#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/77/2017766.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_2017766
loop_
_publ_author_name
'Li, Yan-Tuan'
'Li, Xiao-Wen'
'Wu, Zhi-Yong'
'Zhang, Xiao-Wei'
'Yan, Cui-Wei'
_publ_section_title
;
 Tetrakis(2,2'-bipyridine)-1κ⁴N,N';4κ⁴N,N'-{μ₄-N,N'-bis[3-(2-oxidoethylamino)propyl]oxamidato(4{-})-1:2:3:4κO:κ³N,N',O':κ³O'',N'',N''':κO'''}tetracopper(II)
 tetrakis(perchlorate)
;
_journal_coeditor_code           SQ3251
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m211
_journal_page_last               m214
_journal_paper_doi               10.1107/S0108270110026089
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu4 (C12 H22 N4 O4) (C10 H8 N2)4] (Cl O4)4'
_chemical_formula_moiety         'C52 H54 Cu4 N12 O4 4+ , 4(Cl O4 -)'
_chemical_formula_sum            'C52 H54 Cl4 Cu4 N12 O20'
_chemical_formula_weight         1563.03
_chemical_name_systematic
;
Tetrakis(2,2'-bipyridine)-1κ⁴N,N';4κ⁴N,N'-
{μ₄-N,N'-bis[3-(2-oxidoethylamino)propyl]oxamidato(4-)-
1:2:3:4κO:κ³N,N',O':κ³O'',
N'',N''':κO'''}tetracopper(II) tetrakis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.617(3)
_cell_length_b                   33.273(7)
_cell_length_c                   13.897(3)
_cell_measurement_reflns_used    4777
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.43
_cell_measurement_theta_min      2.86
_cell_volume                     6375(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31167
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.465
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         11536
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0778P)²+13.2663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                6688
_reflns_number_total             11536
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq3251.cif
_cod_data_source_block           I
_cod_original_cell_volume        6375(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017766
_cod_database_fobs_code          2017766
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'
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 0.29284(6) 0.12867(3) 0.44215(6) 0.0508(2) Uani d . 1 . .
Cu Cu2 0.30068(6) 0.06792(3) 0.78637(6) 0.0538(3) Uani d . 1 C .
Cu Cu3 0.52563(6) 0.15043(3) 0.46640(6) 0.0497(2) Uani d . 1 . .
Cu Cu4 0.08419(6) 0.09031(3) 0.80420(7) 0.0556(3) Uani d . 1 . .
O O1 0.3894(3) 0.14663(14) 0.3867(4) 0.0555(12) Uani d . 1 . .
O O2 0.2013(3) 0.08595(15) 0.6605(3) 0.0524(12) Uani d . 1 . .
O O3 0.3908(3) 0.10527(14) 0.5630(3) 0.0492(11) Uani d . 1 . .
O O4 0.2084(3) 0.06308(16) 0.8555(3) 0.0606(13) Uani d . 1 C .
N N1 0.1989(4) 0.1575(2) 0.3269(5) 0.0669(18) Uani d . 1 . .
H H1 0.1837 0.1386 0.2767 0.080 Uiso calc R 1 . .
N N2 0.2009(4) 0.11304(17) 0.5078(4) 0.0469(13) Uani d . 1 . .
N N3 0.3916(3) 0.07925(17) 0.7155(4) 0.0464(14) Uani d . 1 C .
N N4 0.3989(4) 0.0557(2) 0.9210(4) 0.080(2) Uani d D 1 . .
H H4C 0.4012 0.0284 0.9232 0.096 Uiso calc PR 0.70 A 1
H H4D 0.4084 0.0808 0.9489 0.096 Uiso d PR 0.30 A 2
N N5 0.5913(4) 0.17516(18) 0.3592(5) 0.0565(15) Uani d . 1 . .
N N6 0.5160(4) 0.20999(19) 0.4863(5) 0.0588(16) Uani d . 1 . .
N N7 0.5471(4) 0.09186(17) 0.4564(4) 0.0490(14) Uani d . 1 . .
N N8 0.6393(4) 0.14275(19) 0.5966(4) 0.0538(15) Uani d . 1 . .
N N9 0.0232(4) 0.0477(2) 0.7050(5) 0.0603(16) Uani d . 1 . .
N N10 -0.0087(4) 0.1244(2) 0.6941(5) 0.0623(17) Uani d . 1 . .
N N11 0.0070(4) 0.07868(18) 0.9134(4) 0.0502(14) Uani d . 1 . .
N N12 0.1264(4) 0.13644(19) 0.9015(5) 0.0609(16) Uani d . 1 . .
C C1 0.3496(5) 0.1698(3) 0.2963(6) 0.070(2) Uani d . 1 . .
H H1A 0.3434 0.1534 0.2367 0.085 Uiso calc R 1 . .
H H1B 0.3917 0.1924 0.2965 0.085 Uiso calc R 1 . .
C C2 0.2530(6) 0.1845(3) 0.2933(8) 0.105(4) Uani d . 1 . .
H H2A 0.2619 0.2086 0.3348 0.126 Uiso calc R 1 . .
H H2B 0.2164 0.1920 0.2237 0.126 Uiso calc R 1 . .
C C3 0.1051(5) 0.1672(3) 0.3346(7) 0.084(3) Uani d . 1 . .
H H3A 0.0636 0.1765 0.2683 0.100 Uiso calc R 1 . .
H H3B 0.1135 0.1895 0.3818 0.100 Uiso calc R 1 . .
C C4 0.0551(6) 0.1351(4) 0.3677(8) 0.109(4) Uani d . 1 . .
H H4A 0.0535 0.1117 0.3254 0.131 Uiso calc R 1 . .
H H4B -0.0115 0.1434 0.3549 0.131 Uiso calc R 1 . .
C C5 0.0965(4) 0.1226(2) 0.4761(5) 0.060(2) Uani d . 1 . .
H H5A 0.0866 0.1440 0.5189 0.072 Uiso calc R 1 . .
H H5B 0.0616 0.0992 0.4869 0.072 Uiso calc R 1 . .
C C6 0.2414(4) 0.0977(2) 0.5966(5) 0.0440(16) Uani d . 1 . .
C C7 0.3515(4) 0.0935(2) 0.6270(5) 0.0431(15) Uani d . 1 . .
C C8 0.4977(4) 0.0766(3) 0.7540(5) 0.060(2) Uani d . 1 . .
