#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:20:24 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301776 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/21/1512139.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_1512139
loop_
_publ_author_name
'Mitra, Monojit'
'Manna, Prankrishna'
'Das, Amrita'
'Seth, Saikat Kumar'
'Helliwell, Madeleine'
'Bauzá, Antonio'
'Choudhury, Somnath Ray'
'Frontera, Antonio'
'Mukhopadhyay, Subrata'
_publ_section_title
;
 On the Importance of Unprecedented Lone Pair--Salt Bridge Interactions in
 Cu(II)--Malonate--2-Amino-5-Chloropyridine--Perchlorate Ternary System
;
_journal_issue                   28
_journal_name_full               'The Journal of Physical Chemistry A'
_journal_page_first              5802
_journal_paper_doi               10.1021/jp4046066
_journal_volume                  117
_journal_year                    2013
_chemical_formula_moiety         'C24 H24 Cu4 O36, 4(Cl O4), 12(C5 H6 Cl N2)'
_chemical_formula_sum            'C84 H96 Cl16 Cu4 N24 O52'
_chemical_formula_weight         3095.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.442(4)
_cell_angle_beta                 100.995(4)
_cell_angle_gamma                115.031(4)
_cell_formula_units_Z            2
_cell_length_a                   17.687(4)
_cell_length_b                   19.450(5)
_cell_length_c                   20.114(5)
_cell_measurement_reflns_used    885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.40
_cell_volume                     5917(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34025
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1682
_refine_ls_number_reflns         23472
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+1.6302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                15667
_reflns_number_total             23472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp4046066_si_002.cif
_cod_data_source_block           pkm209a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5917(2)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512139
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49269(3) 0.49979(3) -0.25219(3) 0.01390(12) Uani 1 1 d . . .
O1 O 0.48700(18) 0.41206(16) -0.21298(15) 0.0151(6) Uani 1 1 d . . .
O2 O 0.44562(19) 0.33546(16) -0.14298(15) 0.0190(7) Uani 1 1 d . . .
O3 O 0.44464(19) 0.55890(17) -0.07024(16) 0.0212(7) Uani 1 1 d . . .
O4 O 0.47317(18) 0.55205(16) -0.17277(15) 0.0178(7) Uani 1 1 d . . .
O5 O 0.49831(18) 0.58708(16) -0.29181(15) 0.0147(6) Uani 1 1 d . . .
O6 O 0.54716(18) 0.66699(16) -0.35790(15) 0.0172(7) Uani 1 1 d . . .
O7 O 0.54435(18) 0.44179(16) -0.43251(15) 0.0183(7) Uani 1 1 d . . .
O8 O 0.51043(18) 0.44656(16) -0.33215(15) 0.0174(7) Uani 1 1 d . . .
C1 C 0.4468(3) 0.3904(2) -0.1675(2) 0.0156(9) Uani 1 1 d . . .
C2 C 0.3952(3) 0.4305(2) -0.1451(2) 0.0189(10) Uani 1 1 d . . .
H2A H 0.3791 0.4152 -0.1033 0.023 Uiso 1 1 calc R . .
H2B H 0.3405 0.4101 -0.1835 0.023 Uiso 1 1 calc R . .
C3 C 0.4417(3) 0.5205(2) -0.1274(2) 0.0156(9) Uani 1 1 d . . .
C5 C 0.5942(3) 0.5695(2) -0.3559(2) 0.0161(9) Uani 1 1 d . . .
H5A H 0.6471 0.5882 -0.3161 0.019 Uiso 1 1 calc R . .
H5B H 0.6134 0.5858 -0.3964 0.019 Uiso 1 1 calc R . .
C6 C 0.5453(3) 0.4795(2) -0.3756(2) 0.0149(9) Uani 1 1 d . . .
C4 C 0.5417(3) 0.6102(2) -0.3352(2) 0.0142(9) Uani 1 1 d . . .
Cu2 Cu 0.73741(3) 0.76354(3) 0.00263(3) 0.01560(13) Uani 1 1 d . . .
O9 O 0.7039(2) 0.81366(16) -0.06383(15) 0.0204(7) Uani 1 1 d . . .
O10 O 0.67685(19) 0.83717(16) -0.16684(15) 0.0202(7) Uani 1 1 d . . .
O11 O 0.65775(18) 0.59122(16) -0.18015(15) 0.0160(6) Uani 1 1 d . . .
O12 O 0.69049(18) 0.66359(16) -0.07184(15) 0.0172(7) Uani 1 1 d . . .
O13 O 0.77134(19) 0.71632(16) 0.07250(15) 0.0173(7) Uani 1 1 d . . .
O14 O 0.80519(19) 0.70611(16) 0.18062(15) 0.0189(7) Uani 1 1 d . . .
O15 O 0.83980(18) 0.94097(16) 0.18488(15) 0.0166(7) Uani 1 1 d . . .
O16 O 0.78840(18) 0.86612(16) 0.07490(15) 0.0175(7) Uani 1 1 d . . .
O17 O 0.8745(2) 0.79679(19) -0.02106(18) 0.0267(8) Uani 1 1 d D . .
H17O H 0.887(3) 0.820(3) -0.0513(19) 0.040 Uiso 1 1 d D . .
H17P H 0.920(2) 0.830(2) 0.0088(19) 0.040 Uiso 1 1 d D . .
O18 O 0.5907(2) 0.70653(19) 0.01761(18) 0.0279(8) Uani 1 1 d D . .
H18O H 0.581(3) 0.689(3) 0.0510(17) 0.042 Uiso 1 1 d D . .
H18P H 0.550(2) 0.670(2) -0.0112(19) 0.042 Uiso 1 1 d D . .
C7 C 0.6916(3) 0.7965(2) -0.1301(2) 0.0174(10) Uani 1 1 d . . .
C8 C 0.6973(3) 0.7255(2) -0.1672(2) 0.0165(9) Uani 1 1 d . . .
H8A H 0.6563 0.7051 -0.2153 0.020 Uiso 1 1 calc R . .
H8B H 0.7567 0.7449 -0.1727 0.020 Uiso 1 1 calc R . .
C9 C 0.6800(3) 0.6564(2) -0.1372(2) 0.0146(9) Uani 1 1 d . . .
C10 C 0.7804(3) 0.7379(2) 0.1387(2) 0.0149(9) Uani 1 1 d . . .
C11 C 0.7601(3) 0.8024(2) 0.1662(2) 0.0164(9) Uani 1 1 d . . .
H11A H 0.7813 0.8185 0.2183 0.020 Uiso 1 1 calc R . .
H11B H 0.6959 0.7811 0.1526 0.020 Uiso 1 1 calc R . .
C12 C 0.7992(3) 0.8745(2) 0.1403(2) 0.0152(9) Uani 1 1 d . . .
Cu3 Cu 1.25350(3) 1.23356(3) 0.49137(3) 0.01503(12) Uani 1 1 d . . .
O19 O 1.20556(18) 1.12899(16) 0.42492(15) 0.0162(6) Uani 1 1 d . . .
O20 O 1.16271(17) 1.04765(15) 0.31827(15) 0.0151(6) Uani 1 1 d . . .
O21 O 1.21035(18) 1.28579(16) 0.30651(15) 0.0182(7) Uani 1 1 d . . .
O22 O 1.22266(18) 1.27513(16) 0.41575(14) 0.0153(6) Uani 1 1 d . . .
O23 O 1.29462(18) 1.33376(16) 0.56376(15) 0.0159(6) Uani 1 1 d . . .
O24 O 1.32303(18) 1.40720(16) 0.67099(15) 0.0168(7) Uani 1 1 d . . .
O25 O 1.32091(19) 1.16898(17) 0.66516(16) 0.0210(7) Uani 1 1 d . . .
O26 O 1.28612(19) 1.18620(16) 0.56080(15) 0.0198(7) Uani 1 1 d . . .
O27 O 1.4041(2) 1.29176(18) 0.48114(17) 0.0236(7) Uani 1 1 d D . .
H27O H 1.420(3) 1.309(3) 0.4496(17) 0.035 Uiso 1 1 d D . .
H27P H 1.441(2) 1.330(2) 0.5121(17) 0.035 Uiso 1 1 d D . .
O28 O 1.10919(19) 1.20350(17) 0.51322(17) 0.0196(7) Uani 1 1 d D . .
H28O H 1.090(3) 1.190(3) 0.5450(16) 0.029 Uiso 1 1 d D . .
H28P H 1.068(2) 1.166(2) 0.4828(17) 0.029 Uiso 1 1 d D . .
C13 C 1.2003(3) 1.1159(2) 0.3594(2) 0.0146(9) Uani 1 1 d . . .
C14 C 1.2448(3) 1.1859(2) 0.3321(2) 0.0173(9) Uani 1 1 d . . .
H14A H 1.2285 1.1673 0.2802 0.021 Uiso 1 1 calc R . .
H14B H 1.3086 1.2066 0.3503 0.021 Uiso 1 1 calc R . .
C15 C 1.2239(3) 1.2532(2) 0.3513(2) 0.0146(9) Uani 1 1 d . . .
C16 C 1.3036(3) 1.3422(2) 0.6292(2) 0.0170(9) Uani 1 1 d . . .
C17 C 1.2876(3) 1.2738(2) 0.6614(2) 0.0151(9) Uani 1 1 d . . .
H17A H 1.3260 1.2961 0.7105 0.018 Uiso 1 1 calc R . .
H17B H 1.2268 1.2516 0.6638 0.018 Uiso 1 1 calc R . .
C18 C 1.3003(3) 1.2057(2) 0.6275(2) 0.0160(9) Uani 1 1 d . . .
Cu4 Cu 1.00450(3) 0.99354(3) 0.25037(3) 0.01381(12) Uani 1 1 d . . .
O29 O 0.99718(18) 1.05400(16) 0.33263(15) 0.0160(6) Uani 1 1 d . . .
O30 O 0.96398(19) 1.06675(16) 0.43270(16) 0.0210(7) Uani 1 1 d . . .
O31 O 0.92509(19) 0.82905(16) 0.35737(15) 0.0191(7) Uani 1 1 d . . .
O32 O 0.97646(18) 0.89968(15) 0.28581(15) 0.0148(6) Uani 1 1 d . . .
O33 O 1.00628(18) 0.93080(15) 0.16607(15) 0.0156(6) Uani 1 1 d . . .
O34 O 1.03595(19) 0.91856(16) 0.06428(15) 0.0194(7) Uani 1 1 d . . .
O35 O 1.09220(19) 1.15829(16) 0.14514(15) 0.0191(7) Uani 1 1 d . . .
O36 O 1.03504(18) 1.08735(16) 0.21489(15) 0.0161(6) Uani 1 1 d . . .
C19 C 0.9576(3) 1.0253(2) 0.3755(2) 0.0144(9) Uani 1 1 d . . .
C20 C 0.8970(3) 0.9374(2) 0.3555(2) 0.0170(9) Uani 1 1 d . . .
H23A H 0.8451 0.9248 0.3170 0.020 Uiso 1 1 calc R . .
H23B H 0.8768 0.9240 0.3965 0.020 Uiso 1 1 calc R . .
C21 C 0.9363(3) 0.8853(2) 0.3321(2) 0.0147(9) Uani 1 1 d . . .
C22 C 1.0467(3) 0.9596(2) 0.1234(2) 0.0162(9) Uani 1 1 d . . .
C23 C 1.1134(3) 1.0459(2) 0.1469(2) 0.0176(10) Uani 1 1 d . . .
H20A H 1.1380 1.0596 0.1078 0.021 Uiso 1 1 calc R . .
H20B H 1.1617 1.0542 0.1869 0.021 Uiso 1 1 calc R . .
C24 C 1.0775(3) 1.1014(2) 0.1693(2) 0.0138(9) Uani 1 1 d U . .
N1 N 0.3613(3) 1.0852(3) 0.0078(2) 0.0414(12) Uani 1 1 d . . .
H1N H 0.3509 1.1242 0.0238 0.050 Uiso 1 1 calc R . .
H1M H 0.3801 1.0837 -0.0297 0.050 Uiso 1 1 calc R . .
N2 N 0.3200(3) 1.0323(2) 0.0968(2) 0.0297(10) Uani 1 1 d . . .
H2N H 0.3111 1.0727 0.1115 0.036 Uiso 1 1 calc R . .
Cl1 Cl 0.29959(11) 0.84427(9) 0.15722(12) 0.0843(7) Uani 1 1 d . . .
C25 C 0.3486(4) 1.0285(3) 0.0401(3) 0.0367(14) Uani 1 1 d . . .
C26 C 0.3648(4) 0.9645(4) 0.0179(3) 0.060(2) Uani 1 1 d . . .
H26 H 0.3858 0.9605 -0.0219 0.072 Uiso 1 1 calc R . .
