#------------------------------------------------------------------------------
#$Date: 2019-10-28 09:23:29 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/65/2216522.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_2216522
loop_
_publ_author_name
'Yuan, Chun-Lan'
_publ_section_title
;catena-Poly[{di-μ-azido-bis[azido(N,N-diethylethane-1,2-diamine)copper(II)]}
 [[azido(N,N-diethylethane-1,2-diamine)copper(II)]-μ-azido]]
;
_journal_coeditor_code           HG2329
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3148
_journal_page_last               m3149
_journal_paper_doi               10.1107/S1600536807061041
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu2 (N3)4 (C6 H16 N2)2] [Cu (N3)2 (C6 H16 N2)]4'
_chemical_formula_moiety         'C12 H32 Cu2 N16, 4(C6 H16 Cu N8)'
_chemical_formula_sum            'C36 H96 Cu6 N48'
_chemical_formula_weight         1582.84
_chemical_name_systematic
;
catena-Poly[{di-μ-azido-bis[azido(N,N-diethylethane-1,2-diamine)copper(II)]}
[[azido(N,N-diethylethane-1,2-diamine)copper(II)]-μ-azido]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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                 92.478(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.722(2)
_cell_length_b                   13.2010(12)
_cell_length_c                   11.6488(10)
_cell_measurement_reflns_used    8536
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.3
_cell_volume                     3490.8(5)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28917
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_correction_T_min  0.7676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0335
_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)+(0.0428P)²+0.7266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                6149
_reflns_number_total             7614
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2329.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C18 H48 Cu3 N24'
_cod_original_formula_weight         791.42
_cod_original_formula_moiety         'C12 H32 Cu2 N16, C6 H16 Cu N8'
_cod_original_formula_iupac
'[Cu2 (N3)4 (C6 H16 N2)2] [Cu (N3)2 (C6 H16 N2)]'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216522
_cod_database_fobs_code          2216522
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_type_symbol
_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
Cu Cu1 0.126741(11) 0.15809(2) 0.22935(2) 0.03596(8) Uani d . 1
Cu Cu2 0.213868(13) 0.00077(2) -0.15330(3) 0.04405(9) Uani d . 1
Cu Cu3 0.463891(12) 0.02522(2) 0.38321(2) 0.03575(8) Uani d . 1
N N1 0.04653(8) 0.09273(15) 0.26784(16) 0.0420(5) Uani d . 1
N N2 0.09839(8) 0.14681(16) 0.06679(16) 0.0421(5) Uani d . 1
H H2C 0.1142 0.0932 0.0344 0.051 Uiso d R 1
H H2D 0.1062 0.2048 0.0313 0.051 Uiso d R 1
