#------------------------------------------------------------------------------
#$Date: 2016-05-06 05:07:36 +0300 (Fri, 06 May 2016) $
#$Revision: 182770 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/53/7055373.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_7055373
loop_
_publ_author_name
'Akpan, Ekemini D.'
'Ojwach, Stephen O.'
'Omondi, Bernard'
'Nyamori, Vincent O.'
_publ_section_title
;
 Zn(ii) and Cu(ii) formamidine complexes: structural, kinetics and polymer
 tacticity studies in the ring-opening polymerization of ε-caprolactone
 and lactides
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              3499
_journal_paper_doi               10.1039/C5NJ03159A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C58 H84 Cu2 N4 O8'
_chemical_formula_sum            'C58 H84 Cu2 N4 O8'
_chemical_formula_weight         364.12
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-07-16T10:06:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-16 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.965(3)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   15.4331(10)
_cell_length_b                   12.4453(9)
_cell_length_c                   16.2537(11)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     3016.0(4)
_computing_cell_refinement       'SAINT-plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57141
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         1.366
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/HEXANE'
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0392P)²+1.8581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                5067
_reflns_number_total             5593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj03159a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7055371--7055374.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7055373
_shelx_estimated_absorpt_t_min   0.772
_shelx_estimated_absorpt_t_max   0.783
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_calc_flag
C1 C 0.30171(10) 0.63800(14) 0.12327(11) 0.0285(3) Uani 1 d
C2 C 0.31386(11) 0.58984(15) 0.20338(11) 0.0335(4) Uani 1 d
C3 C 0.31096(14) 0.65552(18) 0.27208(12) 0.0443(5) Uani 1 d
H3 H 0.3173 0.6242 0.3266 0.053 Uiso 1 calc
C4 C 0.29914(15) 0.76482(19) 0.26255(14) 0.0499(5) Uani 1 d
H4 H 0.296 0.8081 0.3099 0.06 Uiso 1 calc
C5 C 0.29191(14) 0.81114(16) 0.18445(13) 0.0441(5) Uani 1 d
H5 H 0.2858 0.8869 0.1789 0.053 Uiso 1 calc
C6 C 0.29328(12) 0.74992(15) 0.11326(12) 0.0340(4) Uani 1 d
C7 C 0.28500(14) 0.80327(15) 0.02763(13) 0.0396(4) Uani 1 d
H7 H 0.3018 0.7489 -0.0109 0.047 Uiso 1 calc
C8 C 0.18848(18) 0.8375(3) -0.01255(17) 0.0693(7) Uani 1 d
H8A H 0.1847 0.8717 -0.0677 0.104 Uiso 1 calc
H8B H 0.1693 0.8886 0.0251 0.104 Uiso 1 calc
H8C H 0.1494 0.7742 -0.0209 0.104 Uiso 1 calc
C9 C 0.34901(19) 0.8981(2) 0.03480(17) 0.0623(6) Uani 1 d
H9A H 0.342 0.9304 -0.0215 0.094 Uiso 1 calc
H9B H 0.4109 0.8731 0.0568 0.094 Uiso 1 calc
H9C H 0.3353 0.9517 0.0737 0.094 Uiso 1 calc
C10 C 0.33092(13) 0.46979(15) 0.21642(12) 0.0382(4) Uani 1 d
H10 H 0.3431 0.4408 0.1631 0.046 Uiso 1 calc
C11 C 0.24910(16) 0.4118(2) 0.22925(18) 0.0598(6) Uani 1 d
