#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:52:44 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179310 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320722.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_4320722
loop_
_publ_author_name
'Youness Akhriff'
'Juan Server-Carrió'
'Amparo Sancho'
'Julia García-Lozano'
'Emilio Escrivá'
'Lucía Soto'
_publ_section_title
;
 Two Polymeric Compounds Built from Mononuclear and Tetrameric
 Squarate-Copper(II) Complexes by Deprotonation of
 3,3-Bis(2-imidazolyl)propionic Acid (HBIP). Synthesis, Crystal Structure,
 and Magnetic Characterization of [Cu(HBIP)(BIP)](C4O4)1/2.2H2O and
 [{Cu(BIP)(OH2)}4(μ-C4O4)](ClO4)2.4H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6832
_journal_page_last               6840
_journal_paper_doi               10.1021/ic0106571
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C20 H23 Cu N8 O8'
_chemical_formula_weight         567.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.91(2)
_cell_angle_beta                 99.85(2)
_cell_angle_gamma                90.02(2)
_cell_formula_units_Z            2
_cell_length_a                   7.947(1)
_cell_length_b                   12.327(4)
_cell_length_c                   13.150(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     1156.8(5)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XRAY76 (Stewart, 1976)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'Omega-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4540
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Walker et al., 1983)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0602
_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)+(0.0656P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                2409
_reflns_number_total             4085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0106571_1.cif
_cod_data_source_block           '[Cu(HBIP)(BIP)](C4O4)1/2.2H2O'
_cod_database_code               4320722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu 1.00204(9) 0.39949(7) 0.71605(6) 0.0273(2) Uani 1 1 d . . .
O11 O 0.2440(5) 0.4720(4) 0.7396(3) 0.0334(11) Uani 1 1 d . . .
O12 O 0.3434(5) 0.3871(4) 0.8567(4) 0.0356(11) Uani 1 1 d . . .
O21 O 0.5961(6) 0.2506(5) 0.2352(4) 0.0601(16) Uani 1 1 d . . .
O22 O 0.4196(6) 0.1376(5) 0.2712(4) 0.0554(15) Uani 1 1 d . . .
H22 H 0.3690 0.1211 0.2064 0.083 Uiso 1 1 calc R . .
O3 O 0.0324(6) -0.0358(5) -0.1789(4) 0.0578(15) Uani 1 1 d . . .
O4 O 0.2683(6) 0.0890(6) 0.0701(4) 0.078(2) Uani 1 1 d . . .
O5 O 0.2957(10) 0.1185(7) -0.1740(8) 0.126(3) Uani 1 1 d . . .
H5A H 0.2142 0.0462 -0.1971 0.152 Uiso 1 1 d R . .
H5B H 0.3860 0.1227 -0.1083 0.152 Uiso 1 1 d R . .
O6 O 0.5675(12) 0.1549(9) -0.0104(7) 0.157(4) Uani 1 1 d . . .
H6A H 0.4448 0.1864 0.0004 0.189 Uiso 1 1 d R . .
H6B H 0.5705 0.1454 0.0616 0.189 Uiso 1 1 d R . .
N11 N 0.8637(6) 0.6477(4) 1.0030(4) 0.0295(12) Uani 1 1 d . . .
H11 H 0.7981 0.6712 1.0523 0.035 Uiso 1 1 calc R . .
N12 N 0.9651(5) 0.5382(4) 0.8535(4) 0.0235(11) Uani 1 1 d . . .
N13 N 0.8361(6) 0.2965(5) 0.7453(4) 0.0281(12) Uani 1 1 d . . .
N14 N 0.6269(6) 0.2420(5) 0.8058(4) 0.0353(13) Uani 1 1 d . . .
H14 H 0.5414 0.2462 0.8391 0.042 Uiso 1 1 calc R . .
N21 N 1.0912(6) 0.1473(5) 0.4116(4) 0.0350(14) Uani 1 1 d . . .
H21 H 1.0743 0.1134 0.3389 0.042 Uiso 1 1 calc R . .
N22 N 1.0575(6) 0.2632(4) 0.5834(4) 0.0265(12) Uani 1 1 d . . .
N23 N 0.8498(6) 0.4606(5) 0.6020(4) 0.0301(12) Uani 1 1 d . . .
N24 N 0.7444(6) 0.4756(5) 0.4443(4) 0.0314(13) Uani 1 1 d . . .
H24 H 0.7120 0.4577 0.3732 0.038 Uiso 1 1 calc R . .