H H8A 0.5249 0.1034 0.7637 0.072 Uiso calc PR 0.70 B 1
H H8B 0.5197 0.0631 0.7038 0.072 Uiso calc PR 0.70 B 1
H H8C 0.5244 0.0983 0.7252 0.072 Uiso d PR 0.30 B 2
H H8D 0.5177 0.0514 0.7318 0.072 Uiso d PR 0.30 B 2
C C9A 0.5341(10) 0.0538(7) 0.8540(10) 0.087(5) Uani d P 0.70 C 1
H H9A 0.5166 0.0257 0.8405 0.104 Uiso calc PR 0.70 C 1
H H9B 0.6044 0.0553 0.8793 0.104 Uiso calc PR 0.70 C 1
C C10A 0.4982(9) 0.0677(8) 0.934(2) 0.089(9) Uani d PD 0.70 C 1
H H10A 0.5403 0.0573 0.9992 0.107 Uiso calc PR 0.70 C 1
H H10B 0.5021 0.0968 0.9376 0.107 Uiso calc PR 0.70 C 1
C C11A 0.3563(7) 0.0664(5) 0.9974(8) 0.074(4) Uani d PD 0.70 C 1
H H11A 0.3613 0.0952 1.0092 0.089 Uiso calc PR 0.70 C 1
H H11B 0.3905 0.0529 1.0611 0.089 Uiso calc PR 0.70 C 1
C C9B 0.542(3) 0.0809(13) 0.876(3) 0.094(16) Uani d PD 0.30 C 2
H H9C 0.6116 0.0783 0.8973 0.113 Uiso calc PR 0.30 C 2
H H9D 0.5264 0.1073 0.8954 0.113 Uiso calc PR 0.30 C 2
C C10B 0.500(2) 0.0485(16) 0.929(6) 0.082(19) Uani d PD 0.30 C 2
H H10C 0.5041 0.0226 0.8984 0.098 Uiso calc PR 0.30 C 2
H H10D 0.5393 0.0473 1.0000 0.098 Uiso calc PR 0.30 C 2
C C11B 0.3519(11) 0.0359(8) 0.9847(19) 0.066(9) Uani d PD 0.30 C 2
H H11C 0.3890 0.0400 1.0561 0.079 Uiso calc PR 0.30 C 2
H H11D 0.3474 0.0073 0.9711 0.079 Uiso calc PR 0.30 C 2
C C12 0.2505(5) 0.0538(3) 0.9605(6) 0.079(3) Uani d D 1 . .
H H12A 0.2456 0.0252 0.9708 0.095 Uiso calc PR 0.70 C 1
H H12B 0.2161 0.0679 0.9992 0.095 Uiso calc PR 0.70 C 1
H H12C 0.2097 0.0347 0.9799 0.095 Uiso d PR 0.30 C 2
H H12D 0.2534 0.0781 0.9999 0.095 Uiso d PR 0.30 C 2
C C13 0.6333(6) 0.1559(3) 0.3010(6) 0.071(2) Uani d . 1 . .
H H13 0.6257 0.1282 0.2943 0.086 Uiso calc R 1 . .
C C14 0.6876(7) 0.1749(3) 0.2500(7) 0.082(3) Uani d . 1 . .
H H14 0.7158 0.1607 0.2095 0.098 Uiso calc R 1 . .
C C15 0.6978(8) 0.2151(4) 0.2615(8) 0.099(3) Uani d . 1 . .
H H15 0.7344 0.2289 0.2288 0.118 Uiso calc R 1 . .
C C16 0.6557(7) 0.2360(3) 0.3200(7) 0.086(3) Uani d . 1 . .
H H16 0.6637 0.2637 0.3279 0.103 Uiso calc R 1 . .
C C17 0.6009(5) 0.2152(2) 0.3674(6) 0.0584(19) Uani d . 1 . .
C C18 0.5531(5) 0.2348(2) 0.4322(6) 0.0587(19) Uani d . 1 . .
C C19 0.5430(7) 0.2758(3) 0.4393(8) 0.088(3) Uani d . 1 . .
H H19 0.5670 0.2931 0.4008 0.106 Uiso calc R 1 . .
C C20 0.4982(8) 0.2907(3) 0.5021(10) 0.108(4) Uani d . 1 . .
H H20 0.4933 0.3184 0.5085 0.130 Uiso calc R 1 . .
C C21 0.4602(7) 0.2657(3) 0.5563(9) 0.094(3) Uani d . 1 . .
H H21 0.4279 0.2758 0.5985 0.113 Uiso calc R 1 . .
C C22 0.4707(6) 0.2254(3) 0.5472(7) 0.074(2) Uani d . 1 . .
H H22 0.4456 0.2080 0.5845 0.089 Uiso calc R 1 . .
C C23 0.4991(5) 0.0688(3) 0.3792(6) 0.061(2) Uani d . 1 . .
H H23 0.4494 0.0800 0.3255 0.073 Uiso calc R 1 . .
C C24 0.5194(7) 0.0291(3) 0.3751(7) 0.069(2) Uani d . 1 . .
H H24 0.4851 0.0138 0.3186 0.083 Uiso calc R 1 . .
C C25 0.5902(7) 0.0118(3) 0.4542(8) 0.078(3) Uani d . 1 . .
H H25 0.6044 -0.0154 0.4521 0.093 Uiso calc R 1 . .
C C26 0.6407(6) 0.0348(2) 0.5372(7) 0.064(2) Uani d . 1 . .
H H26 0.6890 0.0236 0.5923 0.077 Uiso calc R 1 . .
C C27 0.6173(5) 0.0754(2) 0.5362(6) 0.0507(18) Uani d . 1 . .
C C28 0.6653(4) 0.1040(2) 0.6174(5) 0.0504(18) Uani d . 1 . .
C C29 0.7330(5) 0.0935(3) 0.7115(6) 0.067(2) Uani d . 1 . .
H H29 0.7502 0.0667 0.7262 0.081 Uiso calc R 1 . .
C C30 0.7736(6) 0.1223(3) 0.7816(6) 0.077(3) Uani d . 1 . .
H H30 0.8168 0.1152 0.8451 0.092 Uiso calc R 1 . .
C C31 0.7514(6) 0.1620(3) 0.7592(7) 0.088(3) Uani d . 1 . .
H H31 0.7808 0.1823 0.8051 0.106 Uiso calc R 1 . .
C C32 0.6834(6) 0.1705(3) 0.6656(6) 0.071(2) Uani d . 1 . .
H H32 0.6673 0.1973 0.6496 0.086 Uiso calc R 1 . .
C C33 0.0451(6) 0.0092(3) 0.7174(7) 0.074(2) Uani d . 1 . .
H H33 0.0966 0.0014 0.7744 0.088 Uiso calc R 1 . .
C C34 -0.0044(8) -0.0199(3) 0.6505(9) 0.098(3) Uani d . 1 . .
H H34 0.0131 -0.0468 0.6617 0.117 Uiso calc R 1 . .
C C35 -0.0809(8) -0.0084(4) 0.5660(10) 0.109(4) Uani d . 1 . .
H H35 -0.1161 -0.0275 0.5196 0.130 Uiso calc R 1 . .
C C36 -0.1044(6) 0.0315(4) 0.5512(7) 0.093(3) Uani d . 1 . .
H H36 -0.1558 0.0394 0.4943 0.111 Uiso calc R 1 . .
C C37 -0.0523(5) 0.0603(3) 0.6204(6) 0.066(2) Uani d . 1 . .
C C38 -0.0660(5) 0.1041(3) 0.6141(7) 0.066(2) Uani d . 1 . .
C C39 -0.1320(6) 0.1226(4) 0.5294(7) 0.085(3) Uani d . 1 . .
H H39 -0.1714 0.1075 0.4750 0.102 Uiso calc R 1 . .
C C40 -0.1371(7) 0.1639(4) 0.5288(9) 0.104(4) Uani d . 1 . .
H H40 -0.1807 0.1773 0.4739 0.124 Uiso calc R 1 . .
C C41 -0.0779(8) 0.1850(4) 0.6092(10) 0.108(4) Uani d . 1 . .
H H41 -0.0796 0.2129 0.6089 0.129 Uiso calc R 1 . .
C C42 -0.0162(7) 0.1650(3) 0.6901(8) 0.092(3) Uani d . 1 . .
H H42 0.0226 0.1798 0.7453 0.111 Uiso calc R 1 . .
C C43 -0.0492(5) 0.0478(2) 0.9175(6) 0.062(2) Uani d . 1 . .
H H43 -0.0540 0.0261 0.8738 0.075 Uiso calc R 1 . .
C C44 -0.1006(6) 0.0469(3) 0.9845(7) 0.074(2) Uani d . 1 . .
