#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:03:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179522 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341986.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_4341986
loop_
_publ_author_name
'Boiocchi, Massimo'
'Licchelli, Maurizio'
'Milani, Michele'
'Poggi, Antonio'
'Sacchi, Donatella'
_publ_contact_author
;
  Maurizio Licchelli
  Dipartimento di Chimica Generale
  University of Pavia
  via Taramelli 12, I-27100 Pavia, ITALY
;
_publ_section_title
;
 Oxo-anion recognition by mono- and bisurea pendant-arm macrocyclic
 complexes.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              47
_journal_page_last               58
_journal_paper_doi               10.1021/ic501527k
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'2 (C26 H40 Cu N12 O6), 2 (C4 H4 O4), 4 (C3 H7 N O)'
_chemical_formula_sum            'C72 H116 Cu2 N28 O24'
_chemical_formula_weight         1885.02
_chemical_name_common
;
bis((3,10-bis(2-(3-(4-nitrophenyl)urea)ethyl)-1,3,5,8,10,12-hexa-
azacyclotetradecane)-copper(ii)) bis(succinate) dimethylformamide tetra-solvate
;
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.6312(18)
_cell_angle_beta                 93.5590(18)
_cell_angle_gamma                101.924(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3285(9)
_cell_length_b                   12.5500(12)
_cell_length_c                   18.9817(18)
_cell_measurement_reflns_used    6320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2166.2(4)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15742
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            VIOLET
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7592
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.7116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                6306
_reflns_number_total             7592
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic501527k_si_002.cif
_cod_data_source_block           '[3]_C4H4O4_DMF'
_cod_depositor_comments
'Adding full bibliography for 4341984--4341986.cif.'
_cod_database_code               4341986
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
Cu1 Cu 0.5000 0.5000 0.0000 0.03290(11) Uani 1 2 d S
Cu2 Cu 0.5000 0.5000 0.5000 0.03316(11) Uani 1 2 d S
C1 C 0.6385(3) 0.33173(18) -0.04488(12) 0.0451(5) Uani 1 1 d .
H1A H 0.6339 0.3420 -0.0952 0.054 Uiso 1 1 calc R
H1B H 0.6584 0.2600 -0.0377 0.054 Uiso 1 1 calc R
C2 C 0.3680(2) 0.27733(17) -0.05989(11) 0.0397(5) Uani 1 1 d .
H2A H 0.3643 0.3058 -0.1065 0.048 Uiso 1 1 calc R
H2B H 0.3750 0.2014 -0.0654 0.048 Uiso 1 1 calc R
C3 C 0.1900(2) 0.38738(18) -0.03426(12) 0.0436(5) Uani 1 1 d .
H3A H 0.0878 0.3786 -0.0239 0.052 Uiso 1 1 calc R
H3B H 0.1982 0.4074 -0.0828 0.052 Uiso 1 1 calc R
C4 C 0.2412(3) 0.58145(18) 0.00705(14) 0.0484(6) Uani 1 1 d .
H4A H 0.1487 0.5813 0.0278 0.058 Uiso 1 1 calc R
H4B H 0.2297 0.5962 -0.0425 0.058 Uiso 1 1 calc R
C5 C 0.1207(3) 0.18719(19) -0.02768(12) 0.0495(6) Uani 1 1 d .
H5A H 0.1624 0.1236 -0.0364 0.059 Uiso 1 1 calc R
H5B H 0.0482 0.1891 -0.0663 0.059 Uiso 1 1 calc R
C6 C 0.0467(3) 0.1778(2) 0.04106(13) 0.0573(6) Uani 1 1 d .
H6A H -0.0107 0.2336 0.0458 0.069 Uiso 1 1 calc R
H6B H -0.0193 0.1070 0.0413 0.069 Uiso 1 1 calc R
C7 C 0.1415(3) 0.1306(2) 0.15625(12) 0.0481(6) Uani 1 1 d .
C8 C 0.2924(2) 0.09778(17) 0.26189(11) 0.0409(5) Uani 1 1 d .
C9 C 0.1807(3) 0.0301(2) 0.29455(12) 0.0508(6) Uani 1 1 d .
H9 H 0.0830 0.0242 0.2784 0.061 Uiso 1 1 calc R
C10 C 0.2158(3) -0.0279(2) 0.35068(12) 0.0524(6) Uani 1 1 d .
H10 H 0.1417 -0.0730 0.3725 0.063 Uiso 1 1 calc R
C11 C 0.3606(3) -0.01922(19) 0.37462(11) 0.0451(5) Uani 1 1 d .
