#------------------------------------------------------------------------------
#$Date: 2016-10-08 01:01:41 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/02/7040255.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_7040255
loop_
_publ_author_name
'Szorcsik, Attila'
'Matyuska, Ferenc'
'Bényei, Attila'
'Nagy, Nóra V'
'Szilágyi, Róbert K'
'Gajda, Tamás'
_publ_section_title
;
 A novel 1,3,5-triaminocyclohexane-based tripodal ligand forms a unique
 tetra(pyrazolate)-bridged tricopper(ii) core: solution equilibrium,
 structure and catecholase activity.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14998
_journal_page_last               15012
_journal_paper_doi               10.1039/c6dt01228k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C36 H50 Cu3 N18, 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C36 H54 Cl2 Cu3 N18 O10'
_chemical_formula_weight         1160.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-06-14T11:52:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-02 deposited with the CCDC.
2016-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.060(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.174(5)
_cell_length_b                   28.762(5)
_cell_length_c                   13.484(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      4.1
_cell_volume                     4934(3)
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 1992)'
_computing_data_collection       'MACH3/PC (Enraf Nonius, 1992)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Enraf Nonius MACH3 and Agilent SuperNova'
_diffrn_measurement_method       'profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8934
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.331
_diffrn_reflns_theta_min         2.833
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 91
_diffrn_standards_interval_time  117
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  0.8416
_exptl_absorpt_correction_T_min  0.4962
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        Fourier smoothing - Window value   5
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.786
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0114(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.07
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.82
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1611P)²+2.2945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2087
_reflns_number_gt                8625
_reflns_number_total             8934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01228k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7040255.cif.'
_cod_database_code               7040255
_publcif_datablock.id            {2ff67e8c-5e88-4054-b017-9e943657dfd4}
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_occupancy
_atom_site_type_symbol
C1 0.5538(5) 0.44278(12) -0.0570(3) 0.0883(14) Uani d 1 C
H1 0.5422 0.4454 0.0117 0.106 Uiso calc 1 H
C2 0.4504(5) 0.45072(16) -0.1384(3) 0.1045(19) Uani d 1 C
H2A 0.4047 0.4247 -0.1347 0.125 Uiso calc 1 H
H2B 0.4179 0.4782 -0.1183 0.125 Uiso calc 1 H
C3 0.4498(4) 0.45661(19) -0.2473(4) 0.0944(14) Uani d 1 C