H H44 -0.1398 0.0250 0.9859 0.089 Uiso calc R 1 . .
C C45 -0.0926(6) 0.0789(3) 1.0496(7) 0.078(3) Uani d . 1 . .
H H45 -0.1261 0.0788 1.0960 0.093 Uiso calc R 1 . .
C C46 -0.0355(5) 0.1109(3) 1.0459(5) 0.065(2) Uani d . 1 . .
H H46 -0.0297 0.1328 1.0890 0.078 Uiso calc R 1 . .
C C47 0.0138(5) 0.1099(2) 0.9758(5) 0.0512(17) Uani d . 1 . .
C C48 0.0780(5) 0.1437(2) 0.9673(6) 0.0579(19) Uani d . 1 . .
C C49 0.0889(7) 0.1787(3) 1.0181(7) 0.084(3) Uani d . 1 . .
H H49 0.0532 0.1834 1.0613 0.101 Uiso calc R 1 . .
C C50 0.1514(9) 0.2073(3) 1.0076(9) 0.114(4) Uani d . 1 . .
H H50 0.1581 0.2316 1.0422 0.137 Uiso calc R 1 . .
C C51 0.2039(7) 0.1994(3) 0.9451(10) 0.101(3) Uani d . 1 . .
H H51 0.2488 0.2181 0.9385 0.121 Uiso calc R 1 . .
C C52 0.1903(6) 0.1641(3) 0.8922(7) 0.082(3) Uani d . 1 . .
H H52 0.2258 0.1590 0.8490 0.098 Uiso calc R 1 . .
Cl Cl1 0.22823(15) 0.04680(7) 0.23862(16) 0.0682(5) Uani d D 1 . .
O O5 0.2613(5) 0.05606(19) 0.3445(4) 0.096(2) Uani d D 1 D .
O O6A 0.3092(12) 0.0496(6) 0.2025(13) 0.100(5) Uiso d P 0.40 D 3
O O7A 0.1588(12) 0.0733(4) 0.1845(13) 0.120(6) Uiso d PD 0.40 D 3
O O8A 0.1950(12) 0.0066(3) 0.2317(10) 0.109(5) Uiso d PD 0.40 D 3
O O6B 0.1255(11) 0.0428(5) 0.1932(11) 0.142(5) Uiso d P 0.60 D 4
O O7B 0.2757(9) 0.0151(4) 0.2112(9) 0.115(4) Uiso d P 0.60 D 4
O O8B 0.2486(11) 0.0814(3) 0.1907(10) 0.134(5) Uiso d PD 0.60 D 4
Cl Cl2 0.29226(17) -0.04446(8) 0.76641(19) 0.0836(7) Uani d D 1 . .
O O9 0.2776(6) -0.00541(18) 0.7191(6) 0.127(3) Uani d D 1 E .
O O10A 0.3841(10) -0.0583(4) 0.7946(13) 0.090(6) Uiso d PD 0.50 E 5
O O11A 0.2761(11) -0.0369(4) 0.8619(8) 0.095(4) Uiso d PD 0.50 E 5
O O12A 0.2203(10) -0.0727(4) 0.7204(13) 0.133(6) Uiso d PD 0.50 E 5
O O10B 0.3935(11) -0.0478(7) 0.8186(18) 0.184(14) Uiso d PD 0.50 E 6
O O11B 0.2382(12) -0.0514(6) 0.8284(13) 0.136(7) Uiso d PD 0.50 E 6
O O12B 0.2707(10) -0.0706(3) 0.6787(8) 0.105(4) Uiso d PD 0.50 E 6
Cl Cl3 0.82389(18) 0.20638(8) 0.0525(2) 0.0852(7) Uani d . 1 . .
O O13 0.8650(6) 0.2134(3) -0.0225(6) 0.152(3) Uani d . 1 . .
O O14 0.7716(4) 0.24045(18) 0.0684(5) 0.0911(18) Uani d . 1 . .
O O15 0.7574(7) 0.1745(3) 0.0114(8) 0.162(4) Uani d . 1 . .
O O16 0.8896(6) 0.1952(3) 0.1423(6) 0.175(5) Uani d . 1 . .
Cl Cl4 0.2894(2) 0.20533(9) 0.6836(3) 0.1046(8) Uani d . 1 . .
O O17 0.2749(6) 0.2016(3) 0.5742(6) 0.132(3) Uani d . 1 . .
O O18 0.3487(8) 0.2389(3) 0.7171(8) 0.167(4) Uani d . 1 . .
O O19 0.3350(7) 0.1729(3) 0.7385(7) 0.152(3) Uani d . 1 . .
O O20 0.2009(8) 0.2126(4) 0.6953(9) 0.205(5) Uani d . 1 . .
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'
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_
_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
O1 Cu1 O3 . . 92.45(18) .
O1 Cu1 N1 . . 85.9(2) .
O1 Cu1 N2 . . 175.4(2) y
O3 Cu1 N1 . . 174.3(3) y
O3 Cu1 N2 . . 85.02(19) y
N1 Cu1 N2 . . 96.2(2) y
O2 Cu2 O4 . . 92.13(18) .
O2 Cu2 N3 . . 85.23(19) .
O2 Cu2 N4 . . 173.3(3) y
O4 Cu2 N3 . . 173.6(2) y
O4 Cu2 N4 . . 85.3(2) y
N3 Cu2 N4 . . 96.6(2) y
O1 Cu3 N5 . . 103.7(2) .
O1 Cu3 N6 . . 92.1(2) .
O1 Cu3 N7 . . 93.0(2) .
O1 Cu3 N8 . . 152.4(2) y
N5 Cu3 N6 . . 77.8(2) y
N5 Cu3 N7 . . 101.9(2) .
N5 Cu3 N8 . . 103.9(2) .
N6 Cu3 N7 . . 174.7(2) y
N6 Cu3 N8 . . 94.3(2) .
N7 Cu3 N8 . . 80.6(2) y
O4 Cu4 N9 . . 94.1(2) .
O4 Cu4 N10 . . 148.3(2) y
O4 Cu4 N11 . . 107.17(19) .
O4 Cu4 N12 . . 93.9(2) .
N9 Cu4 N10 . . 80.8(3) y
N9 Cu4 N11 . . 98.0(2) .
N9 Cu4 N12 . . 171.6(2) y
N10 Cu4 N11 . . 104.5(2) .
N10 Cu4 N12 . . 93.4(3) .
N11 Cu4 N12 . . 77.5(2) y
Cu1 O1 Cu3 . . 123.1(2) .
Cu1 O1 C1 . . 112.6(4) .
Cu3 O1 C1 . . 120.8(4) .
Cu2 O4 Cu4 . . 120.5(2) .
Cu2 O4 C12 . . 113.5(4) .
Cu4 O4 C12 . . 120.9(4) .
C6 O2 Cu2 . . 109.8(4) ?
C7 O3 Cu1 . . 110.5(4) ?
C2 N1 C3 . . 122.8(7) ?
C2 N1 Cu1 . . 105.6(5) ?
C3 N1 Cu1 . . 118.0(5) ?
C2 N1 H1 . . 102.4 ?
C3 N1 H1 . . 102.4 ?
Cu1 N1 H1 . . 102.4 ?
C6 N2 C5 . . 118.3(5) ?
C6 N2 Cu1 . . 112.9(4) ?
C5 N2 Cu1 . . 127.9(4) ?
C7 N3 C8 . . 118.1(5) ?
C7 N3 Cu2 . . 113.1(4) ?
