#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/85/2008570.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_2008570
loop_
_publ_author_name
'Ruíz, Monica'
'Ortiz, Rosa'
'Perelló, Lourdes'
'Alfonso Castiñeiras'
_publ_section_title
;
 [CuCl(C₁₂H₉N₂O₅)(C₁₂H₁₀N₂O₅)(H₂O)]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              878
_journal_page_last               880
_journal_paper_doi               10.1107/S0108270199001122
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Cu (C12 H9 N2 O5) (C12 H10 N2 O5) (H2 O) Cl]'
_chemical_formula_sum            'C24 H21 Cl Cu N4 O11'
_chemical_formula_weight         640.44
_chemical_name_systematic
;aquachloro(1-ethyl-1,4-dihydro-4-oxo-1,3-dioxolo[4,5-g]cinnoline-3-carboxylato-
O³,O⁴)(1-ethyl-1,4-dihydro-4-oxo-1,3-dioxolo[4,5-g]cinnoline-3-carboxylic
acid-O³,O⁴)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.780(5)
_cell_angle_beta                 92.483(9)
_cell_angle_gamma                104.804(14)
_cell_formula_units_Z            2
_cell_length_a                   8.8712(18)
_cell_length_b                   10.2642(12)
_cell_length_c                   14.4412(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.391
_cell_measurement_theta_min      18.975
_cell_volume                     1251.7(3)
_computing_cell_refinement       CAD-4-EXPRESS
_computing_data_collection       'CAD-4-EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5436
_diffrn_reflns_theta_full        74.22
_diffrn_reflns_theta_max         74.22
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.863
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.571
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.057
_refine_ls_R_factor_gt           0.041
_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)+(0.0682P)²+0.4087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.120
_reflns_number_gt                4011
_reflns_number_total             5089
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd1017.cif
_cod_data_source_block           97lp01
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2008570
_cod_database_fobs_code          2008570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Cu1 .19367(4) .10114(4) .17222(3) .03424(14) Uani d . 1 . . Cu
Cl1 .27137(9) .33085(8) .29030(5) .0476(2) Uani d . 1 . . Cl
O1 -.0407(2) .0610(2) .16499(13) .0348(4) Uani d . 1 . . O
O2 -.2841(2) -.0358(2) .19308(14) .0367(4) Uani d . 1 . . O
O3 .1933(2) -.0012(2) .27398(13) .0353(4) Uani d . 1 . . O
O4 .4186(2) -.1464(2) .56254(14) .0446(5) Uani d . 1 . . O
O5 .2087(2) -.2419(3) .64185(14) .0471(6) Uani d . 1 . . O
O10 .1300(3) -.1192(3) .04735(18) .0498(6) Uani d . 1 . . O
O21 .4092(2) .0844(2) .15403(12) .0339(4) Uani d . 1 . . O
O22 .6278(2) .0953(2) .08403(13) .0348(4) Uani d . 1 . . O
O23 .1919(2) .1970(2) .06664(13) .0338(4) Uani d . 1 . . O
O24 .0405(2) .5279(2) -.13202(16) .0473(6) Uani d . 1 . . O
O25 .2501(2) .6025(2) -.21752(15) .0440(5) Uani d . 1 . . O
N1 -.1689(2) -.1769(2) .41300(15) .0319(5) Uani d . 1 . . N
N2 -.1992(2) -.1288(2) .33675(15) .0324(5) Uani d . 1 . . N
N21 .5540(2) .3356(2) -.08510(14) .0279(4) Uani d . 1 . . N
N22 .5692(2) .2536(2) -.02586(14) .0286(4) Uani d . 1 . . N