C12 C 0.4724(3) 0.05103(18) 0.34587(12) 0.0443(5) Uani 1 1 d .
H12 H 0.5694 0.0586 0.3637 0.053 Uiso 1 1 calc R
C13 C 0.4372(3) 0.10976(18) 0.29014(12) 0.0433(5) Uani 1 1 d .
H13 H 0.5115 0.1585 0.2709 0.052 Uiso 1 1 calc R
C14 C 0.7360(2) 0.39990(18) 0.47336(12) 0.0412(5) Uani 1 1 d .
H14A H 0.7593 0.3835 0.5217 0.049 Uiso 1 1 calc R
H14B H 0.8189 0.3942 0.4460 0.049 Uiso 1 1 calc R
C15 C 0.8187(2) 0.59454(18) 0.51291(12) 0.0423(5) Uani 1 1 d .
H15A H 0.8211 0.5783 0.5624 0.051 Uiso 1 1 calc R
H15B H 0.9149 0.5945 0.4962 0.051 Uiso 1 1 calc R
C16 C 0.6681(2) 0.72183(18) 0.54867(11) 0.0400(5) Uani 1 1 d .
H16A H 0.6705 0.7995 0.5524 0.048 Uiso 1 1 calc R
H16B H 0.6841 0.6981 0.5959 0.048 Uiso 1 1 calc R
C17 C 0.4002(2) 0.67953(17) 0.55766(11) 0.0384(5) Uani 1 1 d .
H17A H 0.3868 0.7539 0.5548 0.046 Uiso 1 1 calc R
H17B H 0.4198 0.6665 0.6070 0.046 Uiso 1 1 calc R
C18 C 0.9102(3) 0.79221(19) 0.50497(13) 0.0486(6) Uani 1 1 d .
H18A H 0.9924 0.7661 0.4868 0.058 Uiso 1 1 calc R
H18B H 0.9390 0.8218 0.5531 0.058 Uiso 1 1 calc R
C19 C 0.8749(3) 0.88150(18) 0.46011(12) 0.0461(5) Uani 1 1 d .
H19A H 0.8100 0.9199 0.4841 0.055 Uiso 1 1 calc R
H19B H 0.9645 0.9335 0.4529 0.055 Uiso 1 1 calc R
C20 C 0.7739(3) 0.89911(19) 0.34095(11) 0.0435(5) Uani 1 1 d .
C21 C 0.6036(3) 0.89026(17) 0.23484(11) 0.0401(5) Uani 1 1 d .
C22 C 0.6868(3) 0.96922(18) 0.19585(12) 0.0465(5) Uani 1 1 d .
H22 H 0.7871 0.9932 0.2072 0.056 Uiso 1 1 calc R
C23 C 0.6179(3) 1.01137(19) 0.14008(12) 0.0498(6) Uani 1 1 d .
H23 H 0.6717 1.0644 0.1139 0.060 Uiso 1 1 calc R
C24 C 0.4698(3) 0.97475(18) 0.12345(11) 0.0455(5) Uani 1 1 d .
C25 C 0.3864(3) 0.89492(18) 0.16035(12) 0.0461(5) Uani 1 1 d .
H25 H 0.2866 0.8702 0.1480 0.055 Uiso 1 1 calc R
C26 C 0.4543(3) 0.85297(18) 0.21557(11) 0.0435(5) Uani 1 1 d .
H26 H 0.3997 0.7987 0.2406 0.052 Uiso 1 1 calc R
N1 N 0.49773(19) 0.34040(13) -0.01623(8) 0.0331(4) Uani 1 1 d D
H1N H 0.495(2) 0.3130(17) 0.0289(7) 0.040 Uiso 1 1 d D
N2 N 0.2372(2) 0.28601(14) -0.02571(9) 0.0405(4) Uani 1 1 d .
N3 N 0.28157(19) 0.47450(14) 0.01381(9) 0.0358(4) Uani 1 1 d D
H3N H 0.272(2) 0.4519(18) 0.0602(6) 0.043 Uiso 1 1 d D
N4 N 0.1573(2) 0.19057(17) 0.09955(10) 0.0503(5) Uani 1 1 d D
H4N H 0.2511(16) 0.2351(18) 0.0934(14) 0.060 Uiso 1 1 d D
N5 N 0.2670(2) 0.15359(16) 0.20291(10) 0.0458(5) Uani 1 1 d D
H5N H 0.345(2) 0.2049(16) 0.1866(13) 0.055 Uiso 1 1 d D
N6 N 0.3937(3) -0.08741(18) 0.43086(11) 0.0570(5) Uani 1 1 d .
