#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/19/2201908.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_2201908
loop_
_publ_author_name
'Vinogradova, Elena A.'
'Kokozay, Vladimir N.'
'Vassilyeva, Olga Yu.'
'Skelton, Brian W.'
_publ_section_title
;
 Tetraaquatetrakis[2-(2-hydroxyethylamino)ethanolato]tetracopper(II)
 tetranitrate 14/3-hydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m148
_journal_page_last               m151
_journal_paper_doi               10.1107/S1600536803004690
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'[Cu4 (C4 H10 N O2)4 (H2 O)4] (N O3)4, 14/3H2 O'
_chemical_formula_moiety         'Cu4,4C4 H10 N O2,4H2 O ,4N O3,14/3H2 O'
_chemical_formula_sum            'C16 H57.3333 Cu4 N8 O28.6667'
_chemical_formula_weight         1074.85
_chemical_name_systematic
;
Tetraaquatetrakis[2-(2-hydroxyethylamino)ethanolato]tetracopper(II)
tetranitrate 14/3-hydrate
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            6
_cell_length_a                   17.797(2)
_cell_length_b                   17.797(2)
_cell_length_c                   20.600(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      2.40
_cell_volume                     6524.7(12)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'Xtal3.5 (Hall et al., 1995)'
_computing_molecular_graphics    Xtal3.5
_computing_publication_material  'Xtal3.5 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.5 CRYLSQ'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
;
Bruker SMART CCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .077
_diffrn_reflns_av_sigmaI/netI    .135
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63965
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  .84
_exptl_absorpt_correction_T_min  .67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_meas      ?
_exptl_crystal_description       tetragonal_prism
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.456
_refine_diff_density_min         -.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         3803
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          .129
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.003F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .114
_refine_ls_wR_factor_ref         .087
_reflns_number_gt                3803
_reflns_number_total             6674
_reflns_threshold_expression     F>4σ(F)
_cod_data_source_file            cm6031.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     -p_4bc
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               2201908
_cod_database_fobs_code          2201908
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2-x,1/2-y,+z
-y,1/2+x,1/2+z
1/2+y,-x,1/2+z
-x,-y,-z
1/2+x,1/2+y,-z
+y,1/2-x,1/2-z
1/2-y,+x,1/2-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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 .33549(6) .70430(6) .48988(4) .0305(5) Uani ? ? ? 1.00000 ? ?
Cu2 .20561(6) .66346(6) .39050(4) .0325(5) Uani ? ? ? 1.00000 ? ?
Cu3 .65627(6) .74570(6) .19713(5) .0384(6) Uani ? ? ? 1.00000 ? ?
O1 .2295(4) .5247(4) .4157(3) .053(4) Uani ? ? ? 1.00000 ? ?
O2 .3102(3) .6937(3) .3976(2) .032(3) Uani ? ? ? 1.00000 ? ?
O3 .4730(3) .7311(4) .4653(3) .045(4) Uani ? ? ? 1.00000 ? ?
O4 .3052(3) .8091(3) .4829(2) .031(3) Uani ? ? ? 1.00000 ? ?
O5 .7315(3) .6682(3) .2095(3) .039(3) Uani ? ? ? 1.00000 ? ?
O6 .5474(4) .6628(4) .2184(4) .061(4) Uani ? ? ? 1.00000 ? ?
N1 .2364(4) .6190(4) .3036(3) .039(4) Uani ? ? ? 1.00000 ? ?
N2 .3768(4) .7345(4) .5775(3) .036(4) Uani ? ? ? 1.00000 ? ?
N3 .6398(5) .6953(5) .1090(4) .057(5) Uani ? ? ? 1.00000 ? ?
N4 .7103(2) .40073(18) .30881(14) .042(4) Uani ? ? G 1.00000 ? ?
O7 .7260(4) .4350(3) .25878(17) .053(4) Uani ? ? G 1.00000 ? ?
O8 .6900(4) .3345(2) .3057(2) .043(3) Uani ? ? G 1.00000 ? ?
O9 .7148(4) .4327(3) .36188(16) .064(4) Uani ? ? G 1.00000 ? ?
N5 .4695(4) -.0198(5) .1967(5) .122(12) Uani ? ? G 1.00000 ? ?
O10 .4650(8) -.0514(7) .1438(5) .182(15) Uani ? ? G 1.00000 ? ?