C1 -.1362(3) -.0098(3) .20962(17) .0281(5) Uani d . 1 . . C
C2 -.0834(3) -.0693(3) .28980(17) .0280(5) Uani d . 1 . . C
C3 .0785(3) -.0563(3) .31665(17) .0268(5) Uani d . 1 . . C
C4 .1076(3) -.1097(3) .40001(17) .0270(5) Uani d . 1 . . C
C5 .2637(3) -.0974(3) .43447(17) .0288(5) Uani d . 1 . . C
C6 .2823(3) -.1464(3) .51518(17) .0298(5) Uani d . 1 . . C
C7 .3769(3) -.2044(4) .6447(2) .0455(8) Uani d . 1 . . C
C8 .1555(3) -.2053(3) .56316(17) .0330(6) Uani d . 1 . . C
C9 .0037(3) -.2195(3) .53330(19) .0342(6) Uani d . 1 . . C
C10 -.0193(3) -.1700(3) .44901(17) .0285(5) Uani d . 1 . . C
C11 -.3098(3) -.2452(4) .4559(2) .0445(8) Uani d . 1 . . C
C12 -.3489(6) -.3981(5) .4273(3) .0709(13) Uani d . 1 . . C
C21 .4967(3) .1229(3) .09337(17) .0270(5) Uani d . 1 . . C
C22 .4544(3) .2091(3) .02644(16) .0255(5) Uani d . 1 . . C
C23 .3064(3) .2413(3) .01997(16) .0254(5) Uani d . 1 . . C
C24 .2936(3) .3320(3) -.04473(16) .0259(5) Uani d . 1 . . C
C25 .1561(3) .3772(3) -.05354(18) .0305(5) Uani d . 1 . . C
C26 .1547(3) .4662(3) -.11317(19) .0315(5) Uani d . 1 . . C
C27 .0966(4) .6153(4) -.1982(3) .0500(9) Uani d . 1 . . C
C28 .2823(3) .5128(3) -.16532(18) .0310(5) Uani d . 1 . . C
C29 .4162(3) .4722(3) -.16011(18) .0293(5) Uani d . 1 . . C
C30 .4209(3) .3791(2) -.09776(16) .0253(5) Uani d . 1 . . C
C31 .6893(3) .3719(3) -.1418(2) .0365(6) Uani d . 1 . . C
C32 .6602(5) .2828(5) -.2367(3) .0592(10) Uani d . 1 . . C
H5 .353(4) -.053(3) .403(2) .040(8) Uiso d . 1 . . H
H9 -.069(4) -.258(3) .566(2) .047(9) Uiso d . 1 . . H
H20 -.325(7) .019(6) .140(4) .14(2) Uiso d . 1 . . H
H25 .077(4) .351(3) -.019(2) .034(8) Uiso d . 1 . . H
H29 .492(4) .501(3) -.195(2) .032(8) Uiso d . 1 . . H
H71 .421(4) -.287(4) .648(3) .059(11) Uiso d . 1 . . H
H72 .416(5) -.128(4) .702(3) .080(14) Uiso d . 1 . . H
H101 .202(5) -.128(4) .023(3) .065(13) Uiso d . 1 . . H
H102 .056(5) -.120(4) .012(3) .055(11) Uiso d . 1 . . H
H111 -.293(3) -.216(3) .526(2) .035(8) Uiso d . 1 . . H
H112 -.394(4) -.197(4) .430(3) .057(10) Uiso d . 1 . . H
H121 -.352(6) -.420(5) .352(4) .097(16) Uiso d . 1 . . H
H122 -.462(8) -.444(6) .439(4) .14(2) Uiso d . 1 . . H
H123 -.282(6) -.435(5) .452(4) .089(18) Uiso d . 1 . . H
H271 .023(4) .581(4) -.262(3) .061(11) Uiso d . 1 . . H
H272 .105(6) .709(5) -.173(4) .106(18) Uiso d . 1 . . H
H311 .774(4) .359(3) -.101(2) .046(9) Uiso d . 1 . . H
H312 .713(3) .479(3) -.144(2) .034(8) Uiso d . 1 . . H
H321 .750(5) .312(4) -.261(3) .077(13) Uiso d . 1 . . H
H322 .578(6) .300(5) -.267(3) .083(15) Uiso d . 1 . . H
H323 .628(6) .173(5) -.229(3) .100(16) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O3 Cu1 O23 177.71(9) y
O3 Cu1 O21 87.37(7) y
O23 Cu1 O21 92.30(7) y
O3 Cu1 O1 90.95(7) y
O23 Cu1 O1 88.68(7) y
O21 Cu1 O1 162.19(9) y
O3 Cu1 O10 91.96(9) y
O23 Cu1 O10 85.75(8) y
O21 Cu1 O10 80.30(8) y
O1 Cu1 O10 82.04(8) y
O3 Cu1 Cl1 90.98(7) y
O23 Cu1 Cl1 91.31(7) y
O21 Cu1 Cl1 97.23(6) y
O1 Cu1 Cl1 100.53(7) y
O10 Cu1 Cl1 176.06(6) y
C1 O1 Cu1 130.03(15) ?
C1 O2 H20 116(3) ?
C3 O3 Cu1 128.38(15) ?
C6 O4 C7 106.7(2) ?
C8 O5 C7 106.9(2) ?
Cu1 O10 H101 112(3) ?
Cu1 O10 H102 109(3) ?
H101 O10 H102 114(4) ?
C21 O21 Cu1 129.34(15) ?