H3 0.3823 0.4698 -0.2853 0.113 Uiso calc 1 H
C4 0.5420(6) 0.49186(14) -0.2509(4) 0.1066(19) Uani d 1 C
H4A 0.5475 0.4928 -0.3213 0.128 Uiso calc 1 H
H4B 0.52 0.5226 -0.2352 0.128 Uiso calc 1 H
C5 0.6510(3) 0.48375(12) -0.1828(3) 0.0662(8) Uani d 1 C
H5 0.6956 0.5108 -0.1853 0.079 Uiso calc 1 H
C6 0.6418(4) 0.47584(18) -0.0662(4) 0.0874(13) Uani d 1 C
H6A 0.7081 0.4637 -0.0252 0.105 Uiso calc 1 H
H6B 0.6304 0.5057 -0.0376 0.105 Uiso calc 1 H
C10 0.5312(3) 0.35660(17) -0.0318(3) 0.0868(13) Uani d 1 C
H10A 0.4618 0.3553 -0.0793 0.104 Uiso calc 1 H
H10B 0.5641 0.3266 -0.0337 0.104 Uiso calc 1 H
C11 0.5185(5) 0.36415(13) 0.0745(3) 0.0985(15) Uani d 1 C
C14 0.5513(6) 0.37957(17) 0.2324(6) 0.126(2) Uani d 1 C
H14 0.5857 0.3846 0.301 0.152 Uiso calc 1 H
C15 0.5997(7) 0.3722(3) 0.1627(4) 0.150(3) Uani d 1 C
H15 0.6718 0.3721 0.1693 0.18 Uiso calc 1 H
N12 0.4283(5) 0.37389(18) 0.0908(4) 0.1177(16) Uani d 1 N
N13 0.4524(5) 0.37943(17) 0.1988(4) 0.1212(19) Uani d 1 N
H13 0.4078 0.3822 0.235 0.145 Uiso calc 1 H
C20 0.7988(4) 0.43522(14) -0.1690(4) 0.0944(14) Uani d 1 C
H20A 0.8093 0.4407 -0.0961 0.113 Uiso calc 1 H
H20B 0.8432 0.4566 -0.1944 0.113 Uiso calc 1 H
C23 0.8267(2) 0.38651(12) -0.1871(3) 0.0590(8) Uani d 1 C
C24 0.9168(4) 0.36193(14) -0.1758(4) 0.0921(14) Uani d 1 C
H24 0.985 0.3735 -0.1607 0.11 Uiso calc 1 H
C25 0.8865(3) 0.31737(17) -0.1910(3) 0.0880(14) Uani d 1 C
H25 0.9325 0.2923 -0.1825 0.106 Uiso calc 1 H
C30 0.3840(2) 0.38218(15) -0.3207(4) 0.0974(17) Uani d 1 C
H30A 0.3404 0.3879 -0.3895 0.117 Uiso calc 1 H
H30B 0.3417 0.3874 -0.2726 0.117 Uiso calc 1 H
C33 0.4216(4) 0.33382(16) -0.3124(3) 0.0825(11) Uani d 1 C
C34 0.3779(4) 0.28949(17) -0.3457(4) 0.0947(15) Uani d 1 C
H34 0.3074 0.2817 -0.3711 0.114 Uiso calc 1 H
C35 0.4581(4) 0.26282(18) -0.3324(6) 0.108(2) Uani d 1 C
H35 0.4529 0.2325 -0.3569 0.13 Uiso calc 1 H
C51 1.0901(5) 0.15385(18) 0.0240(6) 0.1081(18) Uani d 1 C
H51 1.1521 0.1702 0.0648 0.13 Uiso calc 1 H
C52 1.1218(4) 0.12334(15) -0.0568(5) 0.1046(18) Uani d 1 C
H52A 1.1862 0.107 -0.0241 0.125 Uiso calc 1 H
H52B 1.1364 0.1434 -0.1093 0.125 Uiso calc 1 H
C53 1.0375(4) 0.08710(15) -0.1092(4) 0.0890(13) Uani d 1 C
H53 1.0733 0.0653 -0.1446 0.107 Uiso calc 1 H
C54 1.0044(4) 0.06149(15) -0.0394(4) 0.0919(14) Uani d 1 C
H54A 1.065 0.0452 0.0024 0.11 Uiso calc 1 H
H54B 0.9566 0.038 -0.0768 0.11 Uiso calc 1 H
C55 0.9475(3) 0.08665(15) 0.0364(6) 0.115(2) Uani d 1 C
H55 0.9344 0.0646 0.0871 0.138 Uiso calc 1 H
C56 1.0475(4) 0.1236(3) 0.0919(4) 0.1130(19) Uani d 1 C
H56A 1.0233 0.1434 0.1394 0.136 Uiso calc 1 H
H56B 1.1051 0.1051 0.1324 0.136 Uiso calc 1 H
C60 0.9907(10) 0.2261(3) 0.0291(6) 0.198(5) Uani d 1 C
H60A 0.9729 0.2118 0.0876 0.238 Uiso calc 1 H
H60B 0.9254 0.239 -0.0126 0.238 Uiso calc 1 H
C61 1.053(2) 0.2666(11) 0.072(2) 0.99(6) Uani d 1 C
C64 1.217(3) 0.286(2) 0.080(3) 1.27(15) Uani d 1 C
H64 1.2805 0.291 0.0633 1.522 Uiso calc 1 H
C65 1.126(3) 0.2673(17) 0.012(3) 0.85(6) Uani d 1 C
H65 1.1172 0.2578 -0.0552 1.021 Uiso calc 1 H
N62 1.0906(11) 0.2814(7) 0.1619(15) 1.56(4) Uani d 1 N
N63 1.1990(4) 0.2956(3) 0.1776(10) 0.241(6) Uani d 1 N
H63 1.2414 0.3069 0.2317 0.289 Uiso calc 1 H