O11 .4615(8) -.0564(7) .2472(5) .143(11) Uani ? ? G 1.00000 ? ?
O12 .4822(9) .0483(5) .1992(7) .201(7) Uiso ? ? G 1.00000 ? ?
N6 .3191(8) .3768(7) .4799(6) .10(2) Uani ? ? G .50000 ? ?
O13 .3305(13) .4112(11) .5307(7) .121(18) Uani ? ? G .50000 ? ?
O14 .3653(10) .3805(14) .4353(8) .109(7) Uiso ? ? G .50000 ? ?
O15 .2616(11) .3387(13) .4736(9) .17(3) Uani ? ? G .50000 ? ?
N7 .0320(9) .4898(7) .4551(7) .088(17) Uani ? ? G .50000 ? ?
O16 -.0042(18) .5458(14) .4708(11) .094(14) Uani ? ? G .50000 ? ?
O17 .0773(13) .494(2) .4098(10) .075(12) Uani ? ? G .50000 ? ?
O18 .023(2) .4301(10) .4845(11) .25(2) Uiso ? ? G .50000 ? ?
C1 .2545(7) .4955(6) .3550(5) .060(6) Uani ? ? ? 1.00000 ? ?
C2 .2220(6) .5379(5) .2992(4) .051(6) Uani ? ? ? 1.00000 ? ?
C3 .3140(5) .6424(5) .2907(4) .041(5) Uani ? ? ? 1.00000 ? ?
C4 .3567(5) .6514(5) .3541(4) .035(4) Uani ? ? ? 1.00000 ? ?
C5 .5016(5) .7523(5) .5274(4) .044(5) Uani ? ? ? 1.00000 ? ?
C6 .4587(5) .7193(5) .5827(4) .043(5) Uani ? ? ? 1.00000 ? ?
C7 .3550(5) .8133(5) .5892(4) .041(5) Uani ? ? ? 1.00000 ? ?
C8 .3463(5) .8549(4) .5267(4) .035(4) Uani ? ? ? 1.00000 ? ?
C9 .7181(5) .6051(5) .1682(4) .048(5) Uani ? ? ? 1.00000 ? ?
C10 .6965(6) .6336(6) .1028(5) .060(7) Uani ? ? ? 1.00000 ? ?
C11 .5624(7) .6711(9) .0998(6) .079(9) Uani ? ? ? 1.00000 ? ?
C12 .5345(7) .6235(8) .1577(8) .097(10) Uani ? ? ? 1.00000 ? ?
O1aq .3489(4) .5935(4) .5046(3) .057(4) Uani ? ? D 1.00000 ? ?
O2aq .0958(4) .6526(4) .3744(4) .061(5) Uani ? ? D 1.00000 ? ?
O3aq .5960(5) .8374(5) .1788(4) .069(5) Uani ? ? D 1.00000 ? ?
O4aq .1134(10) .0341(10) .1819(8) .194(16) Uani ? ? ? 1.00000 ? ?
O5aq .0211(8) .0884(7) .5537(5) .158(11) Uani ? ? ? 1.00000 ? ?
O6aq .6433(18) .784(2) .7069(16) .176(12) Uiso ? ? ? .50000 ? ?
O7aq .083(2) .4648(19) .4225(17) .136(14) Uiso ? ? ? .50000 ? ?
O8aq .4014(12) .4315(12) .4407(10) .102(6) Uiso ? ? ? .50000 ? ?
H3 .64704 .73053 .07541 .07300 Uiso c ? ? 1.00000 ? ?
H1a .24091 .44214 .35128 .07500 Uiso c ? ? 1.00000 ? ?
H1b .30831 .49741 .35200 .07500 Uiso c ? ? 1.00000 ? ?
H2a .24165 .51812 .25857 .06400 Uiso c ? ? 1.00000 ? ?
H2b .16803 .52824 .29794 .06400 Uiso c ? ? 1.00000 ? ?
H3a .31508 .68946 .26748 .05300 Uiso c ? ? 1.00000 ? ?
H3b .33918 .60574 .26478 .05300 Uiso c ? ? 1.00000 ? ?
H4a .36807 .60458 .37251 .04800 Uiso c ? ? 1.00000 ? ?
H4b .40277 .67902 .34729 .04800 Uiso c ? ? 1.00000 ? ?
H5a .50170 .80599 .53095 .05400 Uiso c ? ? 1.00000 ? ?
