#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304751.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_4304751
loop_
_publ_author_name
'Ramon Vicente'
'Joan Cano'
'Eliseo Ruiz'
'Salah S. Massoud'
'Franz A. Mautner'
_publ_section_title
;
Squarato-Metal(II) Complexes. 2. Unusual Bonding Mode for a
Squarato-Bridged Trinuclear Copper(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4648
_journal_page_last               4655
_journal_paper_doi               10.1021/ic702324q
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C64 H66 Cu3 N12 O4, 4(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C64 H70 Cl4 Cu3 N12 O22'
_chemical_formula_weight         1691.77
_chemical_name_common            '[Cu3(pmap)3(C4O)4](ClO4)4.2H2O'
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                108.93(3)
_cell_angle_beta                 103.76(3)
_cell_angle_gamma                91.86(3)
_cell_formula_units_Z            2
_cell_length_a                   12.554(3)
_cell_length_b                   14.286(3)
_cell_length_c                   21.448(4)
_cell_measurement_reflns_used    10500
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.04
_cell_volume                     3508.9(16)
_computing_cell_refinement       'Bruker SAINT (1998)'
_computing_data_collection       'Bruker SMART (1998)'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Siemens Ind. Aut.)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Siemens Ind. Aut-)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       ω-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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26277
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.139
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1738
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.130
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         12907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_restrained_S_gt       1.190
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0678
_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)+(0.0804P)²+22.7844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1895
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                10521
_reflns_number_total             12915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702324q-file001.cif
_cod_data_source_block           ss877d
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3508.9(12)
_cod_database_code               4304751
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.69124(3) 0.65641(3) 0.29543(2) 0.01438(11) Uani 1 d . .
Cu2 Cu 0.20838(4) 0.80303(3) 0.13980(2) 0.01756(11) Uani 1 d . .
Cu3 Cu 0.56044(4) 1.09162(3) 0.33227(2) 0.01551(11) Uani 1 d . .
C1 C 0.5060(3) 0.7570(3) 0.2686(2) 0.0145(8) Uani 1 d . .
C2 C 0.4060(3) 0.7928(3) 0.2375(2) 0.0163(9) Uani 1 d . .
C3 C 0.4609(3) 0.8950(3) 0.2701(2) 0.0157(9) Uani 1 d . .
C4 C 0.5618(3) 0.8596(3) 0.3003(2) 0.0175(9) Uani 1 d . .
O1 O 0.5318(2) 0.6716(2) 0.26556(12) 0.0182(7) Uani 1 d . .
O2 O 0.3146(2) 0.7494(2) 0.19858(13) 0.0186(7) Uani 1 d . .
O3 O 0.4362(2) 0.9811(2) 0.27251(13) 0.0182(7) Uani 1 d . .
O4 O 0.6547(2) 0.8997(2) 0.33775(13) 0.0230(7) Uani 1 d . .
O5 O 0.0137(3) 0.2721(3) 0.3465(2) 0.0364(11) Uani 1 d . .
H71 H 0.0008 0.2596 0.3033 0.055 Uiso 0.50 d P .
H72 H 0.0275 0.3330 0.3743 0.055 Uiso 0.50 d P .
H73 H 0.0219 0.2865 0.3115 0.055 Uiso 0.50 d P .
H74 H -0.0015 0.3233 0.3759 0.055 Uiso 0.50 d P .
O6 O 0.3661(5) 0.4407(4) 0.0757(3) 0.0473(14) Uani 0.50 d . .
H81 H 0.3425 0.4481 0.1091 0.071 Uiso 0.50 d P .
H82 H 0.3715 0.3792 0.0669 0.071 Uiso 0.50 d P .
O7 O 0.2787(4) 0.4629(4) 0.1824(3) 0.0451(15) Uani 0.50 d . .
H91 H 0.2897 0.5154 0.2183 0.068 Uiso 0.50 d P .
H92 H 0.2263 0.4188 0.1769 0.068 Uiso 0.50 d P .
N1 N 0.7147(3) 0.6954(2) 0.2171(2) 0.0210(8) Uani 1 d . .
N2 N 0.6574(3) 0.4950(2) 0.2477(2) 0.0222(9) Uani 1 d . .
N3 N 0.6778(3) 0.6652(2) 0.38855(15) 0.0184(8) Uani 1 d . .
N4 N 0.8568(3) 0.6654(2) 0.3372(2) 0.0261(10) Uani 1 d . .
N5 N 0.1687(3) 0.8976(2) 0.2204(2) 0.0213(9) Uani 1 d . .
N6 N 0.0767(3) 0.6832(2) 0.1167(2) 0.0227(9) Uani 1 d . .
N7 N 0.2801(3) 0.7395(2) 0.0650(2) 0.0237(9) Uani 1 d . .
N8 N 0.1203(3) 0.8869(3) 0.0895(2) 0.0288(9) Uani 1 d . .
N9 N 0.6326(2) 1.0637(2) 0.25623(15) 0.0179(8) Uani 1 d . .
N10 N 0.5092(3) 1.0952(2) 0.4139(2) 0.0191(8) Uani 1 d . .
N11 N 0.4670(3) 1.2126(2) 0.31356(15) 0.0185(8) Uani 1 d . .
N12 N 0.7032(4) 1.1828(3) 0.3945(2) 0.0474(13) Uani 1 d . .
C5 C 0.6427(4) 0.6596(3) 0.1548(2) 0.0343(12) Uani 1 d . .
H5 H 0.5866 0.6095 0.1465 0.051 Uiso 1 calc R .
C6 C 0.6494(4) 0.6946(4) 0.1029(2) 0.0512(15) Uani 1 d . .
H6 H 0.5982 0.6695 0.0605 0.077 Uiso 1 calc R .
C7 C 0.7339(5) 0.7677(4) 0.1154(3) 0.0590(15) Uani 1 d . .
H7 H 0.7417 0.7915 0.0810 0.089 Uiso 1 calc R .
C8 C 0.8033(4) 0.8035(4) 0.1764(2) 0.0503(14) Uani 1 d . .
H8 H 0.8591 0.8542 0.1852 0.076 Uiso 1 calc R .
C9 C 0.7952(3) 0.7674(3) 0.2276(2) 0.0327(12) Uani 1 d . .
C10 C 0.8740(4) 0.8048(4) 0.2956(3) 0.0413(14) Uani 1 d . .
H10A H 0.9301 0.8537 0.2961 0.062 Uiso 1 calc R .
H10B H 0.8355 0.8376 0.3294 0.062 Uiso 1 calc R .
C11 C 0.9274(4) 0.7235(4) 0.3136(2) 0.0395(14) Uani 1 d . .
H11A H 0.9953 0.7515 0.3493 0.059 Uiso 1 calc R .
H11B H 0.9467 0.6792 0.2740 0.059 Uiso 1 calc R .
C12 C 0.5550(3) 0.4518(3) 0.2297(2) 0.0255(11) Uani 1 d . .
H12 H 0.4991 0.4924 0.2355 0.038 Uiso 1 calc R .
C13 C 0.5258(3) 0.3487(3) 0.2025(2) 0.0276(11) Uani 1 d . .
H13 H 0.4527 0.3210 0.1908 0.041 Uiso 1 calc R .
C14 C 0.6084(4) 0.2901(3) 0.1937(2) 0.0309(12) Uani 1 d . .
H14 H 0.5921 0.2211 0.1750 0.046 Uiso 1 calc R .