C11 C 0.3635(7) 0.4480(6) 0.8044(5) 0.0274(14) Uani 1 1 d . . .
C12 C 0.5385(7) 0.5022(6) 0.8133(6) 0.0349(16) Uani 1 1 d . . .
H12A H 0.5391 0.5881 0.8513 0.042 Uiso 1 1 calc R . .
H12B H 0.5589 0.4831 0.7374 0.042 Uiso 1 1 calc R . .
C13 C 0.6862(7) 0.4605(5) 0.8771(5) 0.0269(14) Uani 1 1 d . . .
H13 H 0.6515 0.4642 0.9464 0.032 Uiso 1 1 calc R . .
C14 C 0.8410(7) 0.5449(5) 0.9120(5) 0.0231(13) Uani 1 1 d . . .
C15 C 1.0061(8) 0.7097(6) 1.0057(6) 0.0363(16) Uani 1 1 d . . .
H15 H 1.0518 0.7839 1.0606 0.044 Uiso 1 1 calc R . .
C16 C 1.0688(7) 0.6415(5) 0.9123(5) 0.0283(14) Uani 1 1 d . . .
H16 H 1.1663 0.6615 0.8914 0.034 Uiso 1 1 calc R . .
C17 C 0.7201(7) 0.3353(6) 0.8111(5) 0.0253(14) Uani 1 1 d . . .
C18 C 0.8192(8) 0.1734(6) 0.7020(5) 0.0376(17) Uani 1 1 d . . .
H18 H 0.8862 0.1218 0.6548 0.045 Uiso 1 1 calc R . .
C19 C 0.6880(9) 0.1411(6) 0.7402(6) 0.0421(18) Uani 1 1 d . . .
H19 H 0.6481 0.0639 0.7241 0.051 Uiso 1 1 calc R . .
C21 C 0.5631(8) 0.1987(6) 0.2897(6) 0.0390(17) Uani 1 1 d . . .
C22 C 0.6889(8) 0.1946(6) 0.3881(6) 0.0392(17) Uani 1 1 d . . .
H22A H 0.7212 0.1137 0.3684 0.047 Uiso 1 1 calc R . .
H22B H 0.6332 0.2164 0.4530 0.047 Uiso 1 1 calc R . .
C23 C 0.8514(7) 0.2780(6) 0.4211(5) 0.0277(14) Uani 1 1 d . . .
H23 H 0.8786 0.2750 0.3501 0.033 Uiso 1 1 calc R . .
C24 C 0.9996(7) 0.2335(6) 0.4738(5) 0.0282(14) Uani 1 1 d . . .
C25 C 1.2155(8) 0.1232(6) 0.4840(5) 0.0403(18) Uani 1 1 d . . .
H25 H 1.2975 0.0684 0.4641 0.048 Uiso 1 1 calc R . .
C26 C 1.1957(8) 0.1937(6) 0.5890(5) 0.0359(16) Uani 1 1 d . . .
H26 H 1.2630 0.1963 0.6553 0.043 Uiso 1 1 calc R . .
C27 C 0.8205(7) 0.4042(6) 0.4886(5) 0.0270(14) Uani 1 1 d . . .
C28 C 0.7900(8) 0.5717(6) 0.6273(6) 0.0349(16) Uani 1 1 d . . .
H28 H 0.7932 0.6304 0.6997 0.042 Uiso 1 1 calc R . .
C29 C 0.7261(8) 0.5814(6) 0.5295(6) 0.0368(16) Uani 1 1 d . . .
H29 H 0.6789 0.6474 0.5220 0.044 Uiso 1 1 calc R . .
C3 C 0.0155(8) -0.0186(7) -0.0811(6) 0.0415(17) Uani 1 1 d . . .
C4 C 0.1211(8) 0.0405(7) 0.0306(6) 0.0415(18) 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
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
_geom_angle_publ_flag
N22 Cu N12 175.7(2) . . ?
N22 Cu N13 92.6(2) . . ?
N12 Cu N13 89.9(2) . . ?
N22 Cu O11 87.16(19) . 1_655 ?
N12 Cu O11 88.96(18) . 1_655 ?
N13 Cu O11 150.67(18) . 1_655 ?
N22 Cu N23 88.94(19) . . ?
N12 Cu N23 93.77(19) . . ?
N13 Cu N23 104.58(19) . . ?
O11 Cu N23 104.74(18) 1_655 . ?
C11 O11 Cu 117.8(4) . 1_455 ?
C21 O22 H22 109.5 . . ?
H5A O5 H5B 108.4 . . ?