N7 N 0.70707(18) 0.51113(14) 0.47167(9) 0.0340(4) Uani 1 1 d D
H7N H 0.707(2) 0.5310(17) 0.4248(6) 0.041 Uiso 1 1 d D
N8 N 0.78337(19) 0.70040(14) 0.50514(9) 0.0385(4) Uani 1 1 d .
N9 N 0.52387(19) 0.66288(14) 0.51658(8) 0.0331(4) Uani 1 1 d D
H9N H 0.510(2) 0.6845(17) 0.4705(6) 0.040 Uiso 1 1 d D
N10 N 0.8046(2) 0.83370(16) 0.39259(10) 0.0467(5) Uani 1 1 d D
H10N H 0.730(2) 0.7709(14) 0.3968(13) 0.056 Uiso 1 1 d D
N11 N 0.6636(2) 0.84407(15) 0.29193(10) 0.0454(5) Uani 1 1 d D
H11N H 0.602(2) 0.7856(15) 0.3115(12) 0.055 Uiso 1 1 d D
N12 N 0.3965(3) 1.01916(19) 0.06458(11) 0.0591(6) Uani 1 1 d .
O1 O 0.0307(2) 0.06366(18) 0.16534(10) 0.0777(6) Uani 1 1 d .
O2 O 0.2908(3) -0.1432(2) 0.45852(12) 0.0907(7) Uani 1 1 d .
O3 O 0.5229(2) -0.08757(16) 0.44832(10) 0.0661(5) Uani 1 1 d .
O4 O 0.83726(19) 0.99368(13) 0.33762(9) 0.0575(4) Uani 1 1 d .
O5 O 0.4657(3) 1.10046(16) 0.03939(10) 0.0718(6) Uani 1 1 d .
O6 O 0.2717(3) 0.97244(19) 0.04295(11) 0.0829(6) Uani 1 1 d .
C27 C 0.5017(2) 0.41345(17) 0.16243(10) 0.0340(4) Uani 1 1 d .
C28 C 0.4885(2) 0.43786(17) 0.24095(10) 0.0375(5) Uani 1 1 d .
H28A H 0.4067 0.3852 0.2564 0.045 Uiso 1 1 calc R
H28B H 0.5770 0.4279 0.2671 0.045 Uiso 1 1 calc R
C29 C 0.4658(2) 0.55131(17) 0.25943(10) 0.0380(5) Uani 1 1 d .
H29A H 0.3749 0.5601 0.2350 0.046 Uiso 1 1 calc R
H29B H 0.5452 0.6039 0.2421 0.046 Uiso 1 1 calc R
C30 C 0.4595(2) 0.57747(17) 0.33808(10) 0.0339(4) Uani 1 1 d .
O7 O 0.5508(2) 0.49142(13) 0.12625(7) 0.0515(4) Uani 1 1 d .
O8 O 0.46651(18) 0.31544(12) 0.13921(7) 0.0454(4) Uani 1 1 d .
O9 O 0.41380(19) 0.50156(12) 0.37605(7) 0.0460(4) Uani 1 1 d .
O10 O 0.4982(2) 0.67624(12) 0.36023(7) 0.0496(4) Uani 1 1 d .
C31 C 0.0793(5) 0.3994(4) 0.1941(3) 0.1118(14) Uani 1 1 d .
H31 H 0.1717 0.4105 0.2180 0.134 Uiso 1 1 calc R
C32 C -0.1700(5) 0.3096(5) 0.1930(3) 0.1349(18) Uani 1 1 d .
H32A H -0.1889 0.3692 0.1664 0.202 Uiso 1 1 calc R
H32B H -0.2394 0.2952 0.2284 0.202 Uiso 1 1 calc R
H32C H -0.1795 0.2458 0.1618 0.202 Uiso 1 1 calc R
C33 C -0.0003(7) 0.2920(5) 0.2917(2) 0.145(2) Uani 1 1 d .
H33A H 0.0969 0.3252 0.3113 0.218 Uiso 1 1 calc R
H33B H -0.0085 0.2147 0.2845 0.218 Uiso 1 1 calc R
H33C H -0.0708 0.3060 0.3237 0.218 Uiso 1 1 calc R
N13 N -0.0278(3) 0.3369(2) 0.22545(12) 0.0616(6) Uani 1 1 d .