N N3 0.21109(8) 0.15964(17) 0.19209(18) 0.0470(5) Uani d . 1
N N4 0.23046(9) 0.14004(16) 0.10224(19) 0.0454(5) Uani d . 1
N N5 0.25194(11) 0.1210(2) 0.0168(2) 0.0762(8) Uani d . 1
N N6 0.14633(9) 0.19101(18) 0.39114(17) 0.0517(5) Uani d . 1
N N7 0.18555(10) 0.15046(17) 0.44386(17) 0.0480(5) Uani d . 1
N N8 0.22317(13) 0.1135(3) 0.4975(2) 0.0846(9) Uani d . 1
N N9 0.09411(10) 0.34205(18) 0.1973(2) 0.0583(6) Uani d . 1
N N10 0.11200(8) 0.39817(15) 0.26618(18) 0.0409(5) Uani d . 1
N N11 0.12909(9) 0.45634(16) 0.33842(18) 0.0459(5) Uani d . 1
N N12 0.23902(8) 0.12097(14) -0.23815(16) 0.0395(4) Uani d . 1
H H12D 0.2213 0.1257 -0.3074 0.047 Uiso d R 1
H H12E 0.2327 0.1785 -0.2012 0.047 Uiso d R 1
N N13 0.29158(8) -0.06397(15) -0.20589(17) 0.0411(4) Uani d . 1
N N14 0.19881(12) -0.1125(2) -0.0533(3) 0.0941(11) Uani d . 1
N N15 0.15157(11) -0.12740(18) -0.0216(2) 0.0630(7) Uani d . 1
N N16 0.10672(14) -0.1438(3) 0.0117(3) 0.1171(14) Uani d . 1
N N17 0.47984(10) -0.11053(16) 0.32045(19) 0.0525(5) Uani d . 1
N N18 0.51569(9) -0.12911(15) 0.25446(18) 0.0446(5) Uani d . 1
N N19 0.55073(13) -0.1515(2) 0.1903(3) 0.0886(10) Uani d . 1
N N20 0.44968(8) -0.04691(15) 0.57341(16) 0.0394(4) Uani d . 1
N N21 0.43106(9) -0.12899(19) 0.57895(18) 0.0492(5) Uani d . 1
N N22 0.41048(13) -0.2094(2) 0.5856(2) 0.0776(8) Uani d . 1
N N23 0.38086(8) 0.03056(14) 0.30150(17) 0.0396(4) Uani d . 1
N N24 0.44157(8) 0.15731(14) 0.45227(16) 0.0389(4) Uani d . 1
H H24A 0.4567 0.1632 0.5238 0.047 Uiso d R 1
H H24B 0.4547 0.2103 0.4124 0.047 Uiso d R 1
C C1 0.03390(10) 0.1352(2) 0.0643(2) 0.0472(6) Uani d . 1
H H1A 0.0195 0.1116 -0.0106 0.057 Uiso calc R 1
H H1B 0.0153 0.1995 0.0801 0.057 Uiso calc R 1
C C2 0.02024(11) 0.0589(2) 0.1552(2) 0.0493(6) Uani d . 1
H H2A -0.0221 0.0521 0.1601 0.059 Uiso calc R 1
H H2B 0.0362 -0.0066 0.1354 0.059 Uiso calc R 1
C C3 0.00902(11) 0.1712(2) 0.3218(2) 0.0560(7) Uani d . 1
H H3A 0.0064 0.2292 0.2707 0.067 Uiso calc R 1
H H3B 0.0292 0.1935 0.3925 0.067 Uiso calc R 1
C C4 -0.05267(14) 0.1405(3) 0.3494(3) 0.0835(11) Uani d . 1
H H4A -0.0515 0.0775 0.3907 0.125 Uiso calc R 1
H H4B -0.0760 0.1324 0.2793 0.125 Uiso calc R 1
H H4C -0.0698 0.1919 0.3957 0.125 Uiso calc R 1
C C5 0.05591(14) 0.0050(2) 0.3475(3) 0.0676(8) Uani d . 1
H H5A 0.0636 0.0307 0.4247 0.081 Uiso calc R 1
H H5B 0.0198 -0.0343 0.3478 0.081 Uiso calc R 1
C C6 0.10497(17) -0.0633(3) 0.3182(3) 0.0897(11) Uani d . 1
H H6A 0.1414 -0.0263 0.3225 0.135 Uiso calc R 1
H H6B 0.0981 -0.0888 0.2416 0.135 Uiso calc R 1
H H6C 0.1072 -0.1188 0.3714 0.135 Uiso calc R 1
C C7 0.31562(11) 0.00834(17) -0.2892(2) 0.0409(5) Uani d . 1
H H7A 0.2977 -0.0038 -0.3650 0.049 Uiso calc R 1
H H7B 0.3578 -0.0013 -0.2930 0.049 Uiso calc R 1
C C8 0.30298(10) 0.11470(18) -0.2523(2) 0.0411(5) Uani d . 1
H H8A 0.3242 0.1300 -0.1803 0.049 Uiso calc R 1
