#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/49/2014925.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_2014925
loop_
_publ_author_name
' Díaz, Jesús García, '
'Kožíšek, Jozef'
'Fronc, Marek'
'Gatial, Anton'
'Svoboda, Ingrid'
'Langer, Vratislav'
_publ_section_title
;Pseudo-merohedrally twinned
 tetrakis(1H-imidazole-κN³)bis(N-nitrocyanamidato-κN)copper(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m180
_journal_page_last               m182
_journal_paper_doi               10.1107/S0108270105004956
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C N3 O2)2 (C3 H4 N2)4]'
_chemical_formula_moiety         'C14 H16 Cu N14 O4'
_chemical_formula_sum            'C14 H16 Cu N14 O4'
_chemical_formula_weight         507.95
_chemical_name_systematic
;
bis(N-nitrocyanamidato-\kN)tetrakis(1H-imidazole-\kN³)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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.17(2)
_cell_angle_beta                 96.65(2)
_cell_angle_gamma                96.86(2)
_cell_formula_units_Z            4
_cell_length_a                   9.841(2)
_cell_length_b                   15.249(3)
_cell_length_c                   15.234(3)
_cell_measurement_reflns_used    1076
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      19.03
_cell_measurement_theta_min      2.40
_cell_volume                     2175.5(8)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'program (reference)?'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      304(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14665
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.18
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
face-indexed (CrysAlis RED; Oxford Diffraction, 2003)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0376
_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)+(0.0360P)²+2.2497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                7962
_reflns_number_total             8693
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq1193.cif
_cod_data_source_block           I
_cod_original_cell_volume        2175.6(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014925
_cod_database_fobs_code          2014925
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
C3 0.8775(3) 0.3811(2) 0.3275(2) 0.0210(7) Uani d . 1 . . C
H3A 0.8006 0.3354 0.3103 0.025 Uiso calc R 1 . . H
C5 1.0048(4) 0.5156(2) 0.3828(3) 0.0246(8) Uani d . 1 . . C
H5A 1.0335 0.5777 0.4099 0.029 Uiso calc R 1 . . H
C6 1.0855(4) 0.4528(2) 0.3495(3) 0.0238(8) Uani d . 1 . . C
H6A 1.1805 0.4650 0.3500 0.029 Uiso calc R 1 . . H
C8 1.1260(4) 0.2465(3) 0.0723(3) 0.0294(8) Uani d . 1 . . C
H8A 1.1997 0.2145 0.0785 0.035 Uiso calc R 1 . . H
C10 0.9717(5) 0.3153(4) 0.0122(3) 0.0454(12) Uani d . 1 . . C
H10A 0.9199 0.3393 -0.0287 0.054 Uiso calc R 1 . . H
C11 0.9532(5) 0.3174(3) 0.0990(3) 0.0376(10) Uani d . 1 . . C
H11A 0.8850 0.3440 0.1287 0.045 Uiso calc R 1 . . H
C13 1.2565(4) 0.1106(2) 0.2058(2) 0.0223(7) Uani d . 1 . . C
H13A 1.3319 0.1494 0.2439 0.027 Uiso calc R 1 . . H
C15 1.1345(4) -0.0055(3) 0.1028(3) 0.0255(8) Uani d . 1 . . C
H15A 1.1089 -0.0604 0.0576 0.031 Uiso calc R 1 . . H
C16 1.0494(4) 0.0525(3) 0.1379(2) 0.0244(8) Uani d . 1 . . C
H16A 0.9540 0.0444 0.1209 0.029 Uiso calc R 1 . . H
C18 1.1129(4) 0.2746(2) 0.4620(2) 0.0206(7) Uani d . 1 . . C
H18A 1.1552 0.3349 0.4727 0.025 Uiso calc R 1 . . H
C20 1.0230(4) 0.1459(3) 0.4852(3) 0.0258(8) Uani d . 1 . . C
H20A 0.9915 0.1016 0.5137 0.031 Uiso calc R 1 . . H
C21 1.0159(4) 0.1362(2) 0.3944(2) 0.0223(7) Uani d . 1 . . C
H21A 0.9793 0.0832 0.3487 0.027 Uiso calc R 1 . . H
C23 1.4208(3) 0.3737(2) 0.3280(2) 0.0187(7) Uani d . 1 . . C
C29 0.7161(4) 0.1201(2) 0.1931(2) 0.0222(7) Uani d . 1 . . C
C36 0.4270(4) 0.1831(2) 0.4928(3) 0.0259(8) Uani d . 1 . . C
H36A 0.3368 0.1670 0.5023 0.031 Uiso calc R 1 . . H
C38 0.6120(5) 0.2638(3) 0.4755(4) 0.0424(11) Uani d . 1 . . C
H38A 0.6752 0.3121 0.4704 0.051 Uiso calc R 1 . . H
C39 0.6343(5) 0.1771(3) 0.4695(4) 0.0424(11) Uani d . 1 . . C
H39A 0.7169 0.1552 0.4595 0.051 Uiso calc R 1 . . H
C41 0.2384(4) -0.0520(3) 0.3637(2) 0.0240(7) Uani d . 1 . . C
H41A 0.1889 -0.0186 0.4051 0.029 Uiso calc R 1 . . H
C43 0.2860(4) -0.1438(3) 0.2408(3) 0.0289(8) Uani d . 1 . . C
H43A 0.2775 -0.1847 0.1833 0.035 Uiso calc R 1 . . H
C44 0.4026(4) -0.1112(3) 0.3019(3) 0.0274(8) Uani d . 1 . . C
H44A 0.4900 -0.1255 0.2927 0.033 Uiso calc R 1 . . H
C46 0.7779(3) -0.0610(2) 0.3679(2) 0.0204(7) Uani d . 1 . . C
C53 0.3094(4) 0.5626(3) 0.1325(2) 0.0238(8) Uani d . 1 . . C
H53A 0.2326 0.5335 0.0891 0.029 Uiso calc R 1 . . H
C55 0.4363(4) 0.6447(3) 0.2610(3) 0.0251(8) Uani d . 1 . . C
H55A 0.4638 0.6815 0.3204 0.030 Uiso calc R 1 . . H
C56 0.5190(4) 0.6110(3) 0.2008(2) 0.0242(8) Uani d . 1 . . C
H56A 0.6152 0.6208 0.2119 0.029 Uiso calc R 1 . . H
C58 0.4760(4) 0.2980(2) -0.0169(3) 0.0267(8) Uani d . 1 . . C
H58A 0.4483 0.2827 -0.0799 0.032 Uiso calc R 1 . . H
C60 0.5348(4) 0.2845(3) 0.1209(3) 0.0305(8) Uani d . 1 . . C
H60A 0.5546 0.2599 0.1703 0.037 Uiso calc R 1 . . H
C61 0.5402(4) 0.3736(3) 0.1237(3) 0.0295(9) Uani d . 1 . . C
H61A 0.5656 0.4220 0.1761 0.035 Uiso calc R 1 . . H
C63 0.8533(4) 0.5748(3) 0.1253(2) 0.0225(7) Uani d . 1 . . C
N2 1.0043(3) 0.36784(19) 0.31482(19) 0.0179(6) Uani d . 1 . . N
N4 0.8741(3) 0.4698(2) 0.3686(2) 0.0222(6) Uani d . 1 . . N
H4A 0.8018 0.4930 0.3832 0.027 Uiso calc R 1 . . H
N7 1.0511(3) 0.2742(2) 0.1369(2) 0.0230(6) Uani d . 1 . . N
N9 1.0822(4) 0.2704(2) -0.0031(2) 0.0322(8) Uani d . 1 . . N
H9A 1.1175 0.2594 -0.0531 0.039 Uiso calc R 1 . . H
N12 1.1276(3) 0.1264(2) 0.20360(19) 0.0187(6) Uani d . 1 . . N
N14 1.2650(3) 0.0315(2) 0.1461(2) 0.0235(6) Uani d . 1 . . N
H14A 1.3392 0.0083 0.1369 0.028 Uiso calc R 1 . . H
N17 1.0716(3) 0.21757(19) 0.38050(19) 0.0174(6) Uani d . 1 . . N
N19 1.0854(3) 0.2333(2) 0.5272(2) 0.0232(6) Uani d . 1 . . N
H19A 1.1038 0.2575 0.5853 0.028 Uiso calc R 1 . . H
N22 1.3201(3) 0.3220(2) 0.3043(2) 0.0249(6) Uani d . 1 . . N
N24 1.5450(3) 0.42621(19) 0.3500(2) 0.0192(6) Uani d . 1 . . N
N25 1.5360(3) 0.51067(19) 0.40017(19) 0.0172(6) Uani d . 1 . . N
N28 0.8172(3) 0.1717(2) 0.2232(2) 0.0266(7) Uani d . 1 . . N
N30 0.5914(3) 0.0705(2) 0.1641(2) 0.0289(7) Uani d . 1 . . N
N31 0.5969(3) -0.0089(2) 0.1032(2) 0.0237(7) Uani d . 1 . . N
N35 0.5168(3) 0.12661(19) 0.4805(2) 0.0202(6) Uani d . 1 . . N
N37 0.4804(3) 0.2666(2) 0.4901(2) 0.0250(7) Uani d . 1 . . N
H37A 0.4385 0.3136 0.4965 0.030 Uiso calc R 1 . . H
N40 0.3730(3) -0.05358(19) 0.3796(2) 0.0210(6) Uani d . 1 . . N
N42 0.1829(3) -0.1045(2) 0.2806(2) 0.0239(6) Uani d . 1 . . N
H42A 0.0975 -0.1122 0.2564 0.029 Uiso calc R 1 . . H
N45 0.7091(3) -0.0315(2) 0.4198(2) 0.0250(6) Uani d . 1 . . N
N47 0.8735(3) -0.0889(2) 0.31643(19) 0.0229(6) Uani d . 1 . . N
N48 0.8156(3) -0.1486(2) 0.2352(2) 0.0205(6) Uani d . 1 . . N
N52 0.4389(3) 0.5595(2) 0.11962(19) 0.0196(6) Uani d . 1 . . N
N54 0.3036(3) 0.6138(2) 0.2173(2) 0.0264(7) Uani d . 1 . . N
H54A 0.2295 0.6250 0.2399 0.032 Uiso calc R 1 . . H
N57 0.5018(3) 0.38217(19) 0.03616(19) 0.0193(6) Uani d . 1 . . N
N59 0.4948(3) 0.2372(2) 0.0318(2) 0.0289(7) Uani d . 1 . . N
H59A 0.4836 0.1787 0.0105 0.035 Uiso calc R 1 . . H
N62 0.7522(3) 0.5435(2) 0.0755(2) 0.0289(7) Uani d . 1 . . N
N64 0.9789(3) 0.6081(2) 0.1735(2) 0.0243(7) Uani d . 1 . . N
N65 0.9724(3) 0.6576(2) 0.25814(19) 0.0198(6) Uani d . 1 . . N
O26 1.4257(2) 0.53353(18) 0.42230(18) 0.0238(5) Uani d . 1 . . O
O27 1.6474(2) 0.56594(17) 0.42459(18) 0.0239(5) Uani d . 1 . . O
O32 0.7060(3) -0.03177(19) 0.0787(2) 0.0322(7) Uani d . 1 . . O
O33 0.4835(3) -0.05920(18) 0.0716(2) 0.0292(6) Uani d . 1 . . O
O49 0.9007(3) -0.17810(19) 0.18511(17) 0.0267(6) Uani d . 1 . . O
O50 0.6903(3) -0.1705(2) 0.21388(19) 0.0338(6) Uani d . 1 . . O
O66 1.0844(3) 0.69203(19) 0.30857(17) 0.0251(6) Uani d . 1 . . O
O67 0.8585(3) 0.66743(19) 0.28479(17) 0.0241(6) Uani d . 1 . . O
Cu1 1.06526(4) 0.24702(3) 0.25921(3) 0.01848(10) Uani d . 1 . . Cu
Cu34 0.5000 0.0000 0.5000 0.01926(13) Uani d S 1 . . Cu
Cu51 0.5000 0.5000 0.0000 0.01804(13) Uani d S 1 . . Cu
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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 C3 N4 . . 110.9(3) ?
N2 C3 H3A . . 124.5 ?
N4 C3 H3A . . 124.5 ?
N4 C5 C6 . . 106.3(3) ?
N4 C5 H5A . . 126.9 ?
C6 C5 H5A . . 126.9 ?
C5 C6 N2 . . 109.4(3) ?
C5 C6 H6A . . 125.3 ?
N2 C6 H6A . . 125.3 ?
N7 C8 N9 . . 111.0(3) ?
N7 C8 H8A . . 124.5 ?
N9 C8 H8A . . 124.5 ?
C11 C10 N9 . . 105.6(4) ?
C11 C10 H10A . . 127.2 ?
N9 C10 H10A . . 127.2 ?
C10 C11 N7 . . 109.5(4) ?
C10 C11 H11A . . 125.2 ?
N7 C11 H11A . . 125.2 ?
N12 C13 N14 . . 111.3(3) ?
N12 C13 H13A . . 124.4 ?
N14 C13 H13A . . 124.4 ?
C16 C15 N14 . . 106.9(3) ?
C16 C15 H15A . . 126.5 ?
N14 C15 H15A . . 126.5 ?
C15 C16 N12 . . 108.9(3) ?
C15 C16 H16A . . 125.6 ?
N12 C16 H16A . . 125.6 ?
N17 C18 N19 . . 110.2(3) ?
N17 C18 H18A . . 124.9 ?
N19 C18 H18A . . 124.9 ?
C21 C20 N19 . . 106.5(3) ?
C21 C20 H20A . . 126.7 ?
N19 C20 H20A . . 126.7 ?
C20 C21 N17 . . 108.7(3) ?
C20 C21 H21A . . 125.7 ?
N17 C21 H21A . . 125.7 ?
N22 C23 N24 1 . 173.4(4) ?
N22 C23 N24 . . 173.4(4) ?
N28 C29 N30 1 . 172.0(4) ?
N28 C29 N30 . . 172.0(4) ?
N35 C36 N37 . . 111.6(3) ?
N35 C36 H36A . . 124.2 ?
N37 C36 H36A . . 124.2 ?
N37 C38 C39 . . 106.5(4) ?
N37 C38 H38A . . 126.8 ?
C39 C38 H38A . . 126.8 ?
C38 C39 N35 . . 109.3(4) ?
C38 C39 H39A . . 125.3 ?
N35 C39 H39A . . 125.3 ?
N40 C41 N42 . . 111.1(3) ?
N40 C41 H41A . . 124.5 ?
N42 C41 H41A . . 124.5 ?
C44 C43 N42 . . 105.9(3) ?
C44 C43 H43A . . 127.0 ?
N42 C43 H43A . . 127.0 ?
C43 C44 N40 . . 109.9(3) ?
C43 C44 H44A . . 125.1 ?
N40 C44 H44A . . 125.1 ?
N45 C46 N47 1 . 171.8(4) ?
N45 C46 N47 . . 171.8(4) ?
N52 C53 N54 . . 110.5(3) ?
N52 C53 H53A . . 124.8 ?
N54 C53 H53A . . 124.8 ?
C56 C55 N54 . . 106.0(3) ?
C56 C55 H55A . . 127.0 ?
N54 C55 H55A . . 127.0 ?
C55 C56 N52 . . 109.6(3) ?
C55 C56 H56A . . 125.2 ?
N52 C56 H56A . . 125.2 ?
N57 C58 N59 . . 111.0(3) ?
N57 C58 H58A . . 124.5 ?
N59 C58 H58A . . 124.5 ?
C61 C60 N59 . . 106.5(3) ?
C61 C60 H60A . . 126.7 ?
N59 C60 H60A . . 126.7 ?
C60 C61 N57 . . 109.2(3) ?
C60 C61 H61A . . 125.4 ?
N57 C61 H61A . . 125.4 ?
N62 C63 N64 1 . 172.5(4) ?
N62 C63 N64 . . 172.5(4) ?
C3 N2 C6 . . 105.6(3) ?
C3 N2 Cu1 . . 126.4(2) ?
C6 N2 Cu1 . . 128.0(2) ?
C3 N4 C5 . . 107.9(3) ?
C3 N4 H4A . . 126.1 ?
C5 N4 H4A . . 126.1 ?
C8 N7 C11 . . 105.5(3) ?
C8 N7 Cu1 . . 126.6(3) ?
C11 N7 Cu1 . . 127.6(3) ?
C8 N9 C10 . . 108.3(3) ?
C8 N9 H9A . . 125.8 ?
C10 N9 H9A . . 125.8 ?
C13 N12 C16 . . 105.5(3) ?
C13 N12 Cu1 . . 126.2(2) ?
C16 N12 Cu1 . . 126.5(2) ?
C13 N14 C15 . . 107.4(3) ?
C13 N14 H14A . . 126.3 ?
C15 N14 H14A . . 126.3 ?
C18 N17 C21 . . 106.8(3) ?
C18 N17 Cu1 . . 127.2(2) ?
C21 N17 Cu1 . . 125.5(2) ?
C18 N19 C20 . . 107.9(3) ?
C18 N19 H19A . . 126.1 ?
C20 N19 H19A . . 126.1 ?
C23 N24 N25 . . 110.8(3) ?
O26 N25 O27 . . 121.1(3) ?
O26 N25 N24 . . 122.8(3) ?
O27 N25 N24 . . 116.1(3) ?
C29 N30 N31 . . 111.5(3) ?
O32 N31 O33 . . 121.2(3) ?
O32 N31 N30 . . 123.2(3) ?
O33 N31 N30 . . 115.6(3) ?
C36 N35 C39 . . 105.4(3) ?
C36 N35 Cu34 . . 127.2(3) ?
C39 N35 Cu34 . . 126.3(3) ?
C36 N37 C38 . . 107.2(3) ?
C36 N37 H37A . . 126.4 ?
C38 N37 H37A . . 126.4 ?
C41 N40 C44 . . 105.3(3) ?
C41 N40 Cu34 . . 126.7(2) ?
C44 N40 Cu34 . . 127.3(2) ?
C41 N42 C43 . . 107.8(3) ?
C41 N42 H42A . . 126.1 ?
C43 N42 H42A . . 126.1 ?
C46 N47 N48 . . 111.9(3) ?
O50 N48 O49 . . 123.6(3) ?
O50 N48 N47 . . 122.0(3) ?
O49 N48 N47 . . 114.4(3) ?
C53 N52 C56 . . 105.9(3) ?
C53 N52 Cu51 . . 125.0(2) ?
C56 N52 Cu51 . . 128.9(2) ?
C53 N54 C55 . . 108.0(3) ?
C53 N54 H54A . . 126.0 ?
C55 N54 H54A . . 126.0 ?
C58 N57 C61 . . 105.4(3) ?
C58 N57 Cu51 . . 128.4(2) ?
C61 N57 Cu51 . . 126.0(2) ?
C58 N59 C60 . . 107.8(3) ?
C58 N59 H59A . . 126.1 ?
C60 N59 H59A . . 126.1 ?
C63 N64 N65 . . 112.0(3) ?
O66 N65 O67 . . 122.1(3) ?
O66 N65 N64 . . 116.9(3) ?
O67 N65 N64 . . 120.9(3) ?
N7 Cu1 N17 . . 177.74(12) ?
N7 Cu1 N2 . . 90.47(12) ?
N17 Cu1 N2 . . 89.47(11) ?
N7 Cu1 N12 . . 89.49(12) ?
N17 Cu1 N12 . . 90.58(11) ?
N2 Cu1 N12 . . 179.64(12) ?
N35 Cu34 N35 2_656 . 180.0 ?
N35 Cu34 N40 2_656 2_656 91.91(11) ?
N35 Cu34 N40 . 2_656 88.09(11) ?
N35 Cu34 N40 2_656 . 88.09(11) ?
N35 Cu34 N40 . . 91.91(11) ?
N40 Cu34 N40 2_656 . 179.9990(10) ?
N57 Cu51 N57 2_665 . 180.00(16) ?
N57 Cu51 N52 2_665 . 89.23(11) ?
N57 Cu51 N52 . . 90.77(11) ?
N57 Cu51 N52 2_665 2_665 90.77(11) ?
N57 Cu51 N52 . 2_665 89.23(11) ?
N52 Cu51 N52 . 2_665 180.00(9) ?
N2 Cu1 N7 . . 90.50(10) no
N2 Cu1 N12 . . 179.60(10) yes
N2 Cu1 N17 . . 89.50(10) no
N7 Cu1 N12 . . 89.50(10) no
N7 Cu1 N17 . . 177.70(10) yes
N12 Cu1 N17 . . 90.60(10) no
N2 Cu1 N22 . . 90.30(10) no
N2 Cu1 N28 . . 89.70(10) no
N7 Cu1 N22 . . 92.90(10) yes
N7 Cu1 N28 . . 90.20(10) no
N12 Cu1 N22 . . 89.30(10) no
N12 Cu1 N28 . . 90.70(10) no
N17 Cu1 N22 . . 89.40(10) no
N17 Cu1 N28 . . 87.60(10) yes
N22 Cu1 N28 . . 177.00(10) yes
N35 Cu34 N40 2_656 . 88.10(10) ?
N35 Cu34 N40 . . 91.90(10) yes
N35 Cu34 N45 . . 90.60(10) no
N40 Cu34 N45 . . 90.10(10) no
N35 Cu34 N40 2_656 2_656 91.90(10) ?
N52 Cu51 N57 . . 90.80(10) no
N52 Cu51 N62 . . 90.10(10) no
N57 Cu51 N62 . . 87.00(10) yes
N57 Cu51 N52 2_665 . 89.23(12) ?
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
C3 N2 . 1.315(4) ?
C3 N4 . 1.351(4) ?
C3 H3A . 0.9300 ?
C5 N4 . 1.356(5) ?
C5 C6 . 1.357(5) ?
C5 H5A . 0.9300 ?
C6 N2 . 1.384(4) ?
C6 H6A . 0.9300 ?
C8 N7 . 1.315(5) ?
C8 N9 . 1.328(5) ?
C8 H8A . 0.9300 ?
C10 C11 . 1.348(6) ?
C10 N9 . 1.366(6) ?
C10 H10A . 0.9300 ?
C11 N7 . 1.381(5) ?
C11 H11A . 0.9300 ?
C13 N12 . 1.317(4) ?
C13 N14 . 1.340(5) ?
C13 H13A . 0.9300 ?
C15 C16 . 1.349(5) ?
C15 N14 . 1.360(5) ?
C15 H15A . 0.9300 ?
C16 N12 . 1.388(5) ?
C16 H16A . 0.9300 ?
C18 N17 . 1.317(4) ?
C18 N19 . 1.335(5) ?
C18 H18A . 0.9300 ?
C20 C21 . 1.348(5) ?
C20 N19 . 1.364(5) ?
C20 H20A . 0.9300 ?
C21 N17 . 1.370(4) ?
C21 H21A . 0.9300 ?
C23 N22 1 1.151(4) ?
C23 N22 . 1.151(4) ?
C23 N24 . 1.337(4) ?
C29 N28 1 1.161(5) ?
C29 N28 . 1.161(5) ?
C29 N30 . 1.328(5) ?
C36 N35 . 1.304(5) ?
C36 N37 . 1.331(5) ?
C36 H36A . 0.9300 ?
C38 N37 . 1.343(5) ?
C38 C39 . 1.349(6) ?
C38 H38A . 0.9300 ?
C39 N35 . 1.360(5) ?
C39 H39A . 0.9300 ?
C41 N40 . 1.324(4) ?
C41 N42 . 1.336(5) ?
C41 H41A . 0.9300 ?
C43 C44 . 1.350(5) ?
C43 N42 . 1.366(5) ?
C43 H43A . 0.9300 ?
C44 N40 . 1.375(5) ?
C44 H44A . 0.9300 ?
C46 N45 1 1.144(5) ?
C46 N45 . 1.144(5) ?
C46 N47 . 1.335(4) ?
C53 N52 . 1.316(4) ?
C53 N54 . 1.348(5) ?
C53 H53A . 0.9300 ?
C55 C56 . 1.346(5) ?
C55 N54 . 1.367(5) ?
C55 H55A . 0.9300 ?
C56 N52 . 1.385(5) ?
C56 H56A . 0.9300 ?
C58 N57 . 1.316(4) ?
C58 N59 . 1.337(5) ?
C58 H58A . 0.9300 ?
C60 C61 . 1.344(5) ?
C60 N59 . 1.359(5) ?
C60 H60A . 0.9300 ?
C61 N57 . 1.385(4) ?
C61 H61A . 0.9300 ?
C63 N62 1 1.152(5) ?
C63 N62 . 1.152(5) ?
C63 N64 . 1.335(5) ?
N2 Cu1 . 2.022(3) ?
N4 H4A . 0.8600 ?
N7 Cu1 . 1.998(3) ?
N9 H9A . 0.8600 ?
N12 Cu1 . 2.026(3) ?
N14 H14A . 0.8600 ?
N17 Cu1 . 2.002(3) ?
N19 H19A . 0.8600 ?
N24 N25 . 1.346(4) ?
N25 O26 . 1.237(3) ?
N25 O27 . 1.258(4) ?
N30 N31 . 1.344(4) ?
N31 O32 . 1.238(4) ?
N31 O33 . 1.247(4) ?
N35 Cu34 . 2.015(3) ?
N37 H37A . 0.8600 ?
N40 Cu34 . 2.021(3) ?
N42 H42A . 0.8600 ?
N47 N48 . 1.359(4) ?
N48 O50 . 1.222(4) ?
N48 O49 . 1.247(4) ?
N52 Cu51 . 2.020(3) ?
N54 H54A . 0.8600 ?
N57 Cu51 . 2.005(3) ?
N59 H59A . 0.8600 ?
N64 N65 . 1.339(4) ?
N65 O66 . 1.245(4) ?
Cu1 N2 . 2.022(3) yes
Cu1 N7 . 1.998(3) yes
Cu1 N12 . 2.026(3) yes
Cu1 N17 . 2.002(3) yes
Cu1 N22 . 2.570(3) yes
Cu1 N28 . 2.509(3) yes
Cu34 N35 . 2.015(3) yes
Cu34 N40 . 2.021(3) yes
Cu34 N45 . 2.548(4) yes
Cu51 N52 . 2.020(3) yes
Cu51 N57 . 2.005(3) yes
Cu51 N62 . 2.549(3) yes
N22 C23 . 1.151(4) yes
N28 C29 . 1.161(5) yes
N45 C46 . 1.144(5) yes
N62 C63 . 1.152(5) yes
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
N19 H19A O67 2_766 0.86 2.00 2.848(4) 171
N59 H59A O33 2_655 0.86 2.03 2.832(4) 155
N4 H4A O27 1_455 0.86 2.06 2.910(4) 172
N14 H14A O33 1_655 0.86 2.06 2.886(5) 161
N9 H9A O49 2_755 0.86 2.06 2.819(4) 146
N54 H54A O66 1_455 0.86 2.09 2.918(4) 163
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_site_symmetry_4
_geom_torsion
N4 C5 C6 N2 . -0.1(4)
N9 C10 C11 N7 . -0.1(6)
N14 C15 C16 N12 . 0.1(4)
N19 C20 C21 N17 . -0.9(4)
N37 C38 C39 N35 . -0.1(6)
N42 C43 C44 N40 . 1.1(4)
N54 C55 C56 N52 . 0.2(4)
N59 C60 C61 N57 . 0.7(5)
N4 C3 N2 C6 . -0.2(4)
N4 C3 N2 Cu1 . 178.3(2)
C5 C6 N2 C3 . 0.2(4)
C5 C6 N2 Cu1 . -178.3(2)
N2 C3 N4 C5 . 0.2(4)
C6 C5 N4 C3 . 0.0(4)
N9 C8 N7 C11 . 0.6(5)
N9 C8 N7 Cu1 . 174.8(3)
C10 C11 N7 C8 . -0.3(5)
C10 C11 N7 Cu1 . -174.4(3)
N7 C8 N9 C10 . -0.7(5)
C11 C10 N9 C8 . 0.5(5)
N14 C13 N12 C16 . -0.2(4)
N14 C13 N12 Cu1 . -165.9(2)
C15 C16 N12 C13 . 0.1(4)
C15 C16 N12 Cu1 . 165.7(3)
N12 C13 N14 C15 . 0.3(4)
C16 C15 N14 C13 . -0.2(4)
N19 C18 N17 C21 . -0.3(4)
N19 C18 N17 Cu1 . 171.8(2)
C20 C21 N17 C18 . 0.8(4)
C20 C21 N17 Cu1 . -171.5(2)
N17 C18 N19 C20 . -0.3(4)
C21 C20 N19 C18 . 0.7(4)
C23 N24 N25 O26 . 0.7(4)
C23 N24 N25 O27 . -180.0(3)
C29 N30 N31 O32 . 0.6(5)
C29 N30 N31 O33 . -179.2(3)
N37 C36 N35 C39 . 0.2(5)
N37 C36 N35 Cu34 . 168.5(2)
C38 C39 N35 C36 . -0.1(5)
C38 C39 N35 Cu34 . -168.5(3)
N35 C36 N37 C38 . -0.2(5)
C39 C38 N37 C36 . 0.1(5)
N42 C41 N40 C44 . -0.5(4)
N42 C41 N40 Cu34 . -171.3(2)
C43 C44 N40 C41 . -0.4(4)
C43 C44 N40 Cu34 . 170.3(3)
N40 C41 N42 C43 . 1.2(4)
C44 C43 N42 C41 . -1.4(4)
C46 N47 N48 O50 . 1.6(5)
C46 N47 N48 O49 . -178.8(3)
N54 C53 N52 C56 . 0.4(4)
N54 C53 N52 Cu51 . -174.7(2)
C55 C56 N52 C53 . -0.3(4)
C55 C56 N52 Cu51 . 174.4(2)
N52 C53 N54 C55 . -0.3(4)
C56 C55 N54 C53 . 0.0(4)
N59 C58 N57 C61 . 0.4(4)
N59 C58 N57 Cu51 . 176.6(2)
C60 C61 N57 C58 . -0.7(4)
C60 C61 N57 Cu51 . -177.0(3)
N57 C58 N59 C60 . 0.0(4)
C61 C60 N59 C58 . -0.4(5)
C63 N64 N65 O66 . -179.7(3)
C63 N64 N65 O67 . 0.9(5)
C8 N7 Cu1 N2 . 149.6(3)
C11 N7 Cu1 N2 . -37.5(4)
C8 N7 Cu1 N12 . -30.1(3)
C11 N7 Cu1 N12 . 142.9(4)
C18 N17 Cu1 N2 . -37.9(3)
C21 N17 Cu1 N2 . 132.7(3)
C18 N17 Cu1 N12 . 141.7(3)
C21 N17 Cu1 N12 . -47.6(3)
C3 N2 Cu1 N7 . 95.9(3)
C6 N2 Cu1 N7 . -85.9(3)
C3 N2 Cu1 N17 . -81.8(3)
C6 N2 Cu1 N17 . 96.3(3)
C13 N12 Cu1 N7 . 97.0(3)
C16 N12 Cu1 N7 . -65.8(3)
C13 N12 Cu1 N17 . -85.3(3)
C16 N12 Cu1 N17 . 112.0(3)
C36 N35 Cu34 N40 2_656 -101.4(3)
C39 N35 Cu34 N40 2_656 64.6(4)
C36 N35 Cu34 N40 . 78.6(3)
C39 N35 Cu34 N40 . -115.4(4)
C41 N40 Cu34 N35 2_656 99.0(3)
C44 N40 Cu34 N35 2_656 -69.8(3)
C41 N40 Cu34 N35 . -81.0(3)
C44 N40 Cu34 N35 . 110.2(3)
C58 N57 Cu51 N52 . 148.6(3)
C61 N57 Cu51 N52 . -35.9(3)
C58 N57 Cu51 N52 2_665 -31.4(3)
C61 N57 Cu51 N52 2_665 144.1(3)
C53 N52 Cu51 N57 2_665 87.6(3)
C56 N52 Cu51 N57 2_665 -86.3(3)
C53 N52 Cu51 N57 . -92.4(3)
C56 N52 Cu51 N57 . 93.7(3)
