#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307055.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_4307055
loop_
_publ_author_name
'Ying-Hua Zhou'
'Heng Fu'
'Wei-Xi Zhao'
'Wei-Lin Chen'
'Cheng-Yong Su'
'Hongzhe Sun'
'Liang-Nian Ji'
'Zong-Wan Mao'
_publ_section_title
;
Synthesis, Structure, and Activity of Supramolecular Mimics for the Active
Site and Arg141 Residue of Copper, Zinc-Superoxide Dismutase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              734
_journal_page_last               739
_journal_paper_doi               10.1021/ic061541d
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety
(C42H70O35).[CU(C15H27N3)(H2O)2].(ClO4)2.CH3OH.(H2O)10.5
_chemical_formula_sum            'C58 H126 Cl2 Cu N3 O56.5'
_chemical_formula_weight         1904.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4167(15)
_cell_length_b                   23.8824(19)
_cell_length_c                   37.771(3)
_cell_measurement_temperature    173(2)
_cell_volume                     17515(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            42831
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             8080
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(19)
_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     1310
_refine_ls_number_reflns         15521
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1354P)²+42.2768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1931
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                14180
_reflns_number_total             15521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061541dsi20060815_124937.cif
_cod_data_source_block           complex9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_formula_sum        'C58 H126 Cl2 Cu N3 O56.50'
_cod_database_code               4307055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
C1 C 0.12154(12) 0.46512(10) -0.16323(7) 0.0233(6) Uani 1 1 d . . .
H1 H 0.1293 0.4238 -0.1619 0.028 Uiso 1 1 calc R . .
C2 C 0.14339(12) 0.48631(10) -0.19956(7) 0.0227(6) Uani 1 1 d . . .
H2A H 0.1296 0.5264 -0.2022 0.027 Uiso 1 1 calc R . .
C3 C 0.22048(13) 0.48132(10) -0.20299(7) 0.0232(6) Uani 1 1 d . . .
H3A H 0.2333 0.4409 -0.2010 0.028 Uiso 1 1 calc R . .
C4 C 0.25470(12) 0.51330(9) -0.17275(6) 0.0196(5) Uani 1 1 d . B .
H4 H 0.3058 0.5098 -0.1751 0.024 Uiso 1 1 calc R . .
C5 C 0.16152(12) 0.49381(10) -0.13363(7) 0.0219(6) Uani 1 1 d . . .
H5 H 0.1471 0.5340 -0.1325 0.026 Uiso 1 1 calc R . .
C6 C 0.14886(14) 0.46722(11) -0.09779(7) 0.0279(6) Uani 1 1 d . . .
H6A H 0.1778 0.4860 -0.0798 0.033 Uiso 1 1 calc R . .
H6B H 0.1000 0.4725 -0.0910 0.033 Uiso 1 1 calc R . .
C7 C 0.28938(12) 0.61065(10) -0.17497(7) 0.0229(6) Uani 1 1 d . B .
H7A H 0.3349 0.5913 -0.1730 0.027 Uiso 1 1 calc R . .
C8 C 0.28750(12) 0.64469(10) -0.20857(7) 0.0231(6) Uani 1 1 d . . .
H8A H 0.2413 0.6628 -0.2108 0.028 Uiso 1 1 calc R . .
C9 C 0.34258(13) 0.69015(10) -0.20694(8) 0.0280(6) Uani 1 1 d . . .
H9 H 0.3885 0.6713 -0.2053 0.034 Uiso 1 1 calc R . .
C10 C 0.33276(14) 0.72526(10) -0.17345(8) 0.0307(7) Uani 1 1 d . . .
H10 H 0.3709 0.7532 -0.1716 0.037 Uiso 1 1 calc R . .
C11 C 0.27893(16) 0.64887(10) -0.14293(7) 0.0313(7) Uani 1 1 d . . .
H11 H 0.2327 0.6672 -0.1445 0.038 Uiso 1 1 calc R A 1
C13 C 0.27004(13) 0.81413(9) -0.17542(7) 0.0224(6) Uani 1 1 d . . .
H13A H 0.3184 0.8279 -0.1778 0.027 Uiso 1 1 calc R . .
C14 C 0.22682(12) 0.83446(10) -0.20668(6) 0.0216(6) Uani 1 1 d . . .
H14 H 0.1804 0.8164 -0.2061 0.026 Uiso 1 1 calc R . .
C15 C 0.21952(12) 0.89770(10) -0.20356(6) 0.0203(6) Uani 1 1 d . . .
H15A H 0.2664 0.9150 -0.2047 0.024 Uiso 1 1 calc R . .
C16 C 0.18725(12) 0.91196(10) -0.16819(6) 0.0207(5) Uani 1 1 d . . .
H16 H 0.1820 0.9535 -0.1664 0.025 Uiso 1 1 calc R . .
C17 C 0.23983(13) 0.83330(10) -0.14015(7) 0.0239(6) Uani 1 1 d . . .
H17A H 0.1945 0.8144 -0.1364 0.029 Uiso 1 1 calc R . .
C18 C 0.28676(14) 0.82048(12) -0.10871(7) 0.0304(7) Uani 1 1 d . . .
H18A H 0.2651 0.8346 -0.0867 0.037 Uiso 1 1 calc R . .
H18B H 0.2922 0.7794 -0.1064 0.037 Uiso 1 1 calc R . .
C19 C 0.06411(12) 0.92145(10) -0.15718(6) 0.0213(6) Uani 1 1 d . . .
H19 H 0.0800 0.9610 -0.1542 0.026 Uiso 1 1 calc R . .
C20 C 0.01134(12) 0.91824(11) -0.18711(6) 0.0218(6) Uani 1 1 d . . .
H20 H -0.0006 0.8781 -0.1915 0.026 Uiso 1 1 calc R . .
