#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:01:20 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/79/4347995.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_4347995
loop_
_publ_author_name
'Lin, Jian-Bin'
'Shimizu, George K. H.'
_publ_section_title
;
 Pyridinium linkers and mixed anions in cationic metal--organic frameworks
;
_journal_issue                   4
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              302
_journal_paper_doi               10.1039/C3QI00065F
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C24 H29 Cu N5 O11'
_chemical_formula_weight         627.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.918(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6530(5)
_cell_length_b                   13.5330(5)
_cell_length_c                   13.6150(5)
_cell_measurement_reflns_used    11971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2799.42(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack(Otwinowski&Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa with APEX2 CCD diffractometer'
_diffrn_measurement_method       CCD
_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  0.1194
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20078
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.9833
_exptl_absorpt_correction_T_min  0.9589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, G. M., SADABS 1997'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0928
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1920P)²+17.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2650
_refine_ls_wR_factor_ref         0.3027
_reflns_number_gt                4109
_reflns_number_total             5507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3qi00065f2.cif
_cod_data_source_block           l
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4347995
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
Cu1 Cu 0.57263(5) 0.05758(5) 0.52446(6) 0.0152(3) Uani 1 1 d .
O1 O 0.5111(3) 0.1452(4) 0.4164(4) 0.0255(11) Uani 1 1 d .
O2 O 0.3909(3) 0.0488(4) 0.3767(4) 0.0288(12) Uani 1 1 d .
O3 O 0.3981(3) 0.4697(4) 0.0779(4) 0.0288(12) Uani 1 1 d .
O4 O 0.5173(3) 0.3726(4) 0.1185(4) 0.0256(11) Uani 1 1 d .
N1 N -0.2946(3) 0.3856(4) 0.0630(4) 0.0227(13) Uani 1 1 d .
N2 N 0.1611(4) 0.2928(5) 0.1878(5) 0.0288(14) Uani 1 1 d .
C1 C 0.3879(4) 0.1999(5) 0.2932(5) 0.0213(14) Uani 1 1 d .
C2 C 0.4359(4) 0.2632(5) 0.2459(5) 0.0227(15) Uani 1 1 d .
H2A H 0.4983 0.2581 0.2603 0.027 Uiso 1 1 calc R
C3 C 0.3926(4) 0.3330(5) 0.1784(5) 0.0226(15) Uani 1 1 d .
C4 C 0.3018(5) 0.3411(5) 0.1592(6) 0.0257(16) Uani 1 1 d .
H4A H 0.2716 0.3888 0.1122 0.031 Uiso 1 1 calc R
C5 C 0.2556(4) 0.2801(5) 0.2083(6) 0.0268(16) Uani 1 1 d .
C6 C 0.2963(5) 0.2075(6) 0.2746(6) 0.0271(16) Uani 1 1 d .
H6A H 0.2633 0.1645 0.3065 0.033 Uiso 1 1 calc R
C7 C 0.1294(6) 0.3852(7) 0.1840(8) 0.048(2) Uani 1 1 d .
H7A H 0.1687 0.4397 0.1967 0.058 Uiso 1 1 calc R
C8 C 0.0417(5) 0.4005(7) 0.1620(8) 0.049(2) Uani 1 1 d .
H8A H 0.0206 0.4664 0.1609 0.058 Uiso 1 1 calc R
C9 C -0.0177(5) 0.3251(6) 0.1413(6) 0.0303(17) Uani 1 1 d .
C10 C 0.0176(5) 0.2299(6) 0.1469(7) 0.0358(19) Uani 1 1 d .
H10A H -0.0208 0.1745 0.1358 0.043 Uiso 1 1 calc R
C11 C 0.1060(5) 0.2153(6) 0.1680(7) 0.039(2) Uani 1 1 d .
H11A H 0.1289 0.1502 0.1687 0.046 Uiso 1 1 calc R
C12 C -0.1138(5) 0.3436(6) 0.1139(6) 0.0278(16) Uani 1 1 d .