O11 O 0.0751(4) 0.4426(3) 0.14098(19) 0.1399(14) Uani 1 1 d .
C34 C 0.8620(4) 0.5936(3) 0.28695(19) 0.0899(11) Uani 1 1 d .
H34 H 0.7839 0.5968 0.2547 0.108 Uiso 1 1 calc R
C35 C 1.1126(4) 0.6555(4) 0.3250(3) 0.1211(16) Uani 1 1 d .
H35A H 1.1068 0.7018 0.3660 0.182 Uiso 1 1 calc R
H35B H 1.2016 0.6831 0.3030 0.182 Uiso 1 1 calc R
H35C H 1.1125 0.5829 0.3390 0.182 Uiso 1 1 calc R
C36 C 1.0078(6) 0.7217(4) 0.2171(2) 0.135(2) Uani 1 1 d .
H36A H 0.9154 0.7137 0.1901 0.203 Uiso 1 1 calc R
H36B H 1.0785 0.7004 0.1878 0.203 Uiso 1 1 calc R
H36C H 1.0417 0.7965 0.2341 0.203 Uiso 1 1 calc R
N14 N 0.9898(3) 0.6534(2) 0.27638(11) 0.0630(6) Uani 1 1 d .
O12 O 0.8361(3) 0.5340(2) 0.33548(13) 0.1076(9) 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
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
N1 Cu1 N1 180.0 2_665 .
N1 Cu1 N3 86.34(7) 2_665 .
N1 Cu1 N3 93.66(7) . .
N1 Cu1 N3 93.66(7) 2_665 2_665
N1 Cu1 N3 86.34(7) . 2_665
N3 Cu1 N3 180.00(9) . 2_665
N1 Cu1 O7 88.76(6) 2_665 .
N1 Cu1 O7 91.24(6) . .
N3 Cu1 O7 89.82(7) . .
N3 Cu1 O7 90.18(7) 2_665 .
N1 Cu1 O7 91.24(6) 2_665 2_665
N1 Cu1 O7 88.76(6) . 2_665
N3 Cu1 O7 90.18(7) . 2_665
N3 Cu1 O7 89.82(7) 2_665 2_665
O7 Cu1 O7 180.00(7) . 2_665
N7 Cu2 N7 180.000(1) 2_666 .
N7 Cu2 N9 86.37(7) 2_666 .
N7 Cu2 N9 93.63(7) . .
N7 Cu2 N9 93.63(7) 2_666 2_666
N7 Cu2 N9 86.37(7) . 2_666
N9 Cu2 N9 180.0 . 2_666
N1 C1 C4 108.43(17) . 2_665
N1 C1 H1A 110.0 . .
C4 C1 H1A 110.0 2_665 .
N1 C1 H1B 110.0 . .
C4 C1 H1B 110.0 2_665 .
H1A C1 H1B 108.4 . .
N2 C2 N1 109.00(16) . .
N2 C2 H2A 109.9 . .
N1 C2 H2A 109.9 . .
N2 C2 H2B 109.9 . .
N1 C2 H2B 109.9 . .
H2A C2 H2B 108.3 . .
N2 C3 N3 110.03(17) . .
N2 C3 H3A 109.7 . .
N3 C3 H3A 109.7 . .
N2 C3 H3B 109.7 . .
N3 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
N3 C4 C1 108.52(18) . 2_665
N3 C4 H4A 110.0 . .
C1 C4 H4A 110.0 2_665 .
N3 C4 H4B 110.0 . .
C1 C4 H4B 110.0 2_665 .
H4A C4 H4B 108.4 . .
N2 C5 C6 111.28(19) . .
N2 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
N2 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
N4 C6 C5 109.4(2) . .
N4 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
N4 C6 H6B 109.8 . .
C5 C6 H6B 109.8 . .
H6A C6 H6B 108.2 . .
O1 C7 N4 123.6(2) . .
O1 C7 N5 124.4(2) . .
N4 C7 N5 112.0(2) . .
N5 C8 C13 118.1(2) . .
N5 C8 C9 123.3(2) . .
C13 C8 C9 118.5(2) . .
C10 C9 C8 119.8(2) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 120.2(2) . .
C9 C10 H10 119.9 . .
C11 C10 H10 119.9 . .
C12 C11 C10 121.3(2) . .
C12 C11 N6 120.3(2) . .
C10 C11 N6 118.4(2) . .
C11 C12 C13 118.4(2) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C12 C13 C8 121.5(2) . .
