#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:37:44 +0100 (vie 25 de mar de 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015049.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_7015049
loop_
_publ_author_name
'Kellett, Andrew'
'O'Connor, Mark'
'McCann, Malachy'
'McNamara, Mary'
'Lynch, Patrick'
'Rosair, Georgina'
'McKee, Vickie'
'Creaven, Bernie'
'Walsh, Maureen'
'McClean, Siobhan'
'Foltyn, Agnieszka'
'O'Shea, Denis'
'Howe, Orla'
'Devereux, Michael'
_publ_section_title
;
 Bis-phenanthroline copper(II) phthalate complexes are potent in vitro
 antitumour agents with 'self-activating' metallo-nuclease and DNA
 binding properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1024
_journal_page_last               1027
_journal_paper_doi               10.1039/c0dt01607a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C32 H20 Cu N4 O4, 2(C2 H6 O), 3(H2 O)'
_chemical_formula_sum            'C36 H38 Cu N4 O9'
_chemical_formula_weight         734.24
_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
_audit_update_record
;
2009-03-10 # Formatted by publCIF
;
_cell_angle_alpha                113.97(2)
_cell_angle_beta                 92.95(3)
_cell_angle_gamma                108.81(3)
_cell_formula_units_Z            2
_cell_length_a                   11.335(6)
_cell_length_b                   12.183(6)
_cell_length_c                   14.539(7)
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.40
_cell_volume                     1697.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33406
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.44
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.7753
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         10772
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0381
_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)+(0.0443P)²+0.6519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                8566
_reflns_number_total             10772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01607A.TXT
_cod_data_source_block           x82656_0m
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1697.5(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015049
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 0.129907(18) 0.265930(17) 0.253368(13) 0.01145(5) Uani 1 1 d . . .
N11 N 0.23938(13) 0.27101(12) 0.14984(9) 0.0129(2) Uani 1 1 d . . .
N12 N -0.01809(13) 0.15668(12) 0.11024(9) 0.0127(2) Uani 1 1 d . . .
N21 N 0.09484(12) 0.43029(12) 0.27125(9) 0.0130(2) Uani 1 1 d . . .
N22 N 0.00233(12) 0.25792(12) 0.34291(9) 0.0118(2) Uani 1 1 d . . .
O1 O 0.20886(10) 0.17055(10) 0.30380(8) 0.0117(2) Uani 1 1 d . . .
O2 O 0.31988(11) 0.37919(10) 0.39781(8) 0.0159(2) Uani 1 1 d . . .
O3 O 0.22737(11) -0.08730(10) 0.29226(8) 0.0163(2) Uani 1 1 d . . .
O4 O 0.11380(11) -0.00992(11) 0.40693(8) 0.0165(2) Uani 1 1 d . . .
C1 C 0.29534(14) 0.26471(14) 0.37974(11) 0.0112(3) Uani 1 1 d . . .
C2 C 0.36814(14) 0.23362(13) 0.44851(11) 0.0110(3) Uani 1 1 d . . .
C3 C 0.33393(14) 0.11024(14) 0.44325(10) 0.0108(3) Uani 1 1 d . . .
C4 C 0.40677(15) 0.09074(15) 0.51102(11) 0.0141(3) Uani 1 1 d . . .
H4 H 0.3844 0.0066 0.5072 0.017 Uiso 1 1 calc R . .
C5 C 0.51114(16) 0.19203(15) 0.58375(11) 0.0164(3) Uani 1 1 d . . .
H5 H 0.5600 0.1777 0.6297 0.020 Uiso 1 1 calc R . .
C6 C 0.54389(15) 0.31445(15) 0.58907(11) 0.0163(3) Uani 1 1 d . . .
H6 H 0.6151 0.3847 0.6392 0.020 Uiso 1 1 calc R . .
C7 C 0.47326(15) 0.33471(14) 0.52165(11) 0.0140(3) Uani 1 1 d . . .
H7 H 0.4969 0.4189 0.5254 0.017 Uiso 1 1 calc R . .
C8 C 0.21579(15) -0.00421(14) 0.37334(11) 0.0126(3) Uani 1 1 d . . .
C111 C 0.36608(15) 0.32189(15) 0.16989(12) 0.0168(3) Uani 1 1 d . . .
H111 H 0.4109 0.3588 0.2390 0.020 Uiso 1 1 calc R . .