H H8B 0.3149 0.1626 -0.3100 0.049 Uiso calc R 1
C C9 0.27930(13) -0.16364(19) -0.2597(3) 0.0646(8) Uani d . 1
H H9A 0.2714 -0.2124 -0.2001 0.077 Uiso calc R 1
H H9B 0.3141 -0.1862 -0.2979 0.077 Uiso calc R 1
C C10 0.22794(16) -0.1616(3) -0.3455(4) 0.0951(13) Uani d . 1
H H10A 0.1927 -0.1444 -0.3071 0.143 Uiso calc R 1
H H10B 0.2233 -0.2272 -0.3804 0.143 Uiso calc R 1
H H10C 0.2349 -0.1120 -0.4036 0.143 Uiso calc R 1
C C11 0.33289(11) -0.0760(2) -0.1028(2) 0.0538(7) Uani d . 1
H H11A 0.3146 -0.1212 -0.0492 0.065 Uiso calc R 1
H H11B 0.3372 -0.0106 -0.0656 0.065 Uiso calc R 1
C C12 0.39392(12) -0.1163(3) -0.1242(3) 0.0697(9) Uani d . 1
H H12A 0.3906 -0.1780 -0.1677 0.105 Uiso calc R 1
H H12B 0.4145 -0.1295 -0.0520 0.105 Uiso calc R 1
H H12C 0.4153 -0.0671 -0.1664 0.105 Uiso calc R 1
C C13 0.37677(11) 0.16183(18) 0.4497(2) 0.0450(6) Uani d . 1
H H13A 0.3637 0.2300 0.4662 0.054 Uiso calc R 1
H H13B 0.3615 0.1163 0.5066 0.054 Uiso calc R 1
C C14 0.35535(10) 0.13047(18) 0.3304(2) 0.0448(6) Uani d . 1
H H14A 0.3127 0.1262 0.3268 0.054 Uiso calc R 1
H H14B 0.3670 0.1808 0.2751 0.054 Uiso calc R 1
C C15 0.38632(13) 0.0202(2) 0.1756(2) 0.0585(7) Uani d . 1
H H15A 0.3492 0.0390 0.1373 0.070 Uiso calc R 1
H H15B 0.3938 -0.0503 0.1578 0.070 Uiso calc R 1
C C16 0.43467(15) 0.0842(3) 0.1286(2) 0.0776(10) Uani d . 1
H H16A 0.4720 0.0630 0.1623 0.116 Uiso calc R 1
H H16B 0.4280 0.1540 0.1469 0.116 Uiso calc R 1
H H16C 0.4348 0.0762 0.0467 0.116 Uiso calc R 1
C C17 0.34449(11) -0.05372(19) 0.3482(2) 0.0518(6) Uani d . 1
H H17A 0.3410 -0.0426 0.4300 0.062 Uiso calc R 1
H H17B 0.3656 -0.1168 0.3392 0.062 Uiso calc R 1
C C18 0.28313(13) -0.0659(2) 0.2937(3) 0.0734(9) Uani d . 1
H H18A 0.2858 -0.0895 0.2161 0.110 Uiso calc R 1
H H18B 0.2631 -0.0019 0.2936 0.110 Uiso calc R 1
H H18C 0.2615 -0.1142 0.3369 0.110 Uiso calc R 1
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'
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
N6 Cu1 N2 . . 169.89(9) y
N6 Cu1 N3 . . 91.52(9) y
N2 Cu1 N3 . . 93.96(8) y
N6 Cu1 N1 . . 92.82(9) y
N2 Cu1 N1 . . 85.59(8) y
N3 Cu1 N1 . . 156.09(8) y
N14 Cu2 N12 . . 171.30(12) y
N14 Cu2 N11 . 4_565 93.02(10) y
N12 Cu2 N11 . 4_565 92.72(8) y
N14 Cu2 N13 . . 91.96(10) y
N12 Cu2 N13 . . 85.10(7) y
N11 Cu2 N13 4_565 . 158.19(9) y
N17 Cu3 N24 . . 175.07(9) y
N17 Cu3 N20 . 3_656 91.67(9) y
N24 Cu3 N20 . 3_656 92.09(8) y
N17 Cu3 N23 . . 92.22(8) y
N24 Cu3 N23 . . 85.03(8) y
N20 Cu3 N23 3_656 . 163.83(8) y
N17 Cu3 N20 . . 90.89(8) y
N24 Cu3 N20 . . 85.94(7) y
N20 Cu3 N20 3_656 . 89.64(7) y
N23 Cu3 N20 . . 105.99(7) y
C2 N1 C5 . . 110.9(2) ?
C2 N1 C3 . . 111.3(2) ?
C5 N1 C3 . . 110.1(2) ?
C2 N1 Cu1 . . 104.86(14) ?
C5 N1 Cu1 . . 110.64(17) ?
C3 N1 Cu1 . . 108.84(15) ?
C1 N2 Cu1 . . 107.99(14) ?
C1 N2 H2C . . 109.3 ?
Cu1 N2 H2C . . 110.3 ?
C1 N2 H2D . . 107.4 ?
Cu1 N2 H2D . . 108.4 ?
H2C N2 H2D . . 113.3 ?
N4 N3 Cu1 . . 126.31(17) ?
N5 N4 N3 . . 176.9(3) ?
N7 N6 Cu1 . . 121.99(17) ?
N8 N7 N6 . . 177.8(3) ?
N9 N10 N11 . . 178.3(2) ?
N10 N11 Cu2 . 4_566 119.92(16) ?
C8 N12 Cu2 . . 108.69(14) ?
C8 N12 H12D . . 108.3 ?
Cu2 N12 H12D . . 112.5 ?
C8 N12 H12E . . 106.4 ?
Cu2 N12 H12E . . 113.0 ?
H12D N12 H12E . . 107.7 ?
C9 N13 C7 . . 111.3(2) ?
C9 N13 C11 . . 110.2(2) ?
C7 N13 C11 . . 110.90(19) ?
C9 N13 Cu2 . . 110.11(16) ?
C7 N13 Cu2 . . 105.66(14) ?
C11 N13 Cu2 . . 108.55(14) ?
N15 N14 Cu2 . . 120.6(2) ?
N16 N15 N14 . . 177.8(3) ?
N18 N17 Cu3 . . 125.29(19) ?
N19 N18 N17 . . 177.3(3) ?
N21 N20 Cu3 . 3_656 117.87(17) ?
N21 N20 Cu3 . . 118.31(16) ?
Cu3 N20 Cu3 3_656 . 90.36(7) ?
N22 N21 N20 . . 177.5(3) ?
C15 N23 C14 . . 110.84(19) ?
C15 N23 C17 . . 111.2(2) ?
C14 N23 C17 . . 110.46(19) ?
C15 N23 Cu3 . . 109.68(16) ?
C14 N23 Cu3 . . 106.38(14) ?
C17 N23 Cu3 . . 108.16(14) ?
C13 N24 Cu3 . . 107.38(14) ?
C13 N24 H24A . . 111.2 ?
Cu3 N24 H24A . . 111.0 ?
C13 N24 H24B . . 108.2 ?
Cu3 N24 H24B . . 112.1 ?
H24A N24 H24B . . 107.0 ?
N2 C1 C2 . . 107.0(2) ?
N2 C1 H1A . . 110.3 ?
C2 C1 H1A . . 110.3 ?
N2 C1 H1B . . 110.3 ?
C2 C1 H1B . . 110.3 ?
H1A C1 H1B . . 108.6 ?
N1 C2 C1 . . 109.48(19) ?
N1 C2 H2A . . 109.8 ?
C1 C2 H2A . . 109.8 ?
N1 C2 H2B . . 109.8 ?
C1 C2 H2B . . 109.8 ?
H2A C2 H2B . . 108.2 ?
N1 C3 C4 . . 117.1(2) ?
N1 C3 H3A . . 108.0 ?
C4 C3 H3A . . 108.0 ?
N1 C3 H3B . . 108.0 ?
C4 C3 H3B . . 108.0 ?
H3A C3 H3B . . 107.3 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C6 C5 N1 . . 114.6(3) ?
C6 C5 H5A . . 108.6 ?
N1 C5 H5A . . 108.6 ?
C6 C5 H5B . . 108.6 ?
N1 C5 H5B . . 108.6 ?
H5A C5 H5B . . 107.6 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N13 C7 C8 . . 109.56(18) ?
N13 C7 H7A . . 109.8 ?
C8 C7 H7A . . 109.8 ?
N13 C7 H7B . . 109.8 ?
C8 C7 H7B . . 109.8 ?
H7A C7 H7B . . 108.2 ?
N12 C8 C7 . . 106.67(18) ?
N12 C8 H8A . . 110.4 ?
C7 C8 H8A . . 110.4 ?
N12 C8 H8B . . 110.4 ?
C7 C8 H8B . . 110.4 ?
H8A C8 H8B . . 108.6 ?
N13 C9 C10 . . 113.1(2) ?
N13 C9 H9A . . 109.0 ?
C10 C9 H9A . . 109.0 ?
N13 C9 H9B . . 109.0 ?
C10 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N13 C11 C12 . . 116.8(2) ?
N13 C11 H11A . . 108.1 ?
C12 C11 H11A . . 108.1 ?
N13 C11 H11B . . 108.1 ?
C12 C11 H11B . . 108.1 ?
H11A C11 H11B . . 107.3 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N24 C13 C14 . . 106.84(19) ?
N24 C13 H13A . . 110.4 ?
C14 C13 H13A . . 110.4 ?
N24 C13 H13B . . 110.4 ?
C14 C13 H13B . . 110.4 ?
H13A C13 H13B . . 108.6 ?
N23 C14 C13 . . 109.77(18) ?
N23 C14 H14A . . 109.7 ?
C13 C14 H14A . . 109.7 ?
N23 C14 H14B . . 109.7 ?
C13 C14 H14B . . 109.7 ?
H14A C14 H14B . . 108.2 ?
N23 C15 C16 . . 113.7(2) ?
N23 C15 H15A . . 108.8 ?
C16 C15 H15A . . 108.8 ?
N23 C15 H15B . . 108.8 ?
C16 C15 H15B . . 108.8 ?
H15A C15 H15B . . 107.7 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N23 C17 C18 . . 115.9(2) ?
N23 C17 H17A . . 108.3 ?
C18 C17 H17A . . 108.3 ?
N23 C17 H17B . . 108.3 ?
C18 C17 H17B . . 108.3 ?
H17A C17 H17B . . 107.4 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
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
Cu1 N6 . 1.9663(19) y
Cu1 N2 . 1.9792(18) y
Cu1 N3 . 1.983(2) y
Cu1 N1 . 2.0827(19) y
Cu1 N9 . 2.562(2) y
Cu2 N5 . 2.654(2) y
Cu2 N14 . 1.936(2) y
Cu2 N12 . 1.9673(18) y
Cu2 N11 4_565 2.006(2) y
Cu2 N13 . 2.0779(19) y
Cu3 N17 . 1.975(2) y
Cu3 N24 . 1.9950(18) y
Cu3 N20 3_656 2.0269(19) y
Cu3 N23 . 2.0773(19) y
Cu3 N20 . 2.4458(19) y
N1 C2 . 1.486(3) ?
N1 C5 . 1.494(3) ?
N1 C3 . 1.497(3) ?
N2 C1 . 1.472(3) ?
N2 H2C . 0.9000 ?
N2 H2D . 0.9000 ?
N3 N4 . 1.181(3) ?
N4 N5 . 1.155(3) ?
N6 N7 . 1.188(3) ?
N7 N8 . 1.146(3) ?
N9 N10 . 1.153(3) ?
N10 N11 . 1.192(3) ?
N11 Cu2 4_566 2.006(2) ?
N12 C8 . 1.472(3) ?
N12 H12D . 0.9000 ?
N12 H12E . 0.9000 ?
N13 C9 . 1.479(3) ?
N13 C7 . 1.482(3) ?
N13 C11 . 1.500(3) ?
N14 N15 . 1.167(3) ?
N15 N16 . 1.127(3) ?
N17 N18 . 1.170(3) ?
N18 N19 . 1.154(3) ?
N20 N21 . 1.166(3) ?
N20 Cu3 3_656 2.0269(19) ?
N21 N22 . 1.164(3) ?
N23 C15 . 1.483(3) ?
N23 C14 . 1.485(3) ?
N23 C17 . 1.502(3) ?
N24 C13 . 1.473(3) ?
N24 H24A . 0.9000 ?
N24 H24B . 0.9000 ?
C1 C2 . 1.503(4) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.507(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 C6 . 1.485(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 C8 . 1.500(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.503(4) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.516(4) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 C14 . 1.511(3) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.507(4) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.516(4) ?
C17 H17A . 0.9700 ?
C17 H17B . 0.9700 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
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
N2 H2C N11 4_565 0.89 2.41 3.095(3) 134
N2 H2D N6 4_565 0.89 2.35 3.186(3) 156
N12 H12D N8 1_554 0.89 2.28 3.087(3) 151
N12 H12E N3 4_565 0.89 2.51 3.067(3) 121
N24 H24A N17 3_656 0.89 2.37 3.189(3) 153
N24 H24A N18 3_656 0.89 2.67 3.531(3) 163
N24 H24B N19 2_655 0.90 2.18 3.031(3) 157