C70 0.9727(7) 0.12614(19) -0.2845(5) 0.120(2) Uani d 1 C
H70A 0.9708 0.1036 -0.3384 0.144 Uiso calc 1 H
H70B 1.0425 0.1395 -0.2625 0.144 Uiso calc 1 H
C73 0.8820(4) 0.16666(12) -0.3219(2) 0.0830(13) Uani d 1 C
C74 0.8452(4) 0.18187(14) -0.4188(3) 0.0785(11) Uani d 1 C
H74 0.8596 0.1722 -0.4796 0.094 Uiso calc 1 H
C75 0.7797(4) 0.21609(12) -0.4003(3) 0.0755(10) Uani d 1 C
H75 0.738 0.2346 -0.4516 0.091 Uiso calc 1 H
C80 0.8030(4) 0.12668(17) 0.0491(2) 0.0861(13) Uani d 1 C
H80A 0.8512 0.1423 0.1061 0.103 Uiso calc 1 H
H80B 0.7686 0.1019 0.0769 0.103 Uiso calc 1 H
C83 0.7172(3) 0.16273(10) -0.0104(2) 0.0598(8) Uani d 1 C
C84 0.6208(3) 0.17695(14) -0.0011(3) 0.0776(11) Uani d 1 C
H84 0.5826 0.1682 0.0448 0.093 Uiso calc 1 H
C85 0.5982(4) 0.20837(17) -0.0812(4) 0.0905(13) Uani d 1 C
H85 0.5367 0.2259 -0.0983 0.109 Uiso calc 1 H
N1 0.5973(3) 0.39430(11) -0.0708(2) 0.0722(8) Uani d 1 N
H1A 0.6688 0.3929 -0.0258 0.087 Uiso calc 1 H
N2 0.6944(4) 0.44233(12) -0.2202(3) 0.0853(10) Uani d 1 N
H2 0.6949 0.4497 -0.291 0.102 Uiso calc 1 H
N3 0.4709(3) 0.41320(9) -0.2989(3) 0.0802(10) Uani d 1 N
H3A 0.4779 0.4233 -0.3663 0.096 Uiso calc 1 H
N21 0.78582(18) 0.31373(11) -0.2188(2) 0.0634(7) Uani d 1 N
N22 0.7488(2) 0.35385(10) -0.2127(3) 0.0841(11) Uani d 1 N
N31 0.5542(3) 0.28204(12) -0.2787(2) 0.0719(8) Uani d 1 N
N32 0.52295(14) 0.32963(7) -0.27683(19) 0.0458(5) Uani d 1 N
N51 1.01219(15) 0.18777(9) -0.0293(2) 0.0552(6) Uani d 1 N
H51A 1.0445 0.202 -0.0796 0.066 Uiso calc 1 H
N52 0.9379(4) 0.10371(12) -0.1914(3) 0.0843(10) Uani d 1 N
H52 0.89 0.0776 -0.215 0.101 Uiso calc 1 H
N53 0.8576(3) 0.10822(10) -0.0134(2) 0.0714(8) Uani d 1 N
H53A 0.8125 0.0831 -0.0496 0.086 Uiso calc 1 H
N71 0.7821(3) 0.22004(13) -0.3004(2) 0.0802(10) Uani d 1 N
N72 0.8494(3) 0.18378(10) -0.2548(2) 0.0729(9) Uani d 1 N
N81 0.6785(3) 0.21164(11) -0.1361(2) 0.0730(8) Uani d 1 N
N82 0.74425(16) 0.18194(8) -0.08739(17) 0.0484(5) Uani d 1 N
O2W 0.348(6) 0.252(3) -0.099(4) 1.44(9) Uiso d 1 O
O3W 0.359(4) 0.459(4) 0.131(10) 1.68(14) Uiso d 1 O
O11 0.3633(12) 0.0433(4) 0.9986(8) 0.344(8) Uani d 1 O
O12 0.2497(4) -0.0166(3) 1.0680(6) 0.205(4) Uani d 1 O
O13 0.2232(8) -0.0071(3) 0.8948(12) 0.363(10) Uani d 1 O
O14 0.3816(13) -0.0376(6) 0.9631(14) 0.365(8) Uiso d 1 O
O21 0.1986(12) 0.0421(4) 0.309(3) 0.96(5) Uani d 1 O
O22 0.126(3) -0.0089(9) 0.4231(13) 0.75(3) Uani d 1 O
O23 0.0215(5) 0.0060(2) 0.2578(4) 0.163(2) Uani d 1 O
O24 0.1938(6) -0.0227(3) 0.3114(9) 0.275(6) Uani d 1 O
Cl1 0.30060(14) -0.00207(7) 0.97286(17) 0.1327(6) Uani d 1 Cl
Cl2 0.12535(15) 0.01033(6) 0.32693(12) 0.1252(6) Uani d 1 Cl
Cu1 0.60999(4) 0.38333(2) -0.23003(3) 0.0698(2) Uani d 1 Cu
Cu2 0.69544(4) 0.25634(2) -0.23687(3) 0.0662(2) Uani d 1 Cu
Cu3 0.86561(4) 0.15406(2) -0.12544(3) 0.0708(2) Uani d 1 Cu
H21 0.325(4) 0.2535(16) -0.164(3) 0.085 Uiso d 1 H
H22 0.300(3) 0.2336(16) -0.092(3) 0.085 Uiso d 1 H
H31 0.373(3) 0.4366(16) 0.096(4) 0.085 Uiso d 1 H
H32 0.292(3) 0.4573(16) 0.104(4) 0.085 Uiso d 1 H
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -10 6
2 -10 5
-3 -8 5
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
C6 C1 C2 113.7(4) .