C112 C 0.43691(17) 0.32359(16) 0.09325(13) 0.0203(3) Uani 1 1 d . . .
H112 H 0.5275 0.3594 0.1104 0.024 Uiso 1 1 calc R . .
C113 C 0.37349(17) 0.27299(16) -0.00602(13) 0.0196(3) Uani 1 1 d . . .
H113 H 0.4195 0.2737 -0.0587 0.023 Uiso 1 1 calc R . .
C114 C 0.23906(16) 0.21966(15) -0.02966(12) 0.0158(3) Uani 1 1 d . . .
C115 C 0.16538(17) 0.16723(15) -0.13093(12) 0.0179(3) Uani 1 1 d . . .
H115 H 0.2073 0.1671 -0.1859 0.022 Uiso 1 1 calc R . .
C116 C 0.03594(17) 0.11755(15) -0.14954(11) 0.0175(3) Uani 1 1 d . . .
H116 H -0.0112 0.0855 -0.2171 0.021 Uiso 1 1 calc R . .
C117 C -0.03136(16) 0.11249(14) -0.06900(11) 0.0141(3) Uani 1 1 d . . .
C118 C -0.16563(16) 0.05838(14) -0.08485(12) 0.0168(3) Uani 1 1 d . . .
H118 H -0.2170 0.0244 -0.1512 0.020 Uiso 1 1 calc R . .
C119 C -0.22169(16) 0.05520(15) -0.00348(12) 0.0175(3) Uani 1 1 d . . .
H119 H -0.3119 0.0196 -0.0130 0.021 Uiso 1 1 calc R . .
C120 C -0.14422(15) 0.10487(14) 0.09288(12) 0.0150(3) Uani 1 1 d . . .
H120 H -0.1834 0.1015 0.1484 0.018 Uiso 1 1 calc R . .
C121 C 0.03827(15) 0.16182(13) 0.03077(11) 0.0125(3) Uani 1 1 d . . .
C122 C 0.17539(15) 0.21917(14) 0.05110(11) 0.0133(3) Uani 1 1 d . . .
C211 C 0.14662(16) 0.51818(14) 0.23802(12) 0.0167(3) Uani 1 1 d . . .
H211 H 0.2142 0.5122 0.2027 0.020 Uiso 1 1 calc R . .
C212 C 0.10445(18) 0.61947(15) 0.25355(13) 0.0212(3) Uani 1 1 d . . .
H212 H 0.1443 0.6819 0.2302 0.025 Uiso 1 1 calc R . .
C213 C 0.00485(18) 0.62782(15) 0.30288(12) 0.0220(4) Uani 1 1 d . . .
H213 H -0.0249 0.6955 0.3127 0.026 Uiso 1 1 calc R . .
C214 C -0.05321(17) 0.53579(15) 0.33887(12) 0.0176(3) Uani 1 1 d . . .
C215 C -0.15559(18) 0.53774(16) 0.39322(13) 0.0220(4) Uani 1 1 d . . .
H215 H -0.1908 0.6018 0.4036 0.026 Uiso 1 1 calc R . .
C216 C -0.20317(17) 0.44966(17) 0.43020(13) 0.0211(3) Uani 1 1 d . . .
H216 H -0.2705 0.4531 0.4662 0.025 Uiso 1 1 calc R . .
C217 C -0.15163(15) 0.35166(15) 0.41475(11) 0.0158(3) Uani 1 1 d . . .
C218 C -0.19373(16) 0.25891(16) 0.45293(12) 0.0190(3) Uani 1 1 d . . .
H218 H -0.2606 0.2578 0.4897 0.023 Uiso 1 1 calc R . .
C219 C -0.13671(16) 0.17039(16) 0.43618(12) 0.0188(3) Uani 1 1 d . . .
H219 H -0.1635 0.1081 0.4619 0.023 Uiso 1 1 calc R . .
C220 C -0.03841(15) 0.17259(14) 0.38070(11) 0.0145(3) Uani 1 1 d . . .
H220 H 0.0003 0.1110 0.3698 0.017 Uiso 1 1 calc R . .
C221 C -0.05300(15) 0.34657(14) 0.36038(11) 0.0126(3) Uani 1 1 d . . .
C222 C -0.00262(15) 0.43978(14) 0.32158(11) 0.0139(3) Uani 1 1 d . . .