C8 N3 Cu2 . . 128.6(4) ?
C11A N4 C10A . . 119.6(13) ?
C11B N4 C10B . . 124(2) ?
C11A N4 Cu2 . . 106.9(6) ?
C11B N4 Cu2 . . 109.2(9) ?
C10A N4 Cu2 . . 116.3(12) ?
C10B N4 Cu2 . . 120(3) ?
C11A N4 H4C . . 104.1 ?
C10A N4 H4C . . 104.1 ?
Cu2 N4 H4C . . 104.1 ?
C11B N4 H4D . . 101.2 ?
C10B N4 H4D . . 96.4 ?
Cu2 N4 H4D . . 100.0 ?
C13 N5 C17 . . 118.3(7) ?
C13 N5 Cu3 . . 129.0(5) ?
C17 N5 Cu3 . . 111.9(5) ?
C22 N6 C18 . . 119.6(7) ?
C22 N6 Cu3 . . 122.4(6) ?
C18 N6 Cu3 . . 117.9(5) ?
C23 N7 C27 . . 119.0(6) ?
C23 N7 Cu3 . . 125.2(5) ?
C27 N7 Cu3 . . 115.8(5) ?
C32 N8 C28 . . 118.3(6) ?
C32 N8 Cu3 . . 127.8(5) ?
C28 N8 Cu3 . . 113.7(5) ?
C33 N9 C37 . . 119.8(8) ?
C33 N9 Cu4 . . 125.0(6) ?
C37 N9 Cu4 . . 115.1(6) ?
C38 N10 C42 . . 116.8(8) ?
C38 N10 Cu4 . . 115.1(6) ?
C42 N10 Cu4 . . 128.0(6) ?
C43 N11 C47 . . 119.2(6) ?
C43 N11 Cu4 . . 129.0(5) ?
C47 N11 Cu4 . . 111.4(4) ?
C52 N12 C48 . . 118.7(7) ?
C52 N12 Cu4 . . 121.7(6) ?
C48 N12 Cu4 . . 118.7(5) ?
O1 C1 C2 . . 108.1(6) ?
O1 C1 H1A . . 110.1 ?
C2 C1 H1A . . 110.1 ?
O1 C1 H1B . . 110.1 ?
C2 C1 H1B . . 110.1 ?
H1A C1 H1B . . 108.4 ?
N1 C2 C1 . . 115.0(7) ?
N1 C2 H2A . . 108.5 ?
C1 C2 H2A . . 108.5 ?
N1 C2 H2B . . 108.5 ?
C1 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
N1 C3 C4 . . 116.5(8) ?
N1 C3 H3A . . 108.2 ?
C4 C3 H3A . . 108.2 ?
N1 C3 H3B . . 108.2 ?
C4 C3 H3B . . 108.2 ?
H3A C3 H3B . . 107.3 ?
C3 C4 C5 . . 116.7(9) ?
C3 C4 H4A . . 108.1 ?
C5 C4 H4A . . 108.1 ?
C3 C4 H4B . . 108.1 ?
C5 C4 H4B . . 108.1 ?
H4A C4 H4B . . 107.3 ?
N2 C5 C4 . . 113.3(6) ?
N2 C5 H5A . . 108.9 ?
C4 C5 H5A . . 108.9 ?
N2 C5 H5B . . 108.9 ?
C4 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
O2 C6 N2 . . 128.2(6) ?
O2 C6 C7 . . 117.7(5) ?
N2 C6 C7 . . 114.2(6) ?
N3 C7 O3 . . 128.6(6) ?
N3 C7 C6 . . 114.1(5) ?
O3 C7 C6 . . 117.2(5) ?
N3 C8 C9A . . 111.8(8) ?
N3 C8 C9B . . 112.6(18) ?
N3 C8 H8A . . 109.2 ?
C9A C8 H8A . . 109.2 ?
N3 C8 H8B . . 109.2 ?
C9A C8 H8B . . 109.2 ?
H8A C8 H8B . . 107.9 ?
N3 C8 H8C . . 109.1 ?
C9B C8 H8C . . 107.0 ?
N3 C8 H8D . . 109.4 ?
C9B C8 H8D . . 110.8 ?
H8C C8 H8D . . 107.9 ?
C10A C9A C8 . . 116.0(17) ?
C10A C9A H9A . . 108.3 ?
C8 C9A H9A . . 108.3 ?
C10A C9A H9B . . 108.3 ?
C8 C9A H9B . . 108.3 ?
H9A C9A H9B . . 107.4 ?
N4 C10A C9A . . 114.4(19) ?
N4 C10A H10A . . 108.7 ?
C9A C10A H10A . . 108.7 ?
N4 C10A H10B . . 108.7 ?
C9A C10A H10B . . 108.7 ?
H10A C10A H10B . . 107.6 ?
N4 C11A C12 . . 108.8(7) ?
N4 C11A H11A . . 109.9 ?
C12 C11A H11A . . 109.9 ?
N4 C11A H11B . . 109.9 ?
C12 C11A H11B . . 109.9 ?
H11A C11A H11B . . 108.3 ?
C10B C9B C8 . . 111(4) ?
C10B C9B H9C . . 109.4 ?
C8 C9B H9C . . 109.4 ?
C10B C9B H9D . . 109.4 ?
C8 C9B H9D . . 109.4 ?
H9C C9B H9D . . 108.0 ?
N4 C10B C9B . . 114(3) ?
N4 C10B H10C . . 108.8 ?
C9B C10B H10C . . 108.8 ?
N4 C10B H10D . . 108.8 ?
C9B C10B H10D . . 108.8 ?
H10C C10B H10D . . 107.7 ?
N4 C11B C12 . . 108.0(9) ?
N4 C11B H11C . . 110.1 ?
C12 C11B H11C . . 110.1 ?
N4 C11B H11D . . 110.1 ?
C12 C11B H11D . . 110.1 ?
H11C C11B H11D . . 108.4 ?
O4 C12 C11A . . 109.6(7) ?
O4 C12 C11B . . 111.8(10) ?
O4 C12 H12A . . 109.8 ?
C11A C12 H12A . . 109.8 ?
O4 C12 H12B . . 109.8 ?
C11A C12 H12B . . 109.8 ?
H12A C12 H12B . . 108.2 ?
O4 C12 H12C . . 109.4 ?
C11B C12 H12C . . 109.0 ?
O4 C12 H12D . . 108.9 ?
C11B C12 H12D . . 110.2 ?
H12C C12 H12D . . 107.6 ?
N5 C13 C14 . . 123.5(8) ?
N5 C13 H13 . . 118.2 ?
C14 C13 H13 . . 118.2 ?
C15 C14 C13 . . 116.9(9) ?
C15 C14 H14 . . 121.6 ?
C13 C14 H14 . . 121.6 ?
C14 C15 C16 . . 121.6(9) ?
C14 C15 H15 . . 119.2 ?
C16 C15 H15 . . 119.2 ?
C15 C16 C17 . . 118.5(9) ?
C15 C16 H16 . . 120.8 ?
C17 C16 H16 . . 120.8 ?
N5 C17 C16 . . 121.2(8) ?
N5 C17 C18 . . 116.0(6) ?
C16 C17 C18 . . 122.7(8) ?
N6 C18 C19 . . 119.6(8) ?
N6 C18 C17 . . 115.6(7) ?
C19 C18 C17 . . 124.7(8) ?
C20 C19 C18 . . 119.8(10) ?
C20 C19 H19 . . 120.1 ?
C18 C19 H19 . . 120.1 ?