C21 C -0.05316(13) 0.94973(10) -0.17636(7) 0.0227(6) Uani 1 1 d . . .
H21 H -0.0408 0.9900 -0.1728 0.027 Uiso 1 1 calc R . .
C22 C -0.08062(12) 0.92636(10) -0.14114(7) 0.0226(6) Uani 1 1 d . . .
H22A H -0.1218 0.9485 -0.1337 0.027 Uiso 1 1 calc R . .
C23 C 0.03326(12) 0.90035(10) -0.12259(6) 0.0233(6) Uani 1 1 d . . .
H23A H 0.0233 0.8594 -0.1248 0.028 Uiso 1 1 calc R . .
C24 C 0.08142(14) 0.90966(13) -0.09200(7) 0.0306(7) Uani 1 1 d . . .
H24A H 0.1285 0.8985 -0.0991 0.037 Uiso 1 1 calc R . .
H24B H 0.0824 0.9501 -0.0862 0.037 Uiso 1 1 calc R . .
C25 C -0.17018(12) 0.85504(10) -0.13923(6) 0.0202(6) Uani 1 1 d . . .
H25A H -0.1983 0.8897 -0.1358 0.024 Uiso 1 1 calc R . .
C26 C -0.19723(13) 0.82262(10) -0.17062(6) 0.0213(6) Uani 1 1 d . . .
H26 H -0.1666 0.7899 -0.1756 0.026 Uiso 1 1 calc R . .
C27 C -0.26964(12) 0.80224(10) -0.16160(7) 0.0226(6) Uani 1 1 d . . .
H27A H -0.2992 0.8355 -0.1565 0.027 Uiso 1 1 calc R . .
C28 C -0.26642(13) 0.76584(10) -0.12855(7) 0.0251(6) Uani 1 1 d . . .
H28A H -0.3138 0.7524 -0.1226 0.030 Uiso 1 1 calc R . .
C29 C -0.17209(12) 0.81983(10) -0.10543(6) 0.0217(6) Uani 1 1 d . . .
H29 H -0.1382 0.7885 -0.1075 0.026 Uiso 1 1 calc R . .
C30 C -0.15584(13) 0.85415(11) -0.07264(7) 0.0265(6) Uani 1 1 d . . .
H30A H -0.1577 0.8299 -0.0514 0.032 Uiso 1 1 calc R . .
H30B H -0.1088 0.8698 -0.0745 0.032 Uiso 1 1 calc R . .
C31 C -0.25251(12) 0.66457(10) -0.13131(6) 0.0199(6) Uani 1 1 d . . .
H31 H -0.3019 0.6677 -0.1241 0.024 Uiso 1 1 calc R . .
C32 C -0.24706(13) 0.63249(10) -0.16564(7) 0.0232(6) Uani 1 1 d . . .
H32A H -0.1982 0.6331 -0.1739 0.028 Uiso 1 1 calc R . .
C33 C -0.26950(13) 0.57209(10) -0.15999(7) 0.0242(6) Uani 1 1 d . . .
H33A H -0.3185 0.5722 -0.1519 0.029 Uiso 1 1 calc R . .
C34 C -0.22533(13) 0.54666(10) -0.13044(7) 0.0242(6) Uani 1 1 d . . .
H34 H -0.2413 0.5075 -0.1260 0.029 Uiso 1 1 calc R . .
C35 C -0.21093(13) 0.63507(10) -0.10181(6) 0.0234(6) Uani 1 1 d . . .
H35A H -0.1607 0.6370 -0.1076 0.028 Uiso 1 1 calc R . .
C36 C -0.22319(16) 0.66026(12) -0.06602(8) 0.0368(7) Uani 1 1 d . . .
H36A H -0.1977 0.6384 -0.0480 0.044 Uiso 1 1 calc R . .
H36B H -0.2049 0.6990 -0.0657 0.044 Uiso 1 1 calc R . .
C37 C -0.12276(13) 0.49110(10) -0.14267(7) 0.0227(6) Uani 1 1 d . . .
H37 H -0.1573 0.4608 -0.1383 0.027 Uiso 1 1 calc R . .
C38 C -0.09103(12) 0.48384(10) -0.17902(7) 0.0227(6) Uani 1 1 d . . .
H38 H -0.0596 0.5160 -0.1842 0.027 Uiso 1 1 calc R . .
C39 C -0.05029(12) 0.42945(10) -0.17872(7) 0.0257(6) Uani 1 1 d . . .
H39 H -0.0826 0.3981 -0.1731 0.031 Uiso 1 1 calc R . .
C40 C 0.00395(14) 0.43199(10) -0.15002(7) 0.0271(6) Uani 1 1 d . . .
H40 H 0.0305 0.3961 -0.1499 0.033 Uiso 1 1 calc R . .
C41 C -0.06774(13) 0.49016(10) -0.11361(7) 0.0254(6) Uani 1 1 d . . .
H41 H -0.0375 0.5237 -0.1165 0.030 Uiso 1 1 calc R . .
C42 C -0.09724(15) 0.49040(11) -0.07671(8) 0.0320(7) Uani 1 1 d . . .
H42A H -0.0594 0.4900 -0.0592 0.038 Uiso 1 1 calc R . .
H42B H -0.1246 0.5249 -0.0730 0.038 Uiso 1 1 calc R . .
O1 O 0.04928(9) 0.47679(7) -0.15867(5) 0.0248(4) Uani 1 1 d . . .
O2 O 0.11053(9) 0.45355(8) -0.22651(5) 0.0281(4) Uani 1 1 d . . .
H2 H 0.1309 0.4585 -0.2459 0.042 Uiso 1 1 calc R . .
O3 O 0.24351(9) 0.50168(8) -0.23633(4) 0.0262(4) Uani 1 1 d . . .
H3 H 0.2803 0.4854 -0.2420 0.039 Uiso 1 1 calc R . .
O4 O 0.23455(8) 0.49157(7) -0.13989(5) 0.0220(4) Uani 1 1 d . . .
O5 O 0.16461(10) 0.40838(8) -0.09832(5) 0.0323(5) Uani 1 1 d . . .
H5A H 0.2044 0.4032 -0.0902 0.048 Uiso 1 1 calc R . .
O6 O 0.23615(8) 0.57026(7) -0.17632(5) 0.0221(4) Uani 1 1 d . . .
O7 O 0.29917(10) 0.60983(7) -0.23891(5) 0.0298(5) Uani 1 1 d . . .
H7 H 0.2943 0.6289 -0.2574 0.045 Uiso 1 1 calc R . .
O8 O 0.34274(10) 0.72410(8) -0.23738(5) 0.0344(5) Uani 1 1 d . . .
H8 H 0.3094 0.7153 -0.2504 0.052 Uiso 1 1 calc R . .
O9 O 0.33218(11) 0.69133(8) -0.14299(5) 0.0369(5) Uani 1 1 d . B .
C12 C 0.2847(2) 0.61719(13) -0.10822(8) 0.0505(9) Uani 1 1 d . B 1
H12A H 0.2446 0.5920 -0.1054 0.061 Uiso 1 1 calc R B 1
H12B H 0.2847 0.6440 -0.0882 0.061 Uiso 1 1 calc R B 1
O10 O 0.3518(2) 0.58268(15) -0.10772(10) 0.0349(10) Uani 0.50 1 d P B 1
H10A H 0.3829 0.6004 -0.1183 0.052 Uiso 1 1 calc R B 1
O10' O 0.2429(3) 0.6578(3) -0.08016(16) 0.0707(18) Uani 0.50 1 d P C 2
O11 O 0.26882(8) 0.75393(7) -0.17692(5) 0.0235(4) Uani 1 1 d . . .
O12 O 0.26111(10) 0.82058(8) -0.23866(5) 0.0282(4) Uani 1 1 d . . .
H12 H 0.2372 0.8311 -0.2560 0.042 Uiso 1 1 calc R . .
O13 O 0.17895(9) 0.91924(7) -0.23199(5) 0.0250(4) Uani 1 1 d . . .
H13 H 0.1866 0.9537 -0.2343 0.038 Uiso 1 1 calc R . .
O14 O 0.22958(9) 0.89308(7) -0.14016(4) 0.0220(4) Uani 1 1 d . . .
O15 O 0.35331(9) 0.84574(8) -0.11283(5) 0.0311(5) Uani 1 1 d . . .
H15 H 0.3544 0.8763 -0.1018 0.047 Uiso 1 1 calc R . .
O16 O 0.12106(8) 0.88680(7) -0.16676(5) 0.0201(4) Uani 1 1 d . . .
O17 O 0.03986(9) 0.94189(8) -0.21878(5) 0.0263(4) Uani 1 1 d . . .
H17 H 0.0215 0.9269 -0.2365 0.039 Uiso 1 1 calc R . .
O18 O -0.10490(9) 0.94676(7) -0.20257(5) 0.0248(4) Uani 1 1 d . . .
H18 H -0.1345 0.9229 -0.1966 0.037 Uiso 1 1 calc R . .
O19 O -0.02990(9) 0.92981(7) -0.11466(5) 0.0245(4) Uani 1 1 d . . .
O20 O 0.06195(11) 0.87902(9) -0.06145(5) 0.0398(5) Uani 1 1 d . . .
H20A H 0.0973 0.8661 -0.0516 0.060 Uiso 1 1 calc R . .
O21 O -0.10035(8) 0.87017(7) -0.14698(5) 0.0224(4) Uani 1 1 d . . .
O22 O -0.19990(9) 0.85817(7) -0.20069(5) 0.0243(4) Uani 1 1 d . . .
H22 H -0.1613 0.8732 -0.2037 0.036 Uiso 1 1 calc R . .
O23 O -0.29920(10) 0.77196(8) -0.19008(5) 0.0315(5) Uani 1 1 d . . .
H23 H -0.3258 0.7930 -0.2015 0.047 Uiso 1 1 calc R . .
O24 O -0.24023(8) 0.79689(7) -0.10015(4) 0.0229(4) Uani 1 1 d . . .
O25 O -0.20480(11) 0.89881(8) -0.06922(5) 0.0363(5) Uani 1 1 d . . .
H25 H -0.1838 0.9293 -0.0667 0.055 Uiso 1 1 calc R . .
O26 O -0.22388(9) 0.71933(7) -0.13632(5) 0.0228(4) Uani 1 1 d . . .
O27 O -0.29006(10) 0.65776(8) -0.19210(5) 0.0311(5) Uani 1 1 d . . .
H27 H -0.2850 0.6927 -0.1916 0.047 Uiso 1 1 calc R . .
O28 O -0.26543(9) 0.54031(7) -0.19097(5) 0.0265(4) Uani 1 1 d . . .
H28 H -0.2256 0.5269 -0.1930 0.040 Uiso 1 1 calc R . .
O29 O -0.23171(9) 0.57725(7) -0.09890(5) 0.0268(4) Uani 1 1 d . . .
O30 O -0.29344(12) 0.66141(10) -0.05686(6) 0.0470(6) Uani 1 1 d . . .
H30 H -0.3075 0.6947 -0.0569 0.071 Uiso 1 1 calc R . .
O31 O -0.15638(9) 0.54492(7) -0.14215(5) 0.0241(4) Uani 1 1 d . . .
O32 O -0.14403(9) 0.48150(8) -0.20473(5) 0.0270(4) Uani 1 1 d . . .
H32 H -0.1742 0.5056 -0.2000 0.040 Uiso 1 1 calc R . .
O33 O -0.02104(9) 0.41930(8) -0.21227(5) 0.0292(5) Uani 1 1 d . . .
H33 H -0.0243 0.3851 -0.2171 0.044 Uiso 1 1 calc R . .
O34 O -0.02558(9) 0.43996(7) -0.11675(5) 0.0287(5) Uani 1 1 d . . .
O35 O -0.13983(10) 0.44274(8) -0.07181(5) 0.0313(5) Uani 1 1 d . . .
H35 H -0.1156 0.4136 -0.0724 0.047 Uiso 1 1 calc R . .
C44 C -0.0524(2) 0.67575(18) -0.01132(17) 0.1090(19) Uani 1 1 d D D .
H44A H -0.0934 0.6950 -0.0016 0.131 Uiso 1 1 calc R . .
H44B H -0.0591 0.6691 -0.0370 0.131 Uiso 1 1 calc R . .
C45 C 0.0049(2) 0.77241(15) -0.00590(11) 0.0558(10) Uani 1 1 d . D .
H45A H -0.0404 0.7813 0.0047 0.067 Uiso 1 1 calc R . .
H45B H 0.0039 0.7842 -0.0310 0.067 Uiso 1 1 calc R . .
C43 C -0.0369(2) 0.61771(18) 0.00971(10) 0.0867(15) Uani 1 1 d D . .
C46 C 0.0606(2) 0.80375(14) 0.01337(9) 0.0645(12) Uani 1 1 d D . .
N1 N 0.01765(17) 0.71112(11) -0.00368(8) 0.0557(9) Uani 1 1 d D . .
Cu1 Cu 0.05592(2) 0.700390(19) 0.049092(13) 0.03113(11) Uani 0.70 1 d PD D 1
N2 N 0.0000(3) 0.62806(16) 0.04490(10) 0.0732(15) Uani 0.70 1 d PDU D 1
H2B H 0.0292 0.5984 0.0490 0.088 Uiso 0.70 1 calc PR D 1
H2C H -0.0325 0.6279 0.0626 0.088 Uiso 0.70 1 calc PR D 1
N3 N 0.07389(17) 0.78252(14) 0.04991(9) 0.0358(9) Uani 0.70 1 d PDU D 1
H3B H 0.0452 0.7999 0.0659 0.043 Uiso 0.70 1 calc PR D 1
H3C H 0.1188 0.7895 0.0564 0.043 Uiso 0.70 1 calc PR D 1
O37 O 0.08849(13) 0.68649(11) 0.09748(7) 0.0312(7) Uani 0.70 1 d PDU D 1
O38 O -0.0556(2) 0.73111(19) 0.08451(13) 0.0731(12) Uani 0.70 1 d PDU D 1
Cu1' Cu 0.00846(8) 0.69917(5) 0.04724(3) 0.0450(3) Uani 0.30 1 d PD D 2
N2' N 0.0130(4) 0.6148(2) 0.04011(19) 0.058(3) Uani 0.30 1 d PDU D 2
H2'A H 0.0560 0.6022 0.0336 0.070 Uiso 0.30 1 calc PR D 2
H2'B H -0.0035 0.5947 0.0591 0.070 Uiso 0.30 1 calc PR D 2
N3' N 0.0290(5) 0.7818(3) 0.04782(17) 0.059(3) Uani 0.30 1 d PDU D 2
H3'A H -0.0112 0.8010 0.0522 0.070 Uiso 0.30 1 calc PR D 2
H3'B H 0.0588 0.7893 0.0662 0.070 Uiso 0.30 1 calc PR D 2
O37' O -0.0113(4) 0.6924(4) 0.09855(19) 0.062(2) Uani 0.30 1 d PDU D 2
O38' O 0.1282(4) 0.6793(4) 0.0605(3) 0.073(2) Uani 0.30 1 d PDU D 2
C47 C 0.07288(18) 0.69010(13) -0.02583(9) 0.0437(9) Uani 1 1 d . D .
H47A H 0.0835 0.6513 -0.0184 0.052 Uiso 1 1 calc R . .
H47B H 0.1145 0.7130 -0.0213 0.052 Uiso 1 1 calc R . .
C48 C 0.05932(17) 0.68986(12) -0.06522(9) 0.0402(8) Uani 1 1 d . . .
C49 C 0.0324(3) 0.64225(16) -0.08241(11) 0.0691(13) Uani 1 1 d . D .
H49A H 0.0228 0.6092 -0.0693 0.083 Uiso 1 1 calc R . .
C50 C 0.0199(3) 0.64389(17) -0.11857(12) 0.0790(14) Uani 1 1 d . . .
H50A H -0.0003 0.6120 -0.1294 0.095 Uiso 1 1 calc R D .
C51 C 0.03510(17) 0.68898(13) -0.13928(9) 0.0416(8) Uani 1 1 d . D .
C52 C 0.06279(18) 0.73466(14) -0.12256(9) 0.0462(9) Uani 1 1 d . . .
H52A H 0.0741 0.7668 -0.1362 0.055 Uiso 1 1 calc R D .
C53 C 0.07488(17) 0.73539(13) -0.08641(9) 0.0434(8) Uani 1 1 d . D .
H53A H 0.0943 0.7679 -0.0759 0.052 Uiso 1 1 calc R . .
C54 C 0.02164(17) 0.68811(13) -0.17963(9) 0.0463(9) Uani 1 1 d D . .
C55 C 0.0656(4) 0.6427(4) -0.1950(2) 0.264(4) Uani 1 1 d DU D .
H55A H 0.1143 0.6522 -0.1917 0.396 Uiso 1 1 calc R . .
H55B H 0.0558 0.6389 -0.2203 0.396 Uiso 1 1 calc R . .
H55C H 0.0556 0.6073 -0.1830 0.396 Uiso 1 1 calc R . .
C56 C -0.0537(3) 0.6739(5) -0.18691(19) 0.165(4) Uani 1 1 d DU D .
H56A H -0.0830 0.7047 -0.1789 0.247 Uiso 1 1 calc R . .
H56B H -0.0661 0.6396 -0.1742 0.247 Uiso 1 1 calc R . .
H56C H -0.0603 0.6681 -0.2124 0.247 Uiso 1 1 calc R . .
C57 C 0.0127(6) 0.7478(3) -0.1949(3) 0.102(3) Uani 0.60 1 d PDU D 1
H57D H -0.0186 0.7693 -0.1797 0.153 Uiso 0.60 1 calc PR D 1
H57E H -0.0066 0.7454 -0.2188 0.153 Uiso 0.60 1 calc PR D 1
H57F H 0.0576 0.7665 -0.1959 0.153 Uiso 0.60 1 calc PR D 1
C57' C 0.0676(5) 0.7298(4) -0.1990(3) 0.068(3) Uani 0.40 1 d PDU D 2
H57D H 0.0587 0.7275 -0.2245 0.102 Uiso 0.40 1 calc PR D 2
H57E H 0.1160 0.7209 -0.1944 0.102 Uiso 0.40 1 calc PR D 2
H57F H 0.0576 0.7678 -0.1906 0.102 Uiso 0.40 1 calc PR D 2
Cl1 Cl 0.09438(8) 0.5000 0.0000 0.0611(4) Uani 1 2 d S . .
O43 O 0.1294(3) 0.5470(2) 0.00680(15) 0.145(2) Uani 1 1 d U . .
O44 O 0.0500(2) 0.4940(3) 0.02972(10) 0.141(2) Uani 1 1 d U . .
Cl2 Cl 0.52682(10) 0.61074(9) -0.12579(7) 0.0702(6) Uani 0.50 1 d PDU E 1
O39 O 0.4856(3) 0.6348(3) -0.10041(17) 0.106(2) Uani 0.60 1 d PDU E 1
O40 O 0.5720(3) 0.6558(3) -0.1333(3) 0.117(3) Uani 0.60 1 d PDU E 1
O41 O 0.4808(4) 0.6021(3) -0.15311(18) 0.122(2) Uani 0.60 1 d PDU E 1
O42 O 0.5663(2) 0.56260(19) -0.11761(13) 0.0611(13) Uani 0.60 1 d PDU E 1
Cl21 Cl 0.5302(2) 0.59201(19) -0.10409(13) 0.0645(13) Uani 0.20 1 d PDU F 2
O42' O 0.5444(7) 0.5662(6) -0.1363(4) 0.250 Uiso 0.40 1 d PD F 2
O41' O 0.4987(7) 0.6027(6) -0.0722(2) 0.152(5) Uiso 0.40 1 d PD F 2
Cl22 Cl 0.4788(5) 0.6227(4) -0.1209(2) 0.089(3) Uani 0.10 1 d PDU G 3
O40' O 0.4443(4) 0.5713(4) -0.1254(3) 0.099(3) Uiso 0.40 1 d PD G 3
O39' O 0.5247(9) 0.6636(5) -0.1286(5) 0.251(11) Uiso 0.40 1 d PD G 3
Cl23 Cl 0.49706(19) 0.5990(2) -0.10978(14) 0.0509(12) Uani 0.20 1 d P H 4
Cl3 Cl 0.28128(16) 0.73354(11) -0.02541(6) 0.1284(9) Uani 0.50 1 d PDU I 1
O45 O 0.2305(3) 0.7258(4) -0.05283(16) 0.100(2) Uani 0.50 1 d PDU I 1
O46 O 0.3485(2) 0.7179(4) -0.04714(13) 0.089(3) Uani 0.50 1 d PD I 1
O47 O 0.2303(6) 0.7277(6) 0.0049(2) 0.150(5) Uani 0.25 1 d PDU I 1
O48 O 0.2846(6) 0.7947(3) -0.0158(3) 0.078(3) Uani 0.25 1 d PDU I 1
O48' O 0.3056(4) 0.7685(4) -0.0224(2) 0.0359(18) Uiso 0.25 1 d P J 2
O47' O 0.2618(4) 0.7714(3) -0.0103(2) 0.0315(17) Uiso 0.25 1 d P K 2
O1W O -0.5876(2) 0.45691(18) 0.23979(12) 0.1054(13) Uani 1 1 d DU . .
H1W H -0.5454 0.4498 0.2378 0.158 Uiso 1 1 calc R . .
C1W C -0.6086(3) 0.4559(3) 0.28075(17) 0.0969(17) Uani 1 1 d DU . .
H1W1 H -0.5717 0.4382 0.2945 0.145 Uiso 1 1 calc R . .
H1W2 H -0.6513 0.4345 0.2837 0.145 Uiso 1 1 calc R . .
H1W3 H -0.6156 0.4943 0.2891 0.145 Uiso 1 1 calc R . .
O2W O -0.13760(19) 0.00090(12) 0.06071(9) 0.0847(10) Uani 1 1 d U . .
O3W O 0.06580(17) 0.0000 0.0000 0.0538(10) Uani 1 2 d S . .
O4W O -0.03760(13) 0.06470(12) 0.02662(7) 0.0574(7) Uani 1 1 d . . .
O5W O -0.35503(16) 0.44680(12) 0.05099(9) 0.0710(9) Uani 1 1 d . . .
O6W O -0.24853(15) 0.52130(12) 0.03497(10) 0.0749(10) Uani 1 1 d . . .
O7W O -0.39827(17) 0.16635(14) 0.21980(15) 0.1121(17) Uani 1 1 d . . .
O8W O 0.19081(16) 0.12283(14) 0.02875(9) 0.0765(9) Uani 1 1 d . . .
O9W O 0.4611(2) 0.8041(2) -0.21092(11) 0.0478(11) Uani 0.50 1 d P . .
O10W O 0.17948(18) 0.69011(18) 0.03620(9) 0.0338(10) Uani 0.50 1 d P L 1
O11W O 0.5594(3) 0.6893(2) -0.21345(19) 0.0780(19) Uani 0.50 1 d P . .
O12W O -0.1334(3) 0.0975(2) -0.02262(15) 0.0624(16) Uani 0.50 1 d P . .
O13W O -0.2724(3) 0.1151(2) -0.01213(14) 0.0582(15) Uani 0.50 1 d P . .
O14W O 0.0201(5) 0.7309(4) 0.1536(2) 0.052(2) Uani 0.25 1 d PU M 1
O15W O -0.0267(5) 0.7066(4) 0.1330(3) 0.047(2) Uani 0.25 1 d PU N 2
O16W O -0.4893(7) 0.4037(5) 0.2032(3) 0.074(3) Uani 0.25 1 d PU . .
O17W O -0.0937(5) 0.1237(4) -0.0276(3) 0.053(2) Uani 0.25 1 d PU . .
O18W O 0.5486(5) 0.7164(5) -0.2130(3) 0.060(3) Uani 0.25 1 d PU . .
O19W O -0.2204(6) 0.0567(6) -0.0059(3) 0.075(3) Uani 0.25 1 d PU . .
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 C1 C2 108.35(19) . . ?
O1 C1 C5 108.8(2) . . ?
C2 C1 C5 111.7(2) . . ?
O2 C2 C3 109.8(2) . . ?
O2 C2 C1 109.54(19) . . ?
C3 C2 C1 109.1(2) . . ?
O3 C3 C2 111.2(2) . . ?
O3 C3 C4 110.78(19) . . ?
C2 C3 C4 109.2(2) . . ?
O4 C4 O6 111.71(18) . . ?
O4 C4 C3 110.85(19) . . ?
O6 C4 C3 107.40(18) . . ?
O4 C5 C6 106.93(19) . . ?
O4 C5 C1 111.40(19) . . ?
C6 C5 C1 112.6(2) . . ?
O5 C6 C5 111.3(2) . . ?
O6 C7 C8 108.6(2) . . ?
O6 C7 C11 109.8(2) . . ?
C8 C7 C11 109.9(2) . . ?
O7 C8 C7 110.8(2) . . ?
O7 C8 C9 109.5(2) . . ?
C7 C8 C9 109.4(2) . . ?
O8 C9 C8 112.3(2) . . ?
O8 C9 C10 111.1(2) . . ?
C8 C9 C10 109.6(2) . . ?
O9 C10 O11 110.2(2) . . ?
O9 C10 C9 111.2(2) . . ?
O11 C10 C9 107.2(2) . . ?
O9 C11 C12 107.3(2) . . ?
O9 C11 C7 108.8(2) . . ?
C12 C11 C7 112.1(2) . . ?
O11 C13 C17 109.12(19) . . ?
O11 C13 C14 106.16(19) . . ?
C17 C13 C14 111.6(2) . . ?
O12 C14 C15 109.99(19) . . ?
O12 C14 C13 109.02(19) . . ?
C15 C14 C13 107.87(19) . . ?
O13 C15 C16 110.74(19) . . ?
O13 C15 C14 110.53(19) . . ?
C16 C15 C14 109.28(19) . . ?
O14 C16 O16 111.28(18) . . ?
O14 C16 C15 110.37(19) . . ?
O16 C16 C15 108.23(19) . . ?
O14 C17 C13 110.48(19) . . ?
O14 C17 C18 106.3(2) . . ?
C13 C17 C18 112.9(2) . . ?
O15 C18 C17 111.6(2) . . ?
O16 C19 C23 109.28(19) . . ?
O16 C19 C20 107.63(19) . . ?
C23 C19 C20 110.8(2) . . ?
O17 C20 C21 110.3(2) . . ?
O17 C20 C19 109.78(19) . . ?
C21 C20 C19 109.3(2) . . ?
O18 C21 C20 112.0(2) . . ?
O18 C21 C22 109.96(19) . . ?
C20 C21 C22 109.8(2) . . ?
O19 C22 O21 110.90(19) . . ?
O19 C22 C21 110.56(19) . . ?
O21 C22 C21 107.7(2) . . ?
O19 C23 C24 107.3(2) . . ?
O19 C23 C19 110.50(19) . . ?
C24 C23 C19 111.5(2) . . ?
O20 C24 C23 112.5(2) . . ?
O21 C25 C26 107.32(19) . . ?
O21 C25 C29 109.40(19) . . ?
C26 C25 C29 111.41(19) . . ?
O22 C26 C25 109.53(19) . . ?
O22 C26 C27 109.62(19) . . ?
C25 C26 C27 107.96(19) . . ?
O23 C27 C28 110.3(2) . . ?
O23 C27 C26 111.5(2) . . ?
C28 C27 C26 109.1(2) . . ?
O24 C28 O26 111.3(2) . . ?
O24 C28 C27 109.9(2) . . ?
O26 C28 C27 107.6(2) . . ?
O24 C29 C30 106.38(19) . . ?
O24 C29 C25 110.24(19) . . ?
C30 C29 C25 112.3(2) . . ?
O25 C30 C29 109.7(2) . . ?
O26 C31 C32 108.80(19) . . ?
O26 C31 C35 107.96(18) . . ?
C32 C31 C35 110.56(19) . . ?
O27 C32 C31 110.10(19) . . ?
O27 C32 C33 109.2(2) . . ?
C31 C32 C33 109.9(2) . . ?
O28 C33 C32 112.4(2) . . ?
O28 C33 C34 111.3(2) . . ?
C32 C33 C34 108.5(2) . . ?
O29 C34 O31 111.4(2) . . ?
O29 C34 C33 111.3(2) . . ?
O31 C34 C33 108.3(2) . . ?
O29 C35 C36 105.7(2) . . ?
O29 C35 C31 110.18(19) . . ?
C36 C35 C31 112.6(2) . . ?
O30 C36 C35 112.5(2) . . ?
O31 C37 C38 107.36(19) . . ?
O31 C37 C41 108.61(19) . . ?
C38 C37 C41 111.4(2) . . ?
O32 C38 C37 109.31(19) . . ?
O32 C38 C39 110.5(2) . . ?
C37 C38 C39 107.6(2) . . ?
O33 C39 C40 111.8(2) . . ?
O33 C39 C38 110.5(2) . . ?
C40 C39 C38 109.5(2) . . ?
O34 C40 O1 111.0(2) . . ?
O34 C40 C39 111.4(2) . . ?
O1 C40 C39 107.2(2) . . ?
O34 C41 C42 107.0(2) . . ?
O34 C41 C37 110.22(19) . . ?
C42 C41 C37 113.4(2) . . ?
O35 C42 C41 109.8(2) . . ?
C40 O1 C1 118.96(18) . . ?
C4 O4 C5 114.02(18) . . ?
C4 O6 C7 117.81(17) . . ?
C10 O9 C11 114.2(2) . . ?
C11 C12 O10 109.9(3) . . ?
C10 O11 C13 117.56(18) . . ?
C16 O14 C17 113.35(18) . . ?
C16 O16 C19 117.74(17) . . ?
C22 O19 C23 114.74(18) . . ?
C22 O21 C25 117.64(18) . . ?
C28 O24 C29 115.30(18) . . ?
C28 O26 C31 117.54(18) . . ?
C34 O29 C35 114.15(18) . . ?
C34 O31 C37 117.40(18) . . ?
C40 O34 C41 114.63(19) . . ?
C43 C44 N1 101.6(3) . . ?
N1 C45 C46 110.0(3) . . ?
N2' C43 N2 16.8(3) . . ?
N2' C43 C44 122.2(4) . . ?
N2 C43 C44 111.9(4) . . ?
N3 C46 C45 113.7(3) . . ?
N3 C46 N3' 33.6(4) . . ?
C45 C46 N3' 87.3(4) . . ?
C47 N1 C45 115.6(3) . . ?
C47 N1 C44 109.6(3) . . ?
C45 N1 C44 111.2(3) . . ?
C47 N1 Cu1' 125.8(2) . . ?
C45 N1 Cu1' 100.6(2) . . ?
C44 N1 Cu1' 91.3(3) . . ?
C47 N1 Cu1 103.8(2) . . ?
C45 N1 Cu1 103.2(2) . . ?
C44 N1 Cu1 113.1(3) . . ?
Cu1' N1 Cu1 25.56(6) . . ?
O37 Cu1 N3 95.49(12) . . ?
O37 Cu1 N2 95.75(14) . . ?
N3 Cu1 N2 157.68(18) . . ?
O37 Cu1 N1 176.83(11) . . ?
N3 Cu1 N1 87.56(12) . . ?
N2 Cu1 N1 81.09(14) . . ?
O37 Cu1 O38 80.79(13) . . ?
N3 Cu1 O38 82.10(14) . . ?
N2 Cu1 O38 80.75(17) . . ?
N1 Cu1 O38 98.81(13) . . ?
C43 N2 Cu1 116.9(3) . . ?
C46 N3 Cu1 106.8(2) . . ?
N1 Cu1' O37' 173.1(3) . . ?
N1 Cu1' N3' 81.3(2) . . ?
O37' Cu1' N3' 96.2(3) . . ?
N1 Cu1' N2' 90.6(2) . . ?
O37' Cu1' N2' 93.3(3) . . ?
N3' Cu1' N2' 164.5(4) . . ?
N1 Cu1' O38' 98.3(3) . . ?
O37' Cu1' O38' 88.1(3) . . ?
N3' Cu1' O38' 90.0(4) . . ?
N2' Cu1' O38' 78.0(3) . . ?
C43 N2' Cu1' 91.6(3) . . ?
C46 N3' Cu1' 113.9(4) . . ?
N1 C47 C48 116.1(3) . . ?
C53 C48 C49 116.7(3) . . ?
C53 C48 C47 121.9(3) . . ?
C49 C48 C47 121.4(3) . . ?
C50 C49 C48 119.7(3) . . ?
C51 C50 C49 123.3(4) . . ?
C50 C51 C52 116.7(3) . . ?
C50 C51 C54 121.2(3) . . ?
C52 C51 C54 122.1(3) . . ?
C51 C52 C53 122.1(3) . . ?
C48 C53 C52 121.5(3) . . ?
C55 C54 C57' 87.3(6) . . ?
C55 C54 C56 108.4(6) . . ?
C57' C54 C56 128.3(6) . . ?
C55 C54 C57 125.9(6) . . ?
C57' C54 C57 44.4(6) . . ?
C56 C54 C57 91.7(6) . . ?
C55 C54 C51 107.1(4) . . ?
C57' C54 C51 111.5(5) . . ?
C56 C54 C51 110.0(4) . . ?
C57 C54 C51 112.0(4) . . ?
O43 Cl1 O43 118.9(5) 4_565 . ?
O43 Cl1 O44 104.0(3) 4_565 4_565 ?
O43 Cl1 O44 112.0(4) . 4_565 ?
O43 Cl1 O44 112.0(4) 4_565 . ?
O43 Cl1 O44 104.0(3) . . ?
O44 Cl1 O44 105.4(4) 4_565 . ?
O39 Cl2 O41 101.9(4) . . ?
O39 Cl2 O42 120.2(4) . . ?
O41 Cl2 O42 113.1(4) . . ?
O39 Cl2 O40 100.5(4) . . ?
O41 Cl2 O40 111.4(5) . . ?
O42 Cl2 O40 109.0(3) . . ?
O41' Cl21 O42' 159.5(10) . . ?
O39' Cl22 O40' 156.2(12) . . ?
O45 Cl3 O48 109.1(6) . . ?
O45 Cl3 O47 94.8(5) . . ?
O48 Cl3 O47 86.3(7) . . ?
O45 Cl3 O46 99.2(4) . . ?
O48 Cl3 O46 108.5(6) . . ?
O47 Cl3 O46 154.7(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
C1 O1 1.441(3) . ?
C1 C2 1.523(4) . ?
C1 C5 1.524(4) . ?
C2 O2 1.434(3) . ?
C2 C3 1.507(3) . ?
C3 O3 1.422(3) . ?
C3 C4 1.526(3) . ?
C4 O4 1.401(3) . ?
C4 O6 1.414(3) . ?
C5 O4 1.439(3) . ?
C5 C6 1.516(4) . ?
C6 O5 1.438(3) . ?
C7 O6 1.415(3) . ?
C7 C8 1.508(4) . ?
C7 C11 1.529(4) . ?
C8 O7 1.435(3) . ?
C8 C9 1.525(3) . ?
C9 O8 1.407(3) . ?
C9 C10 1.530(4) . ?
C10 O9 1.407(3) . ?
C10 O11 1.424(3) . ?
C11 O9 1.448(3) . ?
C11 C12 1.518(4) . ?
C13 O11 1.439(3) . ?
C13 C17 1.526(4) . ?
C13 C14 1.528(3) . ?
C14 O12 1.418(3) . ?
C14 C15 1.521(3) . ?
C15 O13 1.428(3) . ?
C15 C16 1.515(3) . ?
C16 O14 1.414(3) . ?
C16 O16 1.420(3) . ?
C17 O14 1.442(3) . ?
C17 C18 1.528(4) . ?
C18 O15 1.434(3) . ?
C19 O16 1.428(3) . ?
C19 C23 1.523(3) . ?
C19 C20 1.527(3) . ?
C20 O17 1.434(3) . ?
C20 C21 1.516(3) . ?
C21 O18 1.412(3) . ?
C21 C22 1.538(4) . ?
C22 O19 1.406(3) . ?
C22 O21 1.413(3) . ?
C23 O19 1.445(3) . ?
C23 C24 1.503(4) . ?
C24 O20 1.417(3) . ?
C25 O21 1.433(3) . ?
C25 C26 1.510(3) . ?
C25 C29 1.529(3) . ?
C26 O22 1.419(3) . ?
C26 C27 1.526(3) . ?
C27 O23 1.418(3) . ?
C27 C28 1.522(4) . ?
C28 O24 1.400(3) . ?
C28 O26 1.415(3) . ?
C29 O24 1.446(3) . ?
C29 C30 1.519(4) . ?
C30 O25 1.435(3) . ?
C31 O26 1.434(3) . ?
C31 C32 1.510(3) . ?
C31 C35 1.546(3) . ?
C32 O27 1.435(3) . ?
C32 C33 1.522(3) . ?
C33 O28 1.397(3) . ?
C33 C34 1.533(4) . ?
C34 O29 1.403(3) . ?
C34 O31 1.411(3) . ?
C35 O29 1.443(3) . ?
C35 C36 1.499(4) . ?
C36 O30 1.407(4) . ?
C37 O31 1.442(3) . ?
C37 C38 1.515(4) . ?
C37 C41 1.532(4) . ?
C38 O32 1.416(3) . ?
C38 C39 1.521(3) . ?
C39 O33 1.409(3) . ?
C39 C40 1.513(4) . ?
C40 O34 1.395(3) . ?
C40 O1 1.423(3) . ?
C41 O34 1.457(3) . ?
C41 C42 1.507(4) . ?
C42 O35 1.419(3) . ?
C12 O10 1.541(5) . ?
C44 C43 1.626(6) . ?
C44 N1 1.627(6) . ?
C45 N1 1.487(4) . ?
C45 C46 1.504(6) . ?
C43 N2' 1.504(7) . ?
C43 N2 1.530(5) . ?
C46 N3 1.493(4) . ?
C46 N3' 1.531(7) . ?
N1 C47 1.450(5) . ?
N1 Cu1' 1.952(3) . ?
N1 Cu1 2.143(3) . ?
Cu1 O37 1.962(3) . ?
Cu1 N3 1.992(3) . ?
Cu1 N2 2.046(4) . ?
Cu1 O38 2.649(4) . ?
Cu1' O37' 1.982(7) . ?
Cu1' N3' 2.014(7) . ?
Cu1' N2' 2.035(6) . ?
Cu1' O38' 2.426(8) . ?
C47 C48 1.511(5) . ?
C48 C53 1.384(4) . ?
C48 C49 1.410(5) . ?
C49 C50 1.388(6) . ?
C50 C51 1.364(5) . ?
C51 C52 1.370(5) . ?
C51 C54 1.546(5) . ?
C52 C53 1.385(5) . ?
C54 C55 1.497(8) . ?
C54 C57' 1.524(9) . ?
C54 C56 1.527(7) . ?
C54 C57 1.548(8) . ?
Cl1 O43 1.337(5) 4_565 ?
Cl1 O43 1.337(5) . ?
Cl1 O44 1.423(4) 4_565 ?
Cl1 O44 1.423(4) . ?
Cl2 O39 1.375(6) . ?
Cl2 O41 1.381(7) . ?
Cl2 O42 1.416(5) . ?
Cl2 O40 1.417(7) . ?
Cl21 O41' 1.375(10) . ?
Cl21 O42' 1.390(13) . ?
Cl22 O39' 1.354(14) . ?
Cl22 O40' 1.410(11) . ?
Cl3 O45 1.442(6) . ?
Cl3 O48 1.506(7) . ?
Cl3 O47 1.520(8) . ?
Cl3 O46 1.585(5) . ?
O1W C1W 1.600(7) . ?