C1S C 0.5354(2) 0.0920(2) 0.21166(17) 0.0374(5) Uani 1 1 d . . .
H1S1 H 0.5285 0.0521 0.1369 0.056 Uiso 1 1 calc R . .
H1S2 H 0.6142 0.1692 0.2445 0.056 Uiso 1 1 calc R . .
H1S3 H 0.4621 0.1168 0.2274 0.056 Uiso 1 1 calc R . .
C2S C 0.53753(18) -0.00333(19) 0.25173(14) 0.0268(4) Uani 1 1 d . . .
H2S1 H 0.6127 -0.0268 0.2368 0.032 Uiso 1 1 calc R . .
H2S2 H 0.5463 0.0380 0.3274 0.032 Uiso 1 1 calc R . .
O1S O 0.42513(12) -0.11789(12) 0.20683(10) 0.0255(3) Uani 1 1 d . . .
H1S H 0.3653 -0.1031 0.2347 0.038 Uiso 1 1 calc R . .
C3S C 0.8253(3) 0.3774(2) 0.0416(2) 0.0608(9) Uani 1 1 d . . .
H3S1 H 0.8011 0.3753 0.1048 0.091 Uiso 1 1 calc R . .
H3S2 H 0.9105 0.3744 0.0395 0.091 Uiso 1 1 calc R . .
H3S3 H 0.7637 0.3025 -0.0184 0.091 Uiso 1 1 calc R . .
C4S C 0.82615(18) 0.49914(18) 0.03985(14) 0.0260(4) Uani 1 1 d . . .
H4S1 H 0.8893 0.5747 0.0999 0.031 Uiso 1 1 calc R . .
H4S2 H 0.8522 0.5019 -0.0234 0.031 Uiso 1 1 calc R . .
O2S O 0.70353(13) 0.50726(13) 0.04263(10) 0.0265(3) Uani 1 1 d . . .
H2S H 0.6589 0.4674 -0.0174 0.040 Uiso 1 1 calc R . .
O1W O 0.85843(12) 0.84862(12) 0.38175(9) 0.0227(3) Uani 1 1 d D . .
H11W H 0.855(2) 0.884(2) 0.4445(12) 0.027 Uiso 1 1 d D . .
H12W H 0.9365(15) 0.881(2) 0.3787(16) 0.027 Uiso 1 1 d D . .
O2W O 0.41797(13) 0.63434(13) 0.15944(10) 0.0252(3) Uani 1 1 d D . .
H21W H 0.4914(17) 0.635(2) 0.1814(17) 0.030 Uiso 1 1 d D . .
H22W H 0.423(2) 0.7118(16) 0.1737(17) 0.030 Uiso 1 1 d D . .
O3W O 0.65031(15) 0.63060(14) 0.23157(10) 0.0325(3) Uani 1 1 d D . .
H31W H 0.677(2) 0.606(2) 0.1776(14) 0.039 Uiso 1 1 d D . .
H32W H 0.705(2) 0.6982(18) 0.2805(15) 0.039 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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 N22 91.46(6) . . ?
O1 Cu1 N11 94.65(6) . . ?
N22 Cu1 N11 172.44(5) . . ?
O1 Cu1 N21 152.58(5) . . ?
N22 Cu1 N21 81.21(6) . . ?
N11 Cu1 N21 95.26(6) . . ?
O1 Cu1 N12 119.26(5) . . ?
N22 Cu1 N12 93.21(6) . . ?
N11 Cu1 N12 79.91(6) . . ?
N21 Cu1 N12 87.67(6) . . ?
C111 N11 C122 118.46(14) . . ?
C111 N11 Cu1 126.03(11) . . ?
C122 N11 Cu1 115.50(11) . . ?
C120 N12 C121 118.76(13) . . ?
C120 N12 Cu1 132.18(11) . . ?
C121 N12 Cu1 108.51(10) . . ?
C211 N21 C222 118.39(14) . . ?
C211 N21 Cu1 130.69(12) . . ?
C222 N21 Cu1 110.82(10) . . ?
C220 N22 C221 118.04(14) . . ?
C220 N22 Cu1 127.65(11) . . ?
C221 N22 Cu1 114.18(10) . . ?
C1 O1 Cu1 100.90(10) . . ?
O2 C1 O1 122.14(14) . . ?
O2 C1 C2 119.84(13) . . ?
O1 C1 C2 118.02(13) . . ?