C23 O23 Cu1 126.97(15) ?
C26 O24 C27 107.0(2) ?
C28 O25 C27 106.9(2) ?
N2 N1 C10 123.8(2) ?
N2 N1 C11 114.3(2) ?
C10 N1 C11 121.9(2) ?
N1 N2 C2 120.3(2) ?
N22 N21 C30 123.40(19) ?
N22 N21 C31 114.24(19) ?
C30 N21 C31 122.27(19) ?
N21 N22 C22 120.4(2) ?
O1 C1 O2 123.7(2) ?
O1 C1 C2 121.3(2) ?
O2 C1 C2 115.0(2) ?
N2 C2 C3 123.0(2) ?
N2 C2 C1 113.7(2) ?
C3 C2 C1 123.2(2) ?
O3 C3 C4 119.1(2) ?
O3 C3 C2 125.5(2) ?
C4 C3 C2 115.4(2) ?
C10 C4 C5 120.4(2) ?
C10 C4 C3 119.7(2) ?
C5 C4 C3 119.9(2) ?
C6 C5 C4 116.5(2) ?
C6 C5 H5 121.7(19) ?
C4 C5 H5 121.7(19) ?
C5 C6 O4 127.9(2) ?
C5 C6 C8 122.5(2) ?
O4 C6 C8 109.6(2) ?
O4 C7 O5 107.3(2) ?
O4 C7 H71 111(2) ?
O5 C7 H71 112(2) ?
O4 C7 H72 108(2) ?
O5 C7 H72 106(2) ?
H71 C7 H72 113(3) ?
O5 C8 C9 126.9(2) ?
O5 C8 C6 109.6(2) ?
C9 C8 C6 123.4(2) ?
C8 C9 C10 115.4(2) ?
C8 C9 H9 118(2) ?
C10 C9 H9 126(2) ?
N1 C10 C4 117.8(2) ?
N1 C10 C9 120.3(2) ?
C4 C10 C9 121.8(2) ?
N1 C11 C12 111.2(3) ?
N1 C11 H111 109.3(17) ?
C12 C11 H111 112.1(17) ?
N1 C11 H112 100.5(19) ?
C12 C11 H112 115.4(19) ?
H111 C11 H112 108(3) ?
C11 C12 H121 108(3) ?
C11 C12 H122 112(3) ?
H121 C12 H122 102(4) ?
C11 C12 H123 113(3) ?
H121 C12 H123 109(4) ?
H122 C12 H123 113(4) ?
O21 C21 O22 123.3(2) ?
O21 C21 C22 121.2(2) ?
O22 C21 C22 115.5(2) ?
N22 C22 C23 123.3(2) ?
N22 C22 C21 112.6(2) ?
C23 C22 C21 124.1(2) ?
O23 C23 C22 125.1(2) ?
O23 C23 C24 119.9(2) ?
C22 C23 C24 115.1(2) ?
C30 C24 C25 120.2(2) ?
C30 C24 C23 119.5(2) ?
C25 C24 C23 120.3(2) ?
C26 C25 C24 117.0(2) ?
C26 C25 H25 122(2) ?
C24 C25 H25 121(2) ?
C25 C26 O24 128.6(2) ?
C25 C26 C28 122.4(2) ?
O24 C26 C28 109.0(2) ?
O24 C27 O25 107.4(2) ?
O24 C27 H271 110(2) ?
O25 C27 H271 108(2) ?
O24 C27 H272 111(3) ?
O25 C27 H272 108(3) ?
H271 C27 H272 112(4) ?
O25 C28 C29 127.1(2) ?
O25 C28 C26 109.8(2) ?
C29 C28 C26 123.1(2) ?
C28 C29 C30 115.6(2) ?
C28 C29 H29 121(2) ?
C30 C29 H29 124(2) ?
N21 C30 C24 118.3(2) ?
N21 C30 C29 119.9(2) ?
C24 C30 C29 121.8(2) ?
N21 C31 C32 111.1(3) ?
N21 C31 H311 101.3(19) ?
C32 C31 H311 114(2) ?
N21 C31 H312 107.4(16) ?
C32 C31 H312 114.3(16) ?
H311 C31 H312 107(2) ?
C31 C32 H321 101(3) ?
C31 C32 H322 107(3) ?
H321 C32 H322 114(4) ?
C31 C32 H323 110(3) ?
H321 C32 H323 116(4) ?
H322 C32 H323 108(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O3 . 1.9323(17) y
Cu1 O23 . 1.9384(17) y
Cu1 O21 . 1.9880(18) y
Cu1 O1 . 2.0081(18) y
Cu1 O10 . 2.588(3) y
Cu1 Cl1 . 2.6043(10) y
O1 C1 . 1.240(3) ?