H5b .55412 .73636 .53073 .05400 Uiso c ? ? 1.00000 ? ?
H6a .46702 .66633 .58437 .05500 Uiso c ? ? 1.00000 ? ?
H6b .47664 .74032 .62329 .05500 Uiso c ? ? 1.00000 ? ?
H7a .39163 .83774 .61681 .05000 Uiso c ? ? 1.00000 ? ?
H7b .30752 .81518 .61326 .05000 Uiso c ? ? 1.00000 ? ?
H8a .39524 .86508 .50906 .04800 Uiso c ? ? 1.00000 ? ?
H8b .32115 .90170 .53304 .04800 Uiso c ? ? 1.00000 ? ?
H9a .67743 .57631 .18606 .06100 Uiso c ? ? 1.00000 ? ?
H9b .76189 .57433 .16746 .06100 Uiso c ? ? 1.00000 ? ?
H10a .67923 .59523 .07522 .07300 Uiso c ? ? 1.00000 ? ?
H10b .74266 .65464 .08120 .07300 Uiso c ? ? 1.00000 ? ?
H11a .52945 .71243 .09675 .09900 Uiso c ? ? 1.00000 ? ?
H11b .55703 .63962 .06287 .09900 Uiso c ? ? 1.00000 ? ?
H12a .48095 .61433 .15362 .10400 Uiso c ? ? 1.00000 ? ?
H12b .55936 .57682 .15918 .10400 Uiso c ? ? 1.00000 ? ?
H1 .20476 .63805 .27081 .05200 Uiso c ? ? 1.00000 ? ?
H2 .35655 .70297 .60981 .04400 Uiso c ? ? 1.00000 ? ?
H1O .19401 .48582 .42444 .06900 Uiso d ? ? 1.00000 ? ?
H3O .48769 .67957 .46273 .05600 Uiso d ? ? 1.00000 ? ?
H6O .51583 .70593 .22963 .07700 Uiso d ? ? 1.00000 ? ?
H1aqA .314 .560 .491 .08600 Uiso ? ? D 1.00000 ? ?
H1aqB .396 .571 .500 .08600 Uiso d ? D 1.00000 ? ?
H2aqA .077 .607 .382 .09400 Uiso d ? D 1.00000 ? ?
H2aqB .071 .688 .401 .09400 Uiso d ? D 1.00000 ? ?
H3aqA .548 .827 .186 .10300 Uiso d ? D 1.00000 ? ?
H3aqB .605 .884 .189 .10300 Uiso d ? D 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cu .263 1.266 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
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
O2 Cu1 O3 . . 92.6(2) yes
O2 Cu1 O4 . . 87.5(2) yes
O2 Cu1 N2 . . 166.9(3) yes
O2 Cu1 O1aq . . 94.5(3) yes
O2 Cu1 O4 . '2 565' 73.0(2) yes
O3 Cu1 O4 . . 94.1(2) yes
O3 Cu1 N2 . . 77.2(2) yes
O3 Cu1 O1aq . . 95.7(3) yes
O3 Cu1 O4 . '2 565' 164.23(17) yes
O4 Cu1 N2 . . 85.0(2) yes
O4 Cu1 O1aq . . 169.8(3) yes
O4 Cu1 O4 . '2 565' 79.1(2) yes
N2 Cu1 O1aq . . 94.7(3) yes
N2 Cu1 O4 . '2 565' 115.9(2) yes
O1aq Cu1 O4 . '2 565' 92.0(3) yes
O1 Cu2 O2 . . 95.3(2) yes
O1 Cu2 N1 . . 76.0(2) yes
O1 Cu2 O2aq . . 95.9(3) yes
O1 Cu2 O2 . '2 565' 164.66(18) yes
O1 Cu2 O4 . '2 565' 93.4(2) yes
O2 Cu2 N1 . . 85.1(2) yes
O2 Cu2 O2aq . . 168.3(3) yes
O2 Cu2 O2 . '2 565' 80.0(2) yes
O2 Cu2 O4 . '2 565' 87.3(2) yes
N1 Cu2 O2aq . . 94.6(3) yes
N1 Cu2 O2 . '2 565' 117.8(2) yes
N1 Cu2 O4 . '2 565' 166.3(3) yes
O2aq Cu2 O2 . '2 565' 89.9(3) yes
O2aq Cu2 O4 . '2 565' 95.1(3) yes
O2 Cu2 O4 '2 565' '2 565' 71.86(19) yes
O5 Cu3 O6 . . 95.3(2) yes
O5 Cu3 N3 . . 84.5(3) yes
O5 Cu3 O3aq . . 168.8(3) yes
O5 Cu3 O5 . '2 665' 82.7(2) yes
O5 Cu3 O5 . '7 565' 86.8(2) yes
O6 Cu3 N3 . . 77.5(3) yes
O6 Cu3 O3aq . . 95.8(3) yes
O6 Cu3 O5 . '2 665' 164.0(2) yes
O6 Cu3 O5 . '7 565' 92.0(2) yes
N3 Cu3 O3aq . . 96.6(4) yes
N3 Cu3 O5 . '2 665' 117.9(3) yes
N3 Cu3 O5 . '7 565' 165.6(3) yes
O3aq Cu3 O5 . '2 665' 87.0(3) yes
O3aq Cu3 O5 . '7 565' 94.2(3) yes
O5 Cu3 O5 '2 665' '7 565' 72.1(2) yes
Cu2 O1 C1 . . 103.1(5) ?