C27 C 0.3504(5) 0.9096(4) 0.0530(4) 0.074(3) Uani 1 1 d . . .
H27 H 0.3626 0.8672 0.0385 0.088 Uiso 1 1 calc R . .
C28 C 0.3180(4) 0.9139(3) 0.1104(4) 0.056(2) Uani 1 1 d . . .
C29 C 0.3041(3) 0.9770(3) 0.1325(3) 0.0391(14) Uani 1 1 d . . .
H29 H 0.2835 0.9818 0.1724 0.047 Uiso 1 1 calc R . .
N3 N 0.1158(2) 0.9846(2) 0.46129(19) 0.0191(8) Uani 1 1 d . . .
H3N H 0.1241 1.0238 0.4420 0.023 Uiso 1 1 calc R . .
H3M H 0.0943 0.9823 0.4973 0.023 Uiso 1 1 calc R . .
N4 N 0.1687(2) 0.93349(19) 0.38071(18) 0.0149(8) Uani 1 1 d . . .
H4N H 0.1745 0.9724 0.3616 0.018 Uiso 1 1 calc R . .
Cl2 Cl 0.21581(8) 0.75170(7) 0.34699(7) 0.0296(3) Uani 1 1 d . . .
C30 C 0.1357(3) 0.9291(2) 0.4360(2) 0.0157(9) Uani 1 1 d . . .
C31 C 0.1230(3) 0.8644(2) 0.4642(2) 0.0186(10) Uani 1 1 d . . .
H31 H 0.0980 0.8585 0.5020 0.022 Uiso 1 1 calc R . .
C32 C 0.1469(3) 0.8107(2) 0.4368(2) 0.0205(10) Uani 1 1 d . . .
H32 H 0.1388 0.7672 0.4556 0.025 Uiso 1 1 calc R . .
C33 C 0.1835(3) 0.8194(2) 0.3806(2) 0.0187(10) Uani 1 1 d . . .
C34 C 0.1935(3) 0.8802(2) 0.3530(2) 0.0188(10) Uani 1 1 d . . .
H34 H 0.2176 0.8859 0.3147 0.023 Uiso 1 1 calc R . .
N5 N 0.1060(2) 0.3525(2) 0.5064(2) 0.0233(9) Uani 1 1 d . . .
H5N H 0.1170 0.3121 0.5027 0.028 Uiso 1 1 calc R . .
H5M H 0.0774 0.3599 0.5357 0.028 Uiso 1 1 calc R . .
N6 N 0.1767(2) 0.3900(2) 0.42266(18) 0.0163(8) Uani 1 1 d . . .
H6N H 0.1853 0.3484 0.4195 0.020 Uiso 1 1 calc R . .
Cl3 Cl 0.23958(8) 0.56721(7) 0.33725(6) 0.0271(3) Uani 1 1 d . . .
C35 C 0.1327(3) 0.4021(2) 0.4675(2) 0.0172(10) Uani 1 1 d . . .
C36 C 0.1187(3) 0.4692(2) 0.4708(2) 0.0198(10) Uani 1 1 d . . .
H36 H 0.0864 0.4789 0.5004 0.024 Uiso 1 1 calc R . .
C37 C 0.1509(3) 0.5191(3) 0.4321(2) 0.0191(10) Uani 1 1 d . . .
H37 H 0.1425 0.5645 0.4355 0.023 Uiso 1 1 calc R . .
C38 C 0.1969(3) 0.5037(2) 0.3868(2) 0.0165(9) Uani 1 1 d . . .
C39 C 0.2079(3) 0.4383(2) 0.3824(2) 0.0191(10) Uani 1 1 d . . .
H39 H 0.2376 0.4266 0.3512 0.023 Uiso 1 1 calc R . .
N7 N 0.5030(2) 0.7725(2) 0.2004(2) 0.0248(9) Uani 1 1 d . . .
H7N H 0.5132 0.7352 0.1797 0.030 Uiso 1 1 calc R . .
H7M H 0.5063 0.8109 0.1813 0.030 Uiso 1 1 calc R . .
N8 N 0.4779(2) 0.7117(2) 0.2890(2) 0.0188(8) Uani 1 1 d . . .
H8N H 0.4880 0.6750 0.2668 0.023 Uiso 1 1 calc R . .
Cl4 Cl 0.41815(8) 0.75687(7) 0.46431(7) 0.0307(3) Uani 1 1 d . . .
C40 C 0.4583(3) 0.7062(2) 0.3505(2) 0.0213(10) Uani 1 1 d . . .
H40 H 0.4566 0.6641 0.3695 0.026 Uiso 1 1 calc R . .
C41 C 0.4413(3) 0.7613(3) 0.3845(2) 0.0213(10) Uani 1 1 d . . .
C42 C 0.4428(3) 0.8228(3) 0.3561(2) 0.0224(11) Uani 1 1 d . . .
H42 H 0.4296 0.8608 0.3799 0.027 Uiso 1 1 calc R . .
C43 C 0.4632(3) 0.8283(2) 0.2950(2) 0.0200(10) Uani 1 1 d . . .
H43 H 0.4644 0.8700 0.2756 0.024 Uiso 1 1 calc R . .
C44 C 0.4827(3) 0.7710(2) 0.2604(2) 0.0180(10) Uani 1 1 d . . .
N9 N 0.3821(2) 0.4915(2) 0.03784(19) 0.0190(8) Uani 1 1 d . . .
H9N H 0.3806 0.4496 0.0501 0.023 Uiso 1 1 calc R . .
H9M H 0.4033 0.5048 0.0030 0.023 Uiso 1 1 calc R . .
N10 N 0.3204(2) 0.5138(2) 0.12483(18) 0.0162(8) Uani 1 1 d . . .
H10N H 0.3194 0.4713 0.1355 0.019 Uiso 1 1 calc R . .
Cl5 Cl 0.25200(7) 0.67260(6) 0.19706(6) 0.0259(3) Uani 1 1 d . . .
C45 C 0.3523(3) 0.5351(2) 0.0722(2) 0.0153(9) Uani 1 1 d . . .
C46 C 0.3538(3) 0.6031(2) 0.0554(2) 0.0183(10) Uani 1 1 d . . .
H46 H 0.3762 0.6196 0.0183 0.022 Uiso 1 1 calc R . .
C47 C 0.3229(3) 0.6450(3) 0.0926(2) 0.0203(10) Uani 1 1 d . . .
H47 H 0.3236 0.6908 0.0814 0.024 Uiso 1 1 calc R . .
C48 C 0.2900(3) 0.6202(2) 0.1474(2) 0.0178(10) Uani 1 1 d . . .
C49 C 0.2898(3) 0.5549(2) 0.1625(2) 0.0177(10) Uani 1 1 d . . .
H49 H 0.2680 0.5377 0.1997 0.021 Uiso 1 1 calc R . .
N11 N 0.8480(2) 0.6207(2) 0.0178(2) 0.0239(9) Uani 1 1 d . . .
H11N H 0.8375 0.6607 0.0299 0.029 Uiso 1 1 calc R . .
H11M H 0.8650 0.6141 -0.0200 0.029 Uiso 1 1 calc R . .
N12 N 0.8122(2) 0.5810(2) 0.11516(19) 0.0188(8) Uani 1 1 d . . .
H12N H 0.8029 0.6219 0.1262 0.023 Uiso 1 1 calc R . .
Cl6 Cl 0.79365(9) 0.40480(7) 0.19384(7) 0.0351(3) Uani 1 1 d . . .
C50 C 0.8383(3) 0.5704(3) 0.0569(2) 0.0204(10) Uani 1 1 d . . .
C51 C 0.8547(3) 0.5052(3) 0.0413(2) 0.0223(10) Uani 1 1 d . . .
H51 H 0.8755 0.4968 0.0021 0.027 Uiso 1 1 calc R . .
C52 C 0.8410(3) 0.4551(3) 0.0818(2) 0.0234(11) Uani 1 1 d . . .
H52 H 0.8509 0.4109 0.0706 0.028 Uiso 1 1 calc R . .
C53 C 0.8117(3) 0.4683(3) 0.1408(3) 0.0242(11) Uani 1 1 d . . .
C54 C 0.7997(3) 0.5323(3) 0.1570(2) 0.0203(10) Uani 1 1 d . . .
H54 H 0.7823 0.5429 0.1977 0.024 Uiso 1 1 calc R . .
N13 N 0.6210(2) 0.51036(19) 0.46591(18) 0.0166(8) Uani 1 1 d . . .
H13N H 0.6265 0.5525 0.4522 0.020 Uiso 1 1 calc R . .
H13M H 0.5951 0.4983 0.4987 0.020 Uiso 1 1 calc R . .
N14 N 0.6908(2) 0.48486(19) 0.38731(18) 0.0141(8) Uani 1 1 d . . .
H14N H 0.6975 0.5288 0.3766 0.017 Uiso 1 1 calc R . .
C55 C 0.6516(3) 0.4651(2) 0.4373(2) 0.0147(9) Uani 1 1 d . . .
C56 C 0.6435(3) 0.3959(2) 0.4550(2) 0.0164(9) Uani 1 1 d . . .
H56N H 0.6173 0.3810 0.4909 0.020 Uiso 1 1 calc R . .
C57 C 0.6729(3) 0.3503(2) 0.4213(2) 0.0189(10) Uani 1 1 d . . .
H57 H 0.6674 0.3036 0.4334 0.023 Uiso 1 1 calc R . .
C58 C 0.7114(3) 0.3728(2) 0.3684(2) 0.0163(9) Uani 1 1 d . . .
C59 C 0.7207(3) 0.4402(2) 0.3525(2) 0.0161(9) Uani 1 1 d . . .
H59 H 0.7477 0.4564 0.3173 0.019 Uiso 1 1 calc R . .
Cl7 Cl 0.74599(7) 0.31394(6) 0.32256(6) 0.0235(3) Uani 1 1 d . . .
N15 N 0.5030(2) 0.2236(2) 0.2964(2) 0.0225(9) Uani 1 1 d . . .
H15N H 0.4960 0.2620 0.3195 0.027 Uiso 1 1 calc R . .
H15M H 0.4971 0.1833 0.3134 0.027 Uiso 1 1 calc R . .
N16 N 0.5313(2) 0.2883(2) 0.2106(2) 0.0215(9) Uani 1 1 d . . .
H16N H 0.5232 0.3256 0.2342 0.026 Uiso 1 1 calc R . .
Cl8 Cl 0.59184(12) 0.24789(10) 0.03522(9) 0.0578(5) Uani 1 1 d . . .
C60 C 0.5222(3) 0.2265(2) 0.2365(2) 0.0189(10) Uani 1 1 d . . .
C61 C 0.5345(3) 0.1663(2) 0.1968(2) 0.0201(10) Uani 1 1 d . . .
H61 H 0.5278 0.1214 0.2129 0.024 Uiso 1 1 calc R . .
C62 C 0.5555(3) 0.1730(3) 0.1367(3) 0.0257(11) Uani 1 1 d . . .
H62 H 0.5641 0.1329 0.1105 0.031 Uiso 1 1 calc R . .
C63 C 0.5649(3) 0.2391(3) 0.1123(3) 0.0296(12) Uani 1 1 d . . .
C64 C 0.5522(3) 0.2956(3) 0.1495(3) 0.0274(11) Uani 1 1 d . . .
H64 H 0.5579 0.3402 0.1331 0.033 Uiso 1 1 calc R . .
N17 N 1.0731(2) 0.2937(2) 0.1944(2) 0.0261(9) Uani 1 1 d . . .
H17N H 1.0886 0.2581 0.1788 0.031 Uiso 1 1 calc R . .
H17M H 1.0850 0.3348 0.1774 0.031 Uiso 1 1 calc R . .
N18 N 1.0148(2) 0.2218(2) 0.2684(2) 0.0213(9) Uani 1 1 d . . .
H18N H 1.0315 0.1876 0.2515 0.026 Uiso 1 1 calc R . .
Cl9 Cl 0.89076(8) 0.24076(8) 0.40700(7) 0.0343(3) Uani 1 1 d . . .
C65 C 1.0322(3) 0.2855(3) 0.2433(2) 0.0210(10) Uani 1 1 d . . .
C66 C 1.0050(3) 0.3401(2) 0.2713(2) 0.0197(10) Uani 1 1 d . . .
H66 H 1.0164 0.3858 0.2552 0.024 Uiso 1 1 calc R . .
C67 C 0.9629(3) 0.3266(2) 0.3210(2) 0.0200(10) Uani 1 1 d . . .
H67 H 0.9447 0.3631 0.3400 0.024 Uiso 1 1 calc R . .
C68 C 0.9458(3) 0.2591(3) 0.3446(2) 0.0212(10) Uani 1 1 d . . .
C69 C 0.9731(3) 0.2081(3) 0.3183(2) 0.0228(11) Uani 1 1 d . . .
