#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:21:39 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/19/7041986.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7041986
loop_
_publ_author_name
'Otsuki, Joe'
'Sekine, Tatsuki'
'Kida, Yuki'
'Shinozaki, Yoshinao'
'Kobayashi, Sayaka'
'Tamura, Takahiro'
'Sugawa, Kosuke'
'Yoshikawa, Isao'
'Houjou, Hirohiko'
'Yoshikawa, Hiroki'
'Tsukamoto, Arata'
_publ_section_title
;
 Spontaneous ligand nitrosation and self-assembly into a pentacopper
 metallacrown complex.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2760
_journal_page_last               2764
_journal_paper_doi               10.1039/c6dt04696g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
;
'(C20 H28 Cu4.78 N12 O12), 7.44(H2 O), 1.56(N O3)'
;
_chemical_formula_sum            'C20 H42.88 Cu4.78 N13.56 O24.12'
_chemical_formula_weight         1163.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-20 deposited with the CCDC.
2017-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.993(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.965(4)
_cell_length_b                   20.231(5)
_cell_length_c                   13.227(3)
_cell_measurement_reflns_used    5976
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.60
_cell_volume                     3961.3(17)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r3'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r3'
_computing_molecular_graphics
;
'ShelXle (Sheldrick, 2011) and OLEX2 (Dolomanov et al., 2009)'
;
_computing_publication_material
;
'SHELXL-2014/7 (Sheldrick, 2014) and local procedure'
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'VariMax DW with Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13421
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_min         2.610
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   REQAB(Rigaku,1998)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       plate
_exptl_crystal_F_000             2349
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00052(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0576P)²+5.0790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3069
_reflns_number_total             3632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04696g2.cif
_cod_data_source_block           dalton_9
_cod_depositor_comments          'Adding full bibliography for 7041986.cif.'
_cod_database_code               7041986
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.584
_shelx_estimated_absorpt_t_max   0.799
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.33374(3) 0.2500 0.0224(2) Uani 0.78 2 d S T P . .
Cu2 Cu 0.59609(3) 0.45056(2) 0.15131(3) 0.02056(15) Uani 1 1 d D . . . .
Cu3 Cu 0.63964(3) 0.21999(2) 0.22232(3) 0.02519(15) Uani 1 1 d D . . . .
C1 C 0.7732(2) 0.38013(17) 0.0039(3) 0.0254(7) Uani 1 1 d . . . . .
H1CA H 0.7876 0.3331 0.0025 0.038 Uiso 1 1 calc R U . . .
H1CB H 0.8293 0.4059 0.0304 0.038 Uiso 1 1 calc R U . . .
H1CC H 0.7356 0.3947 -0.0699 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7231(2) 0.39037(15) 0.0780(3) 0.0183(7) Uani 1 1 d . . . . .
C3 C 0.7157(2) 0.33804(15) 0.1521(2) 0.0178(7) Uani 1 1 d . . . . .
C4 C 0.7851(2) 0.28679(15) 0.1910(3) 0.0237(7) Uani 1 1 d . . . . .
C5 C 0.8822(2) 0.29915(17) 0.2107(3) 0.0305(8) Uani 1 1 d . . . . .
H5CA H 0.8909 0.3461 0.1995 0.046 Uiso 1 1 calc R U . . .
H5CB H 0.8997 0.2727 0.1598 0.046 Uiso 1 1 calc R U . . .
H5CC H 0.9196 0.2868 0.2858 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4774(2) 0.64123(15) 0.1269(3) 0.0219(7) Uani 1 1 d . . . . .
H6CA H 0.5234 0.6752 0.1597 0.033 Uiso 1 1 calc R U . . .
H6CB H 0.4263 0.6483 0.1496 0.033 Uiso 1 1 calc R U . . .
H6CC H 0.4565 0.6440 0.0473 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5173(2) 0.57441(16) 0.1637(3) 0.0193(7) Uani 1 1 d . . . . .
C8 C 0.5000 0.5380(2) 0.2500 0.0195(10) Uani 1 2 d S T P . .
