#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:52:57 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105558.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_7105558
loop_
_publ_author_name
'Wang, Qingming'
'Lu, Liping'
'Yuan, Caixia'
'Pei, Kai'
'Liu, Zhiwei'
'Guo, Maolin'
'Zhu, Miaoli'
_publ_section_title
;
 Potent inhibition of protein tyrosine phosphatase 1B by copper
 complexes: implications for copper toxicity in biological systems.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3547
_journal_page_last               3549
_journal_paper_doi               10.1039/b925603b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C42 H60 Cu2 N4 O16 P4, 4(H2 O)'
_chemical_formula_sum            'C42 H68 Cu2 N4 O20 P4'
_chemical_formula_weight         1199.96
_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-97
_cell_angle_alpha                105.683(5)
_cell_angle_beta                 101.778(6)
_cell_angle_gamma                104.361(5)
_cell_formula_units_Z            1
_cell_length_a                   9.871(3)
_cell_length_b                   11.180(4)
_cell_length_c                   14.456(5)
_cell_measurement_reflns_used    1779
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      2.8
_cell_volume                     1423.7(8)
_computing_cell_refinement       'SAINT (Bruker,2000)'
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector, Bruker'
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7266
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_correction_T_min  0.7676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0632
_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)+(0.0870P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                2756
_reflns_number_total             4922
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b925603b.txt
_cod_data_source_block           wqm_zp1
_cod_original_cell_volume        1423.6(8)
_cod_database_code               7105558
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 0.05416(7) 0.18118(6) 0.43176(5) 0.0419(3) Uani 1 1 d . . .
N1 N 0.1527(5) 0.2685(4) 0.5814(3) 0.0443(12) Uani 1 1 d . A .
H1 H 0.1407 0.3489 0.5987 0.053 Uiso 1 1 d R . .
N2 N 0.2174(5) 0.2869(4) 0.3927(3) 0.0408(11) Uani 1 1 d . B .
H2 H 0.2085 0.3681 0.4023 0.049 Uiso 1 1 d R . .
O1 O -0.1203(4) 0.0983(4) 0.4641(3) 0.0517(10) Uani 1 1 d . . .
O2 O 0.1507(4) 0.0221(3) 0.4103(3) 0.0507(10) Uani 1 1 d . . .
O3 O -0.2055(4) 0.1901(4) 0.6081(3) 0.0592(12) Uani 1 1 d . . .
O4 O 0.0564(5) 0.4514(4) 0.7008(3) 0.0606(12) Uani 1 1 d . A .
H4 H 0.0839 0.5317 0.7253 0.091 Uiso 1 1 calc R . .
O5 O -0.0722(4) 0.1316(4) 0.2939(3) 0.0543(11) Uani 1 1 d . . .
O6 O -0.0304(5) 0.3205(4) 0.2247(3) 0.0706(13) Uani 1 1 d . . .
O7 O -0.0446(5) 0.0950(4) 0.1221(3) 0.0613(12) Uani 1 1 d . . .
O8 O 0.4160(6) 0.1299(7) 0.2509(5) 0.105(2) Uani 1 1 d . B .
H8 H 0.4680 0.0942 0.2241 0.157 Uiso 1 1 calc R . .
P1 P -0.11039(16) 0.10356(14) 0.57032(12) 0.0443(4) Uani 1 1 d . . .
P2 P -0.00153(17) 0.19843(14) 0.22908(12) 0.0468(4) Uani 1 1 d . B .
C1 C 0.3134(6) 0.2922(6) 0.6131(5) 0.0521(16) Uani 1 1 d . . .
H1A H 0.3311 0.2084 0.5984 0.063 Uiso 1 1 calc R . .
H1B H 0.3512 0.3368 0.6852 0.063 Uiso 1 1 calc R . .
C2 C 0.3942(7) 0.3727(6) 0.5618(5) 0.0581(17) Uani 1 1 d . . .
H2A H 0.4982 0.3986 0.5943 0.070 Uiso 1 1 calc R . .
H2B H 0.3675 0.4520 0.5703 0.070 Uiso 1 1 calc R . .
C3 C 0.3648(6) 0.3031(6) 0.4518(4) 0.0505(15) Uani 1 1 d . . .
H3A H 0.4363 0.3524 0.4273 0.061 Uiso 1 1 calc R . .
H3B H 0.3765 0.2173 0.4421 0.061 Uiso 1 1 calc R . .