H11A H 0.2622 0.3348 0.2372 0.09 Uiso 1 calc
H11B H 0.1986 0.4224 0.1791 0.09 Uiso 1 calc
H11C H 0.2336 0.4406 0.2797 0.09 Uiso 1 calc
C12 C 0.41393(17) 0.4470(2) 0.28946(17) 0.0607(6) Uani 1 d
H12A H 0.4656 0.4853 0.2793 0.091 Uiso 1 calc
H12B H 0.4261 0.3696 0.2926 0.091 Uiso 1 calc
H12C H 0.4031 0.4714 0.3433 0.091 Uiso 1 calc
C13 C 0.22326(11) 0.52664(13) 0.01798(11) 0.0283(4) Uani 1 d
H13 H 0.1756 0.5421 0.0432 0.034 Uiso 1 calc
C14 C 0.11837(11) 0.41224(15) -0.07945(11) 0.0324(4) Uani 1 d
C15 C 0.10066(13) 0.31346(16) -0.04672(12) 0.0375(4) Uani 1 d
C16 C 0.01346(14) 0.27440(18) -0.07224(14) 0.0469(5) Uani 1 d
H16 H -0.0009 0.2082 -0.0498 0.056 Uiso 1 calc
C17 C -0.05224(13) 0.33009(18) -0.12937(15) 0.0493(5) Uani 1 d
H17 H -0.1118 0.3029 -0.145 0.059 Uiso 1 calc
C18 C -0.03278(13) 0.42420(19) -0.16399(15) 0.0504(5) Uani 1 d
H18 H -0.0785 0.4604 -0.205 0.061 Uiso 1 calc
C19 C 0.05390(13) 0.46832(15) -0.13988(14) 0.0417(5) Uani 1 d
C20 C 0.07589(16) 0.5695(2) -0.18216(18) 0.0596(6) Uani 1 d
H20 H 0.1354 0.5959 -0.1477 0.071 Uiso 1 calc
C21 C 0.0089(3) 0.6588(2) -0.1856(2) 0.0881(10) Uani 1 d
H21A H 0.027 0.7219 -0.2132 0.132 Uiso 1 calc
H21B H 0.0067 0.6776 -0.1276 0.132 Uiso 1 calc
H21C H -0.0506 0.6349 -0.2182 0.132 Uiso 1 calc
C22 C 0.0857(3) 0.5430(3) -0.2704(3) 0.1010(13) Uani 1 d
H22A H 0.1002 0.6086 -0.2974 0.151 Uiso 1 calc
H22B H 0.0293 0.5129 -0.3049 0.151 Uiso 1 calc
H22C H 0.134 0.4904 -0.2658 0.151 Uiso 1 calc
C23 C 0.17637(16) 0.24611(18) 0.00779(14) 0.0520(5) Uani 1 d
H23 H 0.2213 0.2965 0.0433 0.062 Uiso 1 calc
C24 C 0.2223(2) 0.1858(2) -0.0515(2) 0.0772(8) Uani 1 d
H24A H 0.2717 0.1424 -0.0174 0.116 Uiso 1 calc
H24B H 0.2459 0.2375 -0.0856 0.116 Uiso 1 calc
H24C H 0.1787 0.1387 -0.0893 0.116 Uiso 1 calc
C25 C 0.1477(2) 0.1686(3) 0.0674(2) 0.0831(9) Uani 1 d
H25A H 0.2 0.1288 0.1002 0.125 Uiso 1 calc
H25B H 0.1035 0.1181 0.0343 0.125 Uiso 1 calc
H25C H 0.1208 0.2087 0.1065 0.125 Uiso 1 calc
C26 C 0.48020(12) 0.31414(15) 0.05369(12) 0.0363(4) Uani 1 d
C27 C 0.46825(16) 0.20291(19) 0.08609(19) 0.0635(7) Uani 1 d
H27A H 0.5196 0.158 0.0833 0.095 Uiso 1 calc
H27B H 0.413 0.171 0.0508 0.095 Uiso 1 calc
H27C H 0.4644 0.2075 0.1452 0.095 Uiso 1 calc
C28 C 0.58691(12) 0.56087(15) 0.14721(11) 0.0322(4) Uani 1 d
C29 C 0.63770(15) 0.60183(19) 0.23301(13) 0.0483(5) Uani 1 d
H29A H 0.702 0.5895 0.2407 0.072 Uiso 1 calc
H29B H 0.6176 0.5638 0.2776 0.072 Uiso 1 calc
H29C H 0.6266 0.679 0.2368 0.072 Uiso 1 calc
N1 N 0.29913(9) 0.57197(11) 0.05020(9) 0.0262(3) Uani 1 d
N2 N 0.20617(10) 0.45943(12) -0.04824(10) 0.0343(3) Uani 1 d
H2 H 0.2489 0.4437 -0.0731 0.041 Uiso 1 calc
O1 O 0.50391(9) 0.57042(13) 0.12761(8) 0.0442(3) Uani 1 d
O2 O 0.45050(9) 0.66932(11) -0.02933(10) 0.0450(3) Uani 1 d
O3 O 0.42015(9) 0.38167(11) 0.05349(10) 0.0456(3) Uani 1 d
O4 O 0.36794(9) 0.48053(12) -0.10120(8) 0.0410(3) Uani 1 d
Cu1 Cu 0.42328(2) 0.53168(2) 0.01660(2) 0.02846(8) Uani 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 0 '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 0.006 '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
C2 C1 C6 121.19(16) . .