C6 C1 N1 103.9(4) .
C2 C1 N1 109.8(4) .
C3 C2 C1 120.3(5) .
C2 C3 N3 114.5(4) .
C2 C3 C4 107.3(4) .
N3 C3 C4 106.4(4) .
C5 C4 C3 119.7(3) .
N2 C5 C4 108.1(3) .
N2 C5 C6 110.7(3) .
C4 C5 C6 108.2(3) .
N2 C5 O3W 161(2) 3_665
C4 C5 O3W 87(2) 3_665
C6 C5 O3W 74(5) 3_665
C1 C6 C5 114.5(4) .
C11 C10 N1 115.5(4) .
N12 C11 C15 110.7(5) .
N12 C11 C10 121.9(5) .
C15 C11 C10 125.9(5) .
N13 C14 C15 113.6(7) .
C14 C15 C11 103.6(7) .
C11 N12 N13 103.2(5) .
C14 N13 N12 107.7(5) .
N2 C20 C23 108.3(3) .
C24 C23 N22 104.4(3) .
C24 C23 C20 136.1(3) .
N22 C23 C20 119.2(3) .
C25 C24 C23 105.3(4) .
N21 C25 C24 111.4(5) .
N3 C30 C33 109.9(3) .
N32 C33 C34 109.0(4) .
N32 C33 C30 114.1(3) .
C34 C33 C30 136.3(4) .
C35 C34 C33 103.9(4) .
C34 C35 N31 116.0(4) .
N51 C51 C56 111.6(5) .
N51 C51 C52 108.5(5) .
C56 C51 C52 108.7(5) .
C51 C52 C53 114.3(5) .
C54 C53 C52 111.7(5) .
C54 C53 N52 107.3(4) .
C52 C53 N52 119.3(3) .
C53 C54 C55 119.4(4) .
N53 C55 C54 112.8(5) .
N53 C55 C56 114.2(4) .
C54 C55 C56 97.3(4) .
C51 C56 C55 118.0(5) .
N51 C60 C61 131.5(15) .
N62 C61 C65 112.9(13) .
N62 C61 C60 134(3) .
C65 C61 C60 101.0(17) .
C65 C64 N63 110.7(16) .
C61 C65 C64 103.4(16) .
C61 N62 N63 111.0(15) .
C64 N63 N62 101.9(15) .
N52 C70 C73 101.2(4) .
N72 C73 C74 119.3(4) .
N72 C73 C70 115.5(3) .
C74 C73 C70 125.2(4) .
C73 C74 C75 98.1(3) .
N71 C75 C74 113.0(3) .
N53 C80 C83 111.5(3) .
N82 C83 C84 113.4(3) .
N82 C83 C80 111.9(3) .
C84 C83 C80 134.7(3) .
C83 C84 C85 98.2(4) .
C84 C85 N81 113.9(4) .
C1 N1 C10 109.3(3) .
C1 N1 Cu1 111.7(2) .
C10 N1 Cu1 114.5(3) .
C20 N2 C5 112.0(3) .
C20 N2 Cu1 111.6(3) .
C5 N2 Cu1 116.7(3) .
C30 N3 C3 112.6(4) .
C30 N3 Cu1 114.5(2) .
C3 N3 Cu1 113.5(3) .
N22 N21 C25 107.1(4) .
N22 N21 Cu2 122.0(2) .
C25 N21 Cu2 129.4(3) .