H6A O6 H6B 85.6 . . ?
C14 N11 C15 109.2(5) . . ?
C14 N11 H11 125.4 . . ?
C15 N11 H11 125.4 . . ?
C14 N12 C16 106.3(5) . . ?
C14 N12 Cu 126.3(4) . . ?
C16 N12 Cu 127.2(4) . . ?
C17 N13 C18 106.5(5) . . ?
C17 N13 Cu 125.8(4) . . ?
C18 N13 Cu 127.7(4) . . ?
C17 N14 C19 109.2(5) . . ?
C17 N14 H14 125.4 . . ?
C19 N14 H14 125.4 . . ?
C24 N21 C25 108.5(5) . . ?
C24 N21 H21 125.8 . . ?
C25 N21 H21 125.8 . . ?
C24 N22 C26 105.8(5) . . ?
C24 N22 Cu 128.8(4) . . ?
C26 N22 Cu 124.1(4) . . ?
C27 N23 C28 106.5(5) . . ?
C27 N23 Cu 125.3(4) . . ?
C28 N23 Cu 127.3(4) . . ?
C27 N24 C29 109.1(5) . . ?
C27 N24 H24 125.4 . . ?
C29 N24 H24 125.4 . . ?
O12 C11 O11 125.2(6) . . ?
O12 C11 C12 121.0(5) . . ?
O11 C11 C12 113.9(5) . . ?
C11 C12 C13 114.5(5) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C17 C13 C14 112.7(5) . . ?
C17 C13 C12 112.2(5) . . ?
C14 C13 C12 109.6(5) . . ?
C17 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C12 C13 H13 107.3 . . ?
N11 C14 N12 109.4(5) . . ?
N11 C14 C13 123.1(5) . . ?
N12 C14 C13 127.0(5) . . ?
N11 C15 C16 106.0(6) . . ?
N11 C15 H15 127.0 . . ?
C16 C15 H15 127.0 . . ?
C15 C16 N12 109.0(5) . . ?
C15 C16 H16 125.5 . . ?
N12 C16 H16 125.5 . . ?
N13 C17 N14 109.3(5) . . ?
N13 C17 C13 127.7(6) . . ?
N14 C17 C13 122.9(5) . . ?
C19 C18 N13 108.1(6) . . ?
C19 C18 H18 125.9 . . ?
N13 C18 H18 125.9 . . ?
N14 C19 C18 106.8(6) . . ?
N14 C19 H19 126.6 . . ?
C18 C19 H19 126.6 . . ?
O21 C21 O22 125.1(6) . . ?
O21 C21 C22 123.0(6) . . ?
O22 C21 C22 111.9(6) . . ?
C21 C22 C23 113.1(6) . . ?
C21 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C27 114.5(5) . . ?
C24 C23 C22 111.3(5) . . ?
C27 C23 C22 111.7(5) . . ?
C24 C23 H23 106.2 . . ?
C27 C23 H23 106.2 . . ?
C22 C23 H23 106.2 . . ?
N22 C24 N21 109.7(5) . . ?
N22 C24 C23 127.9(5) . . ?
N21 C24 C23 122.2(5) . . ?
C26 C25 N21 106.6(6) . . ?
C26 C25 H25 126.7 . . ?
N21 C25 H25 126.7 . . ?
C25 C26 N22 109.3(6) . . ?
C25 C26 H26 125.3 . . ?
N22 C26 H26 125.3 . . ?
N24 C27 N23 109.2(6) . . ?
N24 C27 C23 124.3(5) . . ?
N23 C27 C23 126.3(5) . . ?
C29 C28 N23 108.8(6) . . ?
C29 C28 H28 125.6 . . ?
N23 C28 H28 125.6 . . ?
C28 C29 N24 106.4(6) . . ?
C28 C29 H29 126.8 . . ?
N24 C29 H29 126.8 . . ?
O3 C3 C4 135.3(7) . 2 ?
O3 C3 C4 134.8(7) . . ?
C4 C3 C4 89.7(6) 2 . ?
O4 C4 C3 133.3(7) . 2 ?
O4 C4 C3 136.4(7) . . ?
C3 C4 C3 90.3(6) 2 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N22 1.986(5) . ?
Cu N12 1.989(5) . ?
Cu N13 2.017(5) . ?
Cu O11 2.041(4) 1_655 ?
Cu N23 2.140(5) . ?
O11 C11 1.283(7) . ?
O11 Cu 2.041(4) 1_455 ?
O12 C11 1.231(7) . ?
