#------------------------------------------------------------------------------
#$Date: 2018-07-12 00:31:41 +0300 (Thu, 12 Jul 2018) $
#$Revision: 208980 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/14/7101466.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_7101466
loop_
_publ_author_name
'Fritsky, Igor O.'
'Kozłowski, Henryk'
'Kanderal, Olga M.'
'Haukka, Matti'
'Świątek-Kozłowska, Jolanta'
'Gumienna-Kontecka, Elżbieta'
'Meyer, Franc'
_publ_section_title
;
 Efficient stabilization of copper(III) in tetraaza pseudo-macrocyclic
 oxime-and-hydrazide ligands with adjustable cavity size
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   39
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              4125
_journal_page_last               4127
_journal_paper_doi               10.1039/b608236j
_journal_year                    2006
_chemical_formula_sum            'C33 H42 Cu N4 O8.5 P'
_chemical_formula_weight         725.22
_chemical_name_common
;
tetraphenylphosphonium (N,N'-bis(2-Hydroxyiminopropionyl)
propane-1,3-diamine)-cuprate(ii) tetrahemyhydrate
;
_chemical_name_systematic
;
tetraphenylphosphonium (N,N'-bis(2-Hydroxyiminopropionyl)
propane-1,3-diamine)-cuprate(II) tetrahemyhydrate
;
_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                78.2820(10)
_cell_angle_beta                 85.7610(10)
_cell_angle_gamma                68.6370(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2410(6)
_cell_length_b                   12.6521(7)
_cell_length_c                   13.0200(7)
_cell_measurement_temperature    190(2)
_cell_volume                     1688.56(16)
_computing_cell_refinement       'Bruker SAINT'
_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      190(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       omega-scan
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9960
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.752
_exptl_crystal_colour            'carrot red'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0392P)²+1.3015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                7857
_reflns_number_total             9960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608236j.txt
_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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33 H42 Cu N4 O8.50 P'
_cod_database_code               7101466
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
Cu1 Cu 0.44290(2) 0.136034(19) 0.918530(18) 0.02019(7) Uani 1 1 d .
P1 P 0.32027(4) 0.37288(4) 0.42927(4) 0.02090(10) Uani 1 1 d .
O1 O 0.19548(13) 0.27871(12) 0.99514(12) 0.0282(3) Uani 1 1 d .
O2 O 0.22957(13) 0.10600(13) 0.70377(12) 0.0291(3) Uani 1 1 d .
O3 O 0.80446(12) 0.04086(12) 1.00409(11) 0.0248(3) Uani 1 1 d .
O4 O 0.38980(13) 0.27210(12) 1.08412(12) 0.0264(3) Uani 1 1 d .
O1W O 0.02438(16) 0.89309(14) 0.90869(14) 0.0319(3) Uani 1 1 d .
O2W O 0.02431(16) 0.02907(15) 0.70010(16) 0.0345(4) Uani 1 1 d .
O3W O 0.3923(2) 0.4864(2) 0.9675(2) 0.0488(5) Uani 1 1 d .
O4W O 0.1360(3) 0.6399(2) 0.9336(2) 0.0667(7) Uani 1 1 d .
O5W O -0.0121(5) 0.4921(4) 0.9571(4) 0.0741(15) Uani 0.50 1 d P
N1 N 0.25836(15) 0.21271(13) 0.92262(13) 0.0219(3) Uani 1 1 d .
N2 N 0.40273(15) 0.08939(14) 0.79918(13) 0.0230(3) Uani 1 1 d .
N3 N 0.62401(14) 0.05972(14) 0.91779(13) 0.0226(3) Uani 1 1 d .
N4 N 0.48031(14) 0.19701(13) 1.03267(13) 0.0211(3) Uani 1 1 d .
C1 C 0.05379(18) 0.2429(2) 0.84234(19) 0.0317(4) Uani 1 1 d .
H1A H 0.0206 0.1804 0.8669 0.048 Uiso 1 1 calc R
H1B H 0.0309 0.2757 0.7685 0.048 Uiso 1 1 calc R
H1C H 0.0166 0.3033 0.8843 0.048 Uiso 1 1 calc R
C2 C 0.19487(17) 0.19641(16) 0.85347(16) 0.0231(4) Uani 1 1 d .
C3 C 0.27984(18) 0.12415(16) 0.77772(15) 0.0224(4) Uani 1 1 d .
C4 C 0.49690(18) 0.02433(17) 0.72999(16) 0.0248(4) Uani 1 1 d .
H4A H 0.4637 0.0499 0.6573 0.030 Uiso 1 1 calc R
H4B H 0.5105 -0.0589 0.7518 0.030 Uiso 1 1 calc R
C5 C 0.62377(18) 0.04127(17) 0.73276(15) 0.0236(4) Uani 1 1 d .
H5A H 0.6805 0.0035 0.6786 0.028 Uiso 1 1 calc R
H5B H 0.6082 0.1250 0.7135 0.028 Uiso 1 1 calc R
C6 C 0.69352(17) -0.00556(16) 0.83738(16) 0.0235(4) Uani 1 1 d .
H6A H 0.7035 -0.0879 0.8606 0.028 Uiso 1 1 calc R
H6B H 0.7799 -0.0011 0.8286 0.028 Uiso 1 1 calc R
C7 C 0.68554(16) 0.07946(14) 0.98972(15) 0.0192(3) Uani 1 1 d .
C8 C 0.59918(17) 0.15988(15) 1.05824(15) 0.0200(3) Uani 1 1 d .
C9 C 0.64950(19) 0.19302(18) 1.14422(17) 0.0280(4) Uani 1 1 d .
H9A H 0.6909 0.2485 1.1143 0.042 Uiso 1 1 calc R
H9B H 0.7119 0.1240 1.1854 0.042 Uiso 1 1 calc R
H9C H 0.5789 0.2284 1.1897 0.042 Uiso 1 1 calc R
C10 C 0.28943(18) 0.39339(15) 0.56244(15) 0.0232(4) Uani 1 1 d .
C11 C 0.1642(2) 0.44268(19) 0.59602(18) 0.0339(5) Uani 1 1 d .
H11 H 0.0949 0.4566 0.5513 0.041 Uiso 1 1 calc R
C12 C 0.1410(2) 0.47122(19) 0.6943(2) 0.0400(5) Uani 1 1 d .
H12 H 0.0556 0.5053 0.7170 0.048 Uiso 1 1 calc R
C13 C 0.2415(3) 0.4505(2) 0.75993(19) 0.0405(6) Uani 1 1 d .
H13 H 0.2252 0.4718 0.8269 0.049 Uiso 1 1 calc R
C14 C 0.3652(3) 0.3989(2) 0.72806(19) 0.0377(5) Uani 1 1 d .
H14 H 0.4339 0.3827 0.7742 0.045 Uiso 1 1 calc R
C15 C 0.3905(2) 0.37037(17) 0.62964(17) 0.0274(4) Uani 1 1 d .
H15 H 0.4761 0.3353 0.6080 0.033 Uiso 1 1 calc R
C16 C 0.21756(17) 0.30537(16) 0.39367(16) 0.0228(4) Uani 1 1 d .
C17 C 0.1675(2) 0.23970(18) 0.47139(18) 0.0303(4) Uani 1 1 d .
H17 H 0.1857 0.2322 0.5432 0.036 Uiso 1 1 calc R
C18 C 0.0908(2) 0.18531(19) 0.4432(2) 0.0347(5) Uani 1 1 d .
H18 H 0.0560 0.1409 0.4958 0.042 Uiso 1 1 calc R
C19 C 0.0649(2) 0.19571(18) 0.33861(19) 0.0327(5) Uani 1 1 d .
H19 H 0.0124 0.1585 0.3197 0.039 Uiso 1 1 calc R
C20 C 0.1152(2) 0.26024(19) 0.26149(18) 0.0308(4) Uani 1 1 d .
H20 H 0.0972 0.2671 0.1898 0.037 Uiso 1 1 calc R
C21 C 0.19184(19) 0.31499(18) 0.28836(17) 0.0278(4) Uani 1 1 d .
H21 H 0.2267 0.3589 0.2352 0.033 Uiso 1 1 calc R
C22 C 0.29339(18) 0.51164(16) 0.34640(16) 0.0237(4) Uani 1 1 d .
C23 C 0.2325(2) 0.61235(17) 0.38646(18) 0.0298(4) Uani 1 1 d .
H23 H 0.2065 0.6075 0.4578 0.036 Uiso 1 1 calc R
C24 C 0.2100(2) 0.71989(18) 0.32194(19) 0.0340(5) Uani 1 1 d .
H24 H 0.1686 0.7886 0.3491 0.041 Uiso 1 1 calc R
C25 C 0.2479(2) 0.72624(19) 0.21852(19) 0.0334(5) Uani 1 1 d .
H25 H 0.2318 0.7996 0.1743 0.040 Uiso 1 1 calc R
C26 C 0.3091(2) 0.6268(2) 0.17849(19) 0.0354(5) Uani 1 1 d .
H26 H 0.3347 0.6324 0.1070 0.042 Uiso 1 1 calc R
C27 C 0.3333(2) 0.51903(18) 0.24201(18) 0.0314(4) Uani 1 1 d .
H27 H 0.3767 0.4508 0.2147 0.038 Uiso 1 1 calc R
C28 C 0.48423(17) 0.28472(16) 0.41795(16) 0.0222(4) Uani 1 1 d .
C29 C 0.52054(18) 0.16467(16) 0.43862(16) 0.0250(4) Uani 1 1 d .
H29 H 0.4578 0.1297 0.4527 0.030 Uiso 1 1 calc R
C30 C 0.6494(2) 0.09668(17) 0.43848(18) 0.0297(4) Uani 1 1 d .
H30 H 0.6749 0.0148 0.4525 0.036 Uiso 1 1 calc R
C31 C 0.74070(19) 0.14743(19) 0.41813(18) 0.0312(4) Uani 1 1 d .
H31 H 0.8287 0.1003 0.4191 0.037 Uiso 1 1 calc R
C32 C 0.7049(2) 0.2664(2) 0.3964(2) 0.0353(5) Uani 1 1 d .
H32 H 0.7681 0.3008 0.3812 0.042 Uiso 1 1 calc R
C33 C 0.5764(2) 0.33575(18) 0.39680(19) 0.0317(5) Uani 1 1 d .
H33 H 0.5516 0.4175 0.3827 0.038 Uiso 1 1 calc R
H1O H 0.267(4) 0.286(3) 1.030(3) 0.080(11) Uiso 1 1 d .
H5O1 H 0.077(3) 0.912(3) 0.938(3) 0.069(11) Uiso 1 1 d .
H5O2 H -0.039(3) 0.929(3) 0.933(3) 0.057(10) Uiso 1 1 d .
H6O1 H 0.019(3) -0.007(3) 0.758(3) 0.057(10) Uiso 1 1 d .
H6O2 H 0.079(3) 0.056(3) 0.701(3) 0.068(11) Uiso 1 1 d .
H7O1 H 0.387(3) 0.426(3) 0.997(3) 0.061(11) Uiso 1 1 d .
H7O2 H 0.408(7) 0.500(7) 0.985(6) 0.17(4) Uiso 1 1 d .
H8O1 H 0.1961 0.5987 0.9488 0.25(4) Uiso 1 1 d .
H8O2 H 0.109(3) 0.695(3) 0.929(3) 0.049(10) Uiso 1 1 d .
H9O1 H 0.0668 0.4276 0.9675 0.22(6) Uiso 0.50 1 d P
H9O2 H 0.0046 0.5430 0.9713 0.050 Uiso 0.50 1 d P
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'
P P 0.1023 0.0942 '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
N2 Cu1 N3 98.54(7) . .
N2 Cu1 N4 174.98(7) . .
N3 Cu1 N4 83.01(7) . .
N2 Cu1 N1 82.38(7) . .
N3 Cu1 N1 178.74(7) . .
N4 Cu1 N1 96.14(7) . .
N2 Cu1 N3 93.76(6) . 2_657
N3 Cu1 N3 97.76(5) . 2_657
N4 Cu1 N3 90.74(6) . 2_657
N1 Cu1 N3 81.30(5) . 2_657
N2 Cu1 Cu1 98.11(5) . 2_657
N3 Cu1 Cu1 64.99(5) . 2_657
N4 Cu1 Cu1 86.87(5) . 2_657
N1 Cu1 Cu1 114.07(5) . 2_657
N3 Cu1 Cu1 32.77(3) 2_657 2_657
C28 P1 C10 108.72(9) . .
C28 P1 C22 108.27(9) . .
C10 P1 C22 108.26(9) . .
C28 P1 C16 110.61(8) . .
C10 P1 C16 109.68(9) . .
C22 P1 C16 111.23(9) . .
N1 O1 H1O 102(2) . .
H5O1 O1W H5O2 100(3) . .
H6O1 O2W H6O2 108(3) . .
H7O1 O3W H7O2 114(10) . .
H8O1 O4W H8O2 136(3) . .
O5W O5W H9O1 84.7(5) 2_567 .
O5W O5W H9O2 49.5(4) 2_567 .
H9O1 O5W H9O2 103.8(5) . .
C2 N1 O1 119.95(16) . .
C2 N1 Cu1 115.99(13) . .
O1 N1 Cu1 124.04(12) . .
C3 N2 C4 119.58(16) . .
C3 N2 Cu1 115.53(13) . .
C4 N2 Cu1 124.83(12) . .
C7 N3 C6 120.95(15) . .
C7 N3 Cu1 114.83(12) . .
C6 N3 Cu1 123.87(12) . .
C8 N4 O4 121.16(16) . .
C8 N4 Cu1 115.17(12) . .
O4 N4 Cu1 123.67(12) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C1 126.08(19) . .
N1 C2 C3 112.90(16) . .
C1 C2 C3 121.01(18) . .
O2 C3 N2 127.73(19) . .
O2 C3 C2 119.15(17) . .
N2 C3 C2 113.11(16) . .
N2 C4 C5 111.60(15) . .
N2 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
N2 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C6 C5 C4 115.45(17) . .
C6 C5 H5A 108.4 . .
C4 C5 H5A 108.4 . .
C6 C5 H5B 108.4 . .
C4 C5 H5B 108.4 . .
H5A C5 H5B 107.5 . .
N3 C6 C5 111.39(15) . .
N3 C6 H6A 109.3 . .
C5 C6 H6A 109.3 . .
N3 C6 H6B 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
O3 C7 N3 126.88(17) . .
O3 C7 C8 119.35(16) . .
N3 C7 C8 113.75(15) . .
N4 C8 C9 124.51(17) . .
N4 C8 C7 113.18(16) . .
C9 C8 C7 122.29(16) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C15 119.60(19) . .
C11 C10 P1 119.91(16) . .
C15 C10 P1 120.20(16) . .
C12 C11 C10 120.0(2) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.3(2) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 119.9(2) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 120.7(2) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.7 . .
C14 C15 C10 119.5(2) . .
C14 C15 H15 120.2 . .
C10 C15 H15 120.2 . .
C21 C16 C17 119.97(18) . .
C21 C16 P1 120.09(15) . .
C17 C16 P1 119.90(15) . .
C18 C17 C16 119.6(2) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C19 C18 C17 120.2(2) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 120.18(19) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C19 C20 C21 120.3(2) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C20 C21 C16 119.7(2) . .
C20 C21 H21 120.1 . .
C16 C21 H21 120.1 . .
C23 C22 C27 119.82(18) . .
C23 C22 P1 119.98(16) . .
C27 C22 P1 120.20(15) . .
C24 C23 C22 120.0(2) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C25 C24 C23 119.7(2) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 120.6(2) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C25 C26 C27 120.4(2) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C26 C27 C22 119.4(2) . .
C26 C27 H27 120.3 . .
C22 C27 H27 120.3 . .
C33 C28 C29 120.19(17) . .
C33 C28 P1 119.81(14) . .
C29 C28 P1 119.79(14) . .
C30 C29 C28 119.35(18) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
C31 C30 C29 120.36(18) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C32 120.39(19) . .
C30 C31 H31 119.8 . .
C32 C31 H31 119.8 . .
C31 C32 C33 120.0(2) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C28 119.67(19) . .
C32 C33 H33 120.2 . .
C28 C33 H33 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.9072(16) .
Cu1 N3 1.9094(15) .
Cu1 N4 1.9429(16) .
Cu1 N1 1.9457(15) .
Cu1 N3 3.1965(17) 2_657
Cu1 Cu1 3.4949(5) 2_657
P1 C28 1.7865(19) .
P1 C10 1.795(2) .
P1 C22 1.7972(19) .
P1 C16 1.7989(19) .
O1 N1 1.371(2) .
O1 H1O 0.99(4) .
O2 C3 1.251(2) .
O3 C7 1.259(2) .
O4 N4 1.3565(19) .
O1W H5O1 0.85(4) .
O1W H5O2 0.77(3) .
O2W H6O1 0.81(3) .
O2W H6O2 0.81(4) .
O3W H7O1 0.80(4) .
O3W H7O2 0.40(7) .
O4W H8O1 0.699(3) .
O4W H8O2 0.64(3) .
O5W O5W 1.240(10) 2_567
O5W H9O1 0.957(5) .
O5W H9O2 0.792(5) .
N1 C2 1.281(3) .
N2 C3 1.321(2) .
N2 C4 1.461(2) .
N3 C7 1.317(2) .
N3 C6 1.466(2) .
N4 C8 1.289(2) .
C1 C2 1.484(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.520(3) .
C4 C5 1.521(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.521(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.515(2) .
C8 C9 1.485(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.393(3) .
C10 C15 1.394(3) .
C11 C12 1.381(3) .
C11 H11 0.9500 .
C12 C13 1.382(4) .
C12 H12 0.9500 .
C13 C14 1.376(4) .
C13 H13 0.9500 .
C14 C15 1.383(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C21 1.394(3) .
C16 C17 1.395(3) .
C17 C18 1.391(3) .
C17 H17 0.9500 .
C18 C19 1.383(3) .
C18 H18 0.9500 .
C19 C20 1.384(3) .
C19 H19 0.9500 .
C20 C21 1.386(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.395(3) .
C22 C27 1.395(3) .
C23 C24 1.392(3) .
C23 H23 0.9500 .
C24 C25 1.377(3) .
C24 H24 0.9500 .
C25 C26 1.382(3) .
C25 H25 0.9500 .
C26 C27 1.387(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.392(3) .
C28 C29 1.395(3) .
C29 C30 1.390(3) .
C29 H29 0.9500 .
C30 C31 1.380(3) .
C30 H30 0.9500 .
C31 C32 1.382(3) .
C31 H31 0.9500 .
C32 C33 1.390(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
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
O1 H1O O4 0.99(4) 1.54(4) 2.514(2) 169(3)
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
N2 Cu1 N1 C2 2.79(14) .
N3 Cu1 N1 C2 -134(3) .
N4 Cu1 N1 C2 177.97(14) .
N3 Cu1 N1 C2 -92.22(14) 2_657
Cu1 Cu1 N1 C2 -92.73(14) 2_657
N2 Cu1 N1 O1 -178.76(15) .
N3 Cu1 N1 O1 44(3) .
N4 Cu1 N1 O1 -3.59(15) .
N3 Cu1 N1 O1 86.23(14) 2_657
Cu1 Cu1 N1 O1 85.72(14) 2_657
N3 Cu1 N2 C3 177.39(14) .
N4 Cu1 N2 C3 -74.9(8) .
N1 Cu1 N2 C3 -1.74(14) .
N3 Cu1 N2 C3 78.95(14) 2_657
Cu1 Cu1 N2 C3 111.62(13) 2_657
N3 Cu1 N2 C4 -5.45(17) .
N4 Cu1 N2 C4 102.3(7) .
N1 Cu1 N2 C4 175.42(16) .
N3 Cu1 N2 C4 -103.89(15) 2_657
Cu1 Cu1 N2 C4 -71.22(15) 2_657
N2 Cu1 N3 C7 176.46(14) .
N4 Cu1 N3 C7 1.27(14) .
N1 Cu1 N3 C7 -46(3) .
N3 Cu1 N3 C7 -88.53(14) 2_657
Cu1 Cu1 N3 C7 -88.53(14) 2_657
N2 Cu1 N3 C6 3.17(16) .
N4 Cu1 N3 C6 -172.02(16) .
N1 Cu1 N3 C6 140(3) .
N3 Cu1 N3 C6 98.19(15) 2_657
Cu1 Cu1 N3 C6 98.19(15) 2_657
N2 Cu1 N4 C8 -110.5(7) .
N3 Cu1 N4 C8 -2.11(14) .
N1 Cu1 N4 C8 176.96(14) .
N3 Cu1 N4 C8 95.62(14) 2_657
Cu1 Cu1 N4 C8 63.07(13) 2_657
N2 Cu1 N4 O4 70.3(8) .
N3 Cu1 N4 O4 178.72(15) .
N1 Cu1 N4 O4 -2.22(15) .
N3 Cu1 N4 O4 -83.55(14) 2_657
Cu1 Cu1 N4 O4 -116.11(14) 2_657
O1 N1 C2 C1 -0.2(3) .
Cu1 N1 C2 C1 178.36(16) .
O1 N1 C2 C3 178.39(15) .
Cu1 N1 C2 C3 -3.1(2) .
C4 N2 C3 O2 1.9(3) .
Cu1 N2 C3 O2 179.23(16) .
C4 N2 C3 C2 -176.71(16) .
Cu1 N2 C3 C2 0.6(2) .
N1 C2 C3 O2 -177.10(17) .
C1 C2 C3 O2 1.5(3) .
N1 C2 C3 N2 1.7(2) .
C1 C2 C3 N2 -179.72(17) .
C3 N2 C4 C5 152.58(17) .
Cu1 N2 C4 C5 -24.5(2) .
N2 C4 C5 C6 65.0(2) .
C7 N3 C6 C5 -144.16(17) .
Cu1 N3 C6 C5 28.7(2) .
C4 C5 C6 N3 -67.4(2) .
C6 N3 C7 O3 -5.3(3) .
Cu1 N3 C7 O3 -178.84(15) .
C6 N3 C7 C8 173.14(16) .
Cu1 N3 C7 C8 -0.4(2) .
O4 N4 C8 C9 0.4(3) .
Cu1 N4 C8 C9 -178.84(15) .
O4 N4 C8 C7 -178.41(15) .
Cu1 N4 C8 C7 2.4(2) .
O3 C7 C8 N4 177.25(16) .
N3 C7 C8 N4 -1.4(2) .
O3 C7 C8 C9 -1.6(3) .
N3 C7 C8 C9 179.85(17) .
C28 P1 C10 C11 -169.30(16) .
C22 P1 C10 C11 73.29(18) .
C16 P1 C10 C11 -48.24(19) .
C28 P1 C10 C15 16.76(18) .
C22 P1 C10 C15 -100.64(16) .
C16 P1 C10 C15 137.83(16) .
C15 C10 C11 C12 1.7(3) .
P1 C10 C11 C12 -172.26(17) .
C10 C11 C12 C13 -0.4(4) .
C11 C12 C13 C14 -1.4(4) .
C12 C13 C14 C15 1.8(3) .
C13 C14 C15 C10 -0.5(3) .
C11 C10 C15 C14 -1.3(3) .
P1 C10 C15 C14 172.67(16) .
C28 P1 C16 C21 -81.57(17) .
C10 P1 C16 C21 158.51(15) .
C22 P1 C16 C21 38.79(18) .
C28 P1 C16 C17 96.01(17) .
C10 P1 C16 C17 -23.90(18) .
C22 P1 C16 C17 -143.63(16) .
C21 C16 C17 C18 -0.8(3) .
P1 C16 C17 C18 -178.38(16) .
C16 C17 C18 C19 0.4(3) .
C17 C18 C19 C20 0.0(3) .
C18 C19 C20 C21 -0.1(3) .
C19 C20 C21 C16 -0.3(3) .
C17 C16 C21 C20 0.8(3) .
P1 C16 C21 C20 178.35(15) .
C28 P1 C22 C23 -129.83(17) .
C10 P1 C22 C23 -12.14(19) .
C16 P1 C22 C23 108.43(17) .
C28 P1 C22 C27 50.12(19) .
C10 P1 C22 C27 167.81(16) .
C16 P1 C22 C27 -71.61(18) .
C27 C22 C23 C24 1.0(3) .
P1 C22 C23 C24 -179.05(16) .
C22 C23 C24 C25 0.1(3) .
C23 C24 C25 C26 -0.6(3) .
C24 C25 C26 C27 0.0(3) .
C25 C26 C27 C22 1.1(3) .
C23 C22 C27 C26 -1.6(3) .
P1 C22 C27 C26 178.47(17) .
C10 P1 C28 C33 -87.25(19) .
C22 P1 C28 C33 30.2(2) .
C16 P1 C28 C33 152.26(17) .
C10 P1 C28 C29 87.62(17) .
C22 P1 C28 C29 -154.98(16) .
C16 P1 C28 C29 -32.87(19) .
C33 C28 C29 C30 0.4(3) .
P1 C28 C29 C30 -174.47(16) .
C28 C29 C30 C31 0.0(3) .
C29 C30 C31 C32 -0.8(3) .
C30 C31 C32 C33 1.1(4) .
C31 C32 C33 C28 -0.7(4) .
C29 C28 C33 C32 0.0(3) .
P1 C28 C33 C32 174.82(18) .