H69 H 0.9630 0.1629 0.3347 0.027 Uiso 1 1 calc R . .
N19 N 0.8952(2) 0.0164(2) 0.04441(19) 0.0196(8) Uani 1 1 d . . .
H19N H 0.8872 -0.0258 0.0589 0.024 Uiso 1 1 calc R . .
H19M H 0.9182 0.0247 0.0095 0.024 Uiso 1 1 calc R . .
N20 N 0.8376(2) 0.05343(19) 0.12846(18) 0.0157(8) Uani 1 1 d . . .
H20N H 0.8344 0.0125 0.1433 0.019 Uiso 1 1 calc R . .
Cl10 Cl 0.77075(8) 0.21972(7) 0.17678(7) 0.0322(3) Uani 1 1 d . . .
C70 C 0.8726(3) 0.0679(2) 0.0753(2) 0.0165(9) Uani 1 1 d . . .
C71 C 0.8845(3) 0.1374(2) 0.0564(2) 0.0214(10) Uani 1 1 d . . .
H71 H 0.9136 0.1518 0.0219 0.026 Uiso 1 1 calc R . .
C72 C 0.8543(3) 0.1837(3) 0.0878(3) 0.0267(11) Uani 1 1 d . . .
H72 H 0.8608 0.2300 0.0743 0.032 Uiso 1 1 calc R . .
C73 C 0.8139(3) 0.1635(2) 0.1397(2) 0.0199(10) Uani 1 1 d . . .
C74 C 0.8072(3) 0.0988(2) 0.1600(2) 0.0197(10) Uani 1 1 d . . .
H74 H 0.7812 0.0853 0.1963 0.024 Uiso 1 1 calc R . .
N21 N 1.0323(2) 0.2837(2) 0.7044(2) 0.0229(9) Uani 1 1 d . . .
H21N H 1.0447 0.2461 0.6880 0.027 Uiso 1 1 calc R . .
H21M H 1.0395 0.3215 0.6836 0.027 Uiso 1 1 calc R . .
N22 N 0.9922(2) 0.2249(2) 0.79179(19) 0.0189(8) Uani 1 1 d . . .
H22N H 1.0029 0.1869 0.7732 0.023 Uiso 1 1 calc R . .
Cl11 Cl 0.92011(8) 0.28061(7) 0.95739(7) 0.0321(3) Uani 1 1 d . . .
C75 C 1.0029(3) 0.2833(2) 0.7605(2) 0.0181(10) Uani 1 1 d . . .
C76 C 0.9815(3) 0.3420(2) 0.7890(2) 0.0189(10) Uani 1 1 d . . .
H76 H 0.9858 0.3824 0.7668 0.023 Uiso 1 1 calc R . .
C77 C 0.9551(3) 0.3406(2) 0.8476(2) 0.0203(10) Uani 1 1 d . . .
H77 H 0.9416 0.3804 0.8671 0.024 Uiso 1 1 calc R . .
C78 C 0.9477(3) 0.2799(3) 0.8796(2) 0.0218(10) Uani 1 1 d . . .
C79 C 0.9659(3) 0.2223(2) 0.8504(2) 0.0208(10) Uani 1 1 d . . .
H79 H 0.9601 0.1806 0.8714 0.025 Uiso 1 1 calc R . .
N23 N 0.6359(2) -0.1005(2) 0.4975(2) 0.0259(9) Uani 1 1 d . . .
H23N H 0.6519 -0.1355 0.4813 0.031 Uiso 1 1 calc R . .
H23M H 0.6182 -0.1016 0.5355 0.031 Uiso 1 1 calc R . .
N24 N 0.6658(2) -0.0444(2) 0.4069(2) 0.0223(9) Uani 1 1 d . . .
H24N H 0.6805 -0.0805 0.3912 0.027 Uiso 1 1 calc R . .
Cl12 Cl 0.66069(9) 0.13977(8) 0.35365(9) 0.0458(4) Uani 1 1 d . . .
C80 C 0.6387(3) -0.0465(3) 0.4650(2) 0.0214(10) Uani 1 1 d . . .
C81 C 0.6134(3) 0.0111(3) 0.4883(3) 0.0309(12) Uani 1 1 d . . .
H81 H 0.5926 0.0110 0.5285 0.037 Uiso 1 1 calc R . .
C82 C 0.6187(3) 0.0661(3) 0.4537(3) 0.0332(13) Uani 1 1 d . . .
H82 H 0.6010 0.1041 0.4694 0.040 Uiso 1 1 calc R . .
C83 C 0.6497(3) 0.0672(3) 0.3955(3) 0.0305(12) Uani 1 1 d . . .
C84 C 0.6716(3) 0.0098(3) 0.3712(3) 0.0291(12) Uani 1 1 d . . .
H84 H 0.6905 0.0084 0.3301 0.035 Uiso 1 1 calc R . .
Cl13 Cl 0.39840(8) 0.02902(7) 0.32727(7) 0.0291(3) Uani 1 1 d . . .
O37 O 0.3116(2) 0.0148(2) 0.3007(2) 0.0474(11) Uani 1 1 d . . .
O38 O 0.3994(2) -0.0362(2) 0.35037(19) 0.0405(10) Uani 1 1 d . . .
O39 O 0.4416(2) 0.0418(2) 0.27360(18) 0.0364(9) Uani 1 1 d . . .
O40 O 0.4458(3) 0.0996(2) 0.3867(2) 0.0497(11) Uani 1 1 d . . .
Cl14 Cl 0.04327(7) 0.44241(6) 0.12274(6) 0.0210(2) Uani 1 1 d . . .
O41 O -0.03687(19) 0.37556(17) 0.11796(17) 0.0239(7) Uani 1 1 d . . .
O42 O 0.10698(19) 0.41520(18) 0.11494(17) 0.0258(8) Uani 1 1 d . . .
O43 O 0.0750(2) 0.4983(2) 0.19007(18) 0.0426(10) Uani 1 1 d . . .
O44 O 0.0307(2) 0.47882(19) 0.06801(18) 0.0313(8) Uani 1 1 d . . .
Cl15 Cl 0.58234(9) 0.96263(7) 0.15971(8) 0.0376(3) Uani 1 1 d . . .
O45 O 0.6019(5) 1.0324(4) 0.1422(4) 0.0386(19) Uani 0.578(6) 1 d P A 1
O46 O 0.5421(5) 0.8944(3) 0.1059(4) 0.045(2) Uani 0.578(6) 1 d P A 1
O47 O 0.6687(4) 0.9695(4) 0.2025(4) 0.041(2) Uani 0.578(6) 1 d P A 1
O48 O 0.5339(4) 0.9553(4) 0.2125(4) 0.044(2) Uani 0.578(6) 1 d P A 1
O45B O 0.5571(8) 0.9944(6) 0.0949(6) 0.054(3) Uani 0.422(6) 1 d P A 2
O46B O 0.6288(6) 0.9255(5) 0.1355(5) 0.037(3) Uani 0.422(6) 1 d P A 2
O47B O 0.6243(7) 1.0229(6) 0.2156(5) 0.071(4) Uani 0.422(6) 1 d PU A 2
O48B O 0.4961(6) 0.9025(6) 0.1569(6) 0.041(3) Uani 0.422(6) 1 d P A 2
Cl16 Cl 0.96808(7) 0.55040(6) 0.36593(6) 0.0230(3) Uani 1 1 d . . .
O49 O 0.9018(2) 0.56939(19) 0.33271(19) 0.0331(9) Uani 1 1 d . . .
O50 O 1.0239(2) 0.61323(18) 0.42981(18) 0.0336(9) Uani 1 1 d . . .
O51 O 1.0180(2) 0.5449(2) 0.31946(18) 0.0345(9) Uani 1 1 d . . .
O52 O 0.9270(2) 0.47761(17) 0.38325(17) 0.0265(8) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_3
O8 Cu1 O4 179.17(13) .
O8 Cu1 O5 93.60(12) .
O4 Cu1 O5 86.52(12) .
O8 Cu1 O1 86.13(12) .
O4 Cu1 O1 93.76(12) .
O5 Cu1 O1 179.71(11) .
O8 Cu1 O11 97.84(10) .
O4 Cu1 O11 82.98(10) .
O5 Cu1 O11 87.48(10) .
O1 Cu1 O11 92.63(10) .
O8 Cu1 O24 81.53(10) 1_444
O4 Cu1 O24 97.65(10) 1_444
O5 Cu1 O24 91.34(10) 1_444
O1 Cu1 O24 88.55(10) 1_444
O11 Cu1 O24 178.63(9) 1_444
C1 O1 Cu1 124.2(3) .
C3 O4 Cu1 125.6(3) .
C4 O5 Cu1 123.8(3) .
C6 O8 Cu1 124.6(3) .
O2 C1 O1 122.6(4) .
O2 C1 C2 118.4(4) .
O1 C1 C2 118.9(4) .
O2 C1 Cu1 156.9(3) .
O1 C1 Cu1 34.26(19) .
C2 C1 Cu1 84.7(3) .
C1 C2 C3 115.6(3) .
C1 C2 H2A 108.4 .
C3 C2 H2A 108.4 .
C1 C2 H2B 108.4 .
C3 C2 H2B 108.4 .
H2A C2 H2B 107.4 .
O3 C3 O4 123.4(4) .
O3 C3 C2 118.4(4) .
O4 C3 C2 118.1(4) .
O3 C3 Cu1 154.9(3) .
O4 C3 Cu1 33.22(18) .
C2 C3 Cu1 85.9(2) .
C4 C5 C6 114.9(3) .
C4 C5 H5A 108.6 .
C6 C5 H5A 108.6 .
C4 C5 H5B 108.6 .
C6 C5 H5B 108.6 .
H5A C5 H5B 107.5 .
O7 C6 O8 123.1(4) .
O7 C6 C5 118.4(4) .
O8 C6 C5 118.5(4) .
O7 C6 Cu1 155.6(3) .
O8 C6 Cu1 33.80(18) .
C5 C6 Cu1 85.5(2) .
O6 C4 O5 123.1(4) .
O6 C4 C5 118.2(4) .
O5 C4 C5 118.5(4) .
O6 C4 Cu1 157.6(3) .
O5 C4 Cu1 34.53(18) .
C5 C4 Cu1 84.0(2) .
O9 Cu2 O13 177.70(12) .
O9 Cu2 O12 91.71(12) .
O13 Cu2 O12 90.45(12) .
O9 Cu2 O16 87.07(12) .
O13 Cu2 O16 90.80(12) .
O12 Cu2 O16 177.32(12) .
O9 Cu2 O17 92.82(13) .
O13 Cu2 O17 88.10(12) .
O12 Cu2 O17 86.49(12) .
O16 Cu2 O17 91.18(12) .
O9 Cu2 O18 90.88(13) .
O13 Cu2 O18 88.55(12) .
O12 Cu2 O18 84.51(11) .
O16 Cu2 O18 97.89(12) .
O17 Cu2 O18 170.37(11) .
C7 O9 Cu2 128.6(3) .
C9 O11 Cu1 119.7(2) .
C9 O12 Cu2 126.1(3) .
C10 O13 Cu2 125.5(3) .
C12 O15 Cu4 118.8(2) .
C12 O16 Cu2 125.0(3) .
Cu2 O17 H17O 120(4) .
Cu2 O17 H17P 120(4) .
H17O O17 H17P 92(3) .
Cu2 O18 H18O 122(4) .
Cu2 O18 H18P 122(4) .
H18O O18 H18P 95(3) .
O10 C7 O9 122.7(4) .
O10 C7 C8 116.9(4) .
O9 C7 C8 120.4(4) .
O10 C7 Cu2 153.7(3) .
O9 C7 Cu2 31.32(19) .
C8 C7 Cu2 89.1(3) .
C9 C8 C7 121.0(4) .
C9 C8 H8A 107.1 .
C7 C8 H8A 107.1 .
C9 C8 H8B 107.1 .
C7 C8 H8B 107.1 .
H8A C8 H8B 106.8 .
O11 C9 O12 121.6(4) .
O11 C9 C8 116.5(4) .
O12 C9 C8 121.9(4) .
O11 C9 Cu2 154.4(3) .
O12 C9 Cu2 33.32(18) .
C8 C9 Cu2 88.6(2) .
O14 C10 O13 121.6(4) .
O14 C10 C11 118.9(4) .
O13 C10 C11 119.4(4) .
O14 C10 Cu2 154.8(3) .
O13 C10 Cu2 33.15(18) .
C11 C10 Cu2 86.3(2) .
C10 C11 C12 114.7(4) .
C10 C11 H11A 108.6 .
C12 C11 H11A 108.6 .
C10 C11 H11B 108.6 .
C12 C11 H11B 108.6 .
H11A C11 H11B 107.6 .