C2 C1 N1 119.48(15) . .
C6 C1 N1 119.32(16) . .
C3 C2 C1 117.99(18) . .
C3 C2 C10 120.28(17) . .
C1 C2 C10 121.73(16) . .
C4 C3 C2 121.35(19) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C5 C4 C3 119.75(19) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 121.65(19) . .
C4 C5 H5 119.2 . .
C6 C5 H5 119.2 . .
C5 C6 C1 117.90(18) . .
C5 C6 C7 120.53(17) . .
C1 C6 C7 121.57(16) . .
C6 C7 C9 111.67(17) . .
C6 C7 C8 110.89(18) . .
C9 C7 C8 111.0(2) . .
C6 C7 H7 107.7 . .
C9 C7 H7 107.7 . .
C8 C7 H7 107.7 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C2 111.50(17) . .
C11 C10 C12 111.41(19) . .
C2 C10 C12 111.71(17) . .
C11 C10 H10 107.3 . .
C2 C10 H10 107.3 . .
C12 C10 H10 107.3 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 N2 125.04(16) . .
N1 C13 H13 117.5 . .
N2 C13 H13 117.5 . .
C19 C14 C15 122.45(17) . .
C19 C14 N2 118.63(17) . .
C15 C14 N2 118.91(16) . .
C16 C15 C14 117.69(18) . .
C16 C15 C23 121.31(19) . .
C14 C15 C23 120.72(17) . .
C17 C16 C15 121.0(2) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C18 C17 C16 120.59(19) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 121.0(2) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C14 C19 C18 117.17(19) . .
C14 C19 C20 122.28(18) . .
C18 C19 C20 120.48(19) . .
C21 C20 C19 113.4(2) . .
C21 C20 C22 111.1(3) . .
C19 C20 C22 109.7(2) . .
C21 C20 H20 107.5 . .
C19 C20 H20 107.5 . .
C22 C20 H20 107.5 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C25 C23 C15 114.6(2) . .
C25 C23 C24 110.5(2) . .
C15 C23 C24 108.33(19) . .
C25 C23 H23 107.7 . .
C15 C23 H23 107.7 . .
C24 C23 H23 107.7 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O2 C26 O3 125.65(17) 3_665 .
O2 C26 C27 116.96(18) 3_665 .
O3 C26 C27 117.39(17) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O1 C28 O4 125.43(17) . 3_665
O1 C28 C29 117.50(17) . .
O4 C28 C29 117.08(17) 3_665 .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C13 N1 C1 114.62(14) . .
C13 N1 Cu1 124.37(11) . .
C1 N1 Cu1 119.98(10) . .
C13 N2 C14 120.70(15) . .
C13 N2 H2 119.6 . .
C14 N2 H2 119.6 . .
C28 O1 Cu1 125.23(12) . .
C26 O2 Cu1 123.40(12) 3_665 .
C26 O3 Cu1 124.23(12) . .
C28 O4 Cu1 122.53(12) 3_665 .
O2 Cu1 O3 166.53(6) . .
O2 Cu1 O1 89.32(7) . .
O3 Cu1 O1 90.71(7) . .
O2 Cu1 O4 89.66(6) . .
O3 Cu1 O4 87.21(6) . .
O1 Cu1 O4 166.70(5) . .
O2 Cu1 N1 100.55(5) . .
O3 Cu1 N1 92.84(5) . .
O1 Cu1 N1 95.88(5) . .
O4 Cu1 N1 97.35(5) . .
O2 Cu1 Cu1 83.85(4) . 3_665
O3 Cu1 Cu1 82.79(4) . 3_665
O1 Cu1 Cu1 82.79(4) . 3_665
O4 Cu1 Cu1 83.92(4) . 3_665
N1 Cu1 Cu1 175.40(4) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.401(2) .
C1 C6 1.404(3) .
C1 N1 1.436(2) .
C2 C3 1.394(3) .
C2 C10 1.522(3) .
C3 C4 1.376(3) .
C3 H3 0.95 .
C4 C5 1.372(3) .
C4 H4 0.95 .
C5 C6 1.390(3) .
C5 H5 0.95 .
C6 C7 1.517(3) .
C7 C9 1.524(3) .
C7 C8 1.525(3) .
C7 H7 1 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 C11 1.515(3) .
C10 C12 1.532(3) .