O2 C1 . 1.274(3) ?
O2 H20 . 1.11(6) ?
O3 C3 . 1.266(3) ?
O4 C6 . 1.363(3) ?
O4 C7 . 1.429(3) ?
O5 C8 . 1.353(3) ?
O5 C7 . 1.440(3) ?
O10 H101 . .76(4) ?
O10 H102 . .81(4) ?
O21 C21 . 1.239(3) ?
O22 C21 . 1.273(3) ?
O23 C23 . 1.269(3) ?
O24 C26 . 1.364(3) ?
O24 C27 . 1.428(3) ?
O25 C28 . 1.351(3) ?
O25 C27 . 1.437(3) ?
N1 N2 . 1.318(3) ?
N1 C10 . 1.385(3) ?
N1 C11 . 1.480(3) ?
N2 C2 . 1.324(3) ?
N21 N22 . 1.314(3) ?
N21 C30 . 1.380(3) ?
N21 C31 . 1.483(3) ?
N22 C22 . 1.323(3) ?
C1 C2 . 1.500(3) ?
C2 C3 . 1.438(3) ?
C3 C4 . 1.436(3) ?
C4 C10 . 1.414(3) ?
C4 C5 . 1.419(3) ?
C5 C6 . 1.357(3) ?
C5 H5 . .98(3) ?
C6 C8 . 1.399(3) ?
C7 H71 . 1.02(4) ?
C7 H72 . 1.03(5) ?
C8 C9 . 1.361(4) ?
C9 C10 . 1.415(3) ?
C9 H9 . .87(3) ?
C11 C12 . 1.505(6) ?
C11 H111 . 1.01(3) ?
C11 H112 . 1.08(4) ?
C12 H121 . 1.07(5) ?
C12 H122 . 1.03(6) ?
C12 H123 . .87(5) ?
C21 C22 . 1.502(3) ?
C22 C23 . 1.436(3) ?
C23 C24 . 1.436(3) ?
C24 C30 . 1.416(3) ?
C24 C25 . 1.419(3) ?
C25 C26 . 1.349(3) ?
C25 H25 . .89(3) ?
C26 C28 . 1.409(3) ?
C27 H271 . 1.07(4) ?
C27 H272 . .96(5) ?
C28 C29 . 1.359(3) ?
C29 C30 . 1.416(3) ?
C29 H29 . .87(3) ?
C31 C32 . 1.499(5) ?
C31 H311 . .98(3) ?
C31 H312 . 1.07(3) ?
C32 H321 . .88(5) ?
C32 H322 . .90(5) ?
C32 H323 . 1.11(5) ?
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
_geom_hbond_publ_flag
O2 H20 O22 1_455 1.11(6) 1.33(6) 2.445(2) 174(6) y
O2 H20 O21 1_455 1.11(6) 2.62(6) 3.322(3) 120(4) n
O10 H101 O22 2_655 0.76(4) 2.21(4) 2.916(3) 155(4) y
O10 H101 N22 2_655 0.76(4) 2.67(4) 3.308(3) 142(4) y
O10 H102 O23 2 0.81(4) 2.32(4) 3.087(3) 158(4) y
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
O3 Cu1 O1 C1 -3.1(2)
O23 Cu1 O1 C1 174.7(2)
O21 Cu1 O1 C1 81.3(3)
O10 Cu1 O1 C1 88.8(2)
Cl1 Cu1 O1 C1 -94.3(2)
O23 Cu1 O3 C3 -85.6(18)
O21 Cu1 O3 C3 -167.2(2)
O1 Cu1 O3 C3 -4.9(2)
O10 Cu1 O3 C3 -87.0(2)
Cl1 Cu1 O3 C3 95.6(2)
O3 Cu1 O21 C21 176.5(2)
O23 Cu1 O21 C21 -1.3(2)
O1 Cu1 O21 C21 91.6(3)
O10 Cu1 O21 C21 84.0(2)
Cl1 Cu1 O21 C21 -92.9(2)
O3 Cu1 O23 C23 -89.8(18)
O21 Cu1 O23 C23 -8.3(2)
O1 Cu1 O23 C23 -170.5(2)
O10 Cu1 O23 C23 -88.4(2)
Cl1 Cu1 O23 C23 89.0(2)
C10 N1 N2 C2 -0.2(4)
C11 N1 N2 C2 -177.8(3)