O15 C12 O16 122.6(4) .
O15 C12 C11 118.2(4) .
O16 C12 C11 119.1(4) .
O15 C12 Cu2 156.1(3) .
O16 C12 Cu2 34.08(18) .
C11 C12 Cu2 85.4(2) .
O26 Cu3 O22 174.93(12) .
O26 Cu3 O19 85.13(12) .
O22 Cu3 O19 90.65(12) .
O26 Cu3 O23 91.74(12) .
O22 Cu3 O23 92.69(12) .
O19 Cu3 O23 174.49(12) .
O26 Cu3 O27 90.10(12) .
O22 Cu3 O27 87.77(12) .
O19 Cu3 O27 98.99(11) .
O23 Cu3 O27 85.53(11) .
O26 Cu3 O28 94.05(12) .
O22 Cu3 O28 88.93(11) .
O19 Cu3 O28 92.34(11) .
O23 Cu3 O28 83.34(11) .
O27 Cu3 O28 168.23(10) .
C13 O19 Cu3 125.4(3) .
C13 O20 Cu4 117.6(2) .
C15 O22 Cu3 125.1(3) .
C16 O23 Cu3 126.2(3) .
C16 O24 Cu1 117.6(3) 1_666
C18 O26 Cu3 129.9(3) .
Cu3 O27 H27O 127(4) .
Cu3 O27 H27P 118(3) .
H27O O27 H27P 95(3) .
Cu3 O28 H28O 132(3) .
Cu3 O28 H28P 113(3) .
H28O O28 H28P 93(3) .
O20 C13 O19 122.6(4) .
O20 C13 C14 119.5(4) .
O19 C13 C14 117.8(3) .
O20 C13 Cu3 155.8(3) .
O19 C13 Cu3 33.52(18) .
C14 C13 Cu3 84.6(2) .
C13 C14 C15 115.7(4) .
C13 C14 H14A 108.4 .
C15 C14 H14A 108.4 .
C13 C14 H14B 108.4 .
C15 C14 H14B 108.4 .
H14A C14 H14B 107.4 .
O21 C15 O22 122.5(4) .
O21 C15 C14 119.3(4) .
O22 C15 C14 118.2(4) .
O21 C15 Cu3 155.4(3) .
O22 C15 Cu3 33.23(18) .
C14 C15 Cu3 85.1(2) .
O24 C16 O23 122.1(4) .
O24 C16 C17 115.9(4) .
O23 C16 C17 121.9(4) .
O24 C16 Cu3 154.9(3) .
O23 C16 Cu3 33.19(18) .
C17 C16 Cu3 88.8(2) .
C18 C17 C16 120.2(4) .
C18 C17 H17A 107.3 .
C16 C17 H17A 107.3 .
C18 C17 H17B 107.3 .
C16 C17 H17B 107.3 .
H17A C17 H17B 106.9 .
O25 C18 O26 122.1(4) .
O25 C18 C17 118.4(4) .
O26 C18 C17 119.4(4) .
O25 C18 Cu3 152.6(3) .
O26 C18 Cu3 30.43(18) .
C17 C18 Cu3 89.0(2) .
O29 Cu4 O33 177.45(12) .
O29 Cu4 O36 87.27(12) .
O33 Cu4 O36 93.02(12) .
O29 Cu4 O32 93.39(12) .
O33 Cu4 O32 86.36(12) .
O36 Cu4 O32 178.69(11) .
O29 Cu4 O20 85.26(11) .
O33 Cu4 O20 97.28(11) .
O36 Cu4 O20 89.87(11) .
O32 Cu4 O20 89.06(10) .
O29 Cu4 O15 92.20(10) .
O33 Cu4 O15 85.27(11) .
O36 Cu4 O15 90.03(10) .
O32 Cu4 O15 91.07(10) .
O20 Cu4 O15 177.46(9) .
C19 O29 Cu4 125.2(3) .
C21 O32 Cu4 124.4(3) .
C22 O33 Cu4 124.0(3) .
C24 O36 Cu4 124.2(3) .
O30 C19 O29 122.8(4) .
O30 C19 C20 118.3(4) .
O29 C19 C20 118.9(4) .
O30 C19 Cu4 155.4(3) .
O29 C19 Cu4 33.50(18) .
C20 C19 Cu4 86.0(2) .
C19 C20 C21 115.3(3) .
C19 C20 H23A 108.5 .
C21 C20 H23A 108.5 .
C19 C20 H23B 108.5 .
C21 C20 H23B 108.5 .
H23A C20 H23B 107.5 .
O31 C21 O32 123.2(4) .
O31 C21 C20 118.0(4) .
O32 C21 C20 118.7(4) .
O31 C21 Cu4 157.2(3) .
O32 C21 Cu4 34.29(18) .
C20 C21 Cu4 84.7(2) .
O34 C22 O33 122.4(4) .
O34 C22 C23 119.2(4) .
O33 C22 C23 118.4(4) .
O34 C22 Cu4 155.3(3) .
O33 C22 Cu4 34.24(17) .
C23 C22 Cu4 85.0(2) .
C22 C23 C24 114.1(3) .
C22 C23 H20A 108.7 .
C24 C23 H20A 108.7 .
C22 C23 H20B 108.7 .
C24 C23 H20B 108.7 .
H20A C23 H20B 107.6 .
O35 C24 O36 123.2(4) .
O35 C24 C23 119.3(4) .
O36 C24 C23 117.4(4) .
O35 C24 Cu4 157.4(3) .
O36 C24 Cu4 34.26(18) .
C23 C24 Cu4 83.3(2) .
C25 N1 H1N 120.0 .
C25 N1 H1M 120.0 .
H1N N1 H1M 120.0 .
C25 N2 C29 123.1(5) .
C25 N2 H2N 118.5 .
C29 N2 H2N 118.5 .
N1 C25 N2 118.8(4) .
N1 C25 C26 123.3(6) .
N2 C25 C26 118.0(6) .
C27 C26 C25 120.0(7) .
C27 C26 H26 120.0 .
C25 C26 H26 120.0 .
C26 C27 C28 120.5(6) .
C26 C27 H27 119.7 .
C28 C27 H27 119.7 .
C29 C28 C27 119.2(6) .
C29 C28 Cl1 119.1(6) .
C27 C28 Cl1 121.7(5) .
N2 C29 C28 119.2(6) .
N2 C29 H29 120.4 .
C28 C29 H29 120.4 .
C30 N3 H3N 120.0 .
C30 N3 H3M 120.0 .
H3N N3 H3M 120.0 .
C30 N4 C34 122.9(4) .
C30 N4 H4N 118.6 .
C34 N4 H4N 118.6 .
N3 C30 N4 119.3(4) .
N3 C30 C31 122.6(4) .
N4 C30 C31 118.1(4) .
C32 C31 C30 119.5(4) .
C32 C31 H31 120.3 .
C30 C31 H31 120.3 .
C31 C32 C33 120.1(4) .
C31 C32 H32 119.9 .
C33 C32 H32 119.9 .
C34 C33 C32 120.0(4) .
C34 C33 Cl2 120.2(4) .
C32 C33 Cl2 119.8(4) .
C33 C34 N4 119.4(4) .
C33 C34 H34 120.3 .
N4 C34 H34 120.3 .
C35 N5 H5N 120.0 .
C35 N5 H5M 120.0 .
H5N N5 H5M 120.0 .
C39 N6 C35 123.5(4) .
C39 N6 H6N 118.3 .
C35 N6 H6N 118.3 .
N5 C35 N6 119.4(4) .
N5 C35 C36 123.7(4) .
N6 C35 C36 116.9(4) .
C37 C36 C35 120.6(4) .
C37 C36 H36 119.7 .
C35 C36 H36 119.7 .
C36 C37 C38 119.8(4) .
C36 C37 H37 120.1 .
C38 C37 H37 120.1 .
C39 C38 C37 119.3(4) .
C39 C38 Cl3 120.0(4) .
C37 C38 Cl3 120.7(3) .
N6 C39 C38 119.9(4) .
N6 C39 H39 120.1 .
C38 C39 H39 120.1 .
C44 N7 H7N 120.0 .
C44 N7 H7M 120.0 .
H7N N7 H7M 120.0 .
C44 N8 C40 122.9(4) .
C44 N8 H8N 118.5 .
C40 N8 H8N 118.5 .
C41 C40 N8 119.1(4) .
C41 C40 H40 120.5 .
N8 C40 H40 120.5 .
C40 C41 C42 120.4(4) .
C40 C41 Cl4 120.1(4) .
C42 C41 Cl4 119.6(3) .
C43 C42 C41 120.2(4) .
C43 C42 H42 119.9 .
C41 C42 H42 119.9 .
C42 C43 C44 119.0(4) .
C42 C43 H43 120.5 .
C44 C43 H43 120.5 .
N7 C44 N8 119.2(4) .
N7 C44 C43 122.4(4) .
N8 C44 C43 118.4(4) .
C45 N9 H9N 120.0 .
C45 N9 H9M 120.0 .
H9N N9 H9M 120.0 .
C45 N10 C49 122.7(4) .
C45 N10 H10N 118.7 .
C49 N10 H10N 118.7 .
N10 C45 N9 119.0(4) .
N10 C45 C46 118.4(4) .
N9 C45 C46 122.7(4) .
C47 C46 C45 119.7(4) .
C47 C46 H46 120.1 .
C45 C46 H46 120.1 .
C46 C47 C48 119.7(4) .
C46 C47 H47 120.1 .
C48 C47 H47 120.1 .
C49 C48 C47 119.2(4) .
C49 C48 Cl5 119.5(4) .
C47 C48 Cl5 121.3(3) .
C48 C49 N10 120.3(4) .
C48 C49 H49 119.9 .
N10 C49 H49 119.9 .
C50 N11 H11N 120.0 .
C50 N11 H11M 120.0 .
H11N N11 H11M 120.0 .
C54 N12 C50 123.4(4) .
C54 N12 H12N 118.3 .
C50 N12 H12N 118.3 .
N11 C50 N12 119.6(4) .
N11 C50 C51 123.3(4) .
N12 C50 C51 117.0(4) .
C52 C51 C50 120.2(4) .
C52 C51 H51 119.9 .
C50 C51 H51 119.9 .
C51 C52 C53 120.0(4) .
C51 C52 H52 120.0 .
C53 C52 H52 120.0 .
C54 C53 C52 119.5(4) .
C54 C53 Cl6 119.6(4) .
C52 C53 Cl6 120.9(3) .
N12 C54 C53 119.7(4) .
N12 C54 H54 120.1 .
C53 C54 H54 120.1 .
C55 N13 H13N 120.0 .
C55 N13 H13M 120.0 .
H13N N13 H13M 120.0 .
C55 N14 C59 123.2(4) .
C55 N14 H14N 118.4 .
C59 N14 H14N 118.4 .
N13 C55 N14 118.8(4) .
N13 C55 C56 123.5(4) .
N14 C55 C56 117.7(4) .
C57 C56 C55 120.5(4) .
C57 C56 H56N 119.8 .
C55 C56 H56N 119.8 .
C56 C57 C58 119.4(4) .
C56 C57 H57 120.3 .
C58 C57 H57 120.3 .
C59 C58 C57 119.9(4) .
C59 C58 Cl7 119.8(3) .
C57 C58 Cl7 120.3(3) .
C58 C59 N14 119.4(4) .
C58 C59 H59 120.3 .
N14 C59 H59 120.3 .
C60 N15 H15N 120.0 .
C60 N15 H15M 120.0 .
H15N N15 H15M 120.0 .
C60 N16 C64 123.2(4) .
C60 N16 H16N 118.4 .
C64 N16 H16N 118.4 .
N15 C60 N16 120.0(4) .
N15 C60 C61 122.6(4) .
N16 C60 C61 117.4(4) .
C62 C61 C60 120.1(4) .
C62 C61 H61 120.0 .
C60 C61 H61 120.0 .
C61 C62 C63 120.1(4) .
C61 C62 H62 119.9 .
C63 C62 H62 119.9 .
C64 C63 C62 119.8(5) .
C64 C63 Cl8 120.0(4) .
C62 C63 Cl8 120.3(4) .
C63 C64 N16 119.5(5) .
C63 C64 H64 120.3 .
N16 C64 H64 120.3 .
C65 N17 H17N 120.0 .
C65 N17 H17M 120.0 .
H17N N17 H17M 120.0 .
C69 N18 C65 123.1(4) .
C69 N18 H18N 118.5 .
C65 N18 H18N 118.5 .
N17 C65 N18 118.7(4) .
N17 C65 C66 123.6(4) .
N18 C65 C66 117.7(4) .
C67 C66 C65 119.6(4) .
C67 C66 H66 120.2 .
C65 C66 H66 120.2 .
C66 C67 C68 120.3(4) .
C66 C67 H67 119.8 .