C9 C 0.6019(3) 0.02682(18) 0.3236(3) 0.0342(9) Uani 1 1 d . . . . .
H9CA H 0.5539 0.0159 0.3502 0.051 Uiso 1 1 calc R U . . .
H9CB H 0.6604 0.0262 0.3846 0.051 Uiso 1 1 calc R U . . .
H9CC H 0.6021 -0.0058 0.2689 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5853(2) 0.09407(16) 0.2732(3) 0.0226(7) Uani 1 1 d . . . . .
C11 C 0.5000 0.1307(2) 0.2500 0.0169(9) Uani 1 2 d S T P . .
N1 N 0.67527(18) 0.44286(12) 0.0710(2) 0.0185(6) Uani 1 1 d . . . . .
O1 O 0.67415(15) 0.48913(11) -0.00364(18) 0.0227(5) Uani 1 1 d . . . . .
H1 H 0.6498 0.5238 0.0072 0.034 Uiso 0.5 1 calc R U P . .
N2A N 0.6570(5) 0.3212(4) 0.1950(7) 0.0210(17) Uani 0.5 1 d . . P A -1
O2A O 0.5857(3) 0.3625(2) 0.1784(4) 0.0203(10) Uani 0.5 1 d . . P A -1
N2B N 0.6395(5) 0.3508(4) 0.1709(5) 0.0140(14) Uani 0.5 1 d . . P A -2
O2B O 0.6146(3) 0.3100(2) 0.2337(3) 0.0164(9) Uani 0.5 1 d . . P A -2
N3 N 0.75869(19) 0.23035(13) 0.2157(2) 0.0255(6) Uani 1 1 d . . . . .
O3 O 0.82155(16) 0.18279(11) 0.2548(2) 0.0292(6) Uani 1 1 d . . . . .
H3 H 0.7974 0.1487 0.2681 0.044 Uiso 0.5 1 calc R U P . .
N4 N 0.56178(19) 0.54208(14) 0.1156(2) 0.0233(6) Uani 1 1 d . . . . .
O4 O 0.57194(17) 0.57071(12) 0.02872(19) 0.0292(6) Uani 1 1 d . . . . .
H4 H 0.6017 0.5455 0.0042 0.044 Uiso 0.5 1 calc R U P . .
N5 N 0.5072(4) 0.4745(3) 0.2246(4) 0.0150(12) Uani 0.5 1 d . . P A -1
O5 O 0.4877(3) 0.4281(2) 0.2845(4) 0.0183(9) Uani 0.5 1 d . . P A -1
N6 N 0.64871(18) 0.12582(14) 0.2557(2) 0.0234(6) Uani 1 1 d . . . . .
O6 O 0.72815(16) 0.09301(12) 0.2799(2) 0.0322(6) Uani 1 1 d . . . . .
H6 H 0.7680 0.1194 0.2776 0.048 Uiso 0.5 1 calc R U P . .
N7 N 0.5225(3) 0.1945(3) 0.2560(7) 0.0159(14) Uani 0.5 1 d . . P A -2
O7 O 0.4585(3) 0.2403(2) 0.2430(4) 0.0170(9) Uani 0.5 1 d . . P A -2
O8 O 0.4175(2) 0.30702(16) 0.0538(2) 0.0332(8) Uani 0.78 1 d . . P A .
H8A H 0.4156 0.3420 0.0139 0.050 Uiso 0.78 1 d R U P . .
H8B H 0.3622 0.2946 0.0431 0.050 Uiso 0.78 1 d R U P . .
O9 O 0.7147(2) 0.47390(16) 0.3107(2) 0.0411(7) Uani 1 1 d D . . . .
H9A H 0.749(2) 0.5063(18) 0.310(3) 0.062 Uiso 1 1 d D U . . .
H9B H 0.707(3) 0.478(2) 0.3692(19) 0.062 Uiso 1 1 d D U . . .
O10 O 0.55558(17) 0.21828(12) 0.0419(2) 0.0278(5) Uani 1 1 d D . . . .