Cu2 O1 H1O . . 128.9 ?
C1 O1 H1O . . 96.2 ?
Cu1 O2 Cu2 . . 108.6(2) ?
Cu1 O2 C4 . . 121.6(4) ?
Cu1 O2 Cu2 . '2 565' 89.1(2) ?
Cu2 O2 C4 . . 111.2(4) ?
Cu2 O2 Cu2 . '2 565' 99.5(2) ?
C4 O2 Cu2 . '2 565' 123.3(4) ?
Cu1 O3 C5 . . 102.4(5) ?
Cu1 O3 H3O . . 95.5 ?
C5 O3 H3O . . 101.9 ?
Cu1 O4 C8 . . 111.2(4) ?
Cu1 O4 Cu1 . '2 565' 100.4(2) ?
Cu1 O4 Cu2 . '2 565' 109.6(2) ?
C8 O4 Cu1 . '2 565' 122.0(4) ?
C8 O4 Cu2 . '2 565' 121.4(4) ?
Cu1 O4 Cu2 '2 565' '2 565' 88.9(2) ?
Cu3 O5 C9 . . 111.4(5) ?
Cu3 O5 Cu3 . '2 665' 95.8(2) ?
Cu3 O5 Cu3 . '8 655' 110.3(3) ?
C9 O5 Cu3 . '2 665' 123.2(5) ?
C9 O5 Cu3 . '8 655' 122.0(5) ?
Cu3 O5 Cu3 '2 665' '8 655' 90.0(2) ?
Cu3 O6 C12 . . 105.0(7) ?
Cu3 O6 H6O . . 91.3 ?
C12 O6 H6O . . 119.4 ?
Cu2 N1 C2 . . 112.9(5) ?
Cu2 N1 C3 . . 107.7(5) ?
Cu2 N1 H1 . . 109.3 ?
C2 N1 C3 . . 115.6(7) ?
C2 N1 H1 . . 101.8 ?
C3 N1 H1 . . 109.4 ?
Cu1 N2 C6 . . 111.8(5) ?
Cu1 N2 C7 . . 107.6(5) ?
Cu1 N2 H2 . . 109.5 ?
C6 N2 C7 . . 114.8(7) ?
C6 N2 H2 . . 102.5 ?
C7 N2 H2 . . 110.5 ?
Cu3 N3 C10 . . 107.5(6) ?
Cu3 N3 C11 . . 112.4(7) ?
Cu3 N3 H3 . . 109.9 ?
C10 N3 C11 . . 114.2(9) ?
C10 N3 H3 . . 109.4 ?
C11 N3 H3 . . 103.3 ?
O7 N4 O8 . . 119.8 ?
O7 N4 O9 . . 119.9 ?
O8 N4 O9 . . 120.3 ?
O10 N5 O11 . . 119.9 ?
O10 N5 O12 . . 119.8 ?
O11 N5 O12 . . 120.3 ?
O13 N6 O14 . . 119.9 ?
O13 N6 O15 . . 119.9 ?
O14 N6 O15 . . 120.3 ?
O16 N7 O17 . . 120 ?
O16 N7 O18 . . 120 ?
O17 N7 O18 . . 120 ?
O1 C1 C2 . . 111.7(8) ?
