#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012801.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_2012801
loop_
_publ_author_name
'Shen, Liang'
'Zhang, Yi-Jian'
'Sheng, Guo-Ding'
'Wang, Hua-Tong'
_publ_section_title
;
 \m-Cyano-1:2\k^2^<i>C</i>:<i>N</i>-tetracyano-1\k^4^<i>C</i>-(5-methyl-5-nitro-3,7-diazanonane-1,9-diamine-2\k^4^<i>N</i>^1,3,7,9^)-nitrosyl-1\k<i>N</i>-copper(II)iron(II)
 dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m382
_journal_page_last               m384
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu Fe (C8 H21 N5 O2) (C N)5 (N O)] , 2H2 O'
_chemical_formula_moiety         'C13 H21 Cu Fe N11 O3 , 2H2 O'
_chemical_formula_sum            'C13 H25 Cu Fe N11 O5'
_chemical_formula_weight         534.83
_chemical_name_systematic
;
\m-Cyano-1:2\k^2^C:N-tetracyano-1\k^4^C-(5-methyl-5-nitro-3,7-diazanonane-
1,9-diamine-2\k^4^N)-nitrosyl-1\kN-copper(II)iron(II) dihydrate
;
_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           SHELXL97
_cell_angle_alpha                85.550(10)
_cell_angle_beta                 80.11(2)
_cell_angle_gamma                68.200(10)
_cell_formula_units_Z            2
_cell_length_a                   8.470(2)
_cell_length_b                   9.702(2)
_cell_length_c                   14.648(3)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      15.93
_cell_measurement_theta_min      2.64
_cell_volume                     1100.9(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990a)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990b)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4302
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0.54
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.0042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3874
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.029
_refine_ls_R_factor_gt           0.025
_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/[\s^2^(Fo^2^)+(0.0379P)^2^+0.3921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                3436
_reflns_number_total             3874
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    fg1643.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  P-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2012801
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_type_symbol
Cu 0.19133(3) 0.20779(3) 0.191616(17) 0.02803(9) Uani d . 1 Cu
Fe -0.18785(4) 0.73472(3) 0.32692(2) 0.02823(10) Uani d . 1 Fe
O1 0.7112(2) 0.3337(2) 0.09481(14) 0.0593(5) Uani d . 1 O
O2 0.7135(14) 0.1735(11) 0.1990(12) 0.054(2) Uani d PD 0.50 O
O4 0.2433(3) 0.6895(2) 0.59839(14) 0.0542(5) Uani d D 1 O
O5 -0.6254(3) 0.8399(3) 0.04973(14) 0.0566(5) Uani d D 1 O
N1 0.0791(3) 0.1023(2) 0.28877(14) 0.0411(5) Uani d . 1 N
H1NA -0.0275 0.1641 0.3113 0.049 Uiso calc R 1 H
H1NB 0.0702 0.0241 0.2639 0.049 Uiso calc R 1 H
N2 0.3421(2) 0.20215(18) 0.28489(11) 0.0272(4) Uani d . 1 N
H2N 0.4425 0.1237 0.2708 0.033 Uiso calc R 1 H
N3 0.3198(2) 0.3044(2) 0.09380(12) 0.0301(4) Uani d . 1 N
H3N 0.4236 0.2349 0.0718 0.036 Uiso calc R 1 H
N4 0.0977(2) 0.1613(2) 0.08578(13) 0.0404(5) Uani d . 1 N
H4NA 0.1249 0.0627 0.0832 0.049 Uiso calc R 1 H
H4NB -0.0177 0.2054 0.0944 0.049 Uiso calc R 1 H
N5 0.6355(2) 0.2906(2) 0.16278(14) 0.0375(4) Uani d D 1 N
N6 -0.0187(2) 0.4357(2) 0.22588(14) 0.0383(5) Uani d . 1 N
O3 -0.4086(3) 0.6420(2) 0.45856(14) 0.0692(6) Uani d . 1 O
N8 0.0611(3) 0.8285(2) 0.17842(15) 0.0464(5) Uani d . 1 N
N9 0.1116(3) 0.6357(3) 0.43963(18) 0.0657(7) Uani d . 1 N
N10 -0.4574(3) 0.8736(2) 0.19694(14) 0.0446(5) Uani d . 1 N
N11 -0.3116(3) 1.0431(2) 0.41346(15) 0.0494(5) Uani d . 1 N
C1 0.1832(3) 0.0516(3) 0.36375(18) 0.0487(6) Uani d . 1 C
H1A 0.2763 -0.0422 0.3479 0.058 Uiso calc R 1 H
H1B 0.1128 0.0377 0.4206 0.058 Uiso calc R 1 H
C2 0.2548(3) 0.1685(3) 0.37641(16) 0.0422(6) Uani d . 1 C
H2A 0.1624 0.2578 0.4011 0.051 Uiso calc R 1 H
H2B 0.3363 0.1330 0.4199 0.051 Uiso calc R 1 H
C3 0.3868(3) 0.3335(2) 0.29182(15) 0.0318(5) Uani d . 1 C
H3A 0.4719 0.3083 0.3331 0.038 Uiso calc R 1 H
H3B 0.2847 0.4115 0.3211 0.038 Uiso calc R 1 H
C4 0.4559(3) 0.3972(2) 0.20284(15) 0.0312(5) Uani d . 1 C
C5 0.3478(3) 0.4329(2) 0.12536(15) 0.0328(5) Uani d . 1 C
H5A 0.2368 0.5085 0.1465 0.039 Uiso calc R 1 H
H5B 0.4037 0.4741 0.0730 0.039 Uiso calc R 1 H
C6 0.2123(3) 0.3470(3) 0.01910(16) 0.0457(6) Uani d . 1 C
H6A 0.2737 0.3769 -0.0362 0.055 Uiso calc R 1 H
H6B 0.1067 0.4300 0.0384 0.055 Uiso calc R 1 H
C7 0.1713(3) 0.2153(3) -0.00112(17) 0.0537(7) Uani d . 1 C
H7A 0.0898 0.2438 -0.0446 0.064 Uiso calc R 1 H
H7B 0.2753 0.1373 -0.0286 0.064 Uiso calc R 1 H
C8 0.4822(3) 0.5369(3) 0.2282(2) 0.0486(6) Uani d . 1 C
H8A 0.3743 0.6072 0.2564 0.058 Uiso calc R 1 H
H8B 0.5255 0.5802 0.1732 0.058 Uiso calc R 1 H
H8C 0.5632 0.5106 0.2710 0.058 Uiso calc R 1 H
C9 -0.0858(3) 0.5470(2) 0.26230(15) 0.0309(5) Uani d . 1 C
N7 -0.3177(3) 0.6788(2) 0.40502(13) 0.0380(4) Uani d . 1 N
C11 -0.0329(3) 0.7968(2) 0.23372(16) 0.0337(5) Uani d . 1 C
C12 0.0015(3) 0.6711(3) 0.39785(17) 0.0408(5) Uani d . 1 C
C13 -0.3552(3) 0.8191(2) 0.24329(15) 0.0325(5) Uani d . 1 C
C14 -0.2636(3) 0.9302(2) 0.37982(15) 0.0342(5) Uani d . 1 C
O2' 0.6747(15) 0.1657(10) 0.1960(14) 0.068(4) Uani d PD 0.50 O
H4OA 0.221(5) 0.662(4) 0.5513(15) 0.105(15) Uiso d D 1 H
H4OB 0.270(4) 0.764(2) 0.5843(19) 0.071(11) Uiso d D 1 H
H5OA -0.586(4) 0.853(4) 0.0936(15) 0.065(10) Uiso d D 1 H
H5OB -0.706(3) 0.815(4) 0.072(2) 0.068(10) Uiso d D 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu 0.03029(15) 0.03079(15) 0.02506(15) -0.01437(11) -0.00042(10) -0.00438(10)
Fe 0.02927(17) 0.02657(17) 0.02740(17) -0.00988(13) 0.00095(13) -0.00527(12)
O1 0.0360(10) 0.0706(13) 0.0622(12) -0.0185(9) 0.0076(9) 0.0141(10)
O2 0.018(5) 0.052(3) 0.078(4) -0.005(2) -0.002(4) 0.031(3)
O4 0.0621(12) 0.0578(12) 0.0510(12) -0.0318(10) -0.0077(10) -0.0001(9)
O5 0.0446(11) 0.0839(15) 0.0422(11) -0.0244(11) -0.0038(9) -0.0080(10)
N1 0.0459(12) 0.0410(11) 0.0428(11) -0.0267(10) 0.0037(9) -0.0053(9)
N2 0.0246(8) 0.0279(9) 0.0256(9) -0.0075(7) -0.0013(7) 0.0030(7)
N3 0.0236(9) 0.0381(10) 0.0254(9) -0.0078(8) -0.0040(7) 0.0006(7)
N4 0.0308(10) 0.0463(12) 0.0455(11) -0.0132(9) -0.0048(9) -0.0153(9)
N5 0.0255(10) 0.0426(12) 0.0447(12) -0.0130(9) -0.0062(9) 0.0022(9)
N6 0.0337(10) 0.0317(10) 0.0452(11) -0.0105(8) 0.0062(9) -0.0101(9)
O3 0.0724(14) 0.0677(13) 0.0628(13) -0.0366(12) 0.0283(11) -0.0036(11)
N8 0.0441(12) 0.0526(13) 0.0474(12) -0.0271(11) 0.0044(10) -0.0068(10)
N9 0.0538(15) 0.0768(18) 0.0572(15) -0.0053(13) -0.0207(13) -0.0148(13)
N10 0.0439(12) 0.0485(12) 0.0404(12) -0.0139(10) -0.0082(10) -0.0074(10)
N11 0.0690(15) 0.0354(12) 0.0425(12) -0.0168(11) -0.0075(11) -0.0070(10)
C1 0.0463(14) 0.0451(14) 0.0485(15) -0.0182(12) 0.0052(12) 0.0153(12)
C2 0.0402(13) 0.0610(16) 0.0256(11) -0.0217(12) -0.0022(10) 0.0090(11)
C3 0.0304(11) 0.0379(12) 0.0287(11) -0.0135(9) -0.0049(9) -0.0041(9)
C4 0.0238(10) 0.0324(11) 0.0377(12) -0.0113(9) -0.0037(9) 0.0001(9)
C5 0.0272(11) 0.0345(12) 0.0363(12) -0.0129(9) -0.0041(9) 0.0095(9)
C6 0.0390(13) 0.0704(18) 0.0273(12) -0.0191(12) -0.0115(10) 0.0115(11)
C7 0.0445(15) 0.087(2) 0.0307(13) -0.0222(14) -0.0082(11) -0.0149(13)
C8 0.0453(15) 0.0409(14) 0.0672(18) -0.0242(12) -0.0081(13) -0.0042(13)
C9 0.0272(11) 0.0317(12) 0.0329(11) -0.0118(9) 0.0005(9) -0.0018(9)
N7 0.0421(11) 0.0309(10) 0.0363(11) -0.0113(9) 0.0043(9) -0.0067(8)
C11 0.0347(12) 0.0307(11) 0.0380(12) -0.0134(10) -0.0046(10) -0.0087(9)
C12 0.0415(13) 0.0391(13) 0.0365(13) -0.0084(11) -0.0028(11) -0.0097(10)
C13 0.0347(12) 0.0300(11) 0.0329(11) -0.0141(10) 0.0032(10) -0.0089(9)
C14 0.0400(12) 0.0338(12) 0.0287(11) -0.0137(10) -0.0043(9) -0.0015(9)
O2' 0.017(5) 0.047(4) 0.115(6) 0.003(3) 0.016(4) 0.017(4)
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'
Fe Fe 0.3463 0.8444 '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_publ_flag
N1 Cu N4 95.69(8) yes
N1 Cu N2 85.80(8) ?
N4 Cu N2 163.66(7) yes
N1 Cu N3 176.38(8) yes
N4 Cu N3 85.49(8) ?
N2 Cu N3 92.11(7) yes
N1 Cu N6 93.43(8) ?
N4 Cu N6 97.44(8) ?
N2 Cu N6 98.71(7) ?
N3 Cu N6 89.80(7) ?
N7 Fe C13 94.64(10) ?
N7 Fe C14 93.92(9) ?
C13 Fe C14 87.93(9) ?
N7 Fe C12 95.20(10) ?
C13 Fe C12 169.74(10) yes
C14 Fe C12 88.52(10) ?
N7 Fe C9 94.46(9) ?
C13 Fe C9 92.65(9) ?
C14 Fe C9 171.53(9) yes
C12 Fe C9 89.46(9) ?
N7 Fe C11 178.87(9) yes
C13 Fe C11 85.45(9) ?
C14 Fe C11 87.21(9) ?
C12 Fe C11 84.76(10) ?
C9 Fe C11 84.41(9) ?
H4OA O4 H4OB 109(3) ?
H5OA O5 H5OB 106(3) ?
C1 N1 Cu 109.09(14) ?
C1 N1 H1NA 109.9 ?
Cu N1 H1NA 109.9 ?
C1 N1 H1NB 109.9 ?
Cu N1 H1NB 109.9 ?
H1NA N1 H1NB 108.3 ?
C3 N2 C2 110.02(17) ?
C3 N2 Cu 118.11(13) ?
C2 N2 Cu 106.39(13) ?
C3 N2 H2N 107.3 ?
C2 N2 H2N 107.3 ?
Cu N2 H2N 107.3 ?
C5 N3 C6 111.53(18) ?
C5 N3 Cu 115.17(13) ?
C6 N3 Cu 103.63(13) ?
C5 N3 H3N 108.8 ?
C6 N3 H3N 108.8 ?
Cu N3 H3N 108.8 ?
C7 N4 Cu 109.33(14) ?
C7 N4 H4NA 109.8 ?
Cu N4 H4NA 109.8 ?
C7 N4 H4NB 109.8 ?
Cu N4 H4NB 109.8 ?
H4NA N4 H4NB 108.3 ?
O2 N5 O2' 17.7(12) ?
O2 N5 O1 118.0(7) ?
O2' N5 O1 127.7(8) ?
O2 N5 C4 124.5(8) ?
O2' N5 C4 114.4(7) ?
O1 N5 C4 117.11(18) ?
C9 N6 Cu 157.02(18) yes
N1 C1 C2 107.74(19) ?
N1 C1 H1A 110.2 ?
C2 C1 H1A 110.2 ?
N1 C1 H1B 110.2 ?
C2 C1 H1B 110.2 ?
H1A C1 H1B 108.5 ?
N2 C2 C1 108.85(19) ?
N2 C2 H2A 109.9 ?
C1 C2 H2A 109.9 ?
N2 C2 H2B 109.9 ?
C1 C2 H2B 109.9 ?
H2A C2 H2B 108.3 ?
N2 C3 C4 117.77(17) ?
N2 C3 H3A 107.9 ?
C4 C3 H3A 107.9 ?
N2 C3 H3B 107.9 ?
C4 C3 H3B 107.9 ?
H3A C3 H3B 107.2 ?
C3 C4 C5 116.34(17) ?
C3 C4 N5 110.60(17) ?
C5 C4 N5 106.64(17) ?
C3 C4 C8 107.39(18) ?
C5 C4 C8 110.07(19) ?
N5 C4 C8 105.25(17) ?
N3 C5 C4 114.30(17) ?
N3 C5 H5A 108.7 ?
C4 C5 H5A 108.7 ?
N3 C5 H5B 108.7 ?
C4 C5 H5B 108.7 ?
H5A C5 H5B 107.6 ?
N3 C6 C7 108.4(2) ?
N3 C6 H6A 110.0 ?
C7 C6 H6A 110.0 ?
N3 C6 H6B 110.0 ?
C7 C6 H6B 110.0 ?
H6A C6 H6B 108.4 ?
N4 C7 C6 108.85(19) ?
N4 C7 H7A 109.9 ?
C6 C7 H7A 109.9 ?
N4 C7 H7B 109.9 ?
C6 C7 H7B 109.9 ?
H7A C7 H7B 108.3 ?
C4 C8 H8A 109.5 ?
C4 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C4 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
N6 C9 Fe 176.73(19) yes
O3 N7 Fe 179.1(2) yes
N8 C11 Fe 177.8(2) yes
N9 C12 Fe 179.2(2) yes
N10 C13 Fe 177.0(2) yes
N11 C14 Fe 177.4(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N1 2.0019(19) yes
Cu N4 2.0076(19) yes
Cu N2 2.0093(17) yes
Cu N3 2.0322(18) yes
Cu N6 2.2915(19) yes
Fe N7 1.651(2) yes
Fe C13 1.939(3) yes
Fe C14 1.940(2) yes
Fe C12 1.941(3) yes
Fe C9 1.944(2) yes
Fe C11 1.948(2) yes
O1 N5 1.222(3) ?
O2 N5 1.216(4) ?
O4 H4OA 0.83(3) ?
O4 H4OB 0.84(3) ?
O5 H5OA 0.81(3) ?
O5 H5OB 0.82(3) ?
N1 C1 1.467(3) ?
N1 H1NA 0.90 ?
N1 H1NB 0.90 ?
N2 C3 1.473(3) ?
N2 C2 1.490(3) ?
N2 H2N 0.91 ?
N3 C5 1.473(3) ?
N3 C6 1.480(3) ?
N3 H3N 0.91 ?
N4 C7 1.466(3) ?
N4 H4NA 0.90 ?
N4 H4NB 0.90 ?
N5 O2' 1.217(4) ?
N5 C4 1.532(3) ?
N6 C9 1.141(3) yes
O3 N7 1.135(3) yes
N8 C11 1.143(3) ?
N9 C12 1.135(3) ?
N10 C13 1.139(3) ?
N11 C14 1.136(3) ?
C1 C2 1.507(4) ?
C1 H1A 0.97 ?
C1 H1B 0.97 ?
C2 H2A 0.97 ?
C2 H2B 0.97 ?
C3 C4 1.518(3) ?
C3 H3A 0.97 ?
C3 H3B 0.97 ?
C4 C5 1.519(3) ?
C4 C8 1.535(3) ?
C5 H5A 0.97 ?
C5 H5B 0.97 ?
C6 C7 1.505(4) ?
C6 H6A 0.97 ?
C6 H6B 0.97 ?
C7 H7A 0.97 ?
C7 H7B 0.97 ?
C8 H8A 0.96 ?
C8 H8B 0.96 ?
C8 H8C 0.96 ?
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
_geom_hbond_publ_flag
O4 H4OA N9 . 0.83(3) 2.09(3) 2.905(4) 167(4) yes
O4 H4OB N11 2_576 0.84(3) 2.03(2) 2.847(3) 165(3) yes
O5 H5OA N10 . 0.81(3) 2.07(3) 2.879(3) 173(3) yes
O5 H5OB N8 1_455 0.82(3) 2.26(3) 3.014(4) 153(3) yes
N1 H1NA O4 2_566 0.90 2.15 3.023(3) 162 yes
N1 H1NB N8 1_545 0.90 2.38 3.278(3) 172 yes
N2 H2N N10 1_645 0.91 2.52 3.251(3) 138 yes
N3 H3N O5 2_565 0.91 2.20 2.996(3) 145 yes
N4 H4NA O5 1_645 0.90 2.41 3.147(3) 140 yes
N4 H4NB O1 1_455 0.90 2.17 3.058(3) 170 yes
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
N4 Cu N1 C1 152.24(16)
N2 Cu N1 C1 -11.42(16)
N6 Cu N1 C1 -109.92(16)
N1 Cu N2 C3 -140.67(15)
N4 Cu N2 C3 123.4(3)
N3 Cu N2 C3 42.29(15)
N6 Cu N2 C3 -47.83(15)
N1 Cu N2 C2 -16.51(14)
N4 Cu N2 C2 -112.4(3)
N3 Cu N2 C2 166.46(14)
N6 Cu N2 C2 76.33(15)
N4 Cu N3 C5 148.07(15)
N2 Cu N3 C5 -48.12(14)
N6 Cu N3 C5 50.59(14)
N4 Cu N3 C6 25.98(15)
N2 Cu N3 C6 -170.21(15)
N6 Cu N3 C6 -71.50(15)
N1 Cu N4 C7 -175.14(17)
N2 Cu N4 C7 -80.7(3)
N3 Cu N4 C7 1.42(16)
N6 Cu N4 C7 90.64(17)
N1 Cu N6 C9 89.6(5)
N4 Cu N6 C9 -174.2(4)
N2 Cu N6 C9 3.3(5)
N3 Cu N6 C9 -88.8(5)
Cu N1 C1 C2 36.7(2)
C3 N2 C2 C1 170.19(19)
Cu N2 C2 C1 41.2(2)
N1 C1 C2 N2 -52.2(3)
C2 N2 C3 C4 -172.28(18)
Cu N2 C3 C4 -49.9(2)
N2 C3 C4 C5 53.0(3)
N2 C3 C4 N5 -68.8(2)
N2 C3 C4 C8 176.85(18)
O2 N5 C4 C3 -2.1(10)
O2' N5 C4 C3 14.6(10)
O1 N5 C4 C3 -174.57(19)
O2 N5 C4 C5 -129.5(10)
O2' N5 C4 C5 -112.8(10)
O1 N5 C4 C5 58.0(2)
O2 N5 C4 C8 113.6(10)
O2' N5 C4 C8 130.3(10)
O1 N5 C4 C8 -58.9(3)
C6 N3 C5 C4 179.42(18)
Cu N3 C5 C4 61.7(2)
C3 C4 C5 N3 -59.4(2)
N5 C4 C5 N3 64.5(2)
C8 C4 C5 N3 178.14(18)
C5 N3 C6 C7 -173.10(19)
Cu N3 C6 C7 -48.6(2)
Cu N4 C7 C6 -28.8(2)
N3 C6 C7 N4 52.8(3)