C12 C13 H13 119.2 . .
C8 C13 H13 119.2 . .
N7 C14 C17 108.11(17) . 2_666
N7 C14 H14A 110.1 . .
C17 C14 H14A 110.1 2_666 .
N7 C14 H14B 110.1 . .
C17 C14 H14B 110.1 2_666 .
H14A C14 H14B 108.4 . .
N8 C15 N7 109.26(17) . .
N8 C15 H15A 109.8 . .
N7 C15 H15A 109.8 . .
N8 C15 H15B 109.8 . .
N7 C15 H15B 109.8 . .
H15A C15 H15B 108.3 . .
N8 C16 N9 109.56(16) . .
N8 C16 H16A 109.8 . .
N9 C16 H16A 109.8 . .
N8 C16 H16B 109.8 . .
N9 C16 H16B 109.8 . .
H16A C16 H16B 108.2 . .
N9 C17 C14 107.65(16) . 2_666
N9 C17 H17A 110.2 . .
C14 C17 H17A 110.2 2_666 .
N9 C17 H17B 110.2 . .
C14 C17 H17B 110.2 2_666 .
H17A C17 H17B 108.5 . .
N8 C18 C19 111.47(18) . .
N8 C18 H18A 109.3 . .
C19 C18 H18A 109.3 . .
N8 C18 H18B 109.3 . .
C19 C18 H18B 109.3 . .
H18A C18 H18B 108.0 . .
N10 C19 C18 109.39(19) . .
N10 C19 H19A 109.8 . .
C18 C19 H19A 109.8 . .
N10 C19 H19B 109.8 . .
C18 C19 H19B 109.8 . .
H19A C19 H19B 108.2 . .
O4 C20 N10 124.0(2) . .
O4 C20 N11 124.3(2) . .
N10 C20 N11 111.67(19) . .
N11 C21 C26 117.51(19) . .
N11 C21 C22 123.0(2) . .
C26 C21 C22 119.5(2) . .
C23 C22 C21 119.1(2) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C24 C23 C22 120.0(2) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 121.7(2) . .
C23 C24 N12 120.1(2) . .
C25 C24 N12 118.1(2) . .
C26 C25 C24 118.5(2) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C25 C26 C21 121.2(2) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
C1 N1 C2 113.22(16) . .
C1 N1 Cu1 107.16(13) . .
C2 N1 Cu1 114.83(13) . .
C1 N1 H1N 108.6(14) . .
C2 N1 H1N 107.6(14) . .
Cu1 N1 H1N 105.0(14) . .
C2 N2 C3 114.78(17) . .
C2 N2 C5 116.95(18) . .
C3 N2 C5 116.34(19) . .
C4 N3 C3 113.08(17) . .
C4 N3 Cu1 105.80(13) . .
C3 N3 Cu1 114.24(13) . .
C4 N3 H3N 110.7(14) . .
C3 N3 H3N 107.2(14) . .
Cu1 N3 H3N 105.5(14) . .
C7 N4 C6 123.1(2) . .
C7 N4 H4N 118.7(16) . .
C6 N4 H4N 117.3(16) . .
C8 N5 C7 126.31(19) . .
C8 N5 H5N 119.3(15) . .
C7 N5 H5N 113.6(15) . .
O2 N6 O3 122.7(2) . .
O2 N6 C11 118.3(2) . .
O3 N6 C11 119.0(2) . .
C15 N7 C14 113.85(16) . .
C15 N7 Cu2 114.94(13) . .
C14 N7 Cu2 106.18(12) . .
C15 N7 H7N 106.7(14) . .
C14 N7 H7N 108.2(14) . .
Cu2 N7 H7N 106.6(14) . .
C15 N8 C16 114.18(17) . .
C15 N8 C18 115.44(18) . .
C16 N8 C18 114.23(18) . .
C16 N9 C17 113.21(16) . .
C16 N9 Cu2 115.89(13) . .
C17 N9 Cu2 106.16(12) . .
C16 N9 H9N 109.7(14) . .
C17 N9 H9N 109.4(14) . .
Cu2 N9 H9N 101.7(14) . .
C20 N10 C19 120.03(19) . .
C20 N10 H10N 114.5(16) . .
C19 N10 H10N 113.1(16) . .
C20 N11 C21 125.21(19) . .
C20 N11 H11N 111.7(16) . .
C21 N11 H11N 117.2(16) . .
O5 N12 O6 124.1(2) . .
O5 N12 C24 117.2(2) . .
O6 N12 C24 118.7(2) . .