C19 C20 C21 . . 120.6(10) ?
C19 C20 H20 . . 119.7 ?
C21 C20 H20 . . 119.7 ?
C20 C21 C22 . . 118.2(10) ?
C20 C21 H21 . . 120.9 ?
C22 C21 H21 . . 120.9 ?
N6 C22 C21 . . 122.1(9) ?
N6 C22 H22 . . 118.9 ?
C21 C22 H22 . . 118.9 ?
N7 C23 C24 . . 122.5(8) ?
N7 C23 H23 . . 118.8 ?
C24 C23 H23 . . 118.8 ?
C23 C24 C25 . . 119.7(8) ?
C23 C24 H24 . . 120.2 ?
C25 C24 H24 . . 120.2 ?
C24 C25 C26 . . 119.5(8) ?
C24 C25 H25 . . 120.2 ?
C26 C25 H25 . . 120.2 ?
C25 C26 C27 . . 118.0(8) ?
C25 C26 H26 . . 121.0 ?
C27 C26 H26 . . 121.0 ?
N7 C27 C26 . . 121.3(7) ?
N7 C27 C28 . . 114.0(6) ?
C26 C27 C28 . . 124.7(7) ?
N8 C28 C29 . . 120.0(7) ?
N8 C28 C27 . . 115.3(6) ?
C29 C28 C27 . . 124.7(7) ?
C30 C29 C28 . . 120.1(8) ?
C30 C29 H29 . . 119.9 ?
C28 C29 H29 . . 119.9 ?
C29 C30 C31 . . 120.3(8) ?
C29 C30 H30 . . 119.8 ?
C31 C30 H30 . . 119.8 ?
C30 C31 C32 . . 116.9(9) ?
C30 C31 H31 . . 121.5 ?
C32 C31 H31 . . 121.5 ?
N8 C32 C31 . . 124.2(8) ?
N8 C32 H32 . . 117.9 ?
C31 C32 H32 . . 117.9 ?
N9 C33 C34 . . 123.1(9) ?
N9 C33 H33 . . 118.4 ?
C34 C33 H33 . . 118.4 ?
C33 C34 C35 . . 118.5(11) ?
C33 C34 H34 . . 120.7 ?
C35 C34 H34 . . 120.7 ?
C36 C35 C34 . . 119.3(11) ?
C36 C35 H35 . . 120.3 ?
C34 C35 H35 . . 120.3 ?
C35 C36 C37 . . 120.7(10) ?
C35 C36 H36 . . 119.6 ?
C37 C36 H36 . . 119.6 ?
N9 C37 C36 . . 118.5(9) ?
N9 C37 C38 . . 114.0(7) ?
C36 C37 C38 . . 127.5(9) ?
N10 C38 C39 . . 123.2(9) ?
N10 C38 C37 . . 114.7(7) ?
C39 C38 C37 . . 122.1(9) ?
C40 C39 C38 . . 117.8(10) ?
C40 C39 H39 . . 121.1 ?
C38 C39 H39 . . 121.1 ?
C41 C40 C39 . . 119.6(10) ?
C41 C40 H40 . . 120.2 ?
C39 C40 H40 . . 120.2 ?
C42 C41 C40 . . 119.5(11) ?
C42 C41 H41 . . 120.3 ?
C40 C41 H41 . . 120.3 ?
N10 C42 C41 . . 123.1(11) ?
N10 C42 H42 . . 118.5 ?
C41 C42 H42 . . 118.5 ?
N11 C43 C44 . . 122.0(8) ?
N11 C43 H43 . . 119.0 ?
C44 C43 H43 . . 119.0 ?
C43 C44 C45 . . 118.7(8) ?
C43 C44 H44 . . 120.7 ?
C45 C44 H44 . . 120.7 ?
C46 C45 C44 . . 119.9(8) ?
C46 C45 H45 . . 120.0 ?
C44 C45 H45 . . 120.0 ?
C45 C46 C47 . . 118.3(8) ?
C45 C46 H46 . . 120.9 ?
C47 C46 H46 . . 120.9 ?
N11 C47 C46 . . 121.9(7) ?
N11 C47 C48 . . 116.6(6) ?
C46 C47 C48 . . 121.5(7) ?
C49 C48 N12 . . 120.8(7) ?
C49 C48 C47 . . 125.4(8) ?
N12 C48 C47 . . 113.8(7) ?
C48 C49 C50 . . 121.1(10) ?
C48 C49 H49 . . 119.4 ?
C50 C49 H49 . . 119.4 ?
C49 C50 C51 . . 118.4(11) ?
C49 C50 H50 . . 120.8 ?
C51 C50 H50 . . 120.8 ?
C50 C51 C52 . . 119.8(10) ?
C50 C51 H51 . . 120.1 ?
C52 C51 H51 . . 120.1 ?
N12 C52 C51 . . 121.1(9) ?
N12 C52 H52 . . 119.5 ?
C51 C52 H52 . . 119.5 ?
O7B Cl1 O8B . . 106.8(8) ?
O7A Cl1 O8A . . 113.4(8) ?
O7A Cl1 O5 . . 111.4(9) ?
O7B Cl1 O5 . . 114.9(6) ?
O8B Cl1 O5 . . 105.0(6) ?
O8A Cl1 O5 . . 105.4(6) ?
O7B Cl1 O6B . . 110.9(8) ?
O8B Cl1 O6B . . 102.9(9) ?
O5 Cl1 O6B . . 115.1(7) ?
O7A Cl1 O6A . . 108.3(11) ?
O8A Cl1 O6A . . 109.9(10) ?
O5 Cl1 O6A . . 108.2(7) ?
O10A Cl2 O12A . . 115.5(11) ?
O11B Cl2 O10B . . 112.8(9) ?
O10A Cl2 O9 . . 115.0(7) ?
O11B Cl2 O9 . . 114.2(9) ?
O12A Cl2 O9 . . 115.0(8) ?
O10B Cl2 O9 . . 106.0(8) ?
O10A Cl2 O11A . . 104.1(9) ?
O12A Cl2 O11A . . 102.1(10) ?
O9 Cl2 O11A . . 102.6(7) ?
O11B Cl2 O12B . . 114.9(10) ?
O10B Cl2 O12B . . 106.3(13) ?
O9 Cl2 O12B . . 101.6(5) ?
O16 Cl3 O13 . . 112.9(6) ?
O16 Cl3 O15 . . 110.3(7) ?
O13 Cl3 O15 . . 103.5(6) ?
O16 Cl3 O14 . . 109.2(4) ?
O13 Cl3 O14 . . 111.8(5) ?
O15 Cl3 O14 . . 109.0(5) ?
O19 Cl4 O20 . . 112.2(6) ?
O19 Cl4 O18 . . 108.3(7) ?
O20 Cl4 O18 . . 108.8(7) ?
O19 Cl4 O17 . . 112.8(6) ?
O20 Cl4 O17 . . 108.6(7) ?
O18 Cl4 O17 . . 105.9(6) ?
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 O1 . 1.915(4) y
Cu1 O3 . 1.970(4) y
Cu1 N1 . 1.977(6) y
Cu1 N2 . 1.930(5) y
Cu2 O2 . 1.960(4) y
Cu2 O4 . 1.905(4) y
Cu2 N3 . 1.936(5) y
Cu2 N4 . 1.986(6) y
Cu3 O1 . 1.935(4) y
Cu3 N5 . 2.184(6) y
Cu3 N6 . 2.012(6) y
Cu3 N7 . 1.986(6) y
Cu3 N8 . 2.025(6) y
Cu4 O4 . 1.941(5) y
Cu4 N9 . 1.972(7) y
Cu4 N10 . 2.023(6) y
Cu4 N11 . 2.206(5) y
Cu4 N12 . 2.003(6) y
C6 O2 . 1.277(7) y
C6 N2 . 1.284(8) y
C6 C7 . 1.528(8) y
C7 O3 . 1.270(7) y
C7 N3 . 1.266(8) y
O1 C1 . 1.423(8) ?