H10A H 0.539(2) 0.1779(10) 0.029(3) 0.042 Uiso 1 1 d D U . . .
H10B H 0.5110(18) 0.2429(16) 0.039(3) 0.042 Uiso 1 1 d D U . . .
N8 N 0.9375(6) 0.4327(5) 0.4406(7) 0.072(2) Uani 0.5 1 d D U P B 1
O11 O 1.0164(6) 0.4259(5) 0.5029(7) 0.076(2) Uani 0.5 1 d D U P B 1
O12 O 0.9123(5) 0.4920(4) 0.4193(6) 0.0666(17) Uani 0.5 1 d D U P B 1
O13 O 0.8794(8) 0.3846(6) 0.4143(10) 0.127(4) Uani 0.5 1 d D U P B 1
O17 O 0.9977(5) 0.3994(4) 0.4484(6) 0.0503(19) Uani 0.5 1 d . . P C 2
H17A H 0.9539 0.4082 0.3869 0.076 Uiso 0.5 1 d R U P C 2
H17B H 1.0223 0.4362 0.4798 0.076 Uiso 0.5 1 d R U P C 2
N9 N 0.7870(9) 0.3263(6) 0.4699(13) 0.062(4) Uani 0.28 1 d D U P D -3
O14 O 0.8515(11) 0.3253(10) 0.4429(16) 0.113(6) Uani 0.28 1 d D U P D -3
O15 O 0.7502(9) 0.3778(6) 0.4693(10) 0.065(3) Uani 0.28 1 d D U P D -3
O16 O 0.7704(9) 0.2799(6) 0.5197(19) 0.078(5) Uani 0.28 1 d D U P D -3
O18 O 0.8164(9) 0.3700(7) 0.4229(10) 0.035(3) Uani 0.22 1 d G U P E -4
H18A H 0.7792 0.3490 0.4456 0.053 Uiso 0.22 1 d G U P E -4
H18B H 0.7864 0.3882 0.3601 0.053 Uiso 0.22 1 d G U P E -4
O19 O 0.7576(17) 0.2400(15) 0.5560(19) 0.100(8) Uani 0.22 1 d . U P F -4
H19A H 0.7923 0.2733 0.5570 0.150 Uiso 0.22 1 d R U P F -4
H19B H 0.7747 0.2055 0.5295 0.150 Uiso 0.22 1 d R U P F -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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O2B Cu1 O7 93.98(17) .
O5 Cu1 O2A 88.45(18) .
O2B Cu1 O8 89.04(15) .
O5 Cu1 O8 112.83(15) .
O7 Cu1 O8 73.08(15) .
O2A Cu1 O8 76.13(15) .
O2A Cu2 N1 98.87(19) .
O2A Cu2 N4 159.37(19) .
N1 Cu2 N4 97.23(11) .
O2A Cu2 N5 90.5(2) .
N1 Cu2 N5 170.17(17) .
N4 Cu2 N5 72.99(17) .
N1 Cu2 N2B 74.9(2) .
N4 Cu2 N2B 171.7(2) .
O2A Cu2 O9 97.14(17) .
N1 Cu2 O9 92.12(11) .
N4 Cu2 O9 95.05(11) .
N5 Cu2 O9 89.76(18) .
N2B Cu2 O9 87.9(2) .
O2B Cu3 N3 98.03(16) .
O2B Cu3 N6 158.07(17) .
N3 Cu3 N6 97.14(11) .
N3 Cu3 N2A 72.3(2) .
N6 Cu3 N2A 169.0(2) .
O2B Cu3 N7 89.3(2) .
N3 Cu3 N7 168.16(19) .
N6 Cu3 N7 73.37(16) .
O2B Cu3 O10 92.25(14) .
N3 Cu3 O10 99.11(11) .
N6 Cu3 O10 100.87(10) .
N2A Cu3 O10 84.2(2) .
N7 Cu3 O10 89.8(2) .
C2 C1 H1CA 109.5 .
