N8 C22 2_455 . -40.5(3)
N8 Cu2 N8 C22 2_455 . -133.1(3)
N5 Cu2 N8 C20 . . -100.4(2)
N6 Cu2 N8 C20 . . -24.9(2)
N6 Cu2 N8 C20 2_455 . 172.2(2)
N8 Cu2 N8 C20 2_455 . 79.6(2)
N2 C5 C8 C9 . . -50.4(4)
C6 C5 C8 C9 . . -172.9(3)
C11 N4 C9 C10 . . 0.2(4)
Cu1 N4 C9 C10 . . 159.3(2)
C11 N4 C9 C8 . . 179.0(4)
Cu1 N4 C9 C8 . . -21.8(5)
C5 C8 C9 C10 . . -110.0(5)
C5 C8 C9 N4 . . 71.4(5)
N4 C9 C10 N3 . . 0.6(4)
C8 C9 C10 N3 . . -178.1(4)
C11 N3 C10 C9 . . -1.2(4)
C9 N4 C11 N3 . . -1.0(4)
Cu1 N4 C11 N3 . . -155.4(3)
C10 N3 C11 N4 . . 1.4(4)
C12 N5 C12 C13 2_455 . 0.0(2)
Cu2 N5 C12 C13 . . -180.0(2)
C12 N5 C12 C15 2_455 . 179.5(3)
Cu2 N5 C12 C15 . . -0.5(3)
N5 C12 C13 C14 . . 0.0(5)
C15 C12 C13 C14 . . -179.5(3)
C12 C13 C14 C13 . 2_455 0.0(2)
C16 N6 C15 O4 . . 4.6(5)
Cu2 N6 C15 O4 . . 173.3(3)
C16 N6 C15 C12 . . -173.6(3)
Cu2 N6 C15 C12 . . -4.8(4)
N5 C12 C15 O4 . . -174.9(3)
C13 C12 C15 O4 . . 4.6(5)
N5 C12 C15 N6 . . 3.5(4)
C13 C12 C15 N6 . . -177.1(3)
C15 N6 C16 C17 . . -80.8(4)
Cu2 N6 C16 C17 . . 111.7(3)
C15 N6 C16 C19 . . 159.0(3)
Cu2 N6 C16 C19 . . -8.5(4)
C18 O6 C17 O5 . . -0.2(5)
C18 O6 C17 C16 . . 178.6(3)
N6 C16 C17 O5 . . -17.1(5)
C19 C16 C17 O5 . . 104.7(4)
N6 C16 C17 O6 . . 164.1(3)
C19 C16 C17 O6 . . -74.1(4)
N6 C16 C19 C20 . . -52.2(4)
C17 C16 C19 C20 . . -174.5(3)
C22 N8 C20 C21 . . 0.6(4)
Cu2 N8 C20 C21 . . 155.7(2)
C22 N8 C20 C19 . . -177.2(4)
Cu2 N8 C20 C19 . . -22.2(5)
C16 C19 C20 C21 . . -104.8(5)
C16 C19 C20 N8 . . 72.5(5)
N8 C20 C21 N7 . . -0.2(4)
C19 C20 C21 N7 . . 177.3(4)
C22 N7 C21 C20 . . -0.3(4)
C20 N8 C22 N7 . . -0.8(4)
Cu2 N8 C22 N7 . . -150.9(3)
C21 N7 C22 N8 . . 0.7(4)