C30 N21 N22 C22 -0.8(4)
C31 N21 N22 C22 -177.4(2)
Cu1 O1 C1 O2 -174.3(2)
Cu1 O1 C1 C2 7.0(4)
N1 N2 C2 C3 1.5(4)
N1 N2 C2 C1 -175.2(2)
O1 C1 C2 N2 172.6(3)
O2 C1 C2 N2 -6.1(4)
O1 C1 C2 C3 -4.0(4)
O2 C1 C2 C3 177.3(3)
Cu1 O3 C3 C4 -170.43(18)
Cu1 O3 C3 C2 8.6(4)
N2 C2 C3 O3 179.5(3)
C1 C2 C3 O3 -4.2(4)
N2 C2 C3 C4 -1.4(4)
C1 C2 C3 C4 174.9(2)
O3 C3 C4 C10 179.3(2)
C2 C3 C4 C10 0.1(4)
O3 C3 C4 C5 1.4(4)
C2 C3 C4 C5 -177.7(2)
C10 C4 C5 C6 0.1(4)
C3 C4 C5 C6 178.0(2)
C4 C5 C6 O4 -179.7(3)
C4 C5 C6 C8 -0.4(4)
C7 O4 C6 C5 177.9(3)
C7 O4 C6 C8 -1.4(3)
C6 O4 C7 O5 1.5(4)
C8 O5 C7 O4 -1.1(4)
C7 O5 C8 C9 -178.8(3)
C7 O5 C8 C6 0.2(4)
C5 C6 C8 O5 -178.6(3)
O4 C6 C8 O5 0.8(3)
C5 C6 C8 C9 0.4(5)
O4 C6 C8 C9 179.8(3)
O5 C8 C9 C10 178.8(3)
C6 C8 C9 C10 -0.1(5)
N2 N1 C10 C4 -1.0(4)
C11 N1 C10 C4 176.4(3)
N2 N1 C10 C9 177.6(3)
C11 N1 C10 C9 -4.9(4)
C5 C4 C10 N1 178.8(2)
C3 C4 C10 N1 1.0(4)
C5 C4 C10 C9 0.2(4)
C3 C4 C10 C9 -177.7(3)
C8 C9 C10 N1 -178.8(3)
C8 C9 C10 C4 -0.2(4)
N2 N1 C11 C12 98.5(3)
C10 N1 C11 C12 -79.1(4)
Cu1 O21 C21 O22 -173.50(19)
Cu1 O21 C21 C22 7.7(4)
N21 N22 C22 C23 2.6(4)
N21 N22 C22 C21 -176.9(2)
O21 C21 C22 N22 172.6(2)
O22 C21 C22 N22 -6.2(3)
O21 C21 C22 C23 -6.8(4)
O22 C21 C22 C23 174.3(2)
Cu1 O23 C23 C22 11.0(4)
Cu1 O23 C23 C24 -168.46(18)
N22 C22 C23 O23 177.6(2)
C21 C22 C23 O23 -3.0(4)
N22 C22 C23 C24 -3.0(4)
C21 C22 C23 C24 176.4(2)
O23 C23 C24 C30 -178.9(2)
C22 C23 C24 C30 1.6(3)
O23 C23 C24 C25 2.9(4)
C22 C23 C24 C25 -176.6(2)
C30 C24 C25 C26 -0.6(4)
C23 C24 C25 C26 177.6(3)
C24 C25 C26 O24 -177.7(3)
C24 C25 C26 C28 0.3(4)
C27 O24 C26 C25 178.6(3)
C27 O24 C26 C28 0.3(4)
C26 O24 C27 O25 -0.1(4)
C28 O25 C27 O24 -0.2(4)
C27 O25 C28 C29 -178.5(3)
C27 O25 C28 C26 0.4(4)
C25 C26 C28 O25 -178.8(3)
O24 C26 C28 O25 -0.5(3)
C25 C26 C28 C29 0.1(5)
O24 C26 C28 C29 178.5(3)
O25 C28 C29 C30 178.5(3)
C26 C28 C29 C30 -0.3(4)
N22 N21 C30 C24 -0.5(4)
C31 N21 C30 C24 175.9(2)
N22 N21 C30 C29 177.3(2)
C31 N21 C30 C29 -6.2(4)
C25 C24 C30 N21 178.2(2)
C23 C24 C30 N21 0.0(4)
C25 C24 C30 C29 0.4(4)
C23 C24 C30 C29 -177.8(2)
C28 C29 C30 N21 -177.7(2)
C28 C29 C30 C24 0.1(4)
N22 N21 C31 C32 97.2(3)
C30 N21 C31 C32 -79.6(3)