O1 C1 H1a . . 110.1 ?
O1 C1 H1b . . 110.8 ?
C2 C1 H1a . . 109.5 ?
C2 C1 H1b . . 108.6 ?
H1a C1 H1b . . 106.0 ?
N1 C2 C1 . . 112.5(8) ?
N1 C2 H2a . . 110.2 ?
N1 C2 H2b . . 110.3 ?
C1 C2 H2a . . 109.9 ?
C1 C2 H2b . . 108.3 ?
H2a C2 H2b . . 105.4 ?
N1 C3 C4 . . 110.2(6) ?
N1 C3 H3a . . 110.8 ?
N1 C3 H3b . . 110.4 ?
C4 C3 H3a . . 109.0 ?
C4 C3 H3b . . 108.6 ?
H3a C3 H3b . . 107.8 ?
O2 C4 C3 . . 107.7(6) ?
O2 C4 H4a . . 109.8 ?
O2 C4 H4b . . 108.3 ?
C3 C4 H4a . . 111.2 ?
C3 C4 H4b . . 110.7 ?
H4a C4 H4b . . 109.0 ?
O3 C5 C6 . . 113.4(7) ?
O3 C5 H5a . . 109.4 ?
O3 C5 H5b . . 109.0 ?
C6 C5 H5a . . 109.6 ?
C6 C5 H5b . . 108.7 ?
H5a C5 H5b . . 106.5 ?
N2 C6 C5 . . 112.1(7) ?
N2 C6 H6a . . 109.5 ?
N2 C6 H6b . . 108.3 ?
C5 C6 H6a . . 109.8 ?
C5 C6 H6b . . 109.7 ?
H6a C6 H6b . . 107.4 ?
N2 C7 C8 . . 111.0(7) ?
N2 C7 H7a . . 110.3 ?
N2 C7 H7b . . 110.0 ?
C8 C7 H7a . . 110.6 ?
C8 C7 H7b . . 109.2 ?
H7a C7 H7b . . 105.6 ?
O4 C8 C7 . . 108.4(6) ?
O4 C8 H8a . . 109.6 ?
O4 C8 H8b . . 110.3 ?
C7 C8 H8a . . 109.0 ?
C7 C8 H8b . . 111.3 ?
H8a C8 H8b . . 108.2 ?
O5 C9 C10 . . 108.2(8) ?
O5 C9 H9a . . 108.5 ?
O5 C9 H9b . . 108.9 ?
C10 C9 H9a . . 109.6 ?
C10 C9 H9b . . 113.1 ?
H9a C9 H9b . . 108.5 ?
N3 C10 C9 . . 110.3(8) ?
N3 C10 H10a . . 111.3 ?
N3 C10 H10b . . 108.4 ?
C9 C10 H10a . . 112.5 ?
C9 C10 H10b . . 108.5 ?
H10a C10 H10b . . 105.6 ?
N3 C11 C12 . . 111.5(10) ?
N3 C11 H11a . . 111.5 ?
N3 C11 H11b . . 112.0 ?
C12 C11 H11a . . 106.3 ?
C12 C11 H11b . . 105.3 ?
H11a C11 H11b . . 110.1 ?
O6 C12 C11 . . 110.5(11) ?
O6 C12 H12a . . 108.1 ?
O6 C12 H12b . . 108.8 ?
C11 C12 H12a . . 110.0 ?
C11 C12 H12b . . 111.0 ?
H12a C12 H12b . . 108.5 ?
Cu1 O1aq H1aqA . . 121 ?
Cu1 O1aq H1aqB . . 121 ?
H1aqA O1aq H1aqB . . 108 ?
Cu2 O2aq H2aqA . . 116 ?
Cu2 O2aq H2aqB . . 107 ?
H2aqA O2aq H2aqB . . 109 ?
Cu3 O3aq H3aqA . . 109 ?
Cu3 O3aq H3aqB . . 129 ?
H3aqA O3aq H3aqB . . 109 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O2 . . 1.964(5) yes
Cu1 O3 . . 2.544(6) yes
Cu1 O4 . . 1.946(5) yes
Cu1 N2 . . 2.022(6) yes
Cu1 O1aq . . 2.010(7) yes
Cu1 O4 . '2 565' 2.520(5) yes
Cu2 O1 . . 2.558(7) yes
Cu2 O2 . . 1.942(5) yes
Cu2 N1 . . 2.032(7) yes
Cu2 O2aq . . 1.992(8) yes
Cu2 O2 . '2 565' 2.562(5) yes
Cu2 O4 . '2 565' 1.974(5) yes
Cu3 O5 . . 1.939(6) yes
Cu3 O6 . . 2.475(7) yes
Cu3 N3 . . 2.045(8) yes
Cu3 O3aq . . 1.989(8) yes
Cu3 O5 . '2 665' 2.531(6) yes
Cu3 O5 . '7 565' 1.977(6) yes
O1 C1 . . 1.425(12) ?
O1 H1O . . .955 ?
O2 C4 . . 1.432(9) ?
O3 C5 . . 1.429(11) ?
O3 H3O . . .955 ?
O4 C8 . . 1.419(9) ?
O5 C9 . . 1.430(11) ?
O6 C12 . . 1.452(18) ?
O6 H6O . . .979 ?
N1 C2 . . 1.469(12) ?
N1 C3 . . 1.466(12) ?
N1 H1 . . .943 ?
N2 C6 . . 1.487(11) ?
N2 C7 . . 1.475(12) ?
N2 H2 . . .941 ?
N3 C10 . . 1.496(14) ?
N3 C11 . . 1.456(16) ?
N3 H3 . . .944 ?
N4 O7 . . 1.230 ?
N4 O8 . . 1.234 ?
N4 O9 . . 1.235 ?
N5 O10 . . 1.230 ?
N5 O11 . . 1.235 ?
N5 O12 . . 1.234 ?
N6 O13 . . 1.23 ?
N6 O14 . . 1.23 ?
N6 O15 . . 1.23 ?
N7 O16 . . 1.23 ?
N7 O17 . . 1.23 ?
N7 O18 . . 1.23 ?
C1 C2 . . 1.491(14) ?
C1 H1a . . .983 ?
C1 H1b . . .960 ?
C2 H2a . . .974 ?
C2 H2b . . .976 ?
C3 C4 . . 1.518(11) ?
C3 H3a . . .965 ?
C3 H3b . . .955 ?
C4 H4a . . .939 ?
C4 H4b . . .966 ?
C5 C6 . . 1.492(12) ?
C5 H5a . . .958 ?
C5 H5b . . .979 ?
C6 H6a . . .954 ?
C6 H6b . . .970 ?
C7 C8 . . 1.495(11) ?
C7 H7a . . .968 ?
C7 H7b . . .980 ?
C8 H8a . . .961 ?
C8 H8b . . .954 ?
C9 C10 . . 1.490(14) ?
C9 H9a . . .959 ?
C9 H9b . . .953 ?
C10 H10a . . .941 ?
C10 H10b . . 1.006 ?
C11 C12 . . 1.54(2) ?
C11 H11a . . .943 ?
C11 H11b . . .950 ?
C12 H12a . . .970 ?
C12 H12b . . .941 ?
O1aq H1aqA . . .90 ?
O1aq H1aqB . . .93 ?
O2aq H2aqA . . .89 ?
O2aq H2aqB . . .94 ?
O3aq H3aqA . . .89 ?
O3aq H3aqB . . .87 ?
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
O1 H1O O17 . 0.96 2.10 2.77(2) 125 yes
O1 H1O O7aq . 0.96 2.02 2.83(4) 141 yes
O3 H3O O5aq 6_556 0.96 1.76 2.710(10) 171 yes
O6 H6O O7 7_565 0.98 1.89 2.852(9) 165 yes
N1 H1 O8 8_555 0.94 1.96 2.875(8) 164 yes
N2 H2 O8 5_666 0.94 2.04 2.950(8) 162 yes
O1aq H1aqA O1 . 0.90 2.25 3.060(10) 149 yes
O2aq H2aqB O3 2_565 0.94 2.10 3.050(10) 174 yes
O2aq H2aqA O17 . 0.89 2.10 2.94(3) 157 yes
O5aq - O10 3_545 - - 2.92(2) - yes
O17 - O4aq 7_555 - - 2.79(4) - yes
O4aq - O12 7_555 - - 2.72(2) - yes
O4aq - O6aq 3_644 - - 2.71(4) - yes
O4aq - O7aq 8_555 - - 2.70(4) - yes
O5aq - O13 2_555 - - 2.68(3) - yes
O5aq - O8aq 2_555 - - 2.73(2) - yes