N21 N22 C23 111.5(3) .
N21 N22 Cu1 138.3(3) .
C23 N22 Cu1 110.3(2) .
C35 N31 N32 99.3(3) .
C35 N31 Cu2 132.0(3) .
N32 N31 Cu2 128.1(2) .
C33 N32 N31 110.8(3) .
C33 N32 Cu1 120.8(2) .
N31 N32 Cu1 128.46(17) .
C60 N51 C51 117.3(6) .
C60 N51 Cu3 112.8(5) .
C51 N51 Cu3 112.6(3) .
C53 N52 C70 109.0(4) .
C53 N52 Cu3 107.9(3) .
C70 N52 Cu3 108.5(3) .
C80 N53 C55 114.2(4) .
C80 N53 Cu3 110.4(3) .
C55 N53 Cu3 117.4(3) .
C75 N71 N72 102.9(3) .
C75 N71 Cu2 129.5(3) .
N72 N71 Cu2 126.5(2) .
C73 N72 N71 106.4(3) .
C73 N72 Cu3 121.9(3) .
N71 N72 Cu3 130.0(2) .
N82 N81 C85 100.6(3) .
N82 N81 Cu2 128.7(3) .
C85 N81 Cu2 129.8(3) .
N81 N82 C83 113.9(2) .
N81 N82 Cu3 128.9(2) .
C83 N82 Cu3 116.25(19) .
O13 Cl1 O14 106.5(9) .
O13 Cl1 O11 123.7(8) .
O14 Cl1 O11 104.1(10) .
O13 Cl1 O12 102.4(9) .
O14 Cl1 O12 109.7(8) .
O11 Cl1 O12 110.1(6) .
O24 Cl2 O21 85.2(9) .
O24 Cl2 O22 91.4(12) .
O21 Cl2 O22 125(2) .
O24 Cl2 O23 113.2(4) .
O21 Cl2 O23 121.9(11) .
O22 Cl2 O23 109.5(19) .
N32 Cu1 N22 98.53(11) .
N32 Cu1 N2 165.24(12) .
N22 Cu1 N2 82.84(16) .
N32 Cu1 N3 78.40(11) .
N22 Cu1 N3 160.02(17) .
N2 Cu1 N3 95.25(15) .
N32 Cu1 N1 104.04(12) .
N22 Cu1 N1 104.29(15) .
N2 Cu1 N1 89.74(14) .
N3 Cu1 N1 95.58(13) .
N71 Cu2 N81 98.29(15) .
N71 Cu2 N31 135.86(15) .
N81 Cu2 N31 100.41(14) .
N71 Cu2 N21 95.68(15) .
N81 Cu2 N21 129.46(12) .
N31 Cu2 N21 102.40(12) .
N72 Cu3 N82 98.66(11) .
N72 Cu3 N53 163.53(15) .
N82 Cu3 N53 82.40(12) .
N72 Cu3 N52 82.78(13) .
N82 Cu3 N52 153.65(15) .
N53 Cu3 N52 89.08(13) .
N72 Cu3 N51 102.10(14) .
N82 Cu3 N51 107.92(10) .
N53 Cu3 N51 93.10(12) .