C2 C1 H1CB 109.5 .
H1CA C1 H1CB 109.5 .
C2 C1 H1CC 109.5 .
H1CA C1 H1CC 109.5 .
H1CB C1 H1CC 109.5 .
N1 C2 C3 116.4(3) .
N1 C2 C1 121.0(3) .
C3 C2 C1 122.1(3) .
N2A C3 C4 103.6(4) .
N2B C3 C4 133.2(4) .
N2A C3 C2 136.2(4) .
N2B C3 C2 106.6(4) .
C4 C3 C2 120.2(3) .
N3 C4 C3 115.9(3) .
N3 C4 C5 121.1(3) .
C3 C4 C5 122.9(3) .
C4 C5 H5CA 109.5 .
C4 C5 H5CB 109.5 .
H5CA C5 H5CB 109.5 .
C4 C5 H5CC 109.5 .
H5CA C5 H5CC 109.5 .
H5CB C5 H5CC 109.5 .
C7 C6 H6CA 109.5 .
C7 C6 H6CB 109.5 .
H6CA C6 H6CB 109.5 .
C7 C6 H6CC 109.5 .
H6CA C6 H6CC 109.5 .
H6CB C6 H6CC 109.5 .
N4 C7 C8 115.2(3) .
N4 C7 C6 122.8(3) .
C8 C7 C6 121.7(3) .
N5 C8 C7 103.1(2) .
N5 C8 C7 137.1(3) 2_655
C7 C8 C7 119.8(4) 2_655
C10 C9 H9CA 109.5 .
C10 C9 H9CB 109.5 .
H9CA C9 H9CB 109.5 .
C10 C9 H9CC 109.5 .
H9CA C9 H9CC 109.5 .
H9CB C9 H9CC 109.5 .
N6 C10 C11 115.9(3) .
N6 C10 C9 120.8(3) .
C11 C10 C9 123.0(3) .
N7 C11 C10 105.4(2) .
N7 C11 C10 134.8(3) 2_655
C10 C11 C10 119.8(4) 2_655
C2 N1 O1 117.8(3) .
C2 N1 Cu2 121.1(2) .
O1 N1 Cu2 120.67(19) .
N1 O1 H1 109.5 .
C3 N2A O2A 117.5(7) .
C3 N2A Cu3 119.1(5) .
O2A N2A Cu3 117.8(5) .
N2A O2A Cu2 119.7(5) .
N2A O2A Cu1 114.8(5) .
Cu2 O2A Cu1 119.9(3) .
O2B N2B C3 119.6(7) .
O2B N2B Cu2 120.4(5) .
C3 N2B Cu2 115.8(4) .
N2B O2B Cu3 115.3(5) .
N2B O2B Cu1 114.9(5) .
Cu3 O2B Cu1 118.5(2) .
C4 N3 O3 117.3(3) .
C4 N3 Cu3 121.3(2) .
O3 N3 Cu3 120.4(2) .
N3 O3 H3 109.5 .
C7 N4 O4 117.7(3) .
C7 N4 Cu2 121.3(2) .
O4 N4 Cu2 120.3(2) .
N4 O4 H4 109.5 .
O5 N5 C8 117.5(4) .
O5 N5 Cu2 117.9(4) .
C8 N5 Cu2 118.9(3) .
N5 O5 Cu1 118.2(3) .
C10 N6 O6 116.1(3) .
C10 N6 Cu3 122.0(2) .
O6 N6 Cu3 121.0(2) .
N6 O6 H6 109.5 .
C11 N7 O7 119.0(4) .
C11 N7 Cu3 117.2(3) .
O7 N7 Cu3 119.3(4) .
N7 O7 Cu1 115.1(3) .
Cu1 O8 H8A 109.7 .
Cu1 O8 H8B 109.8 .
H8A O8 H8B 109.1 .
Cu2 O9 H9A 117(2) .
Cu2 O9 H9B 121(3) .
H9A O9 H9B 105(3) .
Cu3 O10 H10A 104(2) .