C7 C2 C3 119.39(14) . . ?
C7 C2 C1 117.30(13) . . ?
C3 C2 C1 123.30(13) . . ?
C4 C3 C2 119.25(14) . . ?
C4 C3 C8 116.45(13) . . ?
C2 C3 C8 124.14(13) . . ?
C5 C4 C3 120.96(14) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.46(14) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.12(15) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.81(14) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O3 C8 O4 126.16(14) . . ?
O3 C8 C3 118.35(14) . . ?
O4 C8 C3 115.34(13) . . ?
N11 C111 C112 122.96(15) . . ?
N11 C111 H111 118.5 . . ?
C112 C111 H111 118.5 . . ?
C113 C112 C111 119.03(16) . . ?
C113 C112 H112 120.5 . . ?
C111 C112 H112 120.5 . . ?
C112 C113 C114 119.41(15) . . ?
C112 C113 H113 120.3 . . ?
C114 C113 H113 120.3 . . ?
C113 C114 C122 118.02(14) . . ?
C113 C114 C115 123.01(15) . . ?
C122 C114 C115 118.97(15) . . ?
C116 C115 C114 120.69(15) . . ?
C116 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
C115 C116 C117 121.42(14) . . ?
C115 C116 H116 119.3 . . ?
C117 C116 H116 119.3 . . ?
C121 C117 C118 117.13(14) . . ?
C121 C117 C116 119.17(15) . . ?
C118 C117 C116 123.69(14) . . ?
C119 C118 C117 119.64(14) . . ?
C119 C118 H118 120.2 . . ?
C117 C118 H118 120.2 . . ?
C118 C119 C120 119.08(16) . . ?
C118 C119 H119 120.5 . . ?
C120 C119 H119 120.5 . . ?
N12 C120 C119 122.68(15) . . ?
N12 C120 H120 118.7 . . ?
C119 C120 H120 118.7 . . ?
N12 C121 C117 122.70(15) . . ?
N12 C121 C122 118.06(13) . . ?
C117 C121 C122 119.24(14) . . ?
N11 C122 C114 122.09(15) . . ?
N11 C122 C121 117.49(14) . . ?
C114 C122 C121 120.42(14) . . ?
N21 C211 C212 121.99(17) . . ?
N21 C211 H211 119.0 . . ?
C212 C211 H211 119.0 . . ?
C213 C212 C211 119.59(15) . . ?
C213 C212 H212 120.2 . . ?
C211 C212 H212 120.2 . . ?
C212 C213 C214 120.11(15) . . ?
C212 C213 H213 119.9 . . ?
C214 C213 H213 119.9 . . ?
C222 C214 C213 116.07(16) . . ?
C222 C214 C215 119.52(15) . . ?
C213 C214 C215 124.39(15) . . ?
C216 C215 C214 121.41(15) . . ?
C216 C215 H215 119.3 . . ?
C214 C215 H215 119.3 . . ?
C215 C216 C217 120.06(16) . . ?
C215 C216 H216 120.0 . . ?
C217 C216 H216 120.0 . . ?
C221 C217 C218 117.07(15) . . ?
C221 C217 C216 119.52(15) . . ?
C218 C217 C216 123.41(16) . . ?
C219 C218 C217 119.27(16) . . ?
C219 C218 H218 120.4 . . ?
C217 C218 H218 120.4 . . ?
C218 C219 C220 119.69(15) . . ?
C218 C219 H219 120.2 . . ?
C220 C219 H219 120.2 . . ?
N22 C220 C219 122.38(15) . . ?
N22 C220 H220 118.8 . . ?
C219 C220 H220 118.8 . . ?
N22 C221 C217 123.55(14) . . ?
N22 C221 C222 116.06(14) . . ?
C217 C221 C222 120.38(14) . . ?
N21 C222 C214 123.83(15) . . ?
N21 C222 C221 117.05(14) . . ?
C214 C222 C221 119.10(15) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S C1S 112.12(16) . . ?
O1S C2S H2S1 109.2 . . ?
C1S C2S H2S1 109.2 . . ?
O1S C2S H2S2 109.2 . . ?
C1S C2S H2S2 109.2 . . ?
H2S1 C2S H2S2 107.9 . . ?
C2S O1S H1S 109.5 . . ?
C4S C3S H3S1 109.5 . . ?