N52 Cu3 N51 97.36(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 C6 . 1.529(7)
C1 C2 . 1.529(8)
C1 N1 . 1.537(5)
C2 C3 . 1.476(7)
C3 N3 . 1.490(7)
C3 C4 . 1.593(8)
C4 C5 . 1.508(8)
C5 N2 . 1.466(5)
C5 C6 . 1.624(5)
C5 O3W 3_665 1.80(6)
C10 C11 . 1.501(7)
C10 N1 . 1.565(6)
C11 N12 . 1.295(7)
C11 C15 . 1.397(9)
C14 N13 . 1.263(8)
C14 C15 . 1.284(9)
N12 N13 . 1.417(7)
C20 N2 . 1.384(7)
C20 C23 . 1.484(5)
C23 C24 . 1.355(6)
C23 N22 . 1.368(4)
C24 C25 . 1.342(6)
C25 N21 . 1.286(5)
C30 N3 . 1.420(5)
C30 C33 . 1.471(6)
C33 N32 . 1.302(5)
C33 C34 . 1.423(6)
C34 C35 . 1.281(7)
C35 N31 . 1.398(5)
C51 N51 . 1.462(5)
C51 C56 . 1.475(9)
C51 C52 . 1.539(9)
C52 C53 . 1.553(7)
C53 C54 . 1.354(7)
C53 N52 . 1.556(7)
C54 C55 . 1.590(9)
C55 N53 . 1.351(5)
C55 C56 . 1.707(7)
C60 N51 . 1.425(9)
C60 C61 . 1.456(17)
C61 N62 . 1.263(17)
C61 C65 . 1.403(18)
C64 C65 . 1.406(19)
C64 N63 . 1.426(19)
N62 N63 . 1.446(13)
C70 N52 . 1.581(7)
C70 C73 . 1.651(9)
C73 N72 . 1.203(5)
C73 C74 . 1.343(5)
C74 C75 . 1.374(6)
C75 N71 . 1.345(5)
C80 N53 . 1.351(6)
C80 C83 . 1.589(6)
C83 N82 . 1.305(4)
C83 C84 . 1.370(6)
C84 C85 . 1.380(6)
C85 N81 . 1.443(7)
N1 Cu1 . 2.219(3)
N2 Cu1 . 2.014(4)
N3 Cu1 . 2.019(3)
N21 N22 . 1.264(4)
N21 Cu2 . 2.013(3)
N22 Cu1 . 1.973(3)
N31 N32 . 1.431(4)
N31 Cu2 . 1.945(4)
N32 Cu1 . 1.930(2)
N51 Cu3 . 2.247(2)
N52 Cu3 . 2.058(3)
N53 Cu3 . 2.029(3)
N71 N72 . 1.403(4)
N71 Cu2 . 1.907(3)
N72 Cu3 . 1.904(3)
N81 N82 . 1.271(4)
N81 Cu2 . 1.925(3)
N82 Cu3 . 1.9721(18)
O3W C5 3_665 1.80(6)
O11 Cl1 . 1.534(9)
O12 Cl1 . 1.648(8)
O13 Cl1 . 1.269(8)
O14 Cl1 . 1.507(14)
O21 Cl2 . 1.392(17)
O22 Cl2 . 1.409(15)
O23 Cl2 . 1.447(6)
O24 Cl2 . 1.364(6)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3 H3 O12 0.98 2.64 3.566(7) 157.2 4_564
C4 H4A O14 0.97 2.49 3.378(19) 151.4 2_655
C5 H5 O3W 0.98 1.43 1.80(6) 94.3 3_665
C30 H30A O11 0.97 2.55 3.204(12) 124.4 4_564
C80 H80B O14 0.97 2.66 3.507(19) 146.1 3_656
N2 H2 O13 0.98 2.33 3.187(16) 145.1 2_655
N2 H2 O14 0.98 2.31 3.219(18) 154.6 2_655
N2 H2 Cl1 0.98 2.83 3.780(4) 163.1 2_655
N3 H3A O11 0.98 2.26 3.004(8) 132 4_564
N52 H52 O24 0.98 2.16 3.097(9) 160.5 3_655
N52 H52 Cl2 0.98 2.92 3.742(4) 141.6 3_655
N53 H53A O12 0.98 2.07 2.992(8) 155.4 3_656
O3W H31 N13 0.86(2) 2.22(5) 2.65(12) 111(11) .
C3 H3 O12 0.98 2.64 3.566(7) 157.2 4_564
C4 H4A O14 0.97 2.49 3.378(19) 151.4 2_655
C5 H5 O3W 0.98 1.43 1.80(6) 94.3 3_665
C10 H10A O2W 0.97 3.3 3.81(5) 114.6 .
C30 H30A O11 0.97 2.55 3.204(12) 124.4 4_564
C80 H80B O14 0.97 2.66 3.507(19) 146.1 3_656
N2 H2 O13 0.98 2.33 3.187(16) 145.1 2_655
N2 H2 O14 0.98 2.31 3.219(18) 154.6 2_655
N2 H2 Cl1 0.98 2.83 3.780(4) 163.1 2_655
N3 H3A O11 0.98 2.26 3.004(8) 132 4_564
N52 H52 O24 0.98 2.16 3.097(9) 160.5 3_655
N52 H52 Cl2 0.98 2.92 3.742(4) 141.6 3_655
N53 H53A O12 0.98 2.07 2.992(8) 155.4 3_656
O3W H31 N13 0.86(2) 2.22(5) 2.65(12) 111(11) .
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