Cu3 O10 H10B 101(2) .
H10A O10 H10B 111(3) .
O11 N8 O12 114.7(10) .
O11 N8 O13 123.1(10) .
O12 N8 O13 121.1(9) .
H17A O17 H17B 109.4 .
O15 N9 O14 119.0(15) .
O15 N9 O16 117.7(14) .
O14 N9 O16 121.5(14) .
H18A O18 H18B 109.5 .
H19A O19 H19B 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2B 1.980(5) .
Cu1 O5 1.990(4) .
Cu1 O7 1.994(4) .
Cu1 O2A 2.019(5) .
Cu1 O8 2.490(3) .
Cu2 O2A 1.837(4) .
Cu2 N1 1.938(3) .
Cu2 N4 1.938(3) .
Cu2 N5 2.054(5) .
Cu2 N2B 2.117(8) .
Cu2 O9 2.294(3) .
Cu3 O2B 1.882(4) .
Cu3 N3 1.946(3) .
Cu3 N6 1.949(3) .
Cu3 N2A 2.116(8) .
Cu3 N7 2.141(5) .
Cu3 O10 2.258(3) .
C1 C2 1.495(4) .
C1 H1CA 0.9800 .
C1 H1CB 0.9800 .
C1 H1CC 0.9800 .
C2 N1 1.291(4) .
C2 C3 1.477(4) .
C3 N2A 1.309(9) .
C3 N2B 1.354(9) .
C3 C4 1.463(5) .
C4 N3 1.301(4) .
C4 C5 1.493(5) .
C5 H5CA 0.9800 .
C5 H5CB 0.9800 .
C5 H5CC 0.9800 .
C6 C7 1.496(4) .
C6 H6CA 0.9800 .
C6 H6CB 0.9800 .
C6 H6CC 0.9800 .
C7 N4 1.295(4) .
C7 C8 1.469(4) .
C8 N5 1.342(7) .
C8 C7 1.469(4) 2_655
C9 C10 1.494(5) .
C9 H9CA 0.9800 .
C9 H9CB 0.9800 .
C9 H9CC 0.9800 .
C10 N6 1.292(4) .
C10 C11 1.478(4) .
C11 N7 1.333(7) .
C11 C10 1.478(4) 2_655
N1 O1 1.356(3) .
O1 H1 0.8400 .
N2A O2A 1.361(8) .
N2B O2B 1.334(8) .
N3 O3 1.346(4) .
O3 H3 0.8400 .
N4 O4 1.350(4) .
O4 H4 0.8400 .
N5 O5 1.338(6) .
N6 O6 1.359(3) .
O6 H6 0.8400 .
N7 O7 1.343(6) .
O8 H8A 0.8769 .
O8 H8B 0.8770 .
O9 H9A 0.861(19) .
O9 H9B 0.829(19) .
O10 H10A 0.857(18) .
O10 H10B 0.857(18) .
N8 O11 1.228(10) .
N8 O12 1.263(9) .
N8 O13 1.299(11) .
O17 H17A 0.8700 .
O17 H17B 0.8708 .
N9 O15 1.193(13) .
N9 O14 1.210(14) .
N9 O16 1.231(15) .
O18 H18A 0.8696 .
O18 H18B 0.8702 .
O19 H19A 0.8698 .
O19 H19B 0.8702 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C2 C3 N2A 21.5(7) . .
C1 C2 C3 N2A -150.6(5) . .
N1 C2 C3 N2B 17.4(5) . .
C1 C2 C3 N2B -154.7(4) . .
N1 C2 C3 C4 -161.5(3) . .
C1 C2 C3 C4 26.4(4) . .
N2A C3 C4 N3 25.2(5) . .
N2B C3 C4 N3 28.8(6) . .
C2 C3 C4 N3 -152.6(3) . .
N2A C3 C4 C5 -149.7(4) . .
N2B C3 C4 C5 -146.2(5) . .
C2 C3 C4 C5 32.4(5) . .
N4 C7 C8 N5 -22.0(4) . .