C4S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C4S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
O2S C4S C3S 111.29(19) . . ?
O2S C4S H4S1 109.4 . . ?
C3S C4S H4S1 109.4 . . ?
O2S C4S H4S2 109.4 . . ?
C3S C4S H4S2 109.4 . . ?
H4S1 C4S H4S2 108.0 . . ?
C4S O2S H2S 109.5 . . ?
H11W O1W H12W 106.1(19) . . ?
H21W O2W H22W 110(2) . . ?
H31W O3W H32W 113(2) . . ?
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 1.9961(12) . ?
Cu1 N22 2.0004(15) . ?
Cu1 N11 2.0069(15) . ?
Cu1 N21 2.0824(16) . ?
Cu1 N12 2.2060(17) . ?
N11 C111 1.330(2) . ?
N11 C122 1.359(2) . ?
N12 C120 1.326(2) . ?
N12 C121 1.362(2) . ?
N21 C211 1.330(2) . ?
N21 C222 1.366(2) . ?
N22 C220 1.333(2) . ?
N22 C221 1.362(2) . ?
O1 C1 1.2768(18) . ?
O2 C1 1.2394(19) . ?
O3 C8 1.2504(19) . ?
O4 C8 1.270(2) . ?
C1 C2 1.500(2) . ?
C2 C7 1.388(2) . ?
C2 C3 1.394(2) . ?
C3 C4 1.394(2) . ?
C3 C8 1.508(2) . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C111 C112 1.409(2) . ?
C111 H111 0.9500 . ?
C112 C113 1.365(2) . ?
C112 H112 0.9500 . ?
C113 C114 1.410(3) . ?
C113 H113 0.9500 . ?
C114 C122 1.411(2) . ?
C114 C115 1.428(2) . ?
C115 C116 1.359(3) . ?
C115 H115 0.9500 . ?
C116 C117 1.441(2) . ?
C116 H116 0.9500 . ?
C117 C121 1.399(2) . ?
C117 C118 1.413(2) . ?
C118 C119 1.380(2) . ?
C118 H118 0.9500 . ?
C119 C120 1.394(2) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.441(2) . ?
C211 C212 1.403(2) . ?
C211 H211 0.9500 . ?
C212 C213 1.377(3) . ?
C212 H212 0.9500 . ?
C213 C214 1.414(2) . ?
C213 H213 0.9500 . ?
C214 C222 1.403(2) . ?
C214 C215 1.438(3) . ?
C215 C216 1.363(3) . ?
C215 H215 0.9500 . ?
C216 C217 1.436(2) . ?
C216 H216 0.9500 . ?
C217 C221 1.405(2) . ?
C217 C218 1.415(2) . ?
C218 C219 1.376(2) . ?
C218 H218 0.9500 . ?
C219 C220 1.408(2) . ?
C219 H219 0.9500 . ?
C220 H220 0.9500 . ?
C221 C222 1.439(2) . ?
C1S C2S 1.501(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O1S 1.423(2) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
O1S H1S 0.8400 . ?
C3S C4S 1.490(3) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S O2S 1.426(2) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O2S H2S 0.8400 . ?
O1W H11W 0.844(15) . ?
O1W H12W 0.857(15) . ?
O2W H21W 0.873(15) . ?
O2W H22W 0.859(15) . ?
O3W H31W 0.831(15) . ?
O3W H32W 0.849(16) . ?
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
O1S H1S O3 0.84 1.84 2.675(2) 174.5 .
O2S H2S O2W 0.84 1.90 2.727(2) 169.6 2_665
O1W H11W O4 0.844(15) 2.007(16) 2.828(2) 164(2) 2_666
O1W H12W O4 0.857(15) 1.928(16) 2.765(2) 165(2) 1_665
O2W H21W O3W 0.873(15) 1.933(15) 2.805(3) 178(2) .
O2W H22W O1S 0.859(15) 1.924(15) 2.782(2) 176(2) 1_565
O3W H31W O2S 0.831(15) 1.938(16) 2.751(2) 165(2) .
O3W H32W O1W 0.849(16) 2.008(16) 2.847(2) 170(2) .
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 N11 C111 -57.49(13) . . . . ?
N21 Cu1 N11 C111 96.91(13) . . . . ?
N12 Cu1 N11 C111 -176.41(13) . . . . ?
O1 Cu1 N11 C122 123.85(11) . . . . ?