C15 C 0.7170(4) 0.3337(3) 0.2128(2) 0.0299(11) Uani 1 d . .
H15 H 0.7741 0.2944 0.2076 0.045 Uiso 1 calc R .
C16 C 0.7389(3) 0.4370(3) 0.2398(2) 0.0239(10) Uani 1 d . .
C17 C 0.8542(3) 0.4902(3) 0.2590(2) 0.0345(12) Uani 1 d . .
H17A H 0.9056 0.4408 0.2533 0.052 Uiso 1 calc R .
H17B H 0.8576 0.5255 0.2277 0.052 Uiso 1 calc R .
C18 C 0.8907(4) 0.5630(3) 0.3309(2) 0.0363(13) Uani 1 d . .
H18A H 0.9704 0.5685 0.3469 0.054 Uiso 1 calc R .
H18B H 0.8594 0.5374 0.3602 0.054 Uiso 1 calc R .
C19 C 0.5855(3) 0.6370(3) 0.4022(2) 0.0207(10) Uani 1 d . .
H19 H 0.5197 0.6189 0.3678 0.031 Uiso 1 calc R .
C20 C 0.5856(4) 0.6343(3) 0.4659(2) 0.0306(11) Uani 1 d . .
H20 H 0.5211 0.6152 0.4751 0.046 Uiso 1 calc R .
C21 C 0.6855(5) 0.6611(4) 0.5160(2) 0.0434(15) Uani 1 d . .
H21 H 0.6887 0.6591 0.5593 0.065 Uiso 1 calc R .
C22 C 0.7794(5) 0.6905(3) 0.5017(2) 0.0417(15) Uani 1 d . .
H22 H 0.8462 0.7097 0.5352 0.062 Uiso 1 calc R .
C23 C 0.7730(3) 0.6911(3) 0.4370(2) 0.0259(11) Uani 1 d . .
C24 C 0.8704(4) 0.7220(4) 0.4138(2) 0.0443(15) Uani 1 d . .
H24A H 0.9383 0.7082 0.4402 0.066 Uiso 1 calc R .
H24B H 0.8755 0.7931 0.4221 0.066 Uiso 1 calc R .
C25 C 0.1722(3) 0.8818(3) 0.2787(2) 0.0271(11) Uani 1 d . .
H25 H 0.1991 0.8245 0.2847 0.041 Uiso 1 calc R .
C26 C 0.1369(3) 0.9484(3) 0.3306(2) 0.0299(12) Uani 1 d . .
H26 H 0.1367 0.9345 0.3700 0.045 Uiso 1 calc R .
C27 C 0.1023(3) 1.0346(4) 0.3231(2) 0.0388(14) Uani 1 d . .
H27 H 0.0802 1.0811 0.3579 0.058 Uiso 1 calc R .
C28 C 0.1006(3) 1.0520(3) 0.2635(2) 0.0329(13) Uani 1 d . .
H28 H 0.0780 1.1107 0.2578 0.049 Uiso 1 calc R .
C29 C 0.1330(3) 0.9811(3) 0.2120(2) 0.0248(11) Uani 1 d . .
C30 C 0.1349(4) 0.9905(3) 0.1443(2) 0.0325(12) Uani 1 d . .
H30A H 0.2045 1.0266 0.1486 0.049 Uiso 1 calc R .
H30B H 0.0759 1.0278 0.1307 0.049 Uiso 1 calc R .
C31 C 0.0912(3) 0.6213(3) 0.1524(2) 0.0243(11) Uani 1 d . .
H31 H 0.1555 0.6329 0.1873 0.036 Uiso 1 calc R .
C32 C 0.0150(3) 0.5407(3) 0.1397(2) 0.0287(11) Uani 1 d . .
H32 H 0.0271 0.4997 0.1661 0.043 Uiso 1 calc R .
C33 C -0.0791(3) 0.5227(3) 0.0870(2) 0.0313(12) Uani 1 d . .
H33 H -0.1317 0.4690 0.0770 0.047 Uiso 1 calc R .
C34 C -0.0941(4) 0.5851(3) 0.0496(2) 0.0321(13) Uani 1 d . .
H34 H -0.1569 0.5732 0.0135 0.048 Uiso 1 calc R .
C35 C -0.0158(3) 0.6661(3) 0.0653(2) 0.0258(11) Uani 1 d . .
C36 C -0.0244(4) 0.7376(3) 0.0254(2) 0.0385(14) Uani 1 d . .
H36A H 0.0255 0.7209 -0.0038 0.058 Uiso 1 calc R .
H36B H -0.0988 0.7257 -0.0042 0.058 Uiso 1 calc R .
C37 C 0.0008(4) 0.8480(3) 0.0666(2) 0.0352(13) Uani 1 d . .
H37A H -0.0383 0.8847 0.0392 0.053 Uiso 1 calc R .
H37B H -0.0275 0.8608 0.1065 0.053 Uiso 1 calc R .
C38 C 0.3078(4) 0.7905(3) 0.0265(2) 0.0352(13) Uani 1 d . .
C39 C 0.3610(4) 0.7472(4) -0.0237(2) 0.0431(14) Uani 1 d . .
H39 H 0.3815 0.7840 -0.0486 0.065 Uiso 1 calc R .
C40 C 0.3833(4) 0.6519(4) -0.0367(2) 0.046(2) Uani 1 d . .
H40 H 0.4165 0.6219 -0.0714 0.069 Uiso 1 calc R .
C41 C 0.3561(4) 0.6000(4) 0.0025(2) 0.0414(15) Uani 1 d . .
H41 H 0.3719 0.5347 -0.0048 0.062 Uiso 1 calc R .
C42 C 0.3043(3) 0.6467(3) 0.0532(2) 0.0315(12) Uani 1 d . .
H42 H 0.2861 0.6115 0.0797 0.047 Uiso 1 calc R .
C45 C 0.2805(4) 0.8956(4) 0.0412(2) 0.0416(14) Uani 1 d . .
H45A H 0.3192 0.9356 0.0878 0.062 Uiso 1 calc R .
H45B H 0.3046 0.9240 0.0107 0.062 Uiso 1 calc R .
C46 C 0.1601(4) 0.8976(4) 0.0318(2) 0.0383(13) Uani 1 d . .
H46A H 0.1218 0.8441 -0.0098 0.057 Uiso 1 calc R .
H46B H 0.1409 0.9601 0.0260 0.057 Uiso 1 calc R .
C47 C 0.5768(4) 1.0319(3) 0.1895(2) 0.0342(13) Uani 1 d . .
H47 H 0.5003 1.0184 0.1777 0.051 Uiso 1 calc R .
C48 C 0.6287(4) 1.0190(3) 0.1392(2) 0.0338(13) Uani 1 d . .
H48 H 0.5886 0.9931 0.0936 0.051 Uiso 1 calc R .
C49 C 0.7417(4) 1.0445(3) 0.1560(2) 0.0405(13) Uani 1 d . .
H49 H 0.7781 1.0403 0.1223 0.061 Uiso 1 calc R .
C50 C 0.7982(4) 1.0761(4) 0.2232(2) 0.0450(13) Uani 1 d . .
H50 H 0.8745 1.0924 0.2359 0.067 Uiso 1 calc R .
C51 C 0.7412(3) 1.0839(3) 0.2733(2) 0.0276(11) Uani 1 d . .