C13 C -0.1442(6) 0.4397(6) 0.0906(7) 0.038(2) Uani 1 1 d .
H13A H -0.1040 0.4924 0.0910 0.046 Uiso 1 1 calc R
C14 C -0.2327(5) 0.4565(6) 0.0672(7) 0.0353(19) Uani 1 1 d .
H14A H -0.2523 0.5225 0.0529 0.042 Uiso 1 1 calc R
C15 C -0.2636(5) 0.2949(6) 0.0828(6) 0.0305(17) Uani 1 1 d .
H15A H -0.3048 0.2428 0.0794 0.037 Uiso 1 1 calc R
C16 C -0.1751(5) 0.2711(6) 0.1081(7) 0.0371(19) Uani 1 1 d .
H16A H -0.1572 0.2043 0.1215 0.044 Uiso 1 1 calc R
C17 C 0.4339(4) 0.1262(5) 0.3687(5) 0.0208(14) Uani 1 1 d .
C18 C 0.4401(4) 0.3970(5) 0.1207(5) 0.0228(15) Uani 1 1 d .
O1S O -0.4128(9) 0.1090(9) 0.1193(10) 0.123(4) Uani 1 1 d .
O1A O 0.1417(11) -0.0322(8) -0.0934(11) 0.133(5) Uani 1 1 d .
O2S O -0.0178(9) 0.1505(8) 0.3801(9) 0.104(3) Uani 1 1 d .
O2A O 0.1546(12) 0.0592(12) 0.0340(11) 0.157(6) Uani 1 1 d .
O3A O 0.1888(10) 0.1160(8) -0.0943(10) 0.123(4) Uani 1 1 d .
N1S N -0.5586(8) 0.0686(8) 0.0820(8) 0.073(3) Uani 1 1 d .
N1A N 0.1613(10) 0.0473(9) -0.0505(10) 0.090(4) Uani 1 1 d .
N2S N -0.1120(8) 0.2821(10) 0.3725(8) 0.081(3) Uani 1 1 d .
C1S C -0.6189(15) -0.0029(14) 0.1053(14) 0.122(7) Uani 1 1 d .
H1SA H -0.6777 0.0081 0.0615 0.184 Uiso 1 1 calc R
H1SB H -0.6212 0.0042 0.1763 0.184 Uiso 1 1 calc R
H1SC H -0.5989 -0.0696 0.0940 0.184 Uiso 1 1 calc R
C2S C -0.5962(16) 0.1307(12) 0.0026(12) 0.134(8) Uani 1 1 d .
H2SA H -0.5518 0.1772 -0.0093 0.201 Uiso 1 1 calc R
H2SB H -0.6447 0.1675 0.0196 0.201 Uiso 1 1 calc R
H2SC H -0.6189 0.0915 -0.0586 0.201 Uiso 1 1 calc R
C3S C -0.4738(13) 0.0613(14) 0.1376(17) 0.112(7) Uani 1 1 d .
H3SA H -0.4614 0.0170 0.1934 0.135 Uiso 1 1 calc R
C4S C -0.0417(12) 0.3576(12) 0.3949(13) 0.106(5) Uani 1 1 d .
H4SA H 0.0157 0.3255 0.4037 0.159 Uiso 1 1 calc R
H4SB H -0.0440 0.3927 0.4571 0.159 Uiso 1 1 calc R
H4SC H -0.0503 0.4047 0.3387 0.159 Uiso 1 1 calc R
C5S C -0.2037(11) 0.3168(17) 0.3562(11) 0.120(7) Uani 1 1 d .
H5SA H -0.2437 0.2601 0.3429 0.181 Uiso 1 1 calc R
H5SB H -0.2173 0.3618 0.2980 0.181 Uiso 1 1 calc R
H5SC H -0.2110 0.3517 0.4167 0.181 Uiso 1 1 calc R
C6S C -0.0955(13) 0.1887(14) 0.3660(11) 0.091(4) Uani 1 1 d .
H6SA H -0.1443 0.1449 0.3497 0.109 Uiso 1 1 calc R
O1W O -0.1595(6) 0.6859(6) 0.0606(7) 0.079(3) Uani 1 1 d .
H1WA H -0.1045 0.6749 0.0787 0.095 Uiso 1 1 d R
H1WB H -0.1687 0.7466 0.0705 0.095 Uiso 1 1 d R
O2W O -0.2553(12) 0.0664(10) 0.240(2) 0.240(13) Uani 1 1 d .
H2WB H -0.2231 0.0565 0.1988 0.288 Uiso 1 1 d R
H2WA H -0.3061 0.0800 0.2035 0.288 Uiso 1 1 d R
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'
Cu Cu 0.3201 1.2651 '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'
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
O4 Cu1 O1 89.1(2) 4_566 .
O4 Cu1 O2 90.4(2) 4_566 3_656
O1 Cu1 O2 166.6(2) . 3_656
O4 Cu1 O3 166.4(2) 4_566 2_645
O1 Cu1 O3 89.4(2) . 2_645
O2 Cu1 O3 87.9(2) 3_656 2_645
O4 Cu1 N1 102.7(2) 4_566 4_666
O1 Cu1 N1 103.8(2) . 4_666
O2 Cu1 N1 89.4(2) 3_656 4_666
O3 Cu1 N1 90.7(2) 2_645 4_666
O4 Cu1 Cu1 87.79(14) 4_566 3_656
O1 Cu1 Cu1 86.06(14) . 3_656
O2 Cu1 Cu1 80.49(15) 3_656 3_656
O3 Cu1 Cu1 78.61(15) 2_645 3_656
N1 Cu1 Cu1 165.54(17) 4_666 3_656
C17 O1 Cu1 120.3(4) . .
C17 O2 Cu1 126.5(4) . 3_656
C18 O3 Cu1 128.4(5) . 2_655
C18 O4 Cu1 117.9(4) . 4_565
C15 N1 C14 115.1(6) . .
C15 N1 Cu1 131.6(5) . 4_465
C14 N1 Cu1 113.2(5) . 4_465
C7 N2 C11 120.5(7) . .
C7 N2 C5 118.0(7) . .
C11 N2 C5 121.5(6) . .
C2 C1 C6 121.0(6) . .
C2 C1 C17 120.3(6) . .
C6 C1 C17 118.6(6) . .
C3 C2 C1 119.7(6) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C2 C3 C4 119.9(6) . .
C2 C3 C18 121.7(6) . .
C4 C3 C18 118.4(6) . .
C5 C4 C3 119.7(6) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C4 C5 C6 122.2(6) . .
C4 C5 N2 117.9(6) . .
C6 C5 N2 119.9(6) . .
C5 C6 C1 117.5(7) . .
C5 C6 H6A 121.2 . .
C1 C6 H6A 121.2 . .
C8 C7 N2 119.9(8) . .
C8 C7 H7A 120.0 . .
N2 C7 H7A 120.0 . .
C7 C8 C9 122.5(9) . .
C7 C8 H8A 118.7 . .
C9 C8 H8A 118.7 . .
C8 C9 C10 116.0(7) . .
C8 C9 C12 121.7(7) . .
C10 C9 C12 122.3(7) . .
C11 C10 C9 121.0(8) . .
C11 C10 H10A 119.5 . .
C9 C10 H10A 119.5 . .
N2 C11 C10 120.0(8) . .
N2 C11 H11A 120.0 . .
C10 C11 H11A 120.0 . .
C16 C12 C13 117.5(7) . .
C16 C12 C9 123.5(7) . .
C13 C12 C9 119.1(7) . .
C14 C13 C12 118.7(8) . .
C14 C13 H13A 120.6 . .
C12 C13 H13A 120.6 . .
C13 C14 N1 124.6(7) . .
C13 C14 H14A 117.7 . .
N1 C14 H14A 117.7 . .
N1 C15 C16 124.3(7) . .
N1 C15 H15A 117.8 . .
C16 C15 H15A 117.8 . .
C12 C16 C15 119.7(8) . .
C12 C16 H16A 120.1 . .
C15 C16 H16A 120.1 . .
O1 C17 O2 126.3(6) . .
O1 C17 C1 117.8(6) . .
O2 C17 C1 115.9(6) . .
O3 C18 O4 126.6(6) . .
O3 C18 C3 115.7(6) . .
O4 C18 C3 117.7(6) . .
C3S N1S C2S 130.7(17) . .
C3S N1S C1S 115.5(16) . .
C2S N1S C1S 113.7(16) . .
O2A N1A O3A 119.0(15) . .
O2A N1A O1A 120.6(15) . .
O3A N1A O1A 120.4(13) . .
C6S N2S C5S 120.1(16) . .
C6S N2S C4S 122.5(15) . .
C5S N2S C4S 117.4(15) . .
N1S C1S H1SA 109.5 . .
N1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
N1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
O1S C3S N1S 123(2) . .
O1S C3S H3SA 118.3 . .
N1S C3S H3SA 118.3 . .
N2S C4S H4SA 109.5 . .
N2S C4S H4SB 109.5 . .
H4SA C4S H4SB 109.5 . .
N2S C4S H4SC 109.5 . .
H4SA C4S H4SC 109.5 . .
H4SB C4S H4SC 109.5 . .
N2S C5S H5SA 109.5 . .
N2S C5S H5SB 109.5 . .
H5SA C5S H5SB 109.5 . .
N2S C5S H5SC 109.5 . .
H5SA C5S H5SC 109.5 . .
H5SB C5S H5SC 109.5 . .
N2S C6S O2S 125.1(17) . .
N2S C6S H6SA 117.5 . .
O2S C6S H6SA 117.5 . .
H1WA O1W H1WB 108.8 . .
H2WB O2W H2WA 105.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.953(5) 4_566
Cu1 O1 1.953(5) .
Cu1 O2 1.959(5) 3_656
Cu1 O3 1.968(5) 2_645
Cu1 N1 2.159(5) 4_666
Cu1 Cu1 2.7044(14) 3_656
O1 C17 1.254(8) .
O2 C17 1.264(8) .
O2 Cu1 1.959(5) 3_656
O3 C18 1.248(8) .
O3 Cu1 1.968(5) 2_655
O4 C18 1.260(8) .
O4 Cu1 1.953(5) 4_565
N1 C15 1.323(9) .
N1 C14 1.355(10) .
N1 Cu1 2.159(5) 4_465
N2 C7 1.342(11) .
N2 C11 1.343(11) .
N2 C5 1.449(9) .
C1 C2 1.395(9) .
C1 C6 1.398(9) .
C1 C17 1.488(9) .
C2 C3 1.378(9) .
C2 H2A 0.9500 .
C3 C4 1.387(10) .
C3 C18 1.483(9) .
C4 C5 1.372(10) .
C4 H4A 0.9500 .
C5 C6 1.381(10) .
C6 H6A 0.9500 .
C7 C8 1.348(12) .
C7 H7A 0.9500 .
C8 C9 1.364(12) .
C8 H8A 0.9500 .
C9 C10 1.397(11) .
C9 C12 1.481(9) .
C10 C11 1.359(11) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C16 1.363(11) .
C12 C13 1.394(11) .
C13 C14 1.364(11) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.382(10) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
O1S C3S 1.227(19) .
O1A N1A 1.228(15) .
O2S C6S 1.292(19) .
O2A N1A 1.191(16) .
O3A N1A 1.237(15) .
N1S C3S 1.36(2) .
N1S C2S 1.384(18) .
N1S C1S 1.44(2) .
N2S C6S 1.30(2) .
N2S C5S 1.475(19) .
N2S C4S 1.478(19) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
C3S H3SA 0.9500 .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
C5S H5SA 0.9800 .
C5S H5SB 0.9800 .
C5S H5SC 0.9800 .
C6S H6SA 0.9500 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WB 0.8500 .
O2W H2WA 0.8500 .
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
_geom_torsion_site_symmetry_1
O4 Cu1 O1 C17 -84.9(5) 4_566
O2 Cu1 O1 C17 3.1(13) 3_656
O3 Cu1 O1 C17 81.6(5) 2_645
N1 Cu1 O1 C17 172.2(5) 4_666
Cu1 Cu1 O1 C17 3.0(5) 3_656
C6 C1 C2 C3 -1.3(11) .
C17 C1 C2 C3 -178.1(6) .
C1 C2 C3 C4 1.1(11) .
C1 C2 C3 C18 -175.5(7) .
C2 C3 C4 C5 0.6(11) .
C18 C3 C4 C5 177.3(7) .
C3 C4 C5 C6 -2.2(12) .
C3 C4 C5 N2 178.5(7) .
C7 N2 C5 C4 -43.5(11) .
C11 N2 C5 C4 133.2(8) .
C7 N2 C5 C6 137.2(9) .
C11 N2 C5 C6 -46.2(11) .
C4 C5 C6 C1 2.0(12) .
N2 C5 C6 C1 -178.7(7) .
C2 C1 C6 C5 -0.2(11) .
C17 C1 C6 C5 176.6(7) .
C11 N2 C7 C8 1.3(15) .
C5 N2 C7 C8 177.9(9) .
N2 C7 C8 C9 -1.2(17) .
C7 C8 C9 C10 1.7(15) .
C7 C8 C9 C12 -177.8(9) .
C8 C9 C10 C11 -2.4(13) .
C12 C9 C10 C11 177.1(8) .
C7 N2 C11 C10 -2.0(13) .
C5 N2 C11 C10 -178.5(8) .
C9 C10 C11 N2 2.6(14) .
C8 C9 C12 C16 -169.4(9) .
C10 C9 C12 C16 11.1(13) .
C8 C9 C12 C13 11.9(13) .
C10 C9 C12 C13 -167.6(8) .
C16 C12 C13 C14 2.4(13) .
C9 C12 C13 C14 -178.8(8) .
C12 C13 C14 N1 -1.3(14) .
C15 N1 C14 C13 -0.5(12) .
Cu1 N1 C14 C13 179.5(7) 4_465
C14 N1 C15 C16 1.2(12) .
Cu1 N1 C15 C16 -178.9(6) 4_465
C13 C12 C16 C15 -1.8(12) .
C9 C12 C16 C15 179.4(8) .
N1 C15 C16 C12 0.0(13) .
Cu1 O1 C17 O2 -6.5(10) .
Cu1 O1 C17 C1 175.0(5) .
Cu1 O2 C17 O1 6.9(11) 3_656
Cu1 O2 C17 C1 -174.6(4) 3_656
C2 C1 C17 O1 26.7(10) .
C6 C1 C17 O1 -150.2(7) .
C2 C1 C17 O2 -152.0(7) .
C6 C1 C17 O2 31.1(10) .
Cu1 O3 C18 O4 11.3(11) 2_655
Cu1 O3 C18 C3 -167.8(5) 2_655
Cu1 O4 C18 O3 -9.4(10) 4_565
Cu1 O4 C18 C3 169.6(5) 4_565
C2 C3 C18 O3 -166.2(7) .
C4 C3 C18 O3 17.1(10) .
C2 C3 C18 O4 14.6(11) .
C4 C3 C18 O4 -162.0(7) .
C2S N1S C3S O1S -5(3) .
C1S N1S C3S O1S 171.4(15) .
C5S N2S C6S O2S -179.1(13) .
C4S N2S C6S O2S 2(2) .