C6 C7 C8 N5 151.7(4) . .
N4 C7 C8 C7 156.7(3) . 2_655
C6 C7 C8 C7 -29.6(2) . 2_655
N6 C10 C11 N7 -22.9(5) . .
C9 C10 C11 N7 151.5(5) . .
N6 C10 C11 C10 157.0(3) . 2_655
C9 C10 C11 C10 -28.6(3) . 2_655
C3 C2 N1 O1 -174.1(3) . .
C1 C2 N1 O1 -1.8(4) . .
C3 C2 N1 Cu2 -1.5(4) . .
C1 C2 N1 Cu2 170.7(2) . .
C4 C3 N2A O2A 176.2(5) . .
C2 C3 N2A O2A -6.5(10) . .
C4 C3 N2A Cu3 -30.8(5) . .
C2 C3 N2A Cu3 146.5(4) . .
C3 N2A O2A Cu2 -25.3(8) . .
Cu3 N2A O2A Cu2 -178.7(3) . .
C3 N2A O2A Cu1 -178.8(4) . .
Cu3 N2A O2A Cu1 27.8(6) . .
N1 Cu2 O2A N2A 33.6(5) . .
N4 Cu2 O2A N2A 174.6(4) . .
N5 Cu2 O2A N2A -149.5(5) . .
O9 Cu2 O2A N2A -59.6(5) . .
N1 Cu2 O2A Cu1 -174.2(2) . .
N4 Cu2 O2A Cu1 -33.3(6) . .
N5 Cu2 O2A Cu1 2.7(3) . .
O9 Cu2 O2A Cu1 92.5(3) . .
C4 C3 N2B O2B -3.0(9) . .
C2 C3 N2B O2B 178.3(5) . .
C4 C3 N2B Cu2 154.1(3) . .
C2 C3 N2B Cu2 -24.6(5) . .
C3 N2B O2B Cu3 -35.1(7) . .
Cu2 N2B O2B Cu3 168.9(3) . .
C3 N2B O2B Cu1 -178.2(4) . .
Cu2 N2B O2B Cu1 25.7(6) . .
N3 Cu3 O2B N2B 40.7(5) . .
N6 Cu3 O2B N2B 174.0(4) . .
N7 Cu3 O2B N2B -148.6(5) . .
O10 Cu3 O2B N2B -58.8(5) . .
N3 Cu3 O2B Cu1 -177.5(2) . .
N6 Cu3 O2B Cu1 -44.1(6) . .
N7 Cu3 O2B Cu1 -6.8(3) . .
O10 Cu3 O2B Cu1 83.0(2) . .
C3 C4 N3 O3 -178.1(3) . .
C5 C4 N3 O3 -3.0(5) . .
C3 C4 N3 Cu3 -9.4(4) . .
C5 C4 N3 Cu3 165.7(3) . .
C8 C7 N4 O4 173.7(2) . .
C6 C7 N4 O4 0.0(5) . .
C8 C7 N4 Cu2 3.3(4) . .
C6 C7 N4 Cu2 -170.4(2) . .
C7 C8 N5 O5 -174.8(5) . .
C7 C8 N5 O5 6.8(8) 2_655 .
C7 C8 N5 Cu2 32.2(4) . .
C7 C8 N5 Cu2 -146.2(2) 2_655 .
C8 N5 O5 Cu1 -179.0(3) . .
Cu2 N5 O5 Cu1 -25.7(6) . .
C11 C10 N6 O6 178.1(2) . .
C9 C10 N6 O6 3.6(5) . .
C11 C10 N6 Cu3 9.0(4) . .
C9 C10 N6 Cu3 -165.6(3) . .
C10 C11 N7 O7 -177.2(6) . .
C10 C11 N7 O7 2.9(10) 2_655 .
C10 C11 N7 Cu3 26.6(5) . .
C10 C11 N7 Cu3 -153.3(2) 2_655 .
C11 N7 O7 Cu1 -178.5(4) . .
Cu3 N7 O7 Cu1 -22.8(7) . .