O4 C12 . 1.416(8) ?
N1 C2 . 1.377(9) ?
N1 C3 . 1.447(10) ?
N1 H1 . 0.9100 ?
N2 C5 . 1.475(8) ?
N3 C8 . 1.465(8) ?
N4 C11A . 1.442(8) ?
N4 C11B . 1.447(10) ?
N4 C10A . 1.456(9) ?
N4 C10B . 1.464(10) ?
N4 H4C . 0.9100 ?
N4 H4D . 0.9101 ?
N5 C13 . 1.331(9) ?
N5 C17 . 1.341(9) ?
N6 C22 . 1.338(9) ?
N6 C18 . 1.346(9) ?
N7 C23 . 1.317(9) ?
N7 C27 . 1.352(8) ?
N8 C32 . 1.334(9) ?
N8 C28 . 1.349(9) ?
N9 C33 . 1.318(10) ?
N9 C37 . 1.384(10) ?
N10 C38 . 1.333(10) ?
N10 C42 . 1.353(11) ?
N11 C43 . 1.328(9) ?
N11 C47 . 1.336(9) ?
N12 C52 . 1.347(10) ?
N12 C48 . 1.351(9) ?
C1 C2 . 1.481(11) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.454(12) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.484(11) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C8 C9A . 1.516(16) ?
C8 C9B . 1.60(4) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C8 H8C . 0.9700 ?
C8 H8D . 0.9700 ?
C9A C10A . 1.46(3) ?
C9A H9A . 0.9700 ?
C9A H9B . 0.9700 ?
C10A H10A . 0.9700 ?
C10A H10B . 0.9700 ?
C11A C12 . 1.517(9) ?
C11A H11A . 0.9700 ?
C11A H11B . 0.9700 ?
C9B C10B . 1.540(10) ?
C9B H9C . 0.9700 ?
C9B H9D . 0.9700 ?
C10B H10C . 0.9700 ?
C10B H10D . 0.9700 ?
C11B C12 . 1.527(10) ?
C11B H11C . 0.9700 ?
C11B H11D . 0.9700 ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C12 H12C . 0.9700 ?
C12 H12D . 0.9700 ?
C13 C14 . 1.379(11) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.350(12) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.362(13) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.381(10) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.463(11) ?
C18 C19 . 1.378(11) ?
C19 C20 . 1.348(14) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.359(14) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.360(12) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.358(10) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.362(12) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.377(11) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.391(10) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.465(10) ?
C28 C29 . 1.397(10) ?
C29 C30 . 1.355(11) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.371(12) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.378(11) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C33 C34 . 1.371(12) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.379(14) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.368(14) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.393(12) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.470(12) ?
C38 C39 . 1.393(11) ?
C39 C40 . 1.375(14) ?
C39 H39 . 0.9300 ?
C40 C41 . 1.360(14) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.360(13) ?
C41 H41 . 0.9300 ?
C42 H42 . 0.9300 ?
C43 C44 . 1.377(11) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.379(12) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.363(11) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.391(9) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.493(10) ?
C48 C49 . 1.345(10) ?
C49 C50 . 1.359(13) ?
C49 H49 . 0.9300 ?
C50 C51 . 1.361(15) ?
C50 H50 . 0.9300 ?
C51 C52 . 1.366(13) ?
C51 H51 . 0.9300 ?
C52 H52 . 0.9300 ?
Cl1 O7A . 1.367(9) ?
Cl1 O7B . 1.385(13) ?
Cl1 O8B . 1.412(9) ?
Cl1 O8A . 1.415(8) ?
Cl1 O5 . 1.422(6) ?
Cl1 O6B . 1.429(15) ?
Cl1 O6A . 1.434(17) ?
Cl2 O10A . 1.348(11) ?
Cl2 O11B . 1.369(9) ?
Cl2 O12A . 1.396(9) ?
Cl2 O10B . 1.420(14) ?
Cl2 O9 . 1.440(6) ?
Cl2 O11A . 1.445(8) ?
Cl2 O12B . 1.445(8) ?
Cl3 O16 . 1.350(7) ?
Cl3 O13 . 1.385(8) ?
Cl3 O15 . 1.425(9) ?
Cl3 O14 . 1.425(6) ?
Cl4 O19 . 1.362(7) ?
Cl4 O20 . 1.377(9) ?
Cl4 O18 . 1.396(8) ?
Cl4 O17 . 1.469(8) ?
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
C1 H1B O18 4_565 0.97 2.53 3.228(12) 129.3
C15 H15 O14 . 0.93 2.49 3.317(11) 147.7
C22 H22 O17 . 0.93 2.46 3.111(12) 127.0
C31 H31 O13 1_556 0.93 2.52 3.396(13) 156.5
C30 H30 Cg1 1_655 0.93 2.58 3.470(9) 159.9
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
O3 Cu1 O1 C1 . . . . -174.9(5) ?
N1 Cu1 O1 C1 . . . . -0.4(5) ?
O3 Cu1 O1 Cu3 . . . . -16.1(3) ?
N1 Cu1 O1 Cu3 . . . . 158.4(4) ?
N7 Cu3 O1 C1 . . . . -123.3(6) ?
N6 Cu3 O1 C1 . . . . 57.7(6) ?
N8 Cu3 O1 C1 . . . . 161.3(6) ?
N5 Cu3 O1 C1 . . . . -20.3(6) ?
N7 Cu3 O1 Cu1 . . . . 79.6(3) ?
N6 Cu3 O1 Cu1 . . . . -99.4(3) ?
N8 Cu3 O1 Cu1 . . . . 4.2(7) ?
N5 Cu3 O1 Cu1 . . . . -177.4(3) ?
O4 Cu2 O2 C6 . . . . 171.3(5) ?
N3 Cu2 O2 C6 . . . . -2.8(5) ?
O1 Cu1 O3 C7 . . . . 172.6(4) ?
N2 Cu1 O3 C7 . . . . -3.5(4) ?
O2 Cu2 O4 C12 . . . . -173.9(6) ?
N4 Cu2 O4 C12 . . . . -0.1(6) ?
O2 Cu2 O4 Cu4 . . . . -18.7(3) ?
N4 Cu2 O4 Cu4 . . . . 155.0(4) ?
N9 Cu4 O4 C12 . . . . -123.2(6) ?
N12 Cu4 O4 C12 . . . . 54.6(6) ?
N10 Cu4 O4 C12 . . . . 157.6(6) ?
N11 Cu4 O4 C12 . . . . -23.5(6) ?
N9 Cu4 O4 Cu2 . . . . 83.5(3) ?
N12 Cu4 O4 Cu2 . . . . -98.7(3) ?
N10 Cu4 O4 Cu2 . . . . 4.3(7) ?
N11 Cu4 O4 Cu2 . . . . -176.8(3) ?
O1 Cu1 N1 C2 . . . . -19.8(7) ?
N2 Cu1 N1 C2 . . . . 156.0(7) ?
O1 Cu1 N1 C3 . . . . -161.7(6) ?
N2 Cu1 N1 C3 . . . . 14.2(7) ?