C4 C 0.0802(6) 0.1949(5) 0.6408(4) 0.0398(13) Uani 1 1 d . . .
H4A H 0.1279 0.1285 0.6448 0.048 Uiso 1 1 calc R A .
C5 C 0.1043(6) 0.2776(5) 0.7486(4) 0.0448(14) Uani 1 1 d . A .
C6 C 0.0878(6) 0.4001(6) 0.7743(5) 0.0466(14) Uani 1 1 d . . .
C7 C 0.1045(7) 0.4666(7) 0.8748(5) 0.0655(19) Uani 1 1 d . A .
H7 H 0.0938 0.5494 0.8928 0.079 Uiso 1 1 calc R . .
C8 C 0.1361(9) 0.4126(7) 0.9466(5) 0.077(2) Uani 1 1 d . . .
H8A H 0.1483 0.4587 1.0134 0.093 Uiso 1 1 calc R A .
C9 C 0.1501(10) 0.2896(8) 0.9203(6) 0.089(3) Uani 1 1 d . A .
H9 H 0.1695 0.2514 0.9691 0.107 Uiso 1 1 calc R . .
C10 C 0.1357(7) 0.2239(6) 0.8235(5) 0.0620(18) Uani 1 1 d . . .
H10 H 0.1469 0.1412 0.8067 0.074 Uiso 1 1 calc R A .
C11A C -0.271(2) 0.1656(19) 0.6875(17) 0.045(5) Uani 0.34 1 d PDU A 1
H11A H -0.2287 0.1124 0.7200 0.032 Uiso 0.34 1 d PR A 1
H11B H -0.2647 0.2468 0.7368 0.032 Uiso 0.34 1 d PR A 1
C12A C -0.421(3) 0.089(5) 0.618(4) 0.23(2) Uani 0.34 1 d PDU A 1
H12A H -0.4380 -0.0039 0.6006 0.163 Uiso 0.34 1 d PR A 1
H12B H -0.4305 0.1114 0.5577 0.163 Uiso 0.34 1 d PR A 1
H12C H -0.4920 0.1117 0.6495 0.163 Uiso 0.34 1 d PR A 1
C11B C -0.322(3) 0.146(2) 0.6450(17) 0.149(8) Uani 0.66 1 d PDU A -1
H11C H -0.4138 0.1299 0.5960 0.149 Uiso 0.66 1 d PR A -1
H11D H -0.3221 0.0643 0.6558 0.149 Uiso 0.66 1 d PR A -1
C12B C -0.300(3) 0.241(3) 0.7470(17) 0.230(11) Uani 0.66 1 d PDU A -1
H12D H -0.2286 0.2363 0.8010 0.230 Uiso 0.66 1 d PR A -1
H12E H -0.3936 0.2218 0.7594 0.230 Uiso 0.66 1 d PR A -1
H12F H -0.2720 0.3273 0.7428 0.230 Uiso 0.66 1 d PR A -1
C13 C 0.1910(6) 0.2235(6) 0.2822(4) 0.0467(15) Uani 1 1 d . . .
H13 H 0.1983 0.1355 0.2738 0.056 Uiso 1 1 calc R B .
C14 C 0.2979(7) 0.2843(7) 0.2376(4) 0.0585(17) Uani 1 1 d . B .
C15 C 0.4127(8) 0.2349(9) 0.2235(6) 0.077(2) Uani 1 1 d . . .
C16 C 0.5181(10) 0.2947(11) 0.1850(7) 0.107(3) Uani 1 1 d U B .
H16 H 0.5954 0.2630 0.1782 0.129 Uiso 1 1 calc R . .
C17 C 0.5077(11) 0.3980(12) 0.1579(7) 0.104(3) Uani 1 1 d U . .
H17 H 0.5735 0.4319 0.1264 0.125 Uiso 1 1 calc R B .
C18 C 0.4042(11) 0.4557(9) 0.1748(6) 0.098(3) Uani 1 1 d U B .
H18 H 0.4050 0.5322 0.1606 0.118 Uiso 1 1 calc R . .
C19 C 0.2974(8) 0.3984(8) 0.2135(5) 0.080(2) Uani 1 1 d . . .
H19 H 0.2249 0.4356 0.2236 0.096 Uiso 1 1 calc R B .
C20A C -0.140(2) 0.0906(19) 0.0286(15) 0.083(6) Uani 0.50(2) 1 d PDU B 1
H20A H -0.1223 0.0372 -0.0297 0.083 Uiso 0.50(2) 1 calc PR B 1
H20B H -0.1289 0.1779 0.0252 0.083 Uiso 0.50(2) 1 calc PR B 1
C21A C -0.289(2) 0.029(3) 0.037(2) 0.138(10) Uani 0.50(2) 1 d PDU B 1
H21A H -0.3020 -0.0613 0.0306 0.138 Uiso 0.50(2) 1 calc PR B 1
H21B H -0.3624 0.0334 -0.0155 0.138 Uiso 0.50(2) 1 calc PR B 1
H21C H -0.2967 0.0748 0.1010 0.138 Uiso 0.50(2) 1 calc PR B 1
O9A O 0.2166(7) 0.5670(6) 0.4599(5) 0.076(3) Uani 0.723(13) 1 d P C 1
H9A H 0.2320 0.6532 0.4769 0.076 Uiso 0.723(13) 1 d PR C 1
H9C H 0.1629 0.5282 0.3988 0.076 Uiso 0.723(13) 1 d PR C 1
C20B C -0.073(2) 0.129(3) 0.041(2) 0.121(9) Uani 0.50(2) 1 d PDU B 2
H20C H -0.0306 0.0835 -0.0067 0.121 Uiso 0.50(2) 1 calc PR B 2
H20D H -0.0219 0.2222 0.0602 0.121 Uiso 0.50(2) 1 calc PR B 2
C21B C -0.229(3) 0.104(3) -0.013(2) 0.172(13) Uani 0.50(2) 1 d PDU B 2
H21D H -0.2816 0.0117 -0.0352 0.172 Uiso 0.50(2) 1 calc PR B 2
H21E H -0.2341 0.1332 -0.0696 0.172 Uiso 0.50(2) 1 calc PR B 2
H21F H -0.2730 0.1509 0.0320 0.172 Uiso 0.50(2) 1 calc PR B 2
O9B O 0.199(2) 0.6279(17) 0.5494(14) 0.080(8) Uani 0.277(13) 1 d P C 2
H9B H 0.2344 0.5985 0.5024 0.080 Uiso 0.277(13) 1 d PR C 2
H9D H 0.2342 0.6078 0.5998 0.080 Uiso 0.277(13) 1 d PR C 2
O10 O 0.6311(10) 0.0243(10) 0.2572(9) 0.221(4) Uani 1 1 d U . .
H10B H 0.7034 0.0591 0.2387 0.331 Uiso 1 1 d R . .
H10A H 0.6619 0.0334 0.3191 0.331 Uiso 1 1 d R . .
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
_geom_angle_publ_flag
O1 Cu1 O5 87.10(16) . . ?
O1 Cu1 N2 170.67(16) . . ?
O5 Cu1 N2 88.38(17) . . ?
O1 Cu1 N1 87.71(17) . . ?
O5 Cu1 N1 163.80(17) . . ?
N2 Cu1 N1 94.43(17) . . ?
O1 Cu1 O2 99.81(15) . . ?
O5 Cu1 O2 99.31(16) . . ?
N2 Cu1 O2 88.98(16) . . ?
N1 Cu1 O2 96.70(16) . . ?
C1 N1 C4 109.7(4) . . ?
C1 N1 Cu1 115.0(3) . . ?
C4 N1 Cu1 111.7(3) . . ?
C1 N1 H1 106.3 . . ?
C4 N1 H1 107.0 . . ?
Cu1 N1 H1 106.6 . . ?
C3 N2 C13 112.5(4) . . ?
C3 N2 Cu1 114.2(3) . . ?
C13 N2 Cu1 107.3(3) . . ?
C3 N2 H2 107.9 . . ?
C13 N2 H2 107.1 . . ?
Cu1 N2 H2 107.5 . . ?
P1 O1 Cu1 119.6(2) . . ?
P1 O2 Cu1 130.8(2) 2_556 . ?
C11B O3 P1 123.6(11) . . ?
C11A O3 P1 117.8(8) . . ?
C6 O4 H4 109.5 . . ?
P2 O5 Cu1 114.0(2) . . ?
C20B O7 P2 120.7(13) . . ?
C20A O7 P2 128.3(8) . . ?
C15 O8 H8 109.5 . . ?
O2 P1 O1 118.1(2) 2_556 . ?
O2 P1 O3 110.9(2) 2_556 . ?
O1 P1 O3 106.3(2) . . ?
O2 P1 C4 108.5(2) 2_556 . ?
O1 P1 C4 104.9(2) . . ?
O3 P1 C4 107.5(2) . . ?
O6 P2 O5 116.7(3) . . ?
O6 P2 O7 111.5(3) . . ?
O5 P2 O7 107.8(2) . . ?
O6 P2 C13 112.8(3) . . ?
O5 P2 C13 102.2(3) . . ?
O7 P2 C13 104.7(2) . . ?
N1 C1 C2 112.7(5) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C3 114.0(5) . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C2 112.6(5) . . ?
N2 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N1 C4 C5 114.2(4) . . ?
N1 C4 P1 110.0(3) . . ?
C5 C4 P1 114.7(4) . . ?
N1 C4 H4A 105.7 . . ?
C5 C4 H4A 105.7 . . ?
P1 C4 H4A 105.7 . . ?
C6 C5 C10 118.9(5) . . ?
C6 C5 C4 122.7(5) . . ?
C10 C5 C4 118.3(5) . . ?
O4 C6 C5 118.6(5) . . ?
O4 C6 C7 122.5(5) . . ?
C5 C6 C7 118.9(6) . . ?
C8 C7 C6 121.1(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.8(7) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C5 121.2(6) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
O3 C11A C12A 95(3) . . ?
O3 C11A H11A 112.6 . . ?
C12A C11A H11A 111.6 . . ?
O3 C11A H11B 111.6 . . ?
C12A C11A H11B 114.4 . . ?
H11A C11A H11B 110.6 . . ?
O3 C11A H11D 100.1 . . ?
C12A C11A H11D 50.1 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
O3 C11B C12B 109.8(19) . . ?
O3 C11B H11C 109.6 . . ?
C12B C11B H11C 114.8 . . ?
O3 C11B H11D 109.8 . . ?
C12B C11B H11D 104.9 . . ?
H11C C11B H11D 107.7 . . ?
C11B C12B H12E 105.9 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 106.9 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14 C13 N2 116.5(5) . . ?
C14 C13 P2 119.2(5) . . ?
N2 C13 P2 103.6(3) . . ?
C14 C13 H13 105.5 . . ?
N2 C13 H13 105.5 . . ?
P2 C13 H13 105.5 . . ?
C15 C14 C19 117.0(7) . . ?
C15 C14 C13 120.3(7) . . ?
C19 C14 C13 122.6(7) . . ?
O8 C15 C16 122.5(9) . . ?
O8 C15 C14 116.6(7) . . ?
C16 C15 C14 120.9(9) . . ?
C17 C16 C15 119.7(10) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 122.4(10) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 119.0(9) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C18 C19 C14 120.7(9) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
O7 C20A C21A 101.7(15) . . ?
O7 C20A H20A 111.4 . . ?
C21A C20A H20A 111.4 . . ?
O7 C20A H20B 111.4 . . ?
C21A C20A H20B 111.4 . . ?
H20A C20A H20B 109.3 . . ?
H9A O9A H9C 109.7 . . ?
O7 C20B C21B 118(2) . . ?
O7 C20B H20C 107.8 . . ?
C21B C20B H20C 107.8 . . ?
O7 C20B H20D 107.8 . . ?
C21B C20B H20D 107.8 . . ?
H20C C20B H20D 107.1 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
H9B O9B H9D 109.0 . . ?
H10B O10 H10A 108.5 . . ?
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 1.953(4) . ?
Cu1 O5 1.970(4) . ?
Cu1 N2 2.025(4) . ?
Cu1 N1 2.026(5) . ?
Cu1 O2 2.198(4) . ?
N1 C1 1.492(7) . ?
N1 C4 1.507(7) . ?
N1 H1 0.9100 . ?
N2 C3 1.469(7) . ?
N2 C13 1.499(7) . ?
N2 H2 0.9100 . ?
O1 P1 1.502(4) . ?
O2 P1 1.480(4) 2_556 ?
O3 C11B 1.40(3) . ?
O3 C11A 1.48(2) . ?
O3 P1 1.577(4) . ?
O4 C6 1.356(7) . ?
O4 H4 0.8200 . ?
O5 P2 1.520(4) . ?
O6 P2 1.477(4) . ?
O7 C20B 1.33(3) . ?
O7 C20A 1.46(2) . ?
O7 P2 1.559(4) . ?
O8 C15 1.341(10) . ?
O8 H8 0.8200 . ?
P1 O2 1.480(4) 2_556 ?
P1 C4 1.822(5) . ?
P2 C13 1.818(6) . ?
C1 C2 1.498(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.500(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.517(8) . ?
C4 H4A 0.9800 . ?
C5 C6 1.378(8) . ?
C5 C10 1.392(8) . ?
C6 C7 1.396(8) . ?
C7 C8 1.356(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.352(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11A C12A 1.5001(12) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C11B 0.96(3) . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C11B C12B 1.4999(12) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C13 C14 1.466(8) . ?
C13 H13 0.9800 . ?
C14 C15 1.405(10) . ?
C14 C19 1.411(10) . ?
C15 C16 1.390(12) . ?
C16 C17 1.335(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(14) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(10) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20A C21A 1.4998(11) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
O9A H9A 0.8934 . ?
O9A H9C 0.8593 . ?
O9A H9B 0.5834 . ?
C20B C21B 1.5000(12) . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
O9B H9A 1.2403 . ?
O9B H9B 0.8489 . ?
O9B H9D 0.8497 . ?
O10 H10B 0.8540 . ?
O10 H10A 0.8531 . ?
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
N1 H1 O4 0.91 2.06 2.792(6) 136.5 .
N2 H2 O9A 0.91 2.13 3.020(7) 166.5 .
O4 H4 O6 0.82 1.86 2.584(5) 146.0 2_566
O8 H8 O10 0.82 1.99 2.671(11) 140.6 .
O9A H9C O4 0.86 2.44 3.101(7) 134.0 2_566
O9A H9A O3 0.89 2.43 3.147(7) 137.6 2_566
O10 H10B O5 0.85 2.06 2.753(10) 137.9 1_655
O10 H10A O1 0.85 2.47 3.211(12) 145.5 1_655
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 Cu1 N1 C1 148.2(4) . . . . ?
O5 Cu1 N1 C1 -140.4(6) . . . . ?
N2 Cu1 N1 C1 -40.9(4) . . . . ?
O2 Cu1 N1 C1 48.6(4) . . . . ?
O1 Cu1 N1 C4 22.3(3) . . . . ?
O5 Cu1 N1 C4 93.7(7) . . . . ?
N2 Cu1 N1 C4 -166.8(3) . . . . ?
O2 Cu1 N1 C4 -77.3(3) . . . . ?
O5 Cu1 N2 C3 -153.4(4) . . . . ?
N1 Cu1 N2 C3 42.5(4) . . . . ?
O2 Cu1 N2 C3 -54.1(4) . . . . ?
O5 Cu1 N2 C13 -28.1(3) . . . . ?
N1 Cu1 N2 C13 167.9(3) . . . . ?
O2 Cu1 N2 C13 71.3(3) . . . . ?
O5 Cu1 O1 P1 -176.5(3) . . . . ?
N1 Cu1 O1 P1 -11.9(3) . . . . ?
O2 Cu1 O1 P1 84.5(3) . . . . ?
O1 Cu1 O2 P1 -8.5(3) . . . 2_556 ?
O5 Cu1 O2 P1 -97.1(3) . . . 2_556 ?
N2 Cu1 O2 P1 174.7(3) . . . 2_556 ?
N1 Cu1 O2 P1 80.4(3) . . . 2_556 ?
O1 Cu1 O5 P2 167.0(3) . . . . ?
N2 Cu1 O5 P2 -4.8(3) . . . . ?
N1 Cu1 O5 P2 95.5(6) . . . . ?
O2 Cu1 O5 P2 -93.5(3) . . . . ?
Cu1 O1 P1 O2 -120.9(3) . . . 2_556 ?
Cu1 O1 P1 O3 113.9(3) . . . . ?
Cu1 O1 P1 C4 0.1(3) . . . . ?
C11B O3 P1 O2 -6.2(13) . . . 2_556 ?
C11A O3 P1 O2 23.4(10) . . . 2_556 ?
C11B O3 P1 O1 123.3(13) . . . . ?
C11A O3 P1 O1 152.9(9) . . . . ?
C11B O3 P1 C4 -124.7(13) . . . . ?
C11A O3 P1 C4 -95.1(10) . . . . ?
Cu1 O5 P2 O6 -94.1(3) . . . . ?
Cu1 O5 P2 O7 139.6(2) . . . . ?
Cu1 O5 P2 C13 29.5(3) . . . . ?
C20B O7 P2 O6 13.0(13) . . . . ?
C20A O7 P2 O6 -18.1(11) . . . . ?
C20B O7 P2 O5 142.4(12) . . . . ?
C20A O7 P2 O5 111.3(11) . . . . ?
C20B O7 P2 C13 -109.3(12) . . . . ?
C20A O7 P2 C13 -140.4(11) . . . . ?
C4 N1 C1 C2 -176.3(4) . . . . ?
Cu1 N1 C1 C2 56.7(6) . . . . ?
N1 C1 C2 C3 -69.2(7) . . . . ?
C13 N2 C3 C2 177.1(5) . . . . ?
Cu1 N2 C3 C2 -60.3(5) . . . . ?
C1 C2 C3 N2 71.7(7) . . . . ?
C1 N1 C4 C5 74.5(6) . . . . ?
Cu1 N1 C4 C5 -156.7(4) . . . . ?
C1 N1 C4 P1 -154.8(4) . . . . ?
Cu1 N1 C4 P1 -26.0(4) . . . . ?
O2 P1 C4 N1 144.0(3) 2_556 . . . ?
O1 P1 C4 N1 17.0(4) . . . . ?
O3 P1 C4 N1 -96.0(4) . . . . ?
O2 P1 C4 C5 -85.6(4) 2_556 . . . ?
O1 P1 C4 C5 147.3(4) . . . . ?
O3 P1 C4 C5 34.4(5) . . . . ?
N1 C4 C5 C6 46.7(7) . . . . ?
P1 C4 C5 C6 -81.5(6) . . . . ?
N1 C4 C5 C10 -137.3(6) . . . . ?
P1 C4 C5 C10 94.5(6) . . . . ?
C10 C5 C6 O4 -179.6(6) . . . . ?
C4 C5 C6 O4 -3.6(8) . . . . ?
C10 C5 C6 C7 0.6(9) . . . . ?
C4 C5 C6 C7 176.6(6) . . . . ?
O4 C6 C7 C8 -179.9(7) . . . . ?
C5 C6 C7 C8 -0.1(10) . . . . ?
C6 C7 C8 C9 -0.9(12) . . . . ?
C7 C8 C9 C10 1.5(13) . . . . ?
C8 C9 C10 C5 -1.0(12) . . . . ?
C6 C5 C10 C9 0.0(10) . . . . ?
C4 C5 C10 C9 -176.2(6) . . . . ?
P1 O3 C11A C12A -102(3) . . . . ?
P1 O3 C11B C12B 125.9(17) . . . . ?
C3 N2 C13 C14 -53.3(7) . . . . ?
Cu1 N2 C13 C14 -179.6(5) . . . . ?
C3 N2 C13 P2 173.8(4) . . . . ?
Cu1 N2 C13 P2 47.4(4) . . . . ?
O6 P2 C13 C14 -55.2(5) . . . . ?
O5 P2 C13 C14 178.6(5) . . . . ?
O7 P2 C13 C14 66.2(5) . . . . ?
O6 P2 C13 N2 76.1(4) . . . . ?
O5 P2 C13 N2 -50.1(4) . . . . ?
O7 P2 C13 N2 -162.5(3) . . . . ?
N2 C13 C14 C15 96.8(7) . . . . ?
P2 C13 C14 C15 -137.8(6) . . . . ?
N2 C13 C14 C19 -78.8(7) . . . . ?
P2 C13 C14 C19 46.6(7) . . . . ?
C19 C14 C15 O8 177.1(6) . . . . ?
C13 C14 C15 O8 1.3(10) . . . . ?
C19 C14 C15 C16 -1.6(10) . . . . ?
C13 C14 C15 C16 -177.4(6) . . . . ?
O8 C15 C16 C17 179.1(8) . . . . ?
C14 C15 C16 C17 -2.2(13) . . . . ?
C15 C16 C17 C18 6.1(14) . . . . ?
C16 C17 C18 C19 -5.8(14) . . . . ?
C17 C18 C19 C14 1.7(11) . . . . ?
C15 C14 C19 C18 1.8(9) . . . . ?
C13 C14 C19 C18 177.6(6) . . . . ?
C20B O7 C20A C21A -165(5) . . . . ?
P2 O7 C20A C21A -81.9(15) . . . . ?
C20A O7 C20B C21B 18(2) . . . . ?
P2 O7 C20B C21B -98(2) . . . . ?