C53 C 0.4025(3) 1.0871(3) 0.4125(2) 0.0239(11) Uani 1 d . .
H53 H 0.3508 1.0734 0.3707 0.036 Uiso 1 calc R .
C54 C 0.3644(3) 1.0979(3) 0.4692(2) 0.0305(12) Uani 1 d . .
H54 H 0.2893 1.0896 0.4658 0.046 Uiso 1 calc R .
C55 C 0.4421(4) 1.1215(3) 0.5314(2) 0.0300(11) Uani 1 d . .
H55 H 0.4197 1.1312 0.5711 0.045 Uiso 1 calc R .
C56 C 0.5847(3) 1.1155(3) 0.4749(2) 0.0256(11) Uani 1 d . .
C58 C 0.3662(4) 1.1887(3) 0.2724(2) 0.0301(12) Uani 1 d . .
H58 H 0.3444 1.1221 0.2455 0.045 Uiso 1 calc R .
C59 C 0.2909(4) 1.2555(3) 0.2666(2) 0.0367(13) Uani 1 d . .
H59 H 0.2212 1.2345 0.2363 0.055 Uiso 1 calc R .
C60 C 0.3210(3) 1.3529(3) 0.3062(2) 0.0300(11) Uani 1 d . .
H60 H 0.2716 1.3998 0.3050 0.045 Uiso 1 calc R .
C61 C 0.4270(3) 1.3802(3) 0.3482(2) 0.0287(11) Uani 1 d . .
H61 H 0.4502 1.4467 0.3747 0.043 Uiso 1 calc R .
C62 C 0.4991(3) 1.3096(3) 0.3514(2) 0.0251(11) Uani 1 d . .
C63 C 0.6149(4) 1.3359(4) 0.3964(3) 0.053(2) Uani 1 d . .
H63A H 0.6368 1.4046 0.4022 0.079 Uiso 1 calc R .
H63B H 0.6107 1.3353 0.4408 0.079 Uiso 1 calc R .
C65 C 0.5510(4) 1.1303(3) 0.5340(2) 0.0308(12) Uani 1 d . .
H65 H 0.6035 1.1464 0.5757 0.046 Uiso 1 calc R .
C52 C 0.7943(4) 1.1250(4) 0.3511(3) 0.0603(14) Uani 1 d . .
H52A H 0.8586 1.1721 0.3609 0.090 Uiso 1 calc R .
H52B H 0.8186 1.0707 0.3666 0.090 Uiso 1 calc R .
C64 C 0.7033(5) 1.2830(4) 0.3814(3) 0.061(2) Uani 1 d . .
H64A H 0.7720 1.3245 0.4088 0.092 Uiso 1 calc R .
H64B H 0.7008 1.2701 0.3337 0.092 Uiso 1 calc R .
C66 C 0.7013(4) 1.1167(5) 0.4731(3) 0.059(2) Uani 1 d . .
H66A H 0.7443 1.1142 0.5164 0.088 Uiso 1 calc R .
H66B H 0.7078 1.0556 0.4380 0.088 Uiso 1 calc R .
C67 C 0.7488(5) 1.1917(5) 0.4618(3) 0.064(2) Uani 1 d . .
H67A H 0.8278 1.1892 0.4701 0.095 Uiso 1 calc R .
H67B H 0.7358 1.2548 0.4921 0.095 Uiso 1 calc R .
Cl1 Cl 0.24757(8) 0.63470(7) 0.34832(5) 0.0241(2) Uani 1 d . .
O11 O 0.3189(3) 0.6497(4) 0.3088(2) 0.0680(13) Uani 1 d . .
O12 O 0.1998(3) 0.7246(3) 0.3720(2) 0.0562(13) Uani 1 d . .
O13 O 0.1623(3) 0.5557(2) 0.3072(2) 0.0398(10) Uani 1 d . .
O14 O 0.3112(3) 0.6122(2) 0.4049(2) 0.0402(9) Uani 1 d . .
Cl2 Cl 0.34097(11) 0.14504(9) 0.04796(5) 0.0417(3) Uani 1 d . .
O21 O 0.3390(3) 0.1406(3) 0.1124(2) 0.0700(12) Uani 1 d . .
O22 O 0.4349(4) 0.0914(4) 0.0307(2) 0.065(2) Uani 1 d . .
O23 O 0.2438(3) 0.0950(2) -0.0034(2) 0.0570(10) Uani 1 d . .
O24 O 0.3715(5) 0.2382(4) 0.0459(3) 0.082(2) Uani 1 d . .
Cl3 Cl 0.00010(8) 0.26298(8) 0.15567(5) 0.0275(3) Uani 1 d . .
O31 O -0.0863(2) 0.3033(2) 0.1204(2) 0.0361(9) Uani 1 d . .
O32 O 0.0915(9) 0.2549(8) 0.1286(5) 0.066(2) Uani 0.50 d . .
O33 O -0.0313(6) 0.2260(6) 0.2007(4) 0.060(2) Uani 0.50 d . .
O34 O 0.0413(6) 0.3184(6) 0.2262(4) 0.056(2) Uani 0.50 d . .
O35 O 0.0576(5) 0.1990(4) 0.1121(3) 0.0465(15) Uani 0.50 d . .
O36 O -0.0513(8) 0.1670(6) 0.1517(4) 0.068(2) Uani 0.50 d . .
O37 O 0.0854(7) 0.3482(6) 0.1921(4) 0.065(2) Uani 0.50 d . .
Cl4 Cl 1.0000 1.0000 0.5000 0.0431(5) Uani 1 d S .
O41 O 1.0422(5) 0.9151(5) 0.4582(3) 0.040(2) Uani 0.50 d . .
O42 O 1.0579(7) 1.0291(5) 0.5650(3) 0.049(2) Uani 0.50 d . .
O43 O 0.8833(8) 0.9624(8) 0.4897(6) 0.099(3) Uani 0.50 d . .
O44 O 1.0049(10) 1.0757(7) 0.4683(5) 0.094(3) Uani 0.50 d . .
Cl5 Cl 1.0265(3) 0.5178(2) 0.50765(13) 0.0533(10) Uani 0.50 d P -1
O51 O 1.0576(8) 0.4762(7) 0.4422(4) 0.072(3) Uani 0.50 d P -1
O52 O 1.0210(7) 0.6020(6) 0.4997(4) 0.065(3) Uani 0.50 d P -1
O53 O 1.1309(7) 0.5072(7) 0.5418(5) 0.088(3) Uani 0.50 d P -1
O54 O 0.9608(13) 0.4421(11) 0.4476(7) 0.136(4) Uani 0.50 d P -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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N3 91.35(12) . . yes
O1 Cu1 N1 88.29(12) . . yes
N3 Cu1 N1 161.47(12) . . yes
O1 Cu1 N4 170.15(11) . . yes
N3 Cu1 N4 84.71(14) . . yes
N1 Cu1 N4 92.59(15) . . yes
O1 Cu1 N2 91.30(11) . . yes
N3 Cu1 N2 97.60(13) . . yes
N1 Cu1 N2 100.92(13) . . yes
N4 Cu1 N2 98.16(13) . . yes
O2 Cu2 N5 91.64(12) . . yes
O2 Cu2 N7 87.86(13) . . yes
N5 Cu2 N7 164.19(13) . . yes
O2 Cu2 N8 167.59(11) . . yes
N5 Cu2 N8 83.01(14) . . yes
N7 Cu2 N8 94.25(15) . . yes
O2 Cu2 N6 93.40(12) . . yes
N5 Cu2 N6 96.57(13) . . yes
N7 Cu2 N6 99.23(13) . . yes
N8 Cu2 N6 98.32(13) . . yes
N9 Cu3 N10 166.35(13) . . yes
N9 Cu3 O3 89.95(12) . . yes
N10 Cu3 O3 89.71(12) . . yes
N9 Cu3 N12 87.5(2) . . yes
N10 Cu3 N12 90.4(2) . . yes
O3 Cu3 N12 169.55(13) . . yes
N9 Cu3 N11 98.79(13) . . yes
N10 Cu3 N11 94.84(13) . . yes
O3 Cu3 N11 94.47(11) . . yes
N12 Cu3 N11 95.93(13) . . yes
O1 C1 C2 133.3(3) . . yes
O1 C1 C4 136.3(3) . . yes
C2 C1 C4 90.4(3) . . yes
O2 C2 C3 137.7(4) . . yes
O2 C2 C1 132.9(3) . . yes
C3 C2 C1 89.4(3) . . yes
O3 C3 C2 136.5(3) . . yes
O3 C3 C4 132.6(3) . . yes
C2 C3 C4 90.9(3) . . yes
O4 C4 C3 135.3(3) . . yes
O4 C4 C1 135.4(4) . . yes
C3 C4 C1 89.3(3) . . yes
C1 O1 Cu1 118.1(2) . . yes
C2 O2 Cu2 126.4(3) . . yes
C3 O3 Cu3 113.2(2) . . yes
H71 O5 H72 120.4 . . ?
H73 O5 H74 110.3 . . ?
H81 O6 H82 96.0 . . ?
H91 O7 H92 116.1 . . ?
C9 N1 C5 117.6(4) . . ?
C9 N1 Cu1 120.6(3) . . ?
C5 N1 Cu1 121.3(3) . . ?
C12 N2 C16 118.6(3) . . ?
C12 N2 Cu1 119.5(3) . . ?
C16 N2 Cu1 121.8(2) . . ?
C23 N3 C19 120.1(4) . . ?
C23 N3 Cu1 114.5(3) . . ?
C19 N3 Cu1 124.9(2) . . ?
C11 N4 C18 112.8(4) . . ?
C11 N4 C24 107.2(3) . . ?
C18 N4 C24 107.1(4) . . ?
C11 N4 Cu1 115.1(3) . . ?
C18 N4 Cu1 110.5(2) . . ?
C24 N4 Cu1 103.3(3) . . ?
C25 N5 C29 119.6(4) . . ?
C25 N5 Cu2 125.3(3) . . ?
C29 N5 Cu2 115.1(3) . . ?
C31 N6 C35 118.7(3) . . ?
C31 N6 Cu2 118.7(2) . . ?
C35 N6 Cu2 122.5(3) . . ?
C42 N7 C38 118.5(4) . . ?
C42 N7 Cu2 120.1(3) . . ?
C38 N7 Cu2 121.3(3) . . ?
C46 N8 C37 110.9(3) . . ?
C46 N8 C30 108.1(3) . . ?
C37 N8 C30 108.1(3) . . ?
C46 N8 Cu2 115.1(3) . . ?
C37 N8 Cu2 110.0(3) . . ?
C30 N8 Cu2 104.1(2) . . ?
C51 N9 C47 119.2(4) . . ?
C51 N9 Cu3 116.8(3) . . ?
C47 N9 Cu3 123.9(3) . . ?
C53 N10 C56 118.0(4) . . ?
C53 N10 Cu3 122.4(3) . . ?
C56 N10 Cu3 119.3(3) . . ?
C58 N11 C62 117.5(3) . . ?
C58 N11 Cu3 118.5(3) . . ?
C62 N11 Cu3 122.9(3) . . ?
C67 N12 C64 114.1(4) . . ?
C67 N12 C52 105.3(4) . . ?
C64 N12 C52 101.7(4) . . ?
C67 N12 Cu3 124.7(4) . . ?
C64 N12 Cu3 108.7(3) . . ?
C52 N12 Cu3 98.4(2) . . ?
N1 C5 C6 122.3(4) . . ?
N1 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 121.3(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
N1 C9 C8 121.1(4) . . ?
N1 C9 C10 117.0(4) . . ?
C8 C9 C10 121.9(4) . . ?
C11 C10 C9 111.4(4) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 N4 113.0(4) . . ?
C10 C11 H11A 109.0 . . ?
N4 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
N4 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N2 C12 C13 123.7(4) . . ?
N2 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C14 C13 C12 117.6(4) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 121.4(4) . . ?
N2 C16 C17 116.5(3) . . ?
C15 C16 C17 122.1(4) . . ?
C18 C17 C16 114.3(4) . . ?
C18 C17 H17A 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 N4 113.2(4) . . ?
C17 C18 H18A 108.9 . . ?
N4 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
N4 C18 H18B 108.9 . . ?
H18A C18 H18B 107.8 . . ?
N3 C19 C20 121.6(3) . . ?
N3 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 117.7(4) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
N3 C23 C22 121.5(4) . . ?
N3 C23 C24 113.9(4) . . ?
C22 C23 C24 124.6(4) . . ?
C23 C24 N4 111.2(3) . . ?
C23 C24 H24A 109.4 . . ?
N4 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
N4 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
N5 C25 C26 121.7(4) . . ?
N5 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N5 C29 C28 120.9(4) . . ?
N5 C29 C30 114.2(4) . . ?
C28 C29 C30 124.8(4) . . ?
C29 C30 N8 110.3(4) . . ?
C29 C30 H30A 109.6 . . ?
N8 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
N8 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N6 C31 C32 123.1(4) . . ?
N6 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C33 C32 C31 118.3(4) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C34 C33 C32 119.1(4) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
N6 C35 C34 120.5(4) . . ?
N6 C35 C36 115.7(4) . . ?
C34 C35 C36 123.7(4) . . ?
C37 C36 C35 116.9(4) . . ?
C37 C36 H36A 108.1 . . ?
C35 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
C35 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
N8 C37 C36 114.6(4) . . ?
N8 C37 H37A 108.6 . . ?
C36 C37 H37A 108.6 . . ?
N8 C37 H37B 108.6 . . ?
C36 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
N7 C38 C39 121.0(5) . . ?
N7 C38 C45 117.5(4) . . ?
C39 C38 C45 121.5(5) . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 118.8(5) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C40 C41 C42 119.1(5) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
N7 C42 C41 122.2(5) . . ?
N7 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C46 C45 C38 110.1(4) . . ?
C46 C45 H45A 109.6 . . ?
C38 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C38 C45 H45B 109.6 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 N8 114.0(4) . . ?
C45 C46 H46A 108.8 . . ?
N8 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
N8 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N9 C47 C48 122.2(4) . . ?
N9 C47 H47 118.9 . . ?
C48 C47 H47 118.9 . . ?
C47 C48 C49 119.6(4) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 118.2(5) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C49 C50 C51 119.9(4) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
N9 C51 C50 120.7(4) . . ?
N9 C51 C52 114.1(4) . . ?
C50 C51 C52 124.9(4) . . ?
N10 C53 C54 123.9(4) . . ?
N10 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C53 C54 C55 117.5(4) . . ?
C53 C54 H54 121.3 . . ?
C55 C54 H54 121.3 . . ?
C65 C55 C54 119.5(4) . . ?
C65 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
N10 C56 C65 120.5(4) . . ?
N10 C56 C66 116.0(4) . . ?
C65 C56 C66 123.5(4) . . ?
N11 C58 C59 124.6(4) . . ?
N11 C58 H58 117.7 . . ?
C59 C58 H58 117.7 . . ?
C60 C59 C58 118.4(4) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C59 C60 C61 118.0(4) . . ?
C59 C60 H60 121.0 . . ?
C61 C60 H60 121.0 . . ?
C60 C61 C62 120.8(4) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
N11 C62 C61 120.6(3) . . ?
N11 C62 C63 116.8(4) . . ?
C61 C62 C63 122.6(4) . . ?
C64 C63 C62 123.8(5) . . ?
C64 C63 H63A 106.4 . . ?
C62 C63 H63A 106.4 . . ?
C64 C63 H63B 106.4 . . ?
C62 C63 H63B 106.4 . . ?
H63A C63 H63B 106.4 . . ?
C55 C65 C56 120.5(4) . . ?
C55 C65 H65 119.8 . . ?
C56 C65 H65 119.8 . . ?
C51 C52 N12 111.3(4) . . ?
C51 C52 H52A 109.4 . . ?
N12 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
N12 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C63 C64 N12 114.1(6) . . ?
C63 C64 H64A 108.7 . . ?
N12 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
N12 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C67 C66 C56 119.2(6) . . ?
C67 C66 H66A 107.5 . . ?
C56 C66 H66A 107.5 . . ?
C67 C66 H66B 107.5 . . ?
C56 C66 H66B 107.5 . . ?
H66A C66 H66B 107.0 . . ?
C66 C67 N12 107.7(5) . . ?
C66 C67 H67A 110.2 . . ?
N12 C67 H67A 110.2 . . ?
C66 C67 H67B 110.2 . . ?
N12 C67 H67B 110.2 . . ?
H67A C67 H67B 108.5 . . ?
O14 Cl1 O13 110.7(2) . . ?
O14 Cl1 O12 109.9(2) . . ?
O13 Cl1 O12 109.4(2) . . ?
O14 Cl1 O11 108.6(2) . . ?
O13 Cl1 O11 109.9(2) . . ?
O12 Cl1 O11 108.3(3) . . ?
O24 Cl2 O21 116.6(3) . . ?
O24 Cl2 O23 112.6(3) . . ?
O21 Cl2 O23 112.3(2) . . ?
O24 Cl2 O22 101.1(4) . . ?
O21 Cl2 O22 105.1(3) . . ?
O23 Cl2 O22 107.9(2) . . ?
O32 Cl3 O34 105.8(5) . . ?
O33 Cl3 O31 112.8(4) . . ?
O32 Cl3 O31 112.6(5) . . ?
O34 Cl3 O31 114.6(3) . . ?
O33 Cl3 O35 115.2(4) . . ?
O34 Cl3 O35 127.2(4) . . ?
O31 Cl3 O35 113.5(3) . . ?
O32 Cl3 O36 113.4(6) . . ?
O34 Cl3 O36 106.0(5) . . ?
O31 Cl3 O36 104.5(4) . . ?
O33 Cl3 O37 110.5(5) . . ?
O31 Cl3 O37 103.4(4) . . ?
O35 Cl3 O37 100.0(4) . . ?
O36 Cl3 O37 148.8(5) . . ?
O42 Cl4 O42 180.000(3) . 2_776 ?
O42 Cl4 O41 111.2(4) . . ?
O42 Cl4 O44 113.7(5) . . ?
O41 Cl4 O44 104.8(5) . . ?
O42 Cl4 O43 112.9(6) . . ?
O41 Cl4 O43 103.4(5) . . ?
O44 Cl4 O43 110.1(7) . . ?
O52 Cl5 O53 112.8(6) . . ?
O52 Cl5 O54 109.5(8) . . ?
O53 Cl5 O54 123.1(8) . . ?
O52 Cl5 O51 90.3(6) . . ?
O53 Cl5 O51 88.8(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.993(3) . yes
Cu1 N3 2.008(3) . yes
Cu1 N1 2.013(4) . yes
Cu1 N4 2.040(3) . yes
Cu1 N2 2.178(3) . yes
Cu2 O2 1.962(3) . yes
Cu2 N5 2.000(3) . yes
Cu2 N7 2.001(4) . yes
Cu2 N8 2.044(4) . yes
Cu2 N6 2.187(3) . yes
Cu3 N9 1.986(3) . yes
Cu3 N10 1.991(4) . yes
Cu3 O3 2.036(2) . yes
Cu3 N12 2.067(4) . yes
Cu3 N11 2.209(3) . yes
C1 O1 1.257(4) . yes
C1 C2 1.467(5) . yes
C1 C4 1.471(5) . yes
C2 O2 1.249(4) . yes
C2 C3 1.462(5) . yes
C3 O3 1.267(5) . yes
C3 C4 1.463(5) . yes
C4 O4 1.243(4) . yes
O5 H71 0.857 . ?
O5 H72 0.864 . ?
O5 H73 0.866 . ?
O5 H74 0.858 . ?
O6 H81 0.816 . ?
O6 H82 0.846 . ?
O7 H91 0.862 . ?
O7 H92 0.855 . ?
N1 C9 1.343(5) . ?
N1 C5 1.349(5) . ?
N2 C12 1.318(5) . ?
N2 C16 1.345(5) . ?
N3 C23 1.333(5) . ?
N3 C19 1.341(5) . ?
N4 C11 1.474(6) . ?
N4 C18 1.508(6) . ?
N4 C24 1.541(6) . ?
N5 C25 1.331(6) . ?
N5 C29 1.339(5) . ?
N6 C31 1.335(6) . ?
N6 C35 1.350(5) . ?
N7 C42 1.327(6) . ?
N7 C38 1.357(6) . ?
N8 C46 1.488(6) . ?
N8 C37 1.489(5) . ?
N8 C30 1.535(5) . ?
N9 C51 1.320(5) . ?
N9 C47 1.351(5) . ?
N10 C53 1.333(5) . ?
N10 C56 1.357(5) . ?
N11 C58 1.320(5) . ?
N11 C62 1.349(5) . ?
N12 C67 1.381(7) . ?
N12 C64 1.546(8) . ?
N12 C52 1.711(7) . ?
C5 C6 1.377(8) . ?
C5 H5 0.93 . ?
C6 C7 1.378(8) . ?
C6 H6 0.93 . ?
C7 C8 1.315(7) . ?
C7 H7 0.93 . ?
C8 C9 1.377(8) . ?
C8 H8 0.93 . ?
C9 C10 1.472(6) . ?
C10 C11 1.472(8) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.397(6) . ?
C12 H12 0.93 . ?
C13 C14 1.363(6) . ?
C13 H13 0.93 . ?
C14 C15 1.388(6) . ?
C14 H14 0.93 . ?
C15 C16 1.390(6) . ?
C15 H15 0.93 . ?
C16 C17 1.511(6) . ?
C17 C18 1.505(6) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 C20 1.381(6) . ?
C19 H19 0.93 . ?
C20 C21 1.391(6) . ?
C20 H20 0.93 . ?
C21 C22 1.373(8) . ?
C21 H21 0.93 . ?
C22 C23 1.373(7) . ?
C22 H22 0.93 . ?
C23 C24 1.528(7) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.384(6) . ?
C25 H25 0.93 . ?
C26 C27 1.365(7) . ?
C26 H26 0.93 . ?
C27 C28 1.374(8) . ?
C27 H27 0.93 . ?
C28 C29 1.387(6) . ?
C28 H28 0.93 . ?
C29 C30 1.508(7) . ?
C30 H30A 0.97 . ?
C30 H30B 0.97 . ?
C31 C32 1.385(6) . ?
C31 H31 0.93 . ?
C32 C33 1.376(6) . ?
C32 H32 0.93 . ?
C33 C34 1.371(7) . ?
C33 H33 0.93 . ?
C34 C35 1.391(6) . ?
C34 H34 0.93 . ?
C35 C36 1.523(7) . ?
C36 C37 1.516(6) . ?
C36 H36A 0.97 . ?
C36 H36B 0.97 . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 C39 1.388(7) . ?
C38 C45 1.501(7) . ?
C39 C40 1.350(8) . ?
C39 H39 0.93 . ?
C40 C41 1.378(8) . ?
C40 H40 0.93 . ?
C41 C42 1.394(7) . ?
C41 H41 0.93 . ?
C42 H42 0.93 . ?
C45 C46 1.479(7) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 H46A 0.97 . ?
C46 H46B 0.97 . ?
C47 C48 1.355(7) . ?
C47 H47 0.93 . ?
C48 C49 1.383(7) . ?
C48 H48 0.93 . ?
C49 C50 1.363(6) . ?
C49 H49 0.93 . ?
C50 C51 1.405(7) . ?
C50 H50 0.93 . ?
C51 C52 1.544(6) . ?
C53 C54 1.374(6) . ?
C53 H53 0.93 . ?
C54 C55 1.383(6) . ?
C54 H54 0.93 . ?
C55 C65 1.356(7) . ?
C55 H55 0.93 . ?
C56 C65 1.383(6) . ?
C56 C66 1.474(7) . ?
C58 C59 1.378(6) . ?
C58 H58 0.93 . ?
C59 C60 1.359(6) . ?
C59 H59 0.93 . ?
C60 C61 1.379(6) . ?
C60 H60 0.93 . ?
C61 C62 1.384(6) . ?
C61 H61 0.93 . ?
C62 C63 1.500(6) . ?
C63 C64 1.404(8) . ?
C63 H63A 0.97 . ?
C63 H63B 0.97 . ?
C65 H65 0.93 . ?
C52 H52A 0.97 . ?
C52 H52B 0.97 . ?
C64 H64A 0.97 . ?
C64 H64B 0.97 . ?
C66 C67 1.326(10) . ?
C66 H66A 0.97 . ?
C66 H66B 0.97 . ?
C67 H67A 0.97 . ?
C67 H67B 0.97 . ?
Cl1 O14 1.423(3) . ?
Cl1 O13 1.423(3) . ?
Cl1 O12 1.428(4) . ?
Cl1 O11 1.425(4) . ?
Cl2 O24 1.390(5) . ?
Cl2 O21 1.410(4) . ?
Cl2 O23 1.417(3) . ?
Cl2 O22 1.482(5) . ?
Cl3 O33 1.365(9) . ?
Cl3 O32 1.395(11) . ?
Cl3 O34 1.417(7) . ?
Cl3 O31 1.420(3) . ?
Cl3 O35 1.429(6) . ?
Cl3 O36 1.464(8) . ?
Cl3 O37 1.463(7) . ?
Cl4 O42 1.328(6) . ?
Cl4 O42 1.328(6) 2_776 ?
Cl4 O41 1.455(6) . ?
Cl4 O41 1.455(6) 2_776 ?
Cl4 O44 1.458(12) . ?
Cl4 O44 1.458(12) 2_776 ?
Cl4 O43 1.484(10) . ?
Cl4 O43 1.484(10) 2_776 ?
Cl5 O52 1.270(9) . ?
Cl5 O53 1.381(9) . ?
Cl5 O54 1.430(13) . ?
Cl5 O51 1.488(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 0.8(8) . . . . ?
C4 C1 C2 O2 178.0(4) . . . . ?
O1 C1 C2 C3 -178.3(4) . . . . ?
C4 C1 C2 C3 -1.1(3) . . . . ?
O2 C2 C3 O3 1.2(9) . . . . ?
C1 C2 C3 O3 -179.7(5) . . . . ?
O2 C2 C3 C4 -178.0(5) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
O3 C3 C4 O4 0.8(8) . . . . ?
C2 C3 C4 O4 -179.9(5) . . . . ?
O3 C3 C4 C1 179.7(4) . . . . ?
C2 C3 C4 C1 -1.1(3) . . . . ?
O1 C1 C4 O4 -3.0(8) . . . . ?
C2 C1 C4 O4 179.9(5) . . . . ?
O1 C1 C4 C3 178.2(5) . . . . ?
C2 C1 C4 C3 1.1(3) . . . . ?
C2 C1 O1 Cu1 162.9(3) . . . . ?
C4 C1 O1 Cu1 -13.0(6) . . . . ?
N3 Cu1 O1 C1 96.7(3) . . . . ?
N1 Cu1 O1 C1 -64.7(3) . . . . ?
N2 Cu1 O1 C1 -165.6(3) . . . . ?
C3 C2 O2 Cu2 19.3(7) . . . . ?
C1 C2 O2 Cu2 -159.5(3) . . . . ?
N5 Cu2 O2 C2 -71.9(3) . . . . ?
N7 Cu2 O2 C2 92.3(3) . . . . ?
N8 Cu2 O2 C2 -7.8(8) . . . . ?
N6 Cu2 O2 C2 -168.6(3) . . . . ?
C2 C3 O3 Cu3 179.1(4) . . . . ?
C4 C3 O3 Cu3 -2.0(6) . . . . ?
N9 Cu3 O3 C3 80.8(3) . . . . ?
N10 Cu3 O3 C3 -85.5(3) . . . . ?
N11 Cu3 O3 C3 179.6(3) . . . . ?
O1 Cu1 N1 C9 129.5(3) . . . . ?
N3 Cu1 N1 C9 40.4(6) . . . . ?
N4 Cu1 N1 C9 -40.7(3) . . . . ?
N2 Cu1 N1 C9 -139.5(3) . . . . ?
O1 Cu1 N1 C5 -42.2(3) . . . . ?
N3 Cu1 N1 C5 -131.4(4) . . . . ?
N4 Cu1 N1 C5 147.6(3) . . . . ?
N2 Cu1 N1 C5 48.8(3) . . . . ?
O1 Cu1 N2 C12 -15.5(3) . . . . ?
N3 Cu1 N2 C12 76.0(3) . . . . ?
N1 Cu1 N2 C12 -104.1(3) . . . . ?
N4 Cu1 N2 C12 161.7(3) . . . . ?
O1 Cu1 N2 C16 168.7(3) . . . . ?
N3 Cu1 N2 C16 -99.8(3) . . . . ?
N1 Cu1 N2 C16 80.2(3) . . . . ?
N4 Cu1 N2 C16 -14.1(4) . . . . ?
O1 Cu1 N3 C23 -159.0(3) . . . . ?
N1 Cu1 N3 C23 -70.3(5) . . . . ?
N4 Cu1 N3 C23 12.0(3) . . . . ?
N2 Cu1 N3 C23 109.5(3) . . . . ?
O1 Cu1 N3 C19 28.7(3) . . . . ?
N1 Cu1 N3 C19 117.3(4) . . . . ?
N4 Cu1 N3 C19 -160.4(3) . . . . ?
N2 Cu1 N3 C19 -62.8(3) . . . . ?
N3 Cu1 N4 C11 -143.0(3) . . . . ?
N1 Cu1 N4 C11 18.6(3) . . . . ?
N2 Cu1 N4 C11 120.1(3) . . . . ?
N3 Cu1 N4 C18 87.8(3) . . . . ?
N1 Cu1 N4 C18 -110.6(3) . . . . ?
N2 Cu1 N4 C18 -9.2(3) . . . . ?
N3 Cu1 N4 C24 -26.5(3) . . . . ?
N1 Cu1 N4 C24 135.2(3) . . . . ?
N2 Cu1 N4 C24 -123.4(3) . . . . ?
O2 Cu2 N5 C25 -29.5(3) . . . . ?
N7 Cu2 N5 C25 -117.4(5) . . . . ?
N8 Cu2 N5 C25 161.7(3) . . . . ?
N6 Cu2 N5 C25 64.1(3) . . . . ?
O2 Cu2 N5 C29 152.6(3) . . . . ?
N7 Cu2 N5 C29 64.6(6) . . . . ?
N8 Cu2 N5 C29 -16.2(3) . . . . ?
N6 Cu2 N5 C29 -113.8(3) . . . . ?
O2 Cu2 N6 C31 10.4(3) . . . . ?
N5 Cu2 N6 C31 -81.7(3) . . . . ?
N7 Cu2 N6 C31 98.8(3) . . . . ?
N8 Cu2 N6 C31 -165.5(3) . . . . ?
O2 Cu2 N6 C35 -165.8(3) . . . . ?
N5 Cu2 N6 C35 102.2(3) . . . . ?
N7 Cu2 N6 C35 -77.4(3) . . . . ?
N8 Cu2 N6 C35 18.3(3) . . . . ?
O2 Cu2 N7 C42 45.1(3) . . . . ?
N5 Cu2 N7 C42 133.5(5) . . . . ?
N8 Cu2 N7 C42 -147.2(3) . . . . ?
N6 Cu2 N7 C42 -48.0(3) . . . . ?
O2 Cu2 N7 C38 -133.2(3) . . . . ?
N5 Cu2 N7 C38 -44.7(7) . . . . ?
N8 Cu2 N7 C38 34.6(3) . . . . ?
N6 Cu2 N7 C38 133.7(3) . . . . ?
O2 Cu2 N8 C46 82.3(7) . . . . ?
N5 Cu2 N8 C46 147.2(3) . . . . ?
N7 Cu2 N8 C46 -17.1(3) . . . . ?
N6 Cu2 N8 C46 -117.1(3) . . . . ?
O2 Cu2 N8 C37 -151.5(5) . . . . ?
N5 Cu2 N8 C37 -86.6(3) . . . . ?
N7 Cu2 N8 C37 109.1(3) . . . . ?
N6 Cu2 N8 C37 9.1(3) . . . . ?
N5 Cu2 N8 C30 29.1(3) . . . . ?
N7 Cu2 N8 C30 -135.3(3) . . . . ?
N6 Cu2 N8 C30 124.7(3) . . . . ?
N10 Cu3 N9 C51 -62.9(6) . . . . ?
O3 Cu3 N9 C51 -151.5(3) . . . . ?
N12 Cu3 N9 C51 18.4(3) . . . . ?
N11 Cu3 N9 C51 114.0(3) . . . . ?
N10 Cu3 N9 C47 121.5(5) . . . . ?
O3 Cu3 N9 C47 32.9(3) . . . . ?
N12 Cu3 N9 C47 -157.2(4) . . . . ?
N11 Cu3 N9 C47 -61.6(4) . . . . ?
N9 Cu3 N10 C53 -129.0(5) . . . . ?
O3 Cu3 N10 C53 -40.4(3) . . . . ?
N12 Cu3 N10 C53 150.0(3) . . . . ?
N11 Cu3 N10 C53 54.1(3) . . . . ?
N9 Cu3 N10 C56 57.2(6) . . . . ?
O3 Cu3 N10 C56 145.8(3) . . . . ?
N12 Cu3 N10 C56 -23.8(3) . . . . ?
N11 Cu3 N10 C56 -119.8(3) . . . . ?
N9 Cu3 N11 C58 89.6(3) . . . . ?
N10 Cu3 N11 C58 -91.2(3) . . . . ?
O3 Cu3 N11 C58 -1.1(3) . . . . ?
N12 Cu3 N11 C58 177.9(3) . . . . ?
N9 Cu3 N11 C62 -103.1(3) . . . . ?
N10 Cu3 N11 C62 76.2(3) . . . . ?
O3 Cu3 N11 C62 166.3(3) . . . . ?
N12 Cu3 N11 C62 -14.7(4) . . . . ?
N9 Cu3 N12 C67 -142.3(4) . . . . ?
N10 Cu3 N12 C67 24.2(4) . . . . ?
N11 Cu3 N12 C67 119.1(4) . . . . ?
N9 Cu3 N12 C64 78.3(4) . . . . ?
N10 Cu3 N12 C64 -115.1(4) . . . . ?
N11 Cu3 N12 C64 -20.2(4) . . . . ?
N9 Cu3 N12 C52 -27.1(3) . . . . ?
N10 Cu3 N12 C52 139.4(3) . . . . ?
N11 Cu3 N12 C52 -125.7(3) . . . . ?
C9 N1 C5 C6 -0.3(6) . . . . ?
Cu1 N1 C5 C6 171.7(4) . . . . ?
N1 C5 C6 C7 1.0(8) . . . . ?
C5 C6 C7 C8 -1.8(8) . . . . ?
C6 C7 C8 C9 1.9(8) . . . . ?
C5 N1 C9 C8 0.3(6) . . . . ?
Cu1 N1 C9 C8 -171.7(4) . . . . ?
C5 N1 C9 C10 -179.2(4) . . . . ?
Cu1 N1 C9 C10 8.8(5) . . . . ?
C7 C8 C9 N1 -1.1(8) . . . . ?
C7 C8 C9 C10 178.4(5) . . . . ?
N1 C9 C10 C11 56.1(6) . . . . ?
C8 C9 C10 C11 -123.5(5) . . . . ?
C9 C10 C11 N4 -79.0(5) . . . . ?
C18 N4 C11 C10 158.8(3) . . . . ?
C24 N4 C11 C10 -83.5(4) . . . . ?
Cu1 N4 C11 C10 30.7(4) . . . . ?
C16 N2 C12 C13 -0.2(6) . . . . ?
Cu1 N2 C12 C13 -176.1(3) . . . . ?
N2 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C12 N2 C16 C15 0.5(6) . . . . ?
Cu1 N2 C16 C15 176.3(3) . . . . ?
C12 N2 C16 C17 178.1(4) . . . . ?
Cu1 N2 C16 C17 -6.1(5) . . . . ?
C14 C15 C16 N2 0.0(7) . . . . ?
C14 C15 C16 C17 -177.4(4) . . . . ?
N2 C16 C17 C18 55.6(6) . . . . ?
C15 C16 C17 C18 -126.9(5) . . . . ?
C16 C17 C18 N4 -86.7(5) . . . . ?
C11 N4 C18 C17 -77.5(4) . . . . ?
C24 N4 C18 C17 164.8(4) . . . . ?
Cu1 N4 C18 C17 52.9(5) . . . . ?
C23 N3 C19 C20 0.3(6) . . . . ?
Cu1 N3 C19 C20 172.3(3) . . . . ?
N3 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 1.0(7) . . . . ?
C20 C21 C22 C23 -1.2(7) . . . . ?
C19 N3 C23 C22 -0.5(6) . . . . ?
Cu1 N3 C23 C22 -173.3(3) . . . . ?
C19 N3 C23 C24 -179.7(4) . . . . ?
Cu1 N3 C23 C24 7.6(5) . . . . ?
C21 C22 C23 N3 1.0(7) . . . . ?
C21 C22 C23 C24 180.0(5) . . . . ?
N3 C23 C24 N4 -31.3(5) . . . . ?
C22 C23 C24 N4 149.7(4) . . . . ?
C11 N4 C24 C23 159.2(4) . . . . ?
C18 N4 C24 C23 -79.5(4) . . . . ?
Cu1 N4 C24 C23 37.2(4) . . . . ?
C29 N5 C25 C26 1.9(6) . . . . ?
Cu2 N5 C25 C26 -176.0(3) . . . . ?
N5 C25 C26 C27 -3.1(6) . . . . ?
C25 C26 C27 C28 1.7(6) . . . . ?
C26 C27 C28 C29 0.7(6) . . . . ?
C25 N5 C29 C28 0.6(5) . . . . ?
Cu2 N5 C29 C28 178.7(3) . . . . ?
C25 N5 C29 C30 179.1(3) . . . . ?
Cu2 N5 C29 C30 -2.9(4) . . . . ?
C27 C28 C29 N5 -1.9(6) . . . . ?
C27 C28 C29 C30 179.8(4) . . . . ?
N5 C29 C30 N8 28.5(5) . . . . ?
C28 C29 C30 N8 -153.2(4) . . . . ?
C46 N8 C30 C29 -161.0(3) . . . . ?
C37 N8 C30 C29 78.8(4) . . . . ?
Cu2 N8 C30 C29 -38.2(4) . . . . ?
C35 N6 C31 C32 -0.8(6) . . . . ?
Cu2 N6 C31 C32 -177.1(3) . . . . ?
N6 C31 C32 C33 1.2(7) . . . . ?
C31 C32 C33 C34 -0.3(7) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C31 N6 C35 C34 -0.4(6) . . . . ?
Cu2 N6 C35 C34 175.7(3) . . . . ?
C31 N6 C35 C36 -177.8(4) . . . . ?
Cu2 N6 C35 C36 -1.6(5) . . . . ?
C33 C34 C35 N6 1.2(7) . . . . ?
C33 C34 C35 C36 178.4(4) . . . . ?
N6 C35 C36 C37 -47.7(6) . . . . ?
C34 C35 C36 C37 135.0(5) . . . . ?
C46 N8 C37 C36 75.5(5) . . . . ?
C30 N8 C37 C36 -166.1(4) . . . . ?
Cu2 N8 C37 C36 -53.0(5) . . . . ?
C35 C36 C37 N8 84.3(6) . . . . ?
C42 N7 C38 C39 -0.6(6) . . . . ?
Cu2 N7 C38 C39 177.7(3) . . . . ?
C42 N7 C38 C45 -179.4(4) . . . . ?
Cu2 N7 C38 C45 -1.2(5) . . . . ?
N7 C38 C39 C40 2.1(7) . . . . ?
C45 C38 C39 C40 -179.1(4) . . . . ?
C38 C39 C40 C41 -2.4(7) . . . . ?
C39 C40 C41 C42 1.3(7) . . . . ?
C38 N7 C42 C41 -0.5(6) . . . . ?
Cu2 N7 C42 C41 -178.8(3) . . . . ?
C40 C41 C42 N7 0.2(6) . . . . ?
N7 C38 C45 C46 -59.6(5) . . . . ?
C39 C38 C45 C46 121.5(5) . . . . ?
C38 C45 C46 N8 77.8(5) . . . . ?
C37 N8 C46 C45 -156.5(4) . . . . ?
C30 N8 C46 C45 85.1(4) . . . . ?
Cu2 N8 C46 C45 -30.8(4) . . . . ?
C51 N9 C47 C48 0.7(7) . . . . ?
Cu3 N9 C47 C48 176.2(4) . . . . ?
N9 C47 C48 C49 -4.0(7) . . . . ?
C47 C48 C49 C50 4.2(7) . . . . ?
C48 C49 C50 C51 -1.3(7) . . . . ?
C47 N9 C51 C50 2.3(6) . . . . ?
Cu3 N9 C51 C50 -173.5(4) . . . . ?
C47 N9 C51 C52 176.8(4) . . . . ?
Cu3 N9 C51 C52 1.0(5) . . . . ?
C49 C50 C51 N9 -2.0(7) . . . . ?
C49 C50 C51 C52 -175.8(5) . . . . ?
C56 N10 C53 C54 -0.2(6) . . . . ?
Cu3 N10 C53 C54 -174.1(3) . . . . ?
N10 C53 C54 C55 2.1(6) . . . . ?
C53 C54 C55 C65 -1.8(6) . . . . ?
C53 N10 C56 C65 -1.9(6) . . . . ?
Cu3 N10 C56 C65 172.2(3) . . . . ?
C53 N10 C56 C66 175.9(4) . . . . ?
Cu3 N10 C56 C66 -10.0(5) . . . . ?
C62 N11 C58 C59 -1.5(7) . . . . ?
Cu3 N11 C58 C59 166.5(4) . . . . ?
N11 C58 C59 C60 -0.8(8) . . . . ?
C58 C59 C60 C61 2.5(8) . . . . ?
C59 C60 C61 C62 -2.1(7) . . . . ?
C58 N11 C62 C61 2.0(7) . . . . ?
Cu3 N11 C62 C61 -165.5(3) . . . . ?
C58 N11 C62 C63 -178.4(5) . . . . ?
Cu3 N11 C62 C63 14.2(6) . . . . ?
C60 C61 C62 N11 -0.2(7) . . . . ?
C60 C61 C62 C63 -179.9(5) . . . . ?
N11 C62 C63 C64 29.9(9) . . . . ?
C61 C62 C63 C64 -150.4(6) . . . . ?
C54 C55 C65 C56 -0.3(6) . . . . ?
N10 C56 C65 C55 2.2(6) . . . . ?
C66 C56 C65 C55 -175.5(5) . . . . ?
N9 C51 C52 N12 -25.8(6) . . . . ?
C50 C51 C52 N12 148.4(5) . . . . ?
C67 N12 C52 C51 164.4(5) . . . . ?
C64 N12 C52 C51 -76.3(5) . . . . ?
Cu3 N12 C52 C51 34.9(4) . . . . ?
C62 C63 C64 N12 -76.6(8) . . . . ?
C67 N12 C64 C63 -82.6(6) . . . . ?
C52 N12 C64 C63 164.6(4) . . . . ?
Cu3 N12 C64 C63 61.5(5) . . . . ?
N10 C56 C66 C67 72.4(6) . . . . ?
C65 C56 C66 C67 -109.9(6) . . . . ?
C56 C66 C67 N12 -70.1(7) . . . . ?
C64 N12 C67 C66 151.8(5) . . . . ?
C52 N12 C67 C66 -97.5(5) . . . . ?
Cu3 N12 C67 C66 14.4(7) . . . . ?