O3 Cu1 N2 C6 . . . . 3.6(5) ?
N1 Cu1 N2 C6 . . . . -170.8(5) ?
O3 Cu1 N2 C5 . . . . 172.7(6) ?
N1 Cu1 N2 C5 . . . . -1.7(6) ?
O2 Cu2 N3 C7 . . . . 2.1(5) ?
N4 Cu2 N3 C7 . . . . -171.5(5) ?
O2 Cu2 N3 C8 . . . . 176.6(6) ?
N4 Cu2 N3 C8 . . . . 3.1(7) ?
O4 Cu2 N4 C11A . . . . -23.0(7) ?
N3 Cu2 N4 C11A . . . . 150.8(7) ?
O4 Cu2 N4 C11B . . . . 20.9(13) ?
N3 Cu2 N4 C11B . . . . -165.3(13) ?
O4 Cu2 N4 C10A . . . . -159.5(13) ?
N3 Cu2 N4 C10A . . . . 14.3(13) ?
O4 Cu2 N4 C10B . . . . 172(3) ?
N3 Cu2 N4 C10B . . . . -14(3) ?
O1 Cu3 N5 C13 . . . . -95.0(7) ?
N7 Cu3 N5 C13 . . . . 1.1(7) ?
N6 Cu3 N5 C13 . . . . 175.7(7) ?
N8 Cu3 N5 C13 . . . . 84.2(7) ?
O1 Cu3 N5 C17 . . . . 95.3(5) ?
N7 Cu3 N5 C17 . . . . -168.6(5) ?
N6 Cu3 N5 C17 . . . . 6.1(5) ?
N8 Cu3 N5 C17 . . . . -85.4(5) ?
O1 Cu3 N6 C22 . . . . 71.8(6) ?
N8 Cu3 N6 C22 . . . . -81.4(6) ?
N5 Cu3 N6 C22 . . . . 175.3(6) ?
O1 Cu3 N6 C18 . . . . -105.2(5) ?
N8 Cu3 N6 C18 . . . . 101.7(5) ?
N5 Cu3 N6 C18 . . . . -1.7(5) ?
O1 Cu3 N7 C23 . . . . 30.4(5) ?
N8 Cu3 N7 C23 . . . . -176.6(6) ?
N5 Cu3 N7 C23 . . . . -74.2(5) ?
O1 Cu3 N7 C27 . . . . -149.7(4) ?
N8 Cu3 N7 C27 . . . . 3.2(4) ?
N5 Cu3 N7 C27 . . . . 105.6(4) ?
O1 Cu3 N8 C32 . . . . -101.7(8) ?
N7 Cu3 N8 C32 . . . . 179.9(7) ?
N6 Cu3 N8 C32 . . . . 1.4(7) ?
N5 Cu3 N8 C32 . . . . 79.9(6) ?
O1 Cu3 N8 C28 . . . . 71.8(7) ?
N7 Cu3 N8 C28 . . . . -6.6(4) ?
N6 Cu3 N8 C28 . . . . 174.9(5) ?
N5 Cu3 N8 C28 . . . . -106.6(5) ?
O4 Cu4 N9 C33 . . . . 31.1(6) ?
N10 Cu4 N9 C33 . . . . 179.6(6) ?
N11 Cu4 N9 C33 . . . . -76.9(6) ?
O4 Cu4 N9 C37 . . . . -153.5(4) ?
N10 Cu4 N9 C37 . . . . -5.0(4) ?
N11 Cu4 N9 C37 . . . . 98.5(5) ?
O4 Cu4 N10 C38 . . . . 85.3(7) ?
N9 Cu4 N10 C38 . . . . 2.3(5) ?
N12 Cu4 N10 C38 . . . . -171.6(5) ?
N11 Cu4 N10 C38 . . . . -93.7(5) ?
O4 Cu4 N10 C42 . . . . -91.4(8) ?
N9 Cu4 N10 C42 . . . . -174.3(7) ?
N12 Cu4 N10 C42 . . . . 11.8(7) ?
N11 Cu4 N10 C42 . . . . 89.7(7) ?
O4 Cu4 N11 C43 . . . . -86.4(6) ?
N9 Cu4 N11 C43 . . . . 10.4(6) ?
N12 Cu4 N11 C43 . . . . -176.7(6) ?
N10 Cu4 N11 C43 . . . . 93.0(6) ?
O4 Cu4 N11 C47 . . . . 100.2(5) ?
N9 Cu4 N11 C47 . . . . -162.9(5) ?
N12 Cu4 N11 C47 . . . . 9.9(4) ?
N10 Cu4 N11 C47 . . . . -80.4(5) ?
O4 Cu4 N12 C52 . . . . 71.0(6) ?
N10 Cu4 N12 C52 . . . . -78.2(6) ?
N11 Cu4 N12 C52 . . . . 177.7(6) ?
O4 Cu4 N12 C48 . . . . -120.0(5) ?
N10 Cu4 N12 C48 . . . . 90.8(6) ?
N11 Cu4 N12 C48 . . . . -13.3(5) ?
Cu1 O1 C1 C2 . . . . 19.4(9) ?
Cu3 O1 C1 C2 . . . . -140.0(6) ?
C3 N1 C2 C1 . . . . 176.6(8) ?
Cu1 N1 C2 C1 . . . . 37.2(10) ?
O1 C1 C2 N1 . . . . -38.7(12) ?
C2 N1 C3 C4 . . . . 177.8(9) ?
Cu1 N1 C3 C4 . . . . -47.4(11) ?
N1 C3 C4 C5 . . . . 70.7(13) ?
C6 N2 C5 C4 . . . . -172.5(8) ?
Cu1 N2 C5 C4 . . . . 18.9(10) ?
C3 C4 C5 N2 . . . . -52.2(12) ?
Cu2 O2 C6 N2 . . . . -177.0(6) ?
Cu2 O2 C6 C7 . . . . 3.1(7) ?
C5 N2 C6 O2 . . . . 6.8(11) ?
Cu1 N2 C6 O2 . . . . 177.1(6) ?
C5 N2 C6 C7 . . . . -173.2(6) ?
Cu1 N2 C6 C7 . . . . -3.0(7) ?
C8 N3 C7 O3 . . . . 2.2(11) ?
Cu2 N3 C7 O3 . . . . 177.3(6) ?
C8 N3 C7 C6 . . . . -176.1(6) ?
Cu2 N3 C7 C6 . . . . -0.9(7) ?
Cu1 O3 C7 N3 . . . . -175.4(6) ?
Cu1 O3 C7 C6 . . . . 2.8(7) ?
O2 C6 C7 N3 . . . . -1.6(9) ?
N2 C6 C7 N3 . . . . 178.5(6) ?
O2 C6 C7 O3 . . . . 180.0(6) ?
N2 C6 C7 O3 . . . . 0.0(9) ?
C7 N3 C8 C9A . . . . -172.1(10) ?
Cu2 N3 C8 C9A . . . . 13.6(13) ?
C7 N3 C8 C9B . . . . 149.8(17) ?
Cu2 N3 C8 C9B . . . . -24.5(18) ?
N3 C8 C9A C10A . . . . -52(2) ?
C11A N4 C10A C9A . . . . 177.8(16) ?
Cu2 N4 C10A C9A . . . . -51(2) ?
C8 C9A C10A N4 . . . . 76(3) ?
C10A N4 C11A C12 . . . . 174.9(14) ?
Cu2 N4 C11A C12 . . . . 40.1(12) ?
N3 C8 C9B C10B . . . . 58(4) ?
C11B N4 C10B C9B . . . . -164(4) ?
Cu2 N4 C10B C9B . . . . 50(7) ?
C8 C9B C10B N4 . . . . -73(7) ?
C10B N4 C11B C12 . . . . 175(4) ?
Cu2 N4 C11B C12 . . . . -35(2) ?
Cu2 O4 C12 C11A . . . . 22.4(9) ?
Cu4 O4 C12 C11A . . . . -132.6(7) ?
Cu2 O4 C12 C11B . . . . -19.9(14) ?
Cu4 O4 C12 C11B . . . . -174.9(12) ?
N4 C11A C12 O4 . . . . -41.6(13) ?
N4 C11B C12 O4 . . . . 36(2) ?
C17 N5 C13 C14 . . . . 1.2(12) ?
Cu3 N5 C13 C14 . . . . -167.9(6) ?
N5 C13 C14 C15 . . . . 0.3(14) ?
C13 C14 C15 C16 . . . . -0.6(15) ?
C14 C15 C16 C17 . . . . -0.5(15) ?
C13 N5 C17 C16 . . . . -2.4(11) ?
Cu3 N5 C17 C16 . . . . 168.5(6) ?
C13 N5 C17 C18 . . . . 179.8(7) ?
Cu3 N5 C17 C18 . . . . -9.3(8) ?
C15 C16 C17 N5 . . . . 2.1(13) ?
C15 C16 C17 C18 . . . . 179.7(8) ?
C22 N6 C18 C19 . . . . -0.8(11) ?
Cu3 N6 C18 C19 . . . . 176.3(6) ?
C22 N6 C18 C17 . . . . -179.8(6) ?
Cu3 N6 C18 C17 . . . . -2.7(8) ?
N5 C17 C18 N6 . . . . 8.3(9) ?
C16 C17 C18 N6 . . . . -169.4(7) ?
N5 C17 C18 C19 . . . . -170.6(8) ?
C16 C17 C18 C19 . . . . 11.6(12) ?
N6 C18 C19 C20 . . . . 1.6(13) ?
C17 C18 C19 C20 . . . . -179.5(9) ?
C18 C19 C20 C21 . . . . -2.1(16) ?
C19 C20 C21 C22 . . . . 1.6(16) ?
C18 N6 C22 C21 . . . . 0.3(12) ?
Cu3 N6 C22 C21 . . . . -176.6(7) ?
C20 C21 C22 N6 . . . . -0.7(14) ?
C27 N7 C23 C24 . . . . -2.1(10) ?
Cu3 N7 C23 C24 . . . . 177.7(5) ?
N7 C23 C24 C25 . . . . 1.6(11) ?
C23 C24 C25 C26 . . . . -0.3(12) ?
C24 C25 C26 C27 . . . . -0.5(11) ?
C23 N7 C27 C26 . . . . 1.3(9) ?
Cu3 N7 C27 C26 . . . . -178.5(5) ?
C23 N7 C27 C28 . . . . -179.8(5) ?
Cu3 N7 C27 C28 . . . . 0.4(7) ?
C25 C26 C27 N7 . . . . 0.0(10) ?
C25 C26 C27 C28 . . . . -178.8(7) ?
C32 N8 C28 C29 . . . . 3.4(9) ?
Cu3 N8 C28 C29 . . . . -170.8(5) ?
C32 N8 C28 C27 . . . . -177.1(6) ?
Cu3 N8 C28 C27 . . . . 8.6(7) ?
N7 C27 C28 N8 . . . . -6.1(8) ?
C26 C27 C28 N8 . . . . 172.8(6) ?
N7 C27 C28 C29 . . . . 173.4(6) ?
C26 C27 C28 C29 . . . . -7.7(10) ?
N8 C28 C29 C30 . . . . -0.8(11) ?
C27 C28 C29 C30 . . . . 179.7(7) ?
C28 C29 C30 C31 . . . . -2.5(12) ?
C29 C30 C31 C32 . . . . 3.0(13) ?
C28 N8 C32 C31 . . . . -2.8(12) ?
Cu3 N8 C32 C31 . . . . 170.5(6) ?
C30 C31 C32 N8 . . . . -0.4(13) ?
C37 N9 C33 C34 . . . . -0.7(11) ?
Cu4 N9 C33 C34 . . . . 174.5(6) ?
N9 C33 C34 C35 . . . . -0.1(14) ?
C33 C34 C35 C36 . . . . 0.5(15) ?
C34 C35 C36 C37 . . . . -0.2(15) ?
C33 N9 C37 C36 . . . . 1.0(10) ?
Cu4 N9 C37 C36 . . . . -174.6(5) ?
C33 N9 C37 C38 . . . . -177.6(6) ?
Cu4 N9 C37 C38 . . . . 6.7(7) ?
C35 C36 C37 N9 . . . . -0.6(12) ?
C35 C36 C37 C38 . . . . 177.8(8) ?
C42 N10 C38 C39 . . . . -0.6(11) ?
Cu4 N10 C38 C39 . . . . -177.6(6) ?
C42 N10 C38 C37 . . . . 177.7(7) ?
Cu4 N10 C38 C37 . . . . 0.7(8) ?
N9 C37 C38 N10 . . . . -4.8(9) ?
C36 C37 C38 N10 . . . . 176.7(7) ?
N9 C37 C38 C39 . . . . 173.5(6) ?
C36 C37 C38 C39 . . . . -5.0(11) ?
N10 C38 C39 C40 . . . . 0.6(12) ?
C37 C38 C39 C40 . . . . -177.6(8) ?
C38 C39 C40 C41 . . . . 0.6(14) ?
C39 C40 C41 C42 . . . . -1.6(16) ?
C38 N10 C42 C41 . . . . -0.5(13) ?
Cu4 N10 C42 C41 . . . . 176.1(7) ?
C40 C41 C42 N10 . . . . 1.6(16) ?
C47 N11 C43 C44 . . . . -0.3(11) ?
Cu4 N11 C43 C44 . . . . -173.2(6) ?
N11 C43 C44 C45 . . . . -0.4(12) ?
C43 C44 C45 C46 . . . . 0.7(13) ?
C44 C45 C46 C47 . . . . -0.3(12) ?
C43 N11 C47 C46 . . . . 0.7(10) ?
Cu4 N11 C47 C46 . . . . 174.8(5) ?
C43 N11 C47 C48 . . . . -179.9(6) ?
Cu4 N11 C47 C48 . . . . -5.8(7) ?
C45 C46 C47 N11 . . . . -0.4(11) ?
C45 C46 C47 C48 . . . . -179.8(7) ?
C52 N12 C48 C49 . . . . 3.8(11) ?
Cu4 N12 C48 C49 . . . . -165.5(6) ?
C52 N12 C48 C47 . . . . -176.5(7) ?
Cu4 N12 C48 C47 . . . . 14.2(8) ?
N11 C47 C48 C49 . . . . 175.2(7) ?
C46 C47 C48 C49 . . . . -5.4(12) ?
N11 C47 C48 N12 . . . . -4.5(9) ?
C46 C47 C48 N12 . . . . 174.9(6) ?
N12 C48 C49 C50 . . . . -2.2(13) ?
C47 C48 C49 C50 . . . . 178.1(9) ?
C48 C49 C50 C51 . . . . -0.9(16) ?
C49 C50 C51 C52 . . . . 2.4(17) ?
C48 N12 C52 C51 . . . . -2.3(12) ?
Cu4 N12 C52 C51 . . . . 166.7(7) ?
C50 C51 C52 N12 . . . . -0.8(16) ?