N21 Cu1 N11 C122 -81.75(11) . . . . ?
N12 Cu1 N11 C122 4.93(10) . . . . ?
O1 Cu1 N12 C120 92.73(14) . . . . ?
N22 Cu1 N12 C120 -0.74(14) . . . . ?
N11 Cu1 N12 C120 -177.57(14) . . . . ?
N21 Cu1 N12 C120 -81.80(14) . . . . ?
O1 Cu1 N12 C121 -96.12(10) . . . . ?
N22 Cu1 N12 C121 170.40(10) . . . . ?
N11 Cu1 N12 C121 -6.43(9) . . . . ?
N21 Cu1 N12 C121 89.34(10) . . . . ?
O1 Cu1 N21 C211 100.75(16) . . . . ?
N22 Cu1 N21 C211 176.75(14) . . . . ?
N11 Cu1 N21 C211 -10.00(14) . . . . ?
N12 Cu1 N21 C211 -89.64(14) . . . . ?
O1 Cu1 N21 C222 -82.87(15) . . . . ?
N22 Cu1 N21 C222 -6.87(10) . . . . ?
N11 Cu1 N21 C222 166.39(10) . . . . ?
N12 Cu1 N21 C222 86.74(11) . . . . ?
O1 Cu1 N22 C220 -23.76(13) . . . . ?
N21 Cu1 N22 C220 -177.21(13) . . . . ?
N12 Cu1 N22 C220 95.65(13) . . . . ?
O1 Cu1 N22 C221 160.59(10) . . . . ?
N21 Cu1 N22 C221 7.14(10) . . . . ?
N12 Cu1 N22 C221 -79.99(11) . . . . ?
N22 Cu1 O1 C1 -91.39(10) . . . . ?
N11 Cu1 O1 C1 93.07(10) . . . . ?
N21 Cu1 O1 C1 -17.81(15) . . . . ?
N12 Cu1 O1 C1 174.11(9) . . . . ?
Cu1 O1 C1 O2 -7.35(16) . . . . ?
Cu1 O1 C1 C2 172.46(11) . . . . ?
O2 C1 C2 C7 -9.0(2) . . . . ?
O1 C1 C2 C7 171.17(13) . . . . ?
O2 C1 C2 C3 169.86(14) . . . . ?
O1 C1 C2 C3 -10.0(2) . . . . ?
C7 C2 C3 C4 -0.6(2) . . . . ?
C1 C2 C3 C4 -179.43(14) . . . . ?
C7 C2 C3 C8 174.67(14) . . . . ?
C1 C2 C3 C8 -4.2(2) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C8 C3 C4 C5 -174.88(14) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C7 -0.5(2) . . . . ?
C5 C6 C7 C2 0.6(2) . . . . ?
C3 C2 C7 C6 -0.1(2) . . . . ?
C1 C2 C7 C6 178.83(14) . . . . ?
C4 C3 C8 O3 -82.87(18) . . . . ?
C2 C3 C8 O3 101.76(18) . . . . ?
C4 C3 C8 O4 93.07(17) . . . . ?
C2 C3 C8 O4 -82.30(18) . . . . ?
C122 N11 C111 C112 -0.5(2) . . . . ?
Cu1 N11 C111 C112 -179.12(12) . . . . ?
N11 C111 C112 C113 1.2(3) . . . . ?
C111 C112 C113 C114 -0.4(2) . . . . ?
C112 C113 C114 C122 -1.0(2) . . . . ?
C112 C113 C114 C115 178.68(16) . . . . ?
C113 C114 C115 C116 -179.65(15) . . . . ?
C122 C114 C115 C116 0.0(2) . . . . ?
C114 C115 C116 C117 -1.8(2) . . . . ?
C115 C116 C117 C121 1.1(2) . . . . ?
C115 C116 C117 C118 -178.05(15) . . . . ?
C121 C117 C118 C119 -0.6(2) . . . . ?
C116 C117 C118 C119 178.56(14) . . . . ?
C117 C118 C119 C120 -0.4(2) . . . . ?
C121 N12 C120 C119 0.1(2) . . . . ?
Cu1 N12 C120 C119 170.49(11) . . . . ?
C118 C119 C120 N12 0.7(2) . . . . ?
C120 N12 C121 C117 -1.2(2) . . . . ?
Cu1 N12 C121 C117 -173.72(11) . . . . ