##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
;
_chemical_name_common     ?
_chemical_formula_moiety     'C6 H24 N6 Zn, O4 S'
_chemical_formula_sum     'C6 H24 N6 O4 S Zn'
_chemical_formula_iupac     '[Zn (C2 H8 N2)3]2+, S O4 2-'
_chemical_formula_weight     341.74
_chemical_melting_point     ?
_symmetry_cell_setting     trigonal
_symmetry_space_group_name_H-M     'P -3'
_symmetry_space_group_name_Hall     '-P 3'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
_cell_length_a     8.89410(11)
_cell_length_b     8.89410(11)
_cell_length_c     9.68482(13)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     120.00
_cell_volume     663.477(15)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     13054
_cell_measurement_theta_min     2.10
_cell_measurement_theta_max     34.98
_cell_measurement_temperature     110(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.30
_exptl_crystal_size_mid     0.09
_exptl_crystal_size_min     0.09
_exptl_crystal_density_diffrn     1.711
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     360
_exptl_absorpt_coefficient_mu     2.027
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2008a)'
_exptl_absorpt_correction_T_min     0.6118
_exptl_absorpt_correction_T_max     0.8722
_exptl_special_details
;
;
_diffrn_ambient_temperature     110(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius KappaCCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     11327
_diffrn_reflns_av_R_equivalents     0.0283
_diffrn_reflns_av_sigmaI/netI     0.0148
_diffrn_reflns_theta_min     2.10
_diffrn_reflns_theta_max     30.50
_diffrn_reflns_theta_full     30.50
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     1355
_reflns_number_gt     1338
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0157
_refine_ls_R_factor_gt     0.0153
_refine_ls_wR_factor_gt     0.0374
_refine_ls_wR_factor_ref     0.0375
_refine_ls_goodness_of_fit_ref     1.064
_refine_ls_restrained_S_all     1.064
_refine_ls_number_reflns     1355
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0207P)²+0.1294P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.478
_refine_diff_density_min     -0.263
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Zn' 'Zn' 0.2839 1.4301
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Nonius, 1999)'
_computing_cell_refinement     'PEAKREF (Schreurs, 2005)'
_computing_data_reduction
;
EVAL15 (Schreurs et al., 2010), SADABS (Sheldrick,
2008a)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008b)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008b)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     'manual edit of SHELXL cif file'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Zn Zn1 0.6667 0.3333 0.26905(3) 0.00786(6) Uani d S 1 . .
    N N1 0.44778(14) 0.29824(14) 0.13945(11) 0.0123(2) Uani d . 1 . .
    H H1N 0.423(2) 0.380(2) 0.1516(16) 0.014(4) Uiso d . 1 . .
    H H2N 0.473(2) 0.302(2) 0.0548(17) 0.020(4) Uiso d . 1 . .
    N N2 0.45376(13) 0.12770(14) 0.38458(10) 0.01029(17) Uani d . 1 . .
    H H3N 0.466(2) 0.150(2) 0.4679(18) 0.018(4) Uiso d . 1 . .
    H H4N 0.455(2) 0.035(2) 0.3663(15) 0.009(4) Uiso d . 1 . .
    C C1 0.29803(15) 0.12899(16) 0.17684(12) 0.0135(2) Uani d . 1 . .
    H H1A 0.3102 0.0343 0.1346 0.016 Uiso calc R 1 . .
    H H1B 0.1896 0.1209 0.1419 0.016 Uiso calc R 1 . .
    C C2 0.28991(15) 0.11072(16) 0.33360(12) 0.0128(2) Uani d . 1 . .
    H H2A 0.2715 0.2018 0.3754 0.015 Uiso calc R 1 . .
    H H2B 0.1914 -0.0039 0.3602 0.015 Uiso calc R 1 . .
    S S1 0.3333 0.6667 0.25564(4) 0.00718(9) Uani d S 1 . .
    O O1 0.31833(13) 0.50281(11) 0.30687(9) 0.01705(18) Uani d . 1 . .
    O O2 0.3333 0.6667 0.10375(15) 0.0242(4) Uani d S 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    Zn1 N1 . 2.2035(11) y
    Zn1 N1 3_665 2.2035(11) ?
    Zn1 N1 2_655 2.2035(11) ?
    Zn1 N2 . 2.1724(10) y
    Zn1 N2 2_655 2.1724(10) ?
    Zn1 N2 3_665 2.1724(10) ?
    N1 C1 . 1.4718(15) y
    N1 H1N . 0.869(17) ?
    N1 H2N . 0.846(17) ?
    N2 C2 . 1.4732(16) y
    N2 H3N . 0.824(17) ?
    N2 H4N . 0.847(16) ?
    C1 C2 . 1.5246(17) y
    C1 H1A . 0.9900 ?
    C1 H1B . 0.9900 ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    S1 O2 . 1.4711(15) ?
    S1 O1 3_565 1.4809(9) ?
    S1 O1 2_665 1.4810(9) ?
    S1 O1 . 1.4810(8) ?
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 Zn1 N2 . 2_655 95.86(3) ?
    N2 Zn1 N2 . 3_665 95.86(3) ?
    N2 Zn1 N2 2_655 3_665 95.86(3) ?
    N1 Zn1 N2 . . 80.66(4) y
    N1 Zn1 N2 . 2_655 170.58(4) y
    N2 Zn1 N1 3_665 . 93.21(4) ?
    N2 Zn1 N1 . 3_665 170.58(4) ?
    N2 Zn1 N1 2_655 3_665 93.21(4) ?
    N2 Zn1 N1 3_665 3_665 80.66(4) ?
    N1 Zn1 N1 . 3_665 90.76(4) ?
    N2 Zn1 N1 . 2_655 93.21(4) ?
    N2 Zn1 N1 2_655 2_655 80.66(4) ?
    N2 Zn1 N1 3_665 2_655 170.58(4) ?
    N1 Zn1 N1 . 2_655 90.76(4) ?
    N1 Zn1 N1 3_665 2_655 90.76(4) ?
    C1 N1 Zn1 . . 106.76(7) y
    C1 N1 H1N . . 110.0(11) ?
    Zn1 N1 H1N . . 112.5(10) ?
    C1 N1 H2N . . 111.2(13) ?
    Zn1 N1 H2N . . 110.5(11) ?
    H1N N1 H2N . . 105.9(16) ?
    C2 N2 Zn1 . . 108.35(7) y
    C2 N2 H3N . . 110.9(13) ?
    Zn1 N2 H3N . . 110.4(11) ?
    C2 N2 H4N . . 108.7(10) ?
    Zn1 N2 H4N . . 106.5(10) ?
    H3N N2 H4N . . 111.9(17) ?
    N1 C1 C2 . . 108.93(9) ?
    N1 C1 H1A . . 109.9 ?
    C2 C1 H1A . . 109.9 ?
    N1 C1 H1B . . 109.9 ?
    C2 C1 H1B . . 109.9 ?
    H1A C1 H1B . . 108.3 ?
    N2 C2 C1 . . 109.34(9) ?
    N2 C2 H2A . . 109.8 ?
    C1 C2 H2A . . 109.8 ?
    N2 C2 H2B . . 109.8 ?
    C1 C2 H2B . . 109.8 ?
    H2A C2 H2B . . 108.3 ?
    O2 S1 O1 . 3_565 109.57(4) ?
    O2 S1 O1 . 2_665 109.57(4) ?
    O1 S1 O1 3_565 2_665 109.37(4) ?
    O2 S1 O1 . . 109.57(4) ?
    O1 S1 O1 3_565 . 109.37(4) ?
    O1 S1 O1 2_665 . 109.37(4) ?
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_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N2 Zn1 N1 C1 . . . . -17.09(8) ?
    N2 Zn1 N1 C1 3_665 . . . -112.51(8) ?
    N1 Zn1 N1 C1 3_665 . . . 166.81(7) ?
    N1 Zn1 N1 C1 2_655 . . . 76.04(9) ?
    N2 Zn1 N2 C2 2_655 . . . 175.95(8) ?
    N2 Zn1 N2 C2 3_665 . . . 79.42(10) ?
    N1 Zn1 N2 C2 . . . . -12.88(7) ?
    N1 Zn1 N2 C2 2_655 . . . -103.12(8) ?
    Zn1 N1 C1 C2 . . . . 43.76(11) ?
    Zn1 N2 C2 C1 . . . . 40.43(11) ?
    N1 C1 C2 N2 . . . . -58.02(13) ?
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
    N1 H1N O1 . 0.869(17) 2.308(17) 3.0593(14) 144.8(14)
    N1 H2N O2 4_665 0.846(17) 2.220(17) 2.9711(16) 148.0(15)
    N2 H3N O1 5_556 0.824(17) 2.205(17) 3.0257(13) 173.7(19)
    N2 H4N O1 2_655 0.847(16) 2.242(17) 3.0818(16) 171.5(15)
data_II
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
;
_chemical_name_common     ?
_chemical_formula_moiety     'C6 H24 Cu N6, O4 S'
_chemical_formula_sum     'C6 H24 Cu N6 O4 S'
_chemical_formula_iupac     '[Cu (C2 H8 N2)3]2+, S O4 2-'
_chemical_formula_weight     339.91
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'A -1'
_symmetry_space_group_name_Hall     '-A 1'
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'
_cell_length_a     8.8749(7)
_cell_length_b     17.6358(11)
_cell_length_c     19.1559(11)
_cell_angle_alpha     89.582(3)
_cell_angle_beta     90.296(5)
_cell_angle_gamma     119.845(4)
_cell_volume     2600.5(3)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     5801
_cell_measurement_theta_min     3.45
_cell_measurement_theta_max     27.49
_cell_measurement_temperature     110(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.33
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.06
_exptl_crystal_density_diffrn     1.736
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1432
_exptl_absorpt_coefficient_mu     1.859
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(TWINABS; Sheldrick, 2008a)'
_exptl_absorpt_correction_T_min     0.60
_exptl_absorpt_correction_T_max     0.75
_exptl_special_details
;
;
_diffrn_ambient_temperature     110(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius KappaCCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     18964
_diffrn_reflns_av_R_equivalents     0.0330
_diffrn_reflns_av_sigmaI/netI     0.0337
_diffrn_reflns_theta_min     1.70
_diffrn_reflns_theta_max     27.77
_diffrn_reflns_theta_full     27.77
_diffrn_measured_fraction_theta_max     0.950
_diffrn_measured_fraction_theta_full     0.950
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -23
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     5825
_reflns_number_gt     4478
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0548
_refine_ls_R_factor_gt     0.0325
_refine_ls_wR_factor_gt     0.0669
_refine_ls_wR_factor_ref     0.0757
_refine_ls_goodness_of_fit_ref     1.018
_refine_ls_restrained_S_all     1.018
_refine_ls_number_reflns     5825
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0334P)²+3.8394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.772
_refine_diff_density_min     -0.629
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT (Nonius, 1999)'
_computing_cell_refinement     'PEAKREF (Schreurs, 2005)'
_computing_data_reduction
;
EVAL14 (Duisenberg et al., 2003), TWINABS (Sheldrick,
2008a)
;
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008b)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008b)'
_computing_molecular_graphics     'PLATON (Spek, 2009)'
_computing_publication_material     'manual edit of SHELXL cif file'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cu Cu1 0.33615(6) 0.33809(4) 0.12285(3) 0.00794(10) Uani d . 1 . .
    N N1 0.5694(4) 0.4426(2) 0.05170(18) 0.0123(8) Uani d . 1 . .
    H H1N 0.5537 0.4261 0.0056 0.015 Uiso calc R 1 . .
    H H2N 0.5815 0.4973 0.0553 0.015 Uiso calc R 1 . .
    N N2 0.5460(4) 0.3584(2) 0.18329(17) 0.0116(7) Uani d . 1 . .
    H H3N 0.5234 0.3634 0.2293 0.014 Uiso calc R 1 . .
    H H4N 0.5623 0.3110 0.1796 0.014 Uiso calc R 1 . .
    N N3 0.3161(5) 0.4319(2) 0.17775(17) 0.0117(7) Uani d . 1 . .
    H H5N 0.3283 0.4254 0.2248 0.014 Uiso calc R 1 . .
    H H6N 0.4017 0.4867 0.1642 0.014 Uiso calc R 1 . .
    N N4 0.1334(4) 0.3322(2) 0.06618(18) 0.0118(8) Uani d . 1 . .
    H H7N 0.1564 0.3345 0.0192 0.014 Uiso calc R 1 . .
    H H8N 0.0331 0.2805 0.0755 0.014 Uiso calc R 1 . .
    N N5 0.3296(5) 0.2359(2) 0.06962(16) 0.0119(7) Uani d . 1 . .
    H H9N 0.3213 0.2436 0.0225 0.014 Uiso calc R 1 . .
    H H10N 0.4311 0.2351 0.0776 0.014 Uiso calc R 1 . .
    N N6 0.1473(5) 0.2203(2) 0.19669(18) 0.0152(8) Uani d . 1 . .
    H H11N 0.1801 0.2322 0.2427 0.018 Uiso calc R 1 . .
    H H12N 0.0341 0.2080 0.1920 0.018 Uiso calc R 1 . .
    C C1 0.7180(5) 0.4399(3) 0.0821(2) 0.0139(9) Uani d . 1 . .
    H H1A 0.8272 0.4921 0.0672 0.017 Uiso calc R 1 . .
    H H1B 0.7199 0.3873 0.0657 0.017 Uiso calc R 1 . .
    C C2 0.7047(5) 0.4378(3) 0.1615(2) 0.0139(9) Uani d . 1 . .
    H H2A 0.8075 0.4383 0.1823 0.017 Uiso calc R 1 . .
    H H2B 0.7018 0.4901 0.1779 0.017 Uiso calc R 1 . .
    C C3 0.1422(5) 0.4212(3) 0.1631(2) 0.0124(9) Uani d . 1 . .
    H H3A 0.1389 0.4743 0.1770 0.015 Uiso calc R 1 . .
    H H3B 0.0516 0.3707 0.1894 0.015 Uiso calc R 1 . .
    C C4 0.1112(6) 0.4065(3) 0.0856(2) 0.0140(9) Uani d . 1 . .
    H H4A -0.0078 0.3938 0.0738 0.017 Uiso calc R 1 . .
    H H4B 0.1948 0.4595 0.0596 0.017 Uiso calc R 1 . .
    C C5 0.1809(5) 0.1519(3) 0.0919(2) 0.0137(9) Uani d . 1 . .
    H H5A 0.1952 0.1031 0.0744 0.016 Uiso calc R 1 . .
    H H5B 0.0722 0.1457 0.0720 0.016 Uiso calc R 1 . .
    C C6 0.1693(6) 0.1477(3) 0.1708(2) 0.0149(9) Uani d . 1 . .
    H H6A 0.0694 0.0911 0.1856 0.018 Uiso calc R 1 . .
    H H6B 0.2764 0.1520 0.1907 0.018 Uiso calc R 1 . .
    Cu Cu2 0.32986(6) 0.33160(4) 0.62178(3) 0.00803(10) Uani d . 1 . .
    N N7 0.1283(5) 0.3483(2) 0.55075(18) 0.0138(8) Uani d . 1 . .
    H H13N 0.1648 0.3597 0.5051 0.017 Uiso calc R 1 . .
    H H14N 0.0199 0.2993 0.5525 0.017 Uiso calc R 1 . .
    N N8 0.2854(4) 0.4119(2) 0.68437(18) 0.0143(8) Uani d . 1 . .
    H H15N 0.2717 0.3922 0.7298 0.017 Uiso calc R 1 . .
    H H16N 0.3796 0.4675 0.6827 0.017 Uiso calc R 1 . .
    N N9 0.1434(4) 0.2236(2) 0.67346(18) 0.0120(8) Uani d . 1 . .
    H H17N 0.1593 0.2313 0.7209 0.014 Uiso calc R 1 . .
    H H18N 0.0347 0.2146 0.6625 0.014 Uiso calc R 1 . .
    N N10 0.3447(5) 0.2414(2) 0.55943(16) 0.0120(7) Uani d . 1 . .
    H H19N 0.3460 0.2561 0.5132 0.014 Uiso calc R 1 . .
    H H20N 0.4448 0.2399 0.5690 0.014 Uiso calc R 1 . .
    N N11 0.5369(5) 0.4353(2) 0.57148(19) 0.0126(8) Uani d . 1 . .
    H H21N 0.5232 0.4274 0.5240 0.015 Uiso calc R 1 . .
    H H22N 0.5383 0.4864 0.5821 0.015 Uiso calc R 1 . .
    N N12 0.5659(5) 0.3477(2) 0.69349(19) 0.0168(8) Uani d . 1 . .
    H H23N 0.5413 0.3472 0.7401 0.020 Uiso calc R 1 . .
    H H24N 0.5921 0.3043 0.6849 0.020 Uiso calc R 1 . .
    C C7 0.1281(6) 0.4229(3) 0.5824(2) 0.0150(9) Uani d . 1 . .
    H H7A 0.0239 0.4254 0.5671 0.018 Uiso calc R 1 . .
    H H7B 0.2324 0.4776 0.5674 0.018 Uiso calc R 1 . .
    C C8 0.1278(5) 0.4140(3) 0.6616(2) 0.0144(9) Uani d . 1 . .
    H H8A 0.1253 0.4640 0.6836 0.017 Uiso calc R 1 . .
    H H8B 0.0228 0.3595 0.6766 0.017 Uiso calc R 1 . .
    C C9 0.1594(5) 0.1473(2) 0.6515(2) 0.0136(9) Uani d . 1 . .
    H H9A 0.0512 0.0922 0.6623 0.016 Uiso calc R 1 . .
    H H9B 0.2570 0.1469 0.6764 0.016 Uiso calc R 1 . .
    C C10 0.1922(5) 0.1558(3) 0.5738(2) 0.0128(9) Uani d . 1 . .
    H H10A 0.2132 0.1087 0.5576 0.015 Uiso calc R 1 . .
    H H10B 0.0896 0.1506 0.5488 0.015 Uiso calc R 1 . .
    C C11 0.7034(5) 0.4422(3) 0.5928(2) 0.0165(9) Uani d . 1 . .
    H H11A 0.8011 0.4994 0.5779 0.020 Uiso calc R 1 . .
    H H11B 0.7168 0.3956 0.5701 0.020 Uiso calc R 1 . .
    C C12 0.7069(5) 0.4330(3) 0.6717(2) 0.0157(9) Uani d . 1 . .
    H H12A 0.8197 0.4393 0.6863 0.019 Uiso calc R 1 . .
    H H12B 0.6940 0.4797 0.6943 0.019 Uiso calc R 1 . .
    S S1 0.34565(13) 0.33906(8) 0.37088(6) 0.00867(17) Uani d . 1 . .
    O O1 0.1843(4) 0.33810(19) 0.38979(15) 0.0205(7) Uani d . 1 . .
    O O2 0.4601(4) 0.3625(2) 0.43202(15) 0.0290(8) Uani d . 1 . .
    O O3 0.4363(4) 0.40648(17) 0.31547(14) 0.0203(7) Uani d . 1 . .
    O O4 0.3076(4) 0.25405(18) 0.34456(16) 0.0285(8) Uani d . 1 . .
    S S2 0.31922(13) 0.32563(7) 0.88148(5) 0.00915(19) Uani d . 1 . .
    O O5 0.4970(4) 0.39721(19) 0.89031(19) 0.0334(9) Uani d . 1 . .
    O O6 0.3007(4) 0.24660(17) 0.91696(14) 0.0178(6) Uani d . 1 . .
    O O7 0.1981(4) 0.3494(2) 0.91273(15) 0.0258(7) Uani d . 1 . .
    O O8 0.2764(5) 0.3063(2) 0.80775(14) 0.0385(9) Uani d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 N1 . 2.395(3) y
    Cu1 N2 . 2.063(3) y
    Cu1 N3 . 2.048(3) y
    Cu1 N4 . 2.055(3) y
    Cu1 N5 . 2.052(3) y
    Cu1 N6 . 2.375(3) y
    N1 C1 . 1.461(5) ?
    N1 H1N . 0.9200 ?
    N1 H2N . 0.9200 ?
    N2 C2 . 1.468(5) ?
    N2 H3N . 0.9200 ?
    N2 H4N . 0.9200 ?
    N3 C3 . 1.484(5) ?
    N3 H5N . 0.9200 ?
    N3 H6N . 0.9200 ?
    N4 C4 . 1.468(5) ?
    N4 H7N . 0.9200 ?
    N4 H8N . 0.9200 ?
    N5 C5 . 1.473(5) ?
    N5 H9N . 0.9200 ?
    N5 H10N . 0.9200 ?
    N6 C6 . 1.478(5) ?
    N6 H11N . 0.9200 ?
    N6 H12N . 0.9200 ?
    C1 C2 . 1.523(5) ?
    C1 H1A . 0.9900 ?
    C1 H1B . 0.9900 ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C3 C4 . 1.509(6) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C4 H4A . 0.9900 ?
    C4 H4B . 0.9900 ?
    C5 C6 . 1.513(5) ?
    C5 H5A . 0.9900 ?
    C5 H5B . 0.9900 ?
    C6 H6A . 0.9900 ?
    C6 H6B . 0.9900 ?
    Cu2 N7 . 2.373(3) y
    Cu2 N8 . 2.045(3) y
    Cu2 N9 . 2.049(3) y
    Cu2 N10 . 2.052(3) y
    Cu2 N11 . 2.073(3) y
    Cu2 N12 . 2.396(4) y
    N7 C7 . 1.452(5) ?
    N7 H13N . 0.9200 ?
    N7 H14N . 0.9200 ?
    N8 C8 . 1.480(5) ?
    N8 H15N . 0.9200 ?
    N8 H16N . 0.9200 ?
    N9 C9 . 1.484(5) ?
    N9 H17N . 0.9200 ?
    N9 H18N . 0.9200 ?
    N10 C10 . 1.466(5) ?
    N10 H19N . 0.9200 ?
    N10 H20N . 0.9200 ?
    N11 C11 . 1.477(5) ?
    N11 H21N . 0.9200 ?
    N11 H22N . 0.9200 ?
    N12 C12 . 1.458(5) ?
    N12 H23N . 0.9200 ?
    N12 H24N . 0.9200 ?
    C7 C8 . 1.525(6) ?
    C7 H7A . 0.9900 ?
    C7 H7B . 0.9900 ?
    C8 H8A . 0.9900 ?
    C8 H8B . 0.9900 ?
    C9 C10 . 1.509(5) ?
    C9 H9A . 0.9900 ?
    C9 H9B . 0.9900 ?
    C10 H10A . 0.9900 ?
    C10 H10B . 0.9900 ?
    C11 C12 . 1.520(6) ?
    C11 H11A . 0.9900 ?
    C11 H11B . 0.9900 ?
    C12 H12A . 0.9900 ?
    C12 H12B . 0.9900 ?
    S1 O4 . 1.456(3) ?
    S1 O2 . 1.466(3) ?
    S1 O1 . 1.470(3) ?
    S1 O3 . 1.492(3) ?
    S2 O8 . 1.459(3) ?
    S2 O5 . 1.459(3) ?
    S2 O7 . 1.465(3) ?
    S2 O6 . 1.480(3) ?
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
    N1 Cu1 N2 . . 79.82(12) n
    N1 Cu1 N3 . . 93.62(13) n
    N1 Cu1 N4 . . 98.10(12) n
    N1 Cu1 N5 . . 91.48(13) n
    N1 Cu1 N6 . . 166.73(12) yes
    N2 Cu1 N3 . . 90.21(14) n
    N2 Cu1 N4 . . 173.29(14) yes
    N2 Cu1 N5 . . 93.55(14) n
    N2 Cu1 N6 . . 90.26(13) n
    N3 Cu1 N4 . . 83.53(14) n
    N3 Cu1 N5 . . 174.13(12) yes
    N3 Cu1 N6 . . 95.21(13) n
    N4 Cu1 N5 . . 92.88(14) n
    N4 Cu1 N6 . . 92.71(13) n
    N5 Cu1 N6 . . 80.27(13) n
    C1 N1 Cu1 . . 101.5(2) ?
    C1 N1 H1N . . 111.5 ?
    Cu1 N1 H1N . . 111.5 ?
    C1 N1 H2N . . 111.5 ?
    Cu1 N1 H2N . . 111.5 ?
    H1N N1 H2N . . 109.3 ?
    C2 N2 Cu1 . . 111.3(2) ?
    C2 N2 H3N . . 109.4 ?
    Cu1 N2 H3N . . 109.4 ?
    C2 N2 H4N . . 109.4 ?
    Cu1 N2 H4N . . 109.4 ?
    H3N N2 H4N . . 108.0 ?
    C3 N3 Cu1 . . 107.7(2) ?
    C3 N3 H5N . . 110.2 ?
    Cu1 N3 H5N . . 110.2 ?
    C3 N3 H6N . . 110.2 ?
    Cu1 N3 H6N . . 110.2 ?
    H5N N3 H6N . . 108.5 ?
    C4 N4 Cu1 . . 108.8(3) ?
    C4 N4 H7N . . 109.9 ?
    Cu1 N4 H7N . . 109.9 ?
    C4 N4 H8N . . 109.9 ?
    Cu1 N4 H8N . . 109.9 ?
    H7N N4 H8N . . 108.3 ?
    C5 N5 Cu1 . . 111.0(2) ?
    C5 N5 H9N . . 109.4 ?
    Cu1 N5 H9N . . 109.4 ?
    C5 N5 H10N . . 109.4 ?
    Cu1 N5 H10N . . 109.4 ?
    H9N N5 H10N . . 108.0 ?
    C6 N6 Cu1 . . 102.4(2) ?
    C6 N6 H11N . . 111.3 ?
    Cu1 N6 H11N . . 111.3 ?
    C6 N6 H12N . . 111.3 ?
    Cu1 N6 H12N . . 111.3 ?
    H11N N6 H12N . . 109.2 ?
    N1 C1 C2 . . 109.5(3) ?
    N1 C1 H1A . . 109.8 ?
    C2 C1 H1A . . 109.8 ?
    N1 C1 H1B . . 109.8 ?
    C2 C1 H1B . . 109.8 ?
    H1A C1 H1B . . 108.2 ?
    N2 C2 C1 . . 109.4(3) ?
    N2 C2 H2A . . 109.8 ?
    C1 C2 H2A . . 109.8 ?
    N2 C2 H2B . . 109.8 ?
    C1 C2 H2B . . 109.8 ?
    H2A C2 H2B . . 108.2 ?
    N3 C3 C4 . . 107.0(3) ?
    N3 C3 H3A . . 110.3 ?
    C4 C3 H3A . . 110.3 ?
    N3 C3 H3B . . 110.3 ?
    C4 C3 H3B . . 110.3 ?
    H3A C3 H3B . . 108.6 ?
    N4 C4 C3 . . 108.4(3) ?
    N4 C4 H4A . . 110.0 ?
    C3 C4 H4A . . 110.0 ?
    N4 C4 H4B . . 110.0 ?
    C3 C4 H4B . . 110.0 ?
    H4A C4 H4B . . 108.4 ?
    N5 C5 C6 . . 109.9(3) ?
    N5 C5 H5A . . 109.7 ?
    C6 C5 H5A . . 109.7 ?
    N5 C5 H5B . . 109.7 ?
    C6 C5 H5B . . 109.7 ?
    H5A C5 H5B . . 108.2 ?
    N6 C6 C5 . . 109.6(3) ?
    N6 C6 H6A . . 109.8 ?
    C5 C6 H6A . . 109.8 ?
    N6 C6 H6B . . 109.8 ?
    C5 C6 H6B . . 109.8 ?
    H6A C6 H6B . . 108.2 ?
    N7 Cu2 N8 . . 80.43(13) n
    N7 Cu2 N9 . . 94.53(12) n
    N7 Cu2 N10 . . 96.02(13) n
    N7 Cu2 N11 . . 91.10(13) n
    N7 Cu2 N12 . . 167.91(13) yes
    N8 Cu2 N9 . . 90.82(14) n
    N8 Cu2 N10 . . 173.49(15) yes
    N8 Cu2 N11 . . 93.18(14) n
    N8 Cu2 N12 . . 92.24(13) n
    N9 Cu2 N10 . . 83.99(14) n
    N9 Cu2 N11 . . 173.57(13) yes
    N9 Cu2 N12 . . 95.18(13) n
    N10 Cu2 N11 . . 92.35(14) n
    N10 Cu2 N12 . . 92.15(14) n
    N11 Cu2 N12 . . 79.64(12) n
    C7 N7 Cu2 . . 102.2(2) ?
    C7 N7 H13N . . 111.3 ?
    Cu2 N7 H13N . . 111.3 ?
    C7 N7 H14N . . 111.3 ?
    Cu2 N7 H14N . . 111.3 ?
    H13N N7 H14N . . 109.2 ?
    C8 N8 Cu2 . . 110.9(3) ?
    C8 N8 H15N . . 109.5 ?
    Cu2 N8 H15N . . 109.5 ?
    C8 N8 H16N . . 109.5 ?
    Cu2 N8 H16N . . 109.5 ?
    H15N N8 H16N . . 108.1 ?
    C9 N9 Cu2 . . 107.8(2) ?
    C9 N9 H17N . . 110.1 ?
    Cu2 N9 H17N . . 110.1 ?
    C9 N9 H18N . . 110.1 ?
    Cu2 N9 H18N . . 110.1 ?
    H17N N9 H18N . . 108.5 ?
    C10 N10 Cu2 . . 107.9(2) ?
    C10 N10 H19N . . 110.1 ?
    Cu2 N10 H19N . . 110.1 ?
    C10 N10 H20N . . 110.1 ?
    Cu2 N10 H20N . . 110.1 ?
    H19N N10 H20N . . 108.4 ?
    C11 N11 Cu2 . . 111.0(2) ?
    C11 N11 H21N . . 109.4 ?
    Cu2 N11 H21N . . 109.4 ?
    C11 N11 H22N . . 109.4 ?
    Cu2 N11 H22N . . 109.4 ?
    H21N N11 H22N . . 108.0 ?
    C12 N12 Cu2 . . 102.2(2) ?
    C12 N12 H23N . . 111.3 ?
    Cu2 N12 H23N . . 111.3 ?
    C12 N12 H24N . . 111.3 ?
    Cu2 N12 H24N . . 111.3 ?
    H23N N12 H24N . . 109.2 ?
    N7 C7 C8 . . 109.2(3) ?
    N7 C7 H7A . . 109.8 ?
    C8 C7 H7A . . 109.8 ?
    N7 C7 H7B . . 109.8 ?
    C8 C7 H7B . . 109.8 ?
    H7A C7 H7B . . 108.3 ?
    N8 C8 C7 . . 109.7(3) ?
    N8 C8 H8A . . 109.7 ?
    C7 C8 H8A . . 109.7 ?
    N8 C8 H8B . . 109.7 ?
    C7 C8 H8B . . 109.7 ?
    H8A C8 H8B . . 108.2 ?
    N9 C9 C10 . . 107.3(3) ?
    N9 C9 H9A . . 110.3 ?
    C10 C9 H9A . . 110.3 ?
    N9 C9 H9B . . 110.3 ?
    C10 C9 H9B . . 110.3 ?
    H9A C9 H9B . . 108.5 ?
    N10 C10 C9 . . 108.6(3) ?
    N10 C10 H10A . . 110.0 ?
    C9 C10 H10A . . 110.0 ?
    N10 C10 H10B . . 110.0 ?
    C9 C10 H10B . . 110.0 ?
    H10A C10 H10B . . 108.4 ?
    N11 C11 C12 . . 109.5(4) ?
    N11 C11 H11A . . 109.8 ?
    C12 C11 H11A . . 109.8 ?
    N11 C11 H11B . . 109.8 ?
    C12 C11 H11B . . 109.8 ?
    H11A C11 H11B . . 108.2 ?
    N12 C12 C11 . . 109.8(3) ?
    N12 C12 H12A . . 109.7 ?
    C11 C12 H12A . . 109.7 ?
    N12 C12 H12B . . 109.7 ?
    C11 C12 H12B . . 109.7 ?
    H12A C12 H12B . . 108.2 ?
    O4 S1 O2 . . 110.2(2) ?
    O4 S1 O1 . . 110.57(18) ?
    O2 S1 O1 . . 109.66(19) ?
    O4 S1 O3 . . 109.11(18) ?
    O2 S1 O3 . . 108.47(17) ?
    O1 S1 O3 . . 108.83(17) ?
    O8 S2 O5 . . 111.0(2) ?
    O8 S2 O7 . . 109.0(2) ?
    O5 S2 O7 . . 109.6(2) ?
    O8 S2 O6 . . 108.94(18) ?
    O5 S2 O6 . . 109.11(18) ?
    O7 S2 O6 . . 109.14(17) ?
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_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N3 Cu1 N1 C1 . . . . 104.9(2) ?
    N5 Cu1 N1 C1 . . . . -78.0(2) ?
    N4 Cu1 N1 C1 . . . . -171.2(2) ?
    N2 Cu1 N1 C1 . . . . 15.3(2) ?
    N6 Cu1 N1 C1 . . . . -26.8(6) ?
    N3 Cu1 N2 C2 . . . . -77.8(3) ?
    N5 Cu1 N2 C2 . . . . 106.7(3) ?
    N6 Cu1 N2 C2 . . . . -173.1(3) ?
    N1 Cu1 N2 C2 . . . . 15.8(3) ?
    N4 Cu1 N3 C3 . . . . 18.4(2) ?
    N2 Cu1 N3 C3 . . . . -164.0(2) ?
    N6 Cu1 N3 C3 . . . . -73.8(2) ?
    N1 Cu1 N3 C3 . . . . 116.1(2) ?
    N3 Cu1 N4 C4 . . . . 11.1(2) ?
    N5 Cu1 N4 C4 . . . . -173.6(2) ?
    N6 Cu1 N4 C4 . . . . 106.0(2) ?
    N1 Cu1 N4 C4 . . . . -81.7(2) ?
    N4 Cu1 N5 C5 . . . . -75.0(3) ?
    N2 Cu1 N5 C5 . . . . 107.0(3) ?
    N6 Cu1 N5 C5 . . . . 17.3(3) ?
    N1 Cu1 N5 C5 . . . . -173.1(3) ?
    N3 Cu1 N6 C6 . . . . -171.0(3) ?
    N5 Cu1 N6 C6 . . . . 12.8(3) ?
    N4 Cu1 N6 C6 . . . . 105.2(3) ?
    N2 Cu1 N6 C6 . . . . -80.8(3) ?
    N1 Cu1 N6 C6 . . . . -39.5(6) ?
    Cu1 N1 C1 C2 . . . . -42.6(3) ?
    Cu1 N2 C2 C1 . . . . -45.1(4) ?
    N1 C1 C2 N2 . . . . 61.6(4) ?
    Cu1 N3 C3 C4 . . . . -43.7(3) ?
    Cu1 N4 C4 C3 . . . . -38.2(4) ?
    N3 C3 C4 N4 . . . . 54.7(4) ?
    Cu1 N5 C5 C6 . . . . -46.0(4) ?
    Cu1 N6 C6 C5 . . . . -39.8(4) ?
    N5 C5 C6 N6 . . . . 59.5(4) ?
    N8 Cu2 N7 C7 . . . . 15.2(2) ?
    N9 Cu2 N7 C7 . . . . 105.3(2) ?
    N10 Cu2 N7 C7 . . . . -170.3(2) ?
    N11 Cu2 N7 C7 . . . . -77.8(2) ?
    N12 Cu2 N7 C7 . . . . -38.0(7) ?
    N9 Cu2 N8 C8 . . . . -79.0(3) ?
    N11 Cu2 N8 C8 . . . . 106.0(3) ?
    N7 Cu2 N8 C8 . . . . 15.5(2) ?
    N12 Cu2 N8 C8 . . . . -174.2(3) ?
    N8 Cu2 N9 C9 . . . . -168.5(3) ?
    N10 Cu2 N9 C9 . . . . 15.5(3) ?
    N7 Cu2 N9 C9 . . . . 111.0(3) ?
    N12 Cu2 N9 C9 . . . . -76.2(3) ?
    N9 Cu2 N10 C10 . . . . 14.0(3) ?
    N11 Cu2 N10 C10 . . . . -171.3(3) ?
    N7 Cu2 N10 C10 . . . . -80.0(3) ?
    N12 Cu2 N10 C10 . . . . 109.0(3) ?
    N8 Cu2 N11 C11 . . . . 108.3(3) ?
    N10 Cu2 N11 C11 . . . . -75.2(3) ?
    N7 Cu2 N11 C11 . . . . -171.3(3) ?
    N12 Cu2 N11 C11 . . . . 16.6(3) ?
    N8 Cu2 N12 C12 . . . . -78.7(3) ?
    N9 Cu2 N12 C12 . . . . -169.7(3) ?
    N10 Cu2 N12 C12 . . . . 106.2(3) ?
    N11 Cu2 N12 C12 . . . . 14.2(3) ?
    N7 Cu2 N12 C12 . . . . -26.4(7) ?
    Cu2 N7 C7 C8 . . . . -42.0(3) ?
    Cu2 N8 C8 C7 . . . . -44.3(4) ?
    N7 C7 C8 N8 . . . . 60.5(4) ?
    Cu2 N9 C9 C10 . . . . -41.3(4) ?
    Cu2 N10 C10 C9 . . . . -40.7(4) ?
    N9 C9 C10 N10 . . . . 55.1(4) ?
    Cu2 N11 C11 C12 . . . . -45.5(4) ?
    Cu2 N12 C12 C11 . . . . -41.6(4) ?
    N11 C11 C12 N12 . . . . 61.0(4) ?
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
    N1 H1N O5 1_554 0.92 2.27 3.180(5) 172
    N1 H2N O5 3_666 0.92 2.52 3.358(5) 151
    N1 H2N O7 3_666 0.92 2.50 3.267(5) 141
    N2 H3N O3 . 0.92 2.12 2.993(4) 157
    N2 H4N O4 4_655 0.92 2.05 2.914(4) 156
    N3 H5N O3 . 0.92 2.08 2.954(4) 158
    N3 H6N O5 3_666 0.92 2.06 2.920(4) 155
    N4 H7N O7 1_554 0.92 2.07 2.982(4) 174
    N4 H8N O1 4 0.92 2.13 3.040(4) 172
    N5 H9N O6 1_554 0.92 2.03 2.947(4) 173
    N5 H10N O2 4_655 0.92 2.37 3.119(5) 139
    N6 H11N O4 . 0.92 2.19 3.089(5) 166
    N6 H12N O1 4 0.92 2.30 3.070(5) 141
    N7 H13N O1 . 0.92 2.27 3.146(5) 160
    N7 H14N O7 4_556 0.92 2.45 3.312(5) 156
    N8 H15N O8 . 0.92 2.14 2.975(5) 151
    N8 H16N O3 3_666 0.92 2.00 2.914(4) 172
    N9 H17N O8 . 0.92 2.06 2.907(4) 152
    N9 H18N O7 4_556 0.92 2.30 3.109(5) 146
    N10 H19N O2 . 0.92 2.25 3.056(4) 147
    N10 H20N O6 4_656 0.92 2.17 3.079(5) 172
    N11 H21N O2 . 0.92 2.03 2.900(5) 158
    N11 H22N O2 3_666 0.92 2.67 3.552(5) 161
    N11 H22N O3 3_666 0.92 2.66 3.458(5) 145
    N12 H23N O8 . 0.92 2.46 3.177(5) 135
    N12 H24N O6 4_656 0.92 2.53 3.268(5) 137
data_global
_journal_date_recd_electronic     2010-08-19
_journal_date_accepted     2010-10-14
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2010
_journal_volume     66
_journal_issue     11
_journal_page_first     m330
_journal_page_last     m335
_journal_paper_category     FM
_journal_coeditor_code     GG3243
_publ_contact_author_name     'Martin Lutz'
_publ_contact_author_address
;
Bijvoet Center for Biomolecular Research
Crystal and Structural Chemistry
Faculty of Science
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
;
_publ_contact_author_email     'm.lutz@uu.nl'
_publ_contact_author_fax     '[+31] 30 2533940'
_publ_contact_author_phone     '[+31] 30 2533902'
_publ_section_title
;
Twinned low-temperature structures of tris(ethylenediamine)zinc(II) sulfate and
tris(ethylenediamine)copper(II) sulfate
;
loop_
    _publ_author_name
    _publ_author_address
    'Lutz, Martin'
;
Bijvoet Center for Biomolecular Research
Crystal and Structural Chemistry
Faculty of Science
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
;