C10 H10 1 .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 N1 1.283(2) .
C13 N2 1.335(2) .
C13 H13 0.95 .
C14 C19 1.392(3) .
C14 C15 1.394(3) .
C14 N2 1.443(2) .
C15 C16 1.390(3) .
C15 C23 1.523(3) .
C16 C17 1.373(3) .
C16 H16 0.95 .
C17 C18 1.366(3) .
C17 H17 0.95 .
C18 C19 1.405(3) .
C18 H18 0.95 .
C19 C20 1.514(3) .
C20 C21 1.510(4) .
C20 C22 1.516(5) .
C20 H20 1 .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 C25 1.513(4) .
C23 C24 1.532(4) .
C23 H23 1 .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 O2 1.250(2) 3_665
C26 O3 1.250(2) .
C26 C27 1.509(3) .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 O1 1.243(2) .
C28 O4 1.257(2) 3_665
C28 C29 1.501(3) .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
N1 Cu1 2.1821(13) .
N2 H2 0.88 .
O1 Cu1 1.9690(13) .
O2 C26 1.250(2) 3_665
O2 Cu1 1.9569(14) .
O3 Cu1 1.9654(14) .
O4 C28 1.257(2) 3_665
O4 Cu1 1.9891(13) .
Cu1 Cu1 2.6796(4) 3_665
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
N2 H2 O4 0.88 2.06 2.855(2) 150
N2 H2 O4 0.88 2.06 2.855(2) 150
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
C6 C1 C2 C3 4.5(3) .
N1 C1 C2 C3 -176.43(16) .
C6 C1 C2 C10 -174.78(16) .
N1 C1 C2 C10 4.3(2) .
C1 C2 C3 C4 -1.8(3) .
C10 C2 C3 C4 177.43(19) .
C2 C3 C4 C5 -1.4(3) .
C3 C4 C5 C6 2.1(3) .
C4 C5 C6 C1 0.5(3) .
C4 C5 C6 C7 179.90(19) .
C2 C1 C6 C5 -3.8(3) .
N1 C1 C6 C5 177.10(16) .
C2 C1 C6 C7 176.75(16) .
N1 C1 C6 C7 -2.3(2) .
C5 C6 C7 C9 48.9(3) .
C1 C6 C7 C9 -131.7(2) .
C5 C6 C7 C8 -75.5(2) .
C1 C6 C7 C8 103.9(2) .
C3 C2 C10 C11 74.4(2) .
C1 C2 C10 C11 -106.3(2) .
C3 C2 C10 C12 -51.0(3) .
C1 C2 C10 C12 128.3(2) .
C19 C14 C15 C16 -4.1(3) .
N2 C14 C15 C16 174.44(17) .
C19 C14 C15 C23 169.80(19) .
N2 C14 C15 C23 -11.6(3) .
C14 C15 C16 C17 1.6(3) .
C23 C15 C16 C17 -172.3(2) .
C15 C16 C17 C18 1.5(3) .
C16 C17 C18 C19 -2.3(3) .
C15 C14 C19 C18 3.4(3) .
N2 C14 C19 C18 -175.18(18) .
C15 C14 C19 C20 -173.4(2) .
N2 C14 C19 C20 8.0(3) .
C17 C18 C19 C14 -0.1(3) .
C17 C18 C19 C20 176.7(2) .
C14 C19 C20 C21 -134.2(3) .
C18 C19 C20 C21 49.1(3) .
C14 C19 C20 C22 100.9(3) .
C18 C19 C20 C22 -75.8(3) .
C16 C15 C23 C25 -30.5(3) .
C14 C15 C23 C25 155.8(2) .
C16 C15 C23 C24 93.3(3) .
C14 C15 C23 C24 -80.4(3) .
N2 C13 N1 C1 -177.85(16) .
N2 C13 N1 Cu1 -9.5(2) .
C2 C1 N1 C13 80.9(2) .
C6 C1 N1 C13 -99.97(19) .
C2 C1 N1 Cu1 -87.94(17) .
C6 C1 N1 Cu1 91.16(16) .
N1 C13 N2 C14 179.73(17) .
C19 C14 N2 C13 87.5(2) .
C15 C14 N2 C13 -91.2(2) .
O4 C28 O1 Cu1 -4.3(3) 3_665
C29 C28 O1 Cu1 175.90(14) .
O2 C26 O3 Cu1 -1.4(3) 3_665
C27 C26 O3 Cu1 178.55(16) .