C68 C67 H67 119.8 .
C69 C68 C67 119.6(4) .
C69 C68 Cl9 119.8(4) .
C67 C68 Cl9 120.6(3) .
N18 C69 C68 119.8(4) .
N18 C69 H69 120.1 .
C68 C69 H69 120.1 .
C70 N19 H19N 120.0 .
C70 N19 H19M 120.0 .
H19N N19 H19M 120.0 .
C70 N20 C74 123.1(4) .
C70 N20 H20N 118.5 .
C74 N20 H20N 118.5 .
N19 C70 N20 118.5(4) .
N19 C70 C71 123.7(4) .
N20 C70 C71 117.8(4) .
C72 C71 C70 119.6(4) .
C72 C71 H71 120.2 .
C70 C71 H71 120.2 .
C71 C72 C73 120.1(4) .
C71 C72 H72 119.9 .
C73 C72 H72 119.9 .
C74 C73 C72 119.5(4) .
C74 C73 Cl10 120.2(4) .
C72 C73 Cl10 120.3(4) .
N20 C74 C73 119.6(4) .
N20 C74 H74 120.2 .
C73 C74 H74 120.2 .
C75 N21 H21N 120.0 .
C75 N21 H21M 120.0 .
H21N N21 H21M 120.0 .
C79 N22 C75 122.6(4) .
C79 N22 H22N 118.7 .
C75 N22 H22N 118.7 .
N21 C75 N22 119.3(4) .
N21 C75 C76 122.6(4) .
N22 C75 C76 118.1(4) .
C77 C76 C75 120.2(4) .
C77 C76 H76 119.9 .
C75 C76 H76 119.9 .
C76 C77 C78 119.6(4) .
C76 C77 H77 120.2 .
C78 C77 H77 120.2 .
C79 C78 C77 119.7(4) .
C79 C78 Cl11 120.3(4) .
C77 C78 Cl11 120.0(3) .
N22 C79 C78 119.7(4) .
N22 C79 H79 120.1 .
C78 C79 H79 120.1 .
C80 N23 H23N 120.0 .
C80 N23 H23M 120.0 .
H23N N23 H23M 120.0 .
C80 N24 C84 123.8(4) .
C80 N24 H24N 118.1 .
C84 N24 H24N 118.1 .
N23 C80 N24 120.4(4) .
N23 C80 C81 122.6(5) .
N24 C80 C81 117.1(5) .
C82 C81 C80 120.4(5) .
C82 C81 H81 119.8 .
C80 C81 H81 119.8 .
C81 C82 C83 120.3(5) .
C81 C82 H82 119.9 .
C83 C82 H82 119.9 .
C84 C83 C82 119.6(5) .
C84 C83 Cl12 120.1(4) .
C82 C83 Cl12 120.3(4) .
N24 C84 C83 118.8(5) .
N24 C84 H84 120.6 .
C83 C84 H84 120.6 .
O37 Cl13 O38 110.3(2) .
O37 Cl13 O39 109.6(2) .
O38 Cl13 O39 110.1(2) .
O37 Cl13 O40 110.0(2) .
O38 Cl13 O40 108.7(2) .
O39 Cl13 O40 108.1(2) .
O43 Cl14 O41 109.8(2) .
O43 Cl14 O44 109.9(2) .
O41 Cl14 O44 110.6(2) .
O43 Cl14 O42 109.0(2) .
O41 Cl14 O42 108.29(19) .
O44 Cl14 O42 109.22(19) .
O47B Cl15 O46 172.8(7) .
O47B Cl15 O45 68.9(6) .
O46 Cl15 O45 117.7(5) .
O47B Cl15 O46B 117.5(7) .
O46 Cl15 O46B 58.1(4) .
O45 Cl15 O46B 112.4(5) .
O47B Cl15 O48B 117.5(6) .
O46 Cl15 O48B 61.8(5) .
O45 Cl15 O48B 126.8(4) .
O46B Cl15 O48B 109.2(5) .
O47B Cl15 O48 68.1(5) .
O46 Cl15 O48 110.3(4) .
O45 Cl15 O48 110.9(4) .
O46B Cl15 O48 134.9(5) .
O48B Cl15 O48 49.4(4) .
O47B Cl15 O47 66.0(6) .
O46 Cl15 O47 108.0(4) .
O45 Cl15 O47 107.2(4) .
O46B Cl15 O47 53.8(4) .
O48B Cl15 O47 124.0(4) .
O48 Cl15 O47 101.3(4) .
O47B Cl15 O45B 107.5(7) .
O46 Cl15 O45B 79.5(5) .
O45 Cl15 O45B 39.7(4) .
O46B Cl15 O45B 102.1(5) .
O48B Cl15 O45B 100.4(6) .
O48 Cl15 O45B 119.3(5) .
O47 Cl15 O45B 133.6(5) .
O51 Cl16 O52 110.68(19) .
O51 Cl16 O50 109.9(2) .
O52 Cl16 O50 109.5(2) .
O51 Cl16 O49 109.6(2) .
O52 Cl16 O49 109.3(2) .
O50 Cl16 O49 107.8(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.918(3) .
Cu1 O4 1.918(3) .
Cu1 O5 1.964(3) .
Cu1 O1 1.967(3) .
Cu1 O11 2.633(3) .
Cu1 O24 2.717(3) 1_444
O1 C1 1.281(5) .
O2 C1 1.242(5) .
O3 C3 1.243(5) .
O4 C3 1.268(5) .
O5 C4 1.282(5) .
O6 C4 1.237(5) .
O7 C6 1.248(5) .
O8 C6 1.268(5) .
C1 C2 1.513(6) .
C2 C3 1.528(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C5 C4 1.524(5) .
C5 C6 1.526(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
Cu2 O9 1.924(3) .
Cu2 O13 1.936(3) .
Cu2 O12 1.979(3) .
Cu2 O16 1.983(3) .
Cu2 O17 2.397(3) .
Cu2 O18 2.454(3) .
O9 C7 1.272(5) .
O10 C7 1.237(5) .
O11 C9 1.264(5) .
O12 C9 1.268(5) .
O13 C10 1.286(5) .
O14 C10 1.243(5) .
O15 C12 1.257(5) .
O15 Cu4 2.615(3) .
O16 C12 1.266(5) .
O17 H17O 0.825(19) .
O17 H17P 0.820(19) .
O18 H18O 0.817(19) .
O18 H18P 0.795(19) .
C7 C8 1.512(6) .
C8 C9 1.501(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C10 C11 1.496(6) .
C11 C12 1.508(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
Cu3 O26 1.923(3) .
Cu3 O22 1.930(3) .
Cu3 O19 1.964(3) .
Cu3 O23 1.978(3) .
Cu3 O27 2.481(3) .
Cu3 O28 2.510(3) .
O19 C13 1.277(5) .
O20 C13 1.254(5) .
O20 Cu4 2.526(3) .
O21 C15 1.227(5) .
O22 C15 1.303(5) .
O23 C16 1.270(5) .
O24 C16 1.263(5) .
O24 Cu1 2.717(3) 1_666
O25 C18 1.228(5) .
O26 C18 1.277(5) .
O27 H27O 0.804(19) .
O27 H27P 0.803(19) .
O28 H28O 0.814(19) .
O28 H28P 0.821(19) .
C13 C14 1.509(6) .
C14 C15 1.516(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C16 C17 1.517(6) .
C17 C18 1.512(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
Cu4 O29 1.926(3) .
Cu4 O33 1.934(3) .
Cu4 O36 1.967(3) .
Cu4 O32 1.970(3) .
O29 C19 1.266(5) .
O30 C19 1.247(5) .
O31 C21 1.238(5) .
O32 C21 1.272(5) .
O33 C22 1.271(5) .
O34 C22 1.250(5) .
O35 C24 1.229(5) .
O36 C24 1.284(5) .
C19 C20 1.515(5) .
C20 C21 1.515(6) .
C20 H23A 0.9900 .
C20 H23B 0.9900 .
C22 C23 1.511(5) .
C23 C24 1.517(5) .
C23 H20A 0.9900 .
C23 H20B 0.9900 .
N1 C25 1.330(7) .
N1 H1N 0.8800 .
N1 H1M 0.8800 .
N2 C25 1.337(7) .
N2 C29 1.351(6) .
N2 H2N 0.8800 .
Cl1 C28 1.729(7) .
C25 C26 1.414(7) .
C26 C27 1.338(10) .
C26 H26 0.9500 .
C27 C28 1.389(10) .
C27 H27 0.9500 .
C28 C29 1.374(8) .
C29 H29 0.9500 .
N3 C30 1.327(5) .
N3 H3N 0.8800 .
N3 H3M 0.8800 .
N4 C30 1.349(5) .
N4 C34 1.367(5) .
N4 H4N 0.8800 .
Cl2 C33 1.734(4) .
C30 C31 1.414(6) .
C31 C32 1.359(6) .
C31 H31 0.9500 .
C32 C33 1.406(6) .
C32 H32 0.9500 .
C33 C34 1.346(6) .
C34 H34 0.9500 .
N5 C35 1.330(6) .
N5 H5N 0.8800 .
N5 H5M 0.8800 .
N6 C39 1.351(6) .
N6 C35 1.352(5) .
N6 H6N 0.8800 .
Cl3 C38 1.730(4) .
C35 C36 1.420(6) .
C36 C37 1.349(6) .
C36 H36 0.9500 .
C37 C38 1.409(6) .
C37 H37 0.9500 .
C38 C39 1.356(6) .
C39 H39 0.9500 .
N7 C44 1.325(6) .
N7 H7N 0.8800 .
N7 H7M 0.8800 .
N8 C44 1.350(5) .
N8 C40 1.356(6) .
N8 H8N 0.8800 .
Cl4 C41 1.737(5) .
C40 C41 1.349(6) .
C40 H40 0.9500 .
C41 C42 1.399(6) .
C42 C43 1.354(6) .
C42 H42 0.9500 .
C43 C44 1.417(6) .
C43 H43 0.9500 .
N9 C45 1.341(5) .
N9 H9N 0.8800 .
N9 H9M 0.8800 .
N10 C45 1.336(5) .
N10 C49 1.354(5) .
N10 H10N 0.8800 .
Cl5 C48 1.730(4) .
C45 C46 1.409(6) .
C46 C47 1.361(6) .
C46 H46 0.9500 .
C47 C48 1.404(6) .
C47 H47 0.9500 .
C48 C49 1.352(6) .
C49 H49 0.9500 .
N11 C50 1.328(6) .
N11 H11N 0.8800 .
N11 H11M 0.8800 .
N12 C54 1.345(5) .
N12 C50 1.356(6) .
N12 H12N 0.8800 .
Cl6 C53 1.731(5) .
C50 C51 1.417(6) .
C51 C52 1.344(6) .
C51 H51 0.9500 .
C52 C53 1.410(6) .
C52 H52 0.9500 .
C53 C54 1.349(6) .
C54 H54 0.9500 .
N13 C55 1.325(5) .
N13 H13N 0.8800 .
N13 H13M 0.8800 .
N14 C55 1.343(5) .
N14 C59 1.362(5) .
N14 H14N 0.8800 .
C55 C56 1.405(6) .
C56 C57 1.359(6) .
C56 H56N 0.9500 .
C57 C58 1.402(6) .
C57 H57 0.9500 .
C58 C59 1.351(6) .
C58 Cl7 1.730(4) .
C59 H59 0.9500 .
N15 C60 1.316(6) .
N15 H15N 0.8800 .
N15 H15M 0.8800 .
N16 C60 1.347(5) .
N16 C64 1.362(6) .
N16 H16N 0.8800 .
Cl8 C63 1.720(5) .
C60 C61 1.426(6) .
C61 C62 1.341(7) .
C61 H61 0.9500 .
C62 C63 1.408(6) .
C62 H62 0.9500 .
C63 C64 1.349(6) .
C64 H64 0.9500 .
N17 C65 1.319(6) .
N17 H17N 0.8800 .
N17 H17M 0.8800 .
N18 C69 1.350(6) .
N18 C65 1.352(6) .
N18 H18N 0.8800 .
Cl9 C68 1.723(5) .
C65 C66 1.419(6) .
C66 C67 1.353(6) .
C66 H66 0.9500 .
C67 C68 1.402(6) .
C67 H67 0.9500 .
C68 C69 1.352(6) .
C69 H69 0.9500 .
N19 C70 1.334(5) .
N19 H19N 0.8800 .
N19 H19M 0.8800 .
N20 C70 1.344(5) .
N20 C74 1.348(5) .
N20 H20N 0.8800 .
Cl10 C73 1.729(4) .
C70 C71 1.405(6) .
C71 C72 1.360(6) .
C71 H71 0.9500 .
C72 C73 1.391(7) .
C72 H72 0.9500 .
C73 C74 1.353(6) .
C74 H74 0.9500 .
N21 C75 1.329(6) .
N21 H21N 0.8800 .
N21 H21M 0.8800 .
N22 C79 1.349(6) .
N22 C75 1.351(5) .
N22 H22N 0.8800 .
Cl11 C78 1.725(5) .
C75 C76 1.416(6) .
C76 C77 1.348(6) .
C76 H76 0.9500 .
C77 C78 1.406(6) .
C77 H77 0.9500 .
C78 C79 1.365(6) .
C79 H79 0.9500 .
N23 C80 1.313(6) .
N23 H23N 0.8800 .
N23 H23M 0.8800 .
N24 C80 1.345(6) .
N24 C84 1.351(6) .
N24 H24N 0.8800 .
Cl12 C83 1.720(5) .
C80 C81 1.417(6) .
C81 C82 1.349(7) .
C81 H81 0.9500 .
C82 C83 1.384(7) .
C82 H82 0.9500 .
C83 C84 1.376(7) .
C84 H84 0.9500 .
Cl13 O37 1.414(4) .
Cl13 O38 1.427(3) .
Cl13 O39 1.433(3) .
Cl13 O40 1.457(4) .
Cl14 O43 1.429(3) .
Cl14 O41 1.434(3) .
Cl14 O44 1.435(3) .
Cl14 O42 1.456(3) .
Cl15 O47B 1.304(9) .
Cl15 O46 1.370(6) .
Cl15 O45 1.376(6) .
Cl15 O46B 1.406(8) .
Cl15 O48B 1.461(9) .
Cl15 O48 1.476(6) .
Cl15 O47 1.543(7) .
Cl15 O45B 1.598(10) .
Cl16 O51 1.424(3) .
Cl16 O52 1.429(3) .
Cl16 O50 1.449(3) .
Cl16 O49 1.451(3) .
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
O17 H17O O35 0.825(19) 2.07(2) 2.860(5) 161(5) 2_775
O17 H17P O34 0.820(19) 1.98(2) 2.789(4) 168(5) .
O18 H18O O2 0.817(19) 2.07(2) 2.879(4) 169(5) 2_665
O18 H18P O3 0.795(19) 2.11(2) 2.891(4) 167(5) .
O27 H27O O6 0.804(19) 2.11(2) 2.900(4) 170(5) 2_775
O27 H27P O7 0.803(19) 2.10(2) 2.873(4) 163(5) 1_666
O28 H28O O31 0.814(19) 2.10(2) 2.892(4) 164(4) 2_776
O28 H28P O30 0.821(19) 1.94(2) 2.741(4) 165(5) .
N1 H1N O9 0.88 2.00 2.856(5) 162.7 2_675
N1 H1M O46B 0.88 2.08 2.898(10) 155.1 2_675
N1 H1M O46 0.88 2.22 3.085(8) 165.6 2_675
N1 H1M O45B 0.88 2.57 3.274(12) 138.0 2_675
N1 H1M Cl15 0.88 2.91 3.774(5) 166.1 2_675
N2 H2N O10 0.88 1.82 2.667(5) 160.7 2_675
N2 H2N O9 0.88 2.64 3.348(5) 138.1 2_675
N3 H3N O19 0.88 2.08 2.878(5) 151.2 1_455
N3 H3M O30 0.88 2.03 2.862(5) 157.6 2_676
N4 H4N O20 0.88 1.89 2.754(4) 168.5 1_455
N5 H5N O28 0.88 2.11 2.946(5) 159.4 1_445
N5 H5M O50 0.88 2.26 3.084(5) 156.0 2_666
N5 H5M O49 0.88 2.65 3.398(5) 143.1 2_666
N5 H5M Cl16 0.88 2.87 3.698(4) 156.4 2_666
N6 H6N O22 0.88 1.80 2.675(4) 170.1 1_445
N6 H6N O21 0.88 2.60 3.150(4) 121.2 1_445
N7 H7N O2 0.88 1.92 2.791(5) 170.9 2_665
N7 H7M O48B 0.88 1.99 2.849(9) 163.9 .
N7 H7M O46 0.88 2.37 3.209(8) 158.4 .
N7 H7M O48 0.88 2.58 3.319(8) 141.9 .
N7 H7M Cl15 0.88 2.83 3.654(4) 157.2 .
N8 H8N O1 0.88 2.11 2.990(4) 179.4 2_665
N9 H9N O12 0.88 2.19 2.992(5) 151.0 2_665
N9 H9N O3 0.88 3.12 3.573(5) 114.3 2_665
N10 H10N O11 0.88 1.76 2.609(5) 162.2 2_665
N10 H10N O12 0.88 2.64 3.351(4) 138.3 2_665
N11 H11N O13 0.88 2.10 2.922(5) 154.3 .
N11 H11M O42 0.88 2.11 2.987(5) 173.2 2_665
N12 H12N O14 0.88 1.80 2.634(4) 158.4 .
N12 H12N O13 0.88 2.48 3.209(5) 140.8 .
N13 H13N O23 0.88 2.18 2.980(4) 151.7 2_776
N13 H13M O7 0.88 2.02 2.866(5) 161.8 1_556
N14 H14N O24 0.88 1.80 2.641(4) 159.2 2_776
N15 H15N O6 0.88 1.96 2.827(4) 167.0 2_665
N15 H15M O40 0.88 2.39 3.195(5) 152.9 .
N15 H15M O39 0.88 2.42 3.151(5) 140.3 .
N15 H15M Cl13 0.88 2.86 3.663(4) 153.1 .
N16 H16N O5 0.88 2.11 2.987(4) 178.6 2_665
N17 H17N O35 0.88 1.98 2.838(5) 164.6 1_545
N17 H17M O42 0.88 2.12 2.985(5) 167.2 1_655
N17 H17M Cl14 0.88 2.81 3.619(4) 153.7 1_655
N18 H18N O36 0.88 2.00 2.853(4) 162.9 1_545
N18 H18N O35 0.88 2.65 3.356(5) 137.5 1_545
N19 H19N O16 0.88 2.21 2.975(5) 144.4 1_545
N19 H19M O34 0.88 2.08 2.912(5) 157.9 2_765
N20 H20N O15 0.88 1.76 2.635(5) 171.4 1_545
N20 H20N O16 0.88 2.64 3.296(4) 131.8 1_545
N21 H21N O31 0.88 1.91 2.789(5) 172.3 2_766
N21 H21M O49 0.88 2.05 2.880(5) 158.0 2_766
N21 H21M Cl16 0.88 2.87 3.732(4) 165.2 2_766
N22 H22N O32 0.88 2.10 2.972(4) 171.2 2_766
N23 H23N O26 0.88 1.97 2.824(5) 162.7 2_766
N23 H23M O40 0.88 2.10 2.968(5) 167.2 2_656
N24 H24N O25 0.88 1.89 2.736(5) 161.8 2_766
N24 H24N O26 0.88 2.64 3.333(5) 136.6 2_766
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
O8 Cu1 O1 C1 -154.9(3) .
O4 Cu1 O1 C1 24.3(3) .
O5 Cu1 O1 C1 -140(24) .
O11 Cu1 O1 C1 107.4(3) .
O24 Cu1 O1 C1 -73.3(3) 1_444
O8 Cu1 O4 C3 64(9) .
O5 Cu1 O4 C3 161.9(3) .
O1 Cu1 O4 C3 -18.0(3) .
O11 Cu1 O4 C3 -110.2(3) .
O24 Cu1 O4 C3 71.0(3) 1_444
O8 Cu1 O5 C4 -28.2(3) .
O4 Cu1 O5 C4 152.6(3) .
O1 Cu1 O5 C4 -43(24) .
O11 Cu1 O5 C4 69.5(3) .
O24 Cu1 O5 C4 -109.8(3) 1_444
O4 Cu1 O8 C6 119(9) .
O5 Cu1 O8 C6 21.7(3) .
O1 Cu1 O8 C6 -158.4(3) .
O11 Cu1 O8 C6 -66.2(3) .
O24 Cu1 O8 C6 112.5(3) 1_444
Cu1 O1 C1 O2 -178.9(3) .
Cu1 O1 C1 C2 4.1(5) .
O8 Cu1 C1 O2 28.5(7) .
O4 Cu1 C1 O2 -152.3(7) .
O5 Cu1 C1 O2 -178.1(6) .
O1 Cu1 C1 O2 2.4(6) .
O11 Cu1 C1 O2 -72.3(7) .
O24 Cu1 C1 O2 107.5(7) 1_444
O8 Cu1 C1 O1 26.1(3) .
O4 Cu1 C1 O1 -154.7(3) .
O5 Cu1 C1 O1 179.5(3) .
O11 Cu1 C1 O1 -74.6(3) .
O24 Cu1 C1 O1 105.1(3) 1_444
O8 Cu1 C1 C2 -150.3(2) .
O4 Cu1 C1 C2 28.9(2) .
O5 Cu1 C1 C2 3.1(4) .
O1 Cu1 C1 C2 -176.4(4) .
O11 Cu1 C1 C2 109.0(2) .
O24 Cu1 C1 C2 -71.3(2) 1_444
O2 C1 C2 C3 136.4(4) .
O1 C1 C2 C3 -46.4(5) .
Cu1 C1 C2 C3 -44.1(3) .
Cu1 O4 C3 O3 166.4(3) .
Cu1 O4 C3 C2 -15.6(5) .
C1 C2 C3 O3 -128.6(4) .
C1 C2 C3 O4 53.3(5) .
C1 C2 C3 Cu1 44.8(3) .
O8 Cu1 C3 O3 154.5(6) .
O4 Cu1 C3 O3 -27.6(6) .
O5 Cu1 C3 O3 -46.4(7) .
O1 Cu1 C3 O3 133.7(7) .
O11 Cu1 C3 O3 41.1(7) .
O24 Cu1 C3 O3 -138.0(7) 1_444
O8 Cu1 C3 O4 -178.0(3) .
O5 Cu1 C3 O4 -18.9(4) .
O1 Cu1 C3 O4 161.2(4) .
O11 Cu1 C3 O4 68.7(3) .
O24 Cu1 C3 O4 -110.4(3) 1_444
O8 Cu1 C3 C2 -11.7(5) .
O4 Cu1 C3 C2 166.3(5) .
O5 Cu1 C3 C2 147.4(2) .
O1 Cu1 C3 C2 -32.5(2) .
O11 Cu1 C3 C2 -125.1(2) .
O24 Cu1 C3 C2 55.9(2) 1_444
Cu1 O8 C6 O7 -169.0(3) .
Cu1 O8 C6 C5 13.8(5) .
C4 C5 C6 O7 128.6(4) .
C4 C5 C6 O8 -54.0(5) .
C4 C5 C6 Cu1 -46.4(3) .
O8 Cu1 C6 O7 22.9(6) .
O4 Cu1 C6 O7 -155.1(6) .
O5 Cu1 C6 O7 -134.5(7) .
O1 Cu1 C6 O7 45.4(7) .
O11 Cu1 C6 O7 137.8(7) .
O24 Cu1 C6 O7 -43.1(7) 1_444
O4 Cu1 C6 O8 -178.0(3) .
O5 Cu1 C6 O8 -157.4(3) .
O1 Cu1 C6 O8 22.5(3) .
O11 Cu1 C6 O8 114.9(3) .
O24 Cu1 C6 O8 -66.0(3) 1_444
O8 Cu1 C6 C5 -167.9(5) .
O4 Cu1 C6 C5 14.1(5) .
O5 Cu1 C6 C5 34.7(2) .
O1 Cu1 C6 C5 -145.4(2) .
O11 Cu1 C6 C5 -53.0(2) .
O24 Cu1 C6 C5 126.1(2) 1_444
Cu1 O5 C4 O6 -177.5(3) .
Cu1 O5 C4 C5 -1.8(5) .
C6 C5 C4 O6 -137.5(4) .
C6 C5 C4 O5 46.6(5) .
C6 C5 C4 Cu1 45.6(3) .
O8 Cu1 C4 O6 156.3(8) .
O4 Cu1 C4 O6 -22.9(8) .
O5 Cu1 C4 O6 5.6(6) .
O1 Cu1 C4 O6 -174.9(6) .
O11 Cu1 C4 O6 -102.7(7) .
O24 Cu1 C4 O6 77.5(7) 1_444
O8 Cu1 C4 O5 150.7(3) .
O4 Cu1 C4 O5 -28.5(3) .
O1 Cu1 C4 O5 179.5(3) .
O11 Cu1 C4 O5 -108.3(3) .
O24 Cu1 C4 O5 72.0(3) 1_444
O8 Cu1 C4 C5 -30.9(2) .
O4 Cu1 C4 C5 149.9(2) .
O5 Cu1 C4 C5 178.5(4) .
O1 Cu1 C4 C5 -2.1(4) .
O11 Cu1 C4 C5 70.2(2) .
O24 Cu1 C4 C5 -109.6(2) 1_444
O13 Cu2 O9 C7 176(48) .
O12 Cu2 O9 C7 -24.1(4) .
O16 Cu2 O9 C7 153.5(4) .
O17 Cu2 O9 C7 62.5(4) .
O18 Cu2 O9 C7 -108.6(4) .
O8 Cu1 O11 C9 153.1(3) .
O4 Cu1 O11 C9 -27.0(3) .
O5 Cu1 O11 C9 59.8(3) .
O1 Cu1 O11 C9 -120.4(3) .
O24 Cu1 O11 C9 90(3) 1_444
O9 Cu2 O12 C9 24.0(3) .
O13 Cu2 O12 C9 -156.8(3) .
O16 Cu2 O12 C9 -39(3) .
O17 Cu2 O12 C9 -68.7(3) .
O18 Cu2 O12 C9 114.7(3) .
O9 Cu2 O13 C10 6(3) .
O12 Cu2 O13 C10 -154.4(3) .
O16 Cu2 O13 C10 27.9(3) .
O17 Cu2 O13 C10 119.1(3) .
O18 Cu2 O13 C10 -69.9(3) .
O9 Cu2 O16 C12 154.5(3) .
O13 Cu2 O16 C12 -24.7(3) .
O12 Cu2 O16 C12 -142(3) .
O17 Cu2 O16 C12 -112.8(3) .
O18 Cu2 O16 C12 64.0(3) .
Cu2 O9 C7 O10 -174.0(3) .
Cu2 O9 C7 C8 4.1(6) .
O9 Cu2 C7 O10 11.4(6) .
O13 Cu2 C7 O10 -168.0(6) .
O12 Cu2 C7 O10 166.2(7) .
O16 Cu2 C7 O10 -16.0(7) .
O17 Cu2 C7 O10 -105.5(7) .
O18 Cu2 C7 O10 84.1(7) .
O13 Cu2 C7 O9 -179.5(4) .
O12 Cu2 C7 O9 154.8(4) .
O16 Cu2 C7 O9 -27.5(4) .
O17 Cu2 C7 O9 -117.0(4) .
O18 Cu2 C7 O9 72.7(4) .
O9 Cu2 C7 C8 -176.5(5) .
O13 Cu2 C7 C8 4.1(5) .
O12 Cu2 C7 C8 -21.7(2) .
O16 Cu2 C7 C8 156.1(2) .
O17 Cu2 C7 C8 66.6(2) .
O18 Cu2 C7 C8 -103.7(2) .
O10 C7 C8 C9 -155.9(4) .
O9 C7 C8 C9 25.9(6) .
Cu2 C7 C8 C9 28.0(4) .
Cu1 O11 C9 O12 97.4(4) .
Cu1 O11 C9 C8 -85.4(4) .
Cu1 O11 C9 Cu2 106.5(6) .
Cu2 O12 C9 O11 172.8(3) .
Cu2 O12 C9 C8 -4.2(5) .
C7 C8 C9 O11 157.3(4) .
C7 C8 C9 O12 -25.5(6) .
C7 C8 C9 Cu2 -27.8(4) .
O9 Cu2 C9 O11 -169.1(7) .
O13 Cu2 C9 O11 10.4(7) .
O12 Cu2 C9 O11 -14.3(5) .
O16 Cu2 C9 O11 161.3(6) .
O17 Cu2 C9 O11 94.5(7) .
O18 Cu2 C9 O11 -79.2(7) .
O9 Cu2 C9 O12 -154.8(3) .
O13 Cu2 C9 O12 24.7(3) .
O16 Cu2 C9 O12 175.6(3) .
O17 Cu2 C9 O12 108.9(3) .
O18 Cu2 C9 O12 -64.9(3) .
O9 Cu2 C9 C8 21.6(2) .
O13 Cu2 C9 C8 -158.9(2) .
O12 Cu2 C9 C8 176.4(5) .
O16 Cu2 C9 C8 -8.0(4) .
O17 Cu2 C9 C8 -74.7(2) .
O18 Cu2 C9 C8 111.5(2) .
Cu2 O13 C10 O14 -177.6(3) .
Cu2 O13 C10 C11 2.9(5) .
O9 Cu2 C10 O14 -174.7(6) .
O13 Cu2 C10 O14 4.7(6) .
O12 Cu2 C10 O14 31.9(7) .
O16 Cu2 C10 O14 -145.8(7) .
O17 Cu2 C10 O14 -57.3(7) .
O18 Cu2 C10 O14 113.0(7) .
O9 Cu2 C10 O13 -179.4(3) .
O12 Cu2 C10 O13 27.2(3) .
O16 Cu2 C10 O13 -150.5(3) .
O17 Cu2 C10 O13 -62.0(3) .
O18 Cu2 C10 O13 108.3(3) .
O9 Cu2 C10 C11 3.1(4) .
O13 Cu2 C10 C11 -177.5(5) .
O12 Cu2 C10 C11 -150.3(2) .
O16 Cu2 C10 C11 32.0(2) .
O17 Cu2 C10 C11 120.5(2) .
O18 Cu2 C10 C11 -69.2(2) .
O14 C10 C11 C12 133.1(4) .
O13 C10 C11 C12 -47.4(5) .
Cu2 C10 C11 C12 -45.8(3) .
Cu4 O15 C12 O16 -96.5(4) .
Cu4 O15 C12 C11 85.0(4) .
Cu4 O15 C12 Cu2 -86.1(7) .
Cu2 O16 C12 O15 172.5(3) .
Cu2 O16 C12 C11 -9.0(5) .
C10 C11 C12 O15 -130.9(4) .
C10 C11 C12 O16 50.5(5) .
C10 C11 C12 Cu2 45.5(3) .
O9 Cu2 C12 O15 -42.4(7) .
O13 Cu2 C12 O15 138.2(7) .
O12 Cu2 C12 O15 159.2(6) .
O16 Cu2 C12 O15 -15.8(6) .
O17 Cu2 C12 O15 53.2(7) .
O18 Cu2 C12 O15 -132.8(7) .
O9 Cu2 C12 O16 -26.6(3) .
O13 Cu2 C12 O16 153.9(4) .
O12 Cu2 C12 O16 174.9(3) .
O17 Cu2 C12 O16 69.0(3) .
O18 Cu2 C12 O16 -117.1(3) .
O9 Cu2 C12 C11 145.5(2) .
O13 Cu2 C12 C11 -33.9(2) .
O12 Cu2 C12 C11 -12.9(5) .
O16 Cu2 C12 C11 172.1(5) .
O17 Cu2 C12 C11 -118.9(2) .
O18 Cu2 C12 C11 55.1(2) .
O26 Cu3 O19 C13 -149.8(3) .
O22 Cu3 O19 C13 27.4(3) .
O23 Cu3 O19 C13 154.7(11) .
O27 Cu3 O19 C13 -60.5(3) .
O28 Cu3 O19 C13 116.3(3) .
O26 Cu3 O22 C15 -0.5(16) .
O19 Cu3 O22 C15 -34.1(3) .
O23 Cu3 O22 C15 150.3(3) .
O27 Cu3 O22 C15 64.8(3) .
O28 Cu3 O22 C15 -126.5(3) .
O26 Cu3 O23 C16 -22.6(3) .
O22 Cu3 O23 C16 159.9(3) .
O19 Cu3 O23 C16 32.7(14) .
O27 Cu3 O23 C16 -112.5(3) .
O28 Cu3 O23 C16 71.3(3) .
O22 Cu3 O26 C18 170.2(13) .
O19 Cu3 O26 C18 -156.0(4) .
O23 Cu3 O26 C18 19.5(4) .
O27 Cu3 O26 C18 105.0(4) .
O28 Cu3 O26 C18 -64.0(4) .
Cu4 O20 C13 O19 93.9(4) .
Cu4 O20 C13 C14 -88.6(4) .
Cu4 O20 C13 Cu3 85.9(7) .
Cu3 O19 C13 O20 -174.1(3) .
Cu3 O19 C13 C14 8.5(5) .
O26 Cu3 C13 O20 43.3(7) .
O22 Cu3 C13 O20 -138.8(7) .
O19 Cu3 C13 O20 12.3(6) .
O23 Cu3 C13 O20 -159.3(6) .
O27 Cu3 C13 O20 133.0(7) .
O28 Cu3 C13 O20 -53.7(7) .
O26 Cu3 C13 O19 31.0(3) .
O22 Cu3 C13 O19 -151.1(3) .
O23 Cu3 C13 O19 -171.5(4) .
O27 Cu3 C13 O19 120.7(3) .
O28 Cu3 C13 O19 -66.0(3) .
O26 Cu3 C13 C14 -141.5(2) .
O22 Cu3 C13 C14 36.4(2) .
O19 Cu3 C13 C14 -172.5(5) .
O23 Cu3 C13 C14 16.0(5) .
O27 Cu3 C13 C14 -51.8(2) .
O28 Cu3 C13 C14 121.5(2) .
O20 C13 C14 C15 131.7(4) .
O19 C13 C14 C15 -50.7(5) .
Cu3 C13 C14 C15 -46.1(3) .
Cu3 O22 C15 O21 -174.1(3) .
Cu3 O22 C15 C14 4.6(5) .
C13 C14 C15 O21 -137.5(4) .
C13 C14 C15 O22 43.8(5) .
C13 C14 C15 Cu3 46.3(3) .
O26 Cu3 C15 O21 -168.0(6) .
O22 Cu3 C15 O21 12.1(6) .
O19 Cu3 C15 O21 156.1(7) .
O23 Cu3 C15 O21 -20.1(7) .
O27 Cu3 C15 O21 -100.7(7) .
O28 Cu3 C15 O21 67.3(7) .
O26 Cu3 C15 O22 179.9(3) .
O19 Cu3 C15 O22 144.0(3) .
O23 Cu3 C15 O22 -32.2(3) .
O27 Cu3 C15 O22 -112.8(3) .
O28 Cu3 C15 O22 55.2(3) .
O26 Cu3 C15 C14 4.0(4) .
O22 Cu3 C15 C14 -175.9(4) .
O19 Cu3 C15 C14 -31.9(2) .
O23 Cu3 C15 C14 151.9(2) .
O27 Cu3 C15 C14 71.2(2) .
O28 Cu3 C15 C14 -120.8(2) .
Cu1 O24 C16 O23 -98.8(4) 1_666
Cu1 O24 C16 C17 83.8(4) 1_666
Cu1 O24 C16 Cu3 -106.9(6) 1_666
Cu3 O23 C16 O24 -173.7(3) .
Cu3 O23 C16 C17 3.5(6) .
O26 Cu3 C16 O24 168.9(7) .
O22 Cu3 C16 O24 -9.1(7) .
O19 Cu3 C16 O24 -160.4(6) .
O23 Cu3 C16 O24 12.6(6) .
O27 Cu3 C16 O24 79.9(7) .
O28 Cu3 C16 O24 -92.7(7) .
O26 Cu3 C16 O23 156.3(4) .
O22 Cu3 C16 O23 -21.7(4) .
O19 Cu3 C16 O23 -173.1(3) .
O27 Cu3 C16 O23 67.3(3) .
O28 Cu3 C16 O23 -105.3(3) .
O26 Cu3 C16 C17 -20.7(2) .
O22 Cu3 C16 C17 161.3(2) .
O19 Cu3 C16 C17 9.9(4) .
O23 Cu3 C16 C17 -177.0(5) .
O27 Cu3 C16 C17 -109.7(2) .
O28 Cu3 C16 C17 77.7(2) .
O24 C16 C17 C18 -154.9(4) .
O23 C16 C17 C18 27.6(6) .
Cu3 C16 C17 C18 29.6(4) .
Cu3 O26 C18 O25 180.0(3) .
Cu3 O26 C18 C17 2.9(6) .
C16 C17 C18 O25 151.7(4) .
C16 C17 C18 O26 -31.0(6) .
C16 C17 C18 Cu3 -29.6(4) .
O26 Cu3 C18 O25 0.0(5) .
O22 Cu3 C18 O25 -176.6(5) .
O19 Cu3 C18 O25 24.6(7) .
O23 Cu3 C18 O25 -159.7(7) .
O27 Cu3 C18 O25 -75.9(7) .
O28 Cu3 C18 O25 115.9(7) .
O22 Cu3 C18 O26 -176.6(4) .
O19 Cu3 C18 O26 24.6(4) .
O23 Cu3 C18 O26 -159.6(4) .
O27 Cu3 C18 O26 -75.9(4) .
O28 Cu3 C18 O26 115.9(4) .
O26 Cu3 C18 C17 -177.5(5) .
O22 Cu3 C18 C17 5.9(6) .
O19 Cu3 C18 C17 -152.9(2) .
O23 Cu3 C18 C17 22.9(2) .
O27 Cu3 C18 C17 106.6(2) .
O28 Cu3 C18 C17 -61.6(2) .
C13 O20 Cu4 O29 -33.2(3) .
C13 O20 Cu4 O33 147.1(3) .
C13 O20 Cu4 O36 54.1(3) .
C13 O20 Cu4 O32 -126.7(3) .
C13 O20 Cu4 O15 -34(2) .
C12 O15 Cu4 O29 -150.8(3) .
C12 O15 Cu4 O33 28.9(3) .
C12 O15 Cu4 O36 121.9(3) .
C12 O15 Cu4 O32 -57.4(3) .
C12 O15 Cu4 O20 -150(2) .
O33 Cu4 O29 C19 64(3) .
O36 Cu4 O29 C19 160.8(3) .
O32 Cu4 O29 C19 -20.3(3) .
O20 Cu4 O29 C19 -109.1(3) .
O15 Cu4 O29 C19 70.9(3) .
O29 Cu4 O32 C21 22.4(3) .
O33 Cu4 O32 C21 -155.0(3) .
O36 Cu4 O32 C21 143(5) .
O20 Cu4 O32 C21 107.6(3) .
O15 Cu4 O32 C21 -69.8(3) .
O29 Cu4 O33 C22 118(3) .
O36 Cu4 O33 C22 21.6(3) .
O32 Cu4 O33 C22 -157.3(3) .
O20 Cu4 O33 C22 -68.7(3) .
O15 Cu4 O33 C22 111.4(3) .
O29 Cu4 O36 C24 156.5(3) .
O33 Cu4 O36 C24 -26.1(3) .
O32 Cu4 O36 C24 36(5) .
O20 Cu4 O36 C24 71.2(3) .
O15 Cu4 O36 C24 -111.3(3) .
Cu4 O29 C19 O30 170.4(3) .
Cu4 O29 C19 C20 -12.0(5) .
O29 Cu4 C19 O30 -19.6(6) .
O33 Cu4 C19 O30 166.4(6) .
O36 Cu4 C19 O30 -39.7(7) .
O32 Cu4 C19 O30 139.2(7) .
O20 Cu4 C19 O30 50.9(7) .
O15 Cu4 C19 O30 -128.3(7) .
O33 Cu4 C19 O29 -174.0(3) .
O36 Cu4 C19 O29 -20.1(3) .
O32 Cu4 C19 O29 158.8(3) .
O20 Cu4 C19 O29 70.5(3) .
O15 Cu4 C19 O29 -108.7(3) .
O29 Cu4 C19 C20 169.5(5) .
O33 Cu4 C19 C20 -4.5(4) .
O36 Cu4 C19 C20 149.4(2) .
O32 Cu4 C19 C20 -31.7(2) .
O20 Cu4 C19 C20 -120.0(2) .
O15 Cu4 C19 C20 60.8(2) .
O30 C19 C20 C21 -130.4(4) .
O29 C19 C20 C21 51.9(5) .
Cu4 C19 C20 C21 45.3(3) .
Cu4 O32 C21 O31 -174.5(3) .
Cu4 O32 C21 C20 8.1(5) .
C19 C20 C21 O31 133.1(4) .
C19 C20 C21 O32 -49.3(5) .
C19 C20 C21 Cu4 -44.7(3) .
O29 Cu4 C21 O31 -144.6(8) .
O33 Cu4 C21 O31 38.0(8) .
O36 Cu4 C21 O31 -165.7(6) .
O32 Cu4 C21 O31 12.0(6) .
O20 Cu4 C21 O31 -61.1(8) .
O15 Cu4 C21 O31 121.3(8) .
O29 Cu4 C21 O32 -156.6(3) .
O33 Cu4 C21 O32 25.9(3) .
O36 Cu4 C21 O32 -177.7(3) .
O20 Cu4 C21 O32 -73.2(3) .
O15 Cu4 C21 O32 109.2(3) .
O29 Cu4 C21 C20 30.5(2) .
O33 Cu4 C21 C20 -146.9(2) .
O36 Cu4 C21 C20 9.4(5) .
O32 Cu4 C21 C20 -172.9(4) .
O20 Cu4 C21 C20 113.9(2) .
O15 Cu4 C21 C20 -63.6(2) .
Cu4 O33 C22 O34 -168.7(3) .
Cu4 O33 C22 C23 14.4(5) .
O29 Cu4 C22 O34 -150.2(6) .
O33 Cu4 C22 O34 23.4(6) .
O36 Cu4 C22 O34 -134.0(7) .
O32 Cu4 C22 O34 47.1(7) .
O20 Cu4 C22 O34 135.8(7) .
O15 Cu4 C22 O34 -45.0(7) .
O29 Cu4 C22 O33 -173.6(3) .
O36 Cu4 C22 O33 -157.4(3) .
O32 Cu4 C22 O33 23.7(3) .
O20 Cu4 C22 O33 112.5(3) .
O15 Cu4 C22 O33 -68.4(3) .
O29 Cu4 C22 C23 19.1(5) .
O33 Cu4 C22 C23 -167.3(5) .
O36 Cu4 C22 C23 35.3(2) .
O32 Cu4 C22 C23 -143.6(2) .
O20 Cu4 C22 C23 -54.8(2) .
O15 Cu4 C22 C23 124.3(2) .
O34 C22 C23 C24 125.9(4) .
O33 C22 C23 C24 -57.1(5) .
Cu4 C22 C23 C24 -49.1(3) .
Cu4 O36 C24 O35 176.2(3) .
Cu4 O36 C24 C23 -6.0(5) .
C22 C23 C24 O35 -130.5(4) .
C22 C23 C24 O36 51.7(5) .
C22 C23 C24 Cu4 48.3(3) .
O29 Cu4 C24 O35 -32.9(8) .
O33 Cu4 C24 O35 144.6(8) .
O36 Cu4 C24 O35 -8.2(6) .
O32 Cu4 C24 O35 173.8(6) .
O20 Cu4 C24 O35 -115.7(8) .
O15 Cu4 C24 O35 61.8(8) .
O29 Cu4 C24 O36 -24.7(3) .
O33 Cu4 C24 O36 152.8(3) .
O32 Cu4 C24 O36 -178.0(3) .
O20 Cu4 C24 O36 -107.5(3) .
O15 Cu4 C24 O36 70.0(3) .
O29 Cu4 C24 C23 150.0(2) .
O33 Cu4 C24 C23 -32.6(2) .
O36 Cu4 C24 C23 174.6(4) .
O32 Cu4 C24 C23 -3.4(4) .
O20 Cu4 C24 C23 67.1(2) .
O15 Cu4 C24 C23 -115.3(2) .
C29 N2 C25 N1 179.1(4) .
C29 N2 C25 C26 -1.6(7) .
N1 C25 C26 C27 -180.0(6) .
N2 C25 C26 C27 0.8(8) .
C25 C26 C27 C28 1.3(10) .
C26 C27 C28 C29 -2.6(9) .
C26 C27 C28 Cl1 -179.5(5) .
C25 N2 C29 C28 0.3(7) .
C27 C28 C29 N2 1.8(8) .
Cl1 C28 C29 N2 178.8(4) .
C34 N4 C30 N3 177.8(4) .
C34 N4 C30 C31 -2.8(6) .
N3 C30 C31 C32 -178.4(4) .
N4 C30 C31 C32 2.3(6) .
C30 C31 C32 C33 -0.3(6) .
C31 C32 C33 C34 -1.2(7) .
C31 C32 C33 Cl2 178.7(3) .
C32 C33 C34 N4 0.7(6) .
Cl2 C33 C34 N4 -179.2(3) .
C30 N4 C34 C33 1.3(6) .
C39 N6 C35 N5 -178.4(4) .
C39 N6 C35 C36 0.8(6) .
N5 C35 C36 C37 177.1(4) .
N6 C35 C36 C37 -2.1(6) .
C35 C36 C37 C38 1.6(6) .
C36 C37 C38 C39 0.3(6) .
C36 C37 C38 Cl3 -179.4(3) .
C35 N6 C39 C38 1.0(6) .
C37 C38 C39 N6 -1.6(6) .
Cl3 C38 C39 N6 178.2(3) .
C44 N8 C40 C41 1.1(6) .
N8 C40 C41 C42 0.7(7) .
N8 C40 C41 Cl4 -178.7(3) .
C40 C41 C42 C43 -1.3(7) .
Cl4 C41 C42 C43 178.1(4) .
C41 C42 C43 C44 0.0(7) .
C40 N8 C44 N7 179.4(4) .
C40 N8 C44 C43 -2.4(6) .
C42 C43 C44 N7 179.9(4) .
C42 C43 C44 N8 1.7(6) .
C49 N10 C45 N9 179.4(4) .
C49 N10 C45 C46 -0.1(6) .
N10 C45 C46 C47 -0.2(6) .
N9 C45 C46 C47 -179.6(4) .
C45 C46 C47 C48 0.1(6) .
C46 C47 C48 C49 0.1(6) .
C46 C47 C48 Cl5 178.8(3) .
C47 C48 C49 N10 -0.4(6) .
Cl5 C48 C49 N10 -179.1(3) .
C45 N10 C49 C48 0.3(6) .
C54 N12 C50 N11 179.1(4) .
C54 N12 C50 C51 -1.4(6) .
N11 C50 C51 C52 -177.9(4) .
N12 C50 C51 C52 2.6(6) .
C50 C51 C52 C53 -1.2(7) .
C51 C52 C53 C54 -1.4(7) .
C51 C52 C53 Cl6 -179.9(3) .
C50 N12 C54 C53 -1.2(6) .
C52 C53 C54 N12 2.7(7) .
Cl6 C53 C54 N12 -178.8(3) .
C59 N14 C55 N13 -176.8(4) .
C59 N14 C55 C56 1.6(6) .
N13 C55 C56 C57 177.0(4) .
N14 C55 C56 C57 -1.4(6) .
C55 C56 C57 C58 0.0(6) .
C56 C57 C58 C59 1.4(6) .
C56 C57 C58 Cl7 -177.8(3) .
C57 C58 C59 N14 -1.2(6) .
Cl7 C58 C59 N14 178.0(3) .
C55 N14 C59 C58 -0.3(6) .
C64 N16 C60 N15 179.1(4) .
C64 N16 C60 C61 -0.8(6) .
N15 C60 C61 C62 -178.8(4) .
N16 C60 C61 C62 1.0(6) .
C60 C61 C62 C63 -0.5(7) .
C61 C62 C63 C64 -0.4(7) .
C61 C62 C63 Cl8 -179.9(4) .
C62 C63 C64 N16 0.7(7) .
Cl8 C63 C64 N16 -179.8(4) .
C60 N16 C64 C63 -0.1(7) .
C69 N18 C65 N17 -179.9(4) .
C69 N18 C65 C66 0.2(6) .
N17 C65 C66 C67 179.6(4) .
N18 C65 C66 C67 -0.5(6) .
C65 C66 C67 C68 -0.2(6) .
C66 C67 C68 C69 1.1(6) .
C66 C67 C68 Cl9 -179.1(3) .
C65 N18 C69 C68 0.8(6) .
C67 C68 C69 N18 -1.4(6) .
Cl9 C68 C69 N18 178.8(3) .
C74 N20 C70 N19 -175.4(4) .
C74 N20 C70 C71 5.7(6) .
N19 C70 C71 C72 175.8(4) .
N20 C70 C71 C72 -5.4(6) .
C70 C71 C72 C73 1.7(7) .
C71 C72 C73 C74 1.9(7) .
C71 C72 C73 Cl10 -176.9(4) .
C70 N20 C74 C73 -2.1(6) .
C72 C73 C74 N20 -1.8(6) .
Cl10 C73 C74 N20 177.0(3) .
C79 N22 C75 N21 177.3(4) .
C79 N22 C75 C76 -3.0(6) .
N21 C75 C76 C77 -177.4(4) .
N22 C75 C76 C77 2.9(6) .
C75 C76 C77 C78 -0.9(6) .
C76 C77 C78 C79 -1.1(6) .
C76 C77 C78 Cl11 176.3(3) .
C75 N22 C79 C78 1.0(6) .
C77 C78 C79 N22 1.1(6) .
Cl11 C78 C79 N22 -176.3(3) .
C84 N24 C80 N23 -179.0(4) .
C84 N24 C80 C81 1.4(6) .
N23 C80 C81 C82 179.0(4) .
N24 C80 C81 C82 -1.4(7) .
C80 C81 C82 C83 -0.7(7) .
C81 C82 C83 C84 2.8(7) .
C81 C82 C83 Cl12 -177.3(4) .
C80 N24 C84 C83 0.7(7) .
C82 C83 C84 N24 -2.9(7) .
Cl12 C83 C84 N24 177.3(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139041117