O21 C21 1.195(8) . ?
O22 C21 1.298(8) . ?
O22 H22 0.8200 . ?
O3 C3 1.247(8) . ?
O4 C4 1.240(8) . ?
O5 H5A 1.0098 . ?
O5 H5B 1.0074 . ?
O6 H6A 1.0603 . ?
O6 H6B 0.9968 . ?
N11 C14 1.330(7) . ?
N11 C15 1.352(8) . ?
N11 H11 0.8600 . ?
N12 C14 1.334(7) . ?
N12 C16 1.371(7) . ?
N13 C17 1.328(7) . ?
N13 C18 1.386(8) . ?
N14 C17 1.339(7) . ?
N14 C19 1.342(8) . ?
N14 H14 0.8600 . ?
N21 C24 1.352(7) . ?
N21 C25 1.371(8) . ?
N21 H21 0.8600 . ?
N22 C24 1.330(7) . ?
N22 C26 1.403(7) . ?
N23 C27 1.343(7) . ?
N23 C28 1.377(8) . ?
N24 C27 1.332(7) . ?
N24 C29 1.360(8) . ?
N24 H24 0.8600 . ?
C11 C12 1.508(8) . ?
C12 C13 1.536(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C17 1.484(8) . ?
C13 C14 1.492(8) . ?
C13 H13 0.9800 . ?
C15 C16 1.355(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.356(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C22 1.513(8) . ?
C22 C23 1.535(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.482(8) . ?
C23 C27 1.491(8) . ?
C23 H23 0.9800 . ?
C25 C26 1.336(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.351(9) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C3 C4 1.444(9) 2 ?
C3 C4 1.450(9) . ?
C4 C3 1.444(9) 2 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O22 H22 O4 0.82 1.72 2.535(7) 178.2 .
O5 H5A O3 1.01 1.87 2.802(9) 152.9 .
O5 H5B O6 1.01 1.69 2.668(13) 163.5 .
O6 H6A O4 1.06 2.36 2.998(9) 117.2 .
O6 H6B O21 1.00 2.09 2.921(10) 139.4 .
N11 H11 O12 0.86 2.09 2.824(6) 142.9 2_667
N14 H14 O12 0.86 2.31 2.876(6) 123.2 .
N21 H21 O3 0.86 1.95 2.788(7) 163.5 2_655
N24 H24 O11 0.86 2.07 2.759(6) 136.5 2_666
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N22 Cu N12 C14 -139(3) . . . . ?
N13 Cu N12 C14 -12.9(5) . . . . ?
O11 Cu N12 C14 -163.6(5) 1_655 . . . ?
N23 Cu N12 C14 91.7(5) . . . . ?
N22 Cu N12 C16 35(3) . . . . ?
N13 Cu N12 C16 161.2(5) . . . . ?
O11 Cu N12 C16 10.5(5) 1_655 . . . ?
N23 Cu N12 C16 -94.2(5) . . . . ?
N22 Cu N13 C17 -164.8(5) . . . . ?
N12 Cu N13 C17 18.6(5) . . . . ?
O11 Cu N13 C17 106.4(5) 1_655 . . . ?
N23 Cu N13 C17 -75.3(5) . . . . ?
N22 Cu N13 C18 15.0(5) . . . . ?
N12 Cu N13 C18 -161.5(5) . . . . ?
O11 Cu N13 C18 -73.7(7) 1_655 . . . ?
N23 Cu N13 C18 104.6(5) . . . . ?
N12 Cu N22 C24 -133(3) . . . . ?
N13 Cu N22 C24 100.7(5) . . . . ?
O11 Cu N22 C24 -108.7(5) 1_655 . . . ?
N23 Cu N22 C24 -3.9(5) . . . . ?
N12 Cu N22 C26 32(3) . . . . ?
N13 Cu N22 C26 -93.6(5) . . . . ?
O11 Cu N22 C26 57.0(5) 1_655 . . . ?
N23 Cu N22 C26 161.9(5) . . . . ?
N22 Cu N23 C27 3.1(5) . . . . ?
N12 Cu N23 C27 179.8(5) . . . . ?
N13 Cu N23 C27 -89.2(5) . . . . ?
O11 Cu N23 C27 89.9(5) 1_655 . . . ?
N22 Cu N23 C28 -164.2(5) . . . . ?
N12 Cu N23 C28 12.5(5) . . . . ?
N13 Cu N23 C28 103.4(5) . . . . ?
O11 Cu N23 C28 -77.4(5) 1_655 . . . ?
Cu O11 C11 O12 -2.3(8) 1_455 . . . ?
Cu O11 C11 C12 178.0(4) 1_455 . . . ?
O12 C11 C12 C13 8.3(9) . . . . ?
O11 C11 C12 C13 -172.0(5) . . . . ?
C11 C12 C13 C17 71.5(7) . . . . ?
C11 C12 C13 C14 -162.4(5) . . . . ?
C15 N11 C14 N12 -0.8(7) . . . . ?
C15 N11 C14 C13 -173.6(5) . . . . ?
C16 N12 C14 N11 0.5(6) . . . . ?
Cu N12 C14 N11 175.7(4) . . . . ?
C16 N12 C14 C13 173.0(5) . . . . ?
Cu N12 C14 C13 -11.9(8) . . . . ?
C17 C13 C14 N11 -153.5(5) . . . . ?
C12 C13 C14 N11 80.8(7) . . . . ?
C17 C13 C14 N12 35.0(8) . . . . ?
C12 C13 C14 N12 -90.7(7) . . . . ?
C14 N11 C15 C16 0.7(7) . . . . ?
N11 C15 C16 N12 -0.4(7) . . . . ?
C14 N12 C16 C15 -0.1(7) . . . . ?
Cu N12 C16 C15 -175.2(4) . . . . ?
C18 N13 C17 N14 -3.1(7) . . . . ?
Cu N13 C17 N14 176.8(4) . . . . ?
C18 N13 C17 C13 180.0(6) . . . . ?
Cu N13 C17 C13 -0.1(8) . . . . ?
C19 N14 C17 N13 3.0(7) . . . . ?
C19 N14 C17 C13 -179.9(6) . . . . ?
C14 C13 C17 N13 -28.4(8) . . . . ?
C12 C13 C17 N13 95.9(7) . . . . ?
C14 C13 C17 N14 155.1(5) . . . . ?
C12 C13 C17 N14 -80.6(7) . . . . ?
C17 N13 C18 C19 2.1(7) . . . . ?
Cu N13 C18 C19 -177.8(4) . . . . ?
C17 N14 C19 C18 -1.6(8) . . . . ?
N13 C18 C19 N14 -0.3(8) . . . . ?
O21 C21 C22 C23 8.4(10) . . . . ?
O22 C21 C22 C23 -173.1(6) . . . . ?
C21 C22 C23 C24 -152.6(6) . . . . ?
C21 C22 C23 C27 78.0(7) . . . . ?
C26 N22 C24 N21 1.7(7) . . . . ?
Cu N22 C24 N21 169.4(4) . . . . ?
C26 N22 C24 C23 177.9(6) . . . . ?
Cu N22 C24 C23 -14.3(9) . . . . ?
C25 N21 C24 N22 -1.7(7) . . . . ?
C25 N21 C24 C23 -178.2(6) . . . . ?
C27 C23 C24 N22 33.1(9) . . . . ?
C22 C23 C24 N22 -94.7(8) . . . . ?
C27 C23 C24 N21 -151.1(6) . . . . ?
C22 C23 C24 N21 81.1(7) . . . . ?
C24 N21 C25 C26 0.9(8) . . . . ?
N21 C25 C26 N22 0.1(8) . . . . ?
C24 N22 C26 C25 -1.1(7) . . . . ?
Cu N22 C26 C25 -169.6(5) . . . . ?
C29 N24 C27 N23 1.2(7) . . . . ?
C29 N24 C27 C23 175.8(5) . . . . ?
C28 N23 C27 N24 -0.6(6) . . . . ?
Cu N23 C27 N24 -170.1(4) . . . . ?
C28 N23 C27 C23 -175.1(5) . . . . ?
Cu N23 C27 C23 15.4(8) . . . . ?
C24 C23 C27 N24 153.2(5) . . . . ?
C22 C23 C27 N24 -79.2(7) . . . . ?
C24 C23 C27 N23 -33.1(8) . . . . ?
C22 C23 C27 N23 94.5(7) . . . . ?
C27 N23 C28 C29 -0.2(7) . . . . ?
Cu N23 C28 C29 169.1(4) . . . . ?
N23 C28 C29 N24 0.9(7) . . . . ?
C27 N24 C29 C28 -1.3(7) . . . . ?
O3 C3 C4 O4 -5.2(17) . . . . ?
C4 C3 C4 O4 178.9(12) 2 . . . ?
O3 C3 C4 C3 175.9(11) . . . 2 ?
C4 C3 C4 C3 0.0 2 . . 2 ?