O7 C27 O8 124.54(18) . .
O7 C27 C28 117.89(18) . .
O8 C27 C28 117.53(17) . .
C29 C28 C27 114.47(17) . .
C29 C28 H28A 108.6 . .
C27 C28 H28A 108.6 . .
C29 C28 H28B 108.6 . .
C27 C28 H28B 108.6 . .
H28A C28 H28B 107.6 . .
C28 C29 C30 114.50(17) . .
C28 C29 H29A 108.6 . .
C30 C29 H29A 108.6 . .
C28 C29 H29B 108.6 . .
C30 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
O9 C30 O10 124.12(18) . .
O9 C30 C29 118.53(18) . .
O10 C30 C29 117.33(18) . .
C27 O7 Cu1 126.05(13) . .
O11 C31 N13 129.8(5) . .
O11 C31 H31 115.1 . .
N13 C31 H31 115.1 . .
N13 C32 H32A 109.5 . .
N13 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N13 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N13 C33 H33A 109.5 . .
N13 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N13 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 N13 C32 120.5(4) . .
C31 N13 C33 121.3(4) . .
C32 N13 C33 118.1(4) . .
O12 C34 N14 125.5(3) . .
O12 C34 H34 117.3 . .
N14 C34 H34 117.3 . .
N14 C35 H35A 109.5 . .
N14 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N14 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N14 C36 H36A 109.5 . .
N14 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N14 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 N14 C35 120.2(3) . .
C34 N14 C36 120.8(3) . .
C35 N14 C36 118.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.0081(16) 2_665
Cu1 N1 2.0081(16) .
Cu1 N3 2.0317(17) .
Cu1 N3 2.0317(17) 2_665
Cu1 O7 2.4253(15) .
Cu1 O7 2.4253(15) 2_665
Cu2 N7 2.0160(17) 2_666
Cu2 N7 2.0160(17) .
Cu2 N9 2.0177(17) .
Cu2 N9 2.0177(17) 2_666
C1 N1 1.474(3) .
C1 C4 1.512(3) 2_665
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.438(3) .
C2 N1 1.482(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.442(3) .
C3 N3 1.478(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N3 1.476(3) .
C4 C1 1.512(3) 2_665
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N2 1.468(3) .
C5 C6 1.512(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N4 1.448(3) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 O1 1.217(3) .
C7 N4 1.340(3) .
C7 N5 1.395(3) .
C8 N5 1.381(3) .
C8 C13 1.398(3) .
C8 C9 1.398(3) .
C9 C10 1.378(3) .
C9 H9 0.9300 .
C10 C11 1.379(3) .
C10 H10 0.9300 .
C11 C12 1.377(3) .
C11 N6 1.456(3) .
C12 C13 1.378(3) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 N7 1.477(3) .
C14 C17 1.512(3) 2_666
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N8 1.445(3) .
C15 N7 1.472(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N8 1.457(3) .
C16 N9 1.474(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N9 1.476(3) .
C17 C14 1.512(3) 2_666
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N8 1.471(3) .
C18 C19 1.515(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N10 1.447(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O4 1.218(3) .
C20 N10 1.361(3) .
C20 N11 1.389(3) .
C21 N11 1.393(3) .
C21 C26 1.395(3) .
C21 C22 1.397(3) .
C22 C23 1.386(3) .
C22 H22 0.9300 .
C23 C24 1.374(4) .
C23 H23 0.9300 .
C24 C25 1.382(3) .
C24 N12 1.465(3) .
C25 C26 1.372(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
N1 H1N 0.938(9) .
N3 H3N 0.942(9) .
N4 H4N 0.953(10) .
N5 H5N 0.946(10) .
N6 O2 1.227(3) .
N6 O3 1.230(3) .
N7 H7N 0.936(9) .
N9 H9N 0.938(9) .
N10 H10N 0.947(10) .
N11 H11N 0.939(10) .
N12 O5 1.224(3) .
N12 O6 1.226(3) .
C27 O7 1.247(2) .
C27 O8 1.257(2) .
C27 C28 1.525(3) .
C28 C29 1.511(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.521(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O9 1.242(2) .
C30 O10 1.262(2) .
C31 O11 1.169(5) .
C31 N13 1.327(5) .
C31 H31 0.9300 .
C32 N13 1.395(5) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 N13 1.431(5) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 O12 1.218(4) .
C34 N14 1.303(4) .
C34 H34 0.9300 .
C35 N14 1.421(4) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 N14 1.442(4) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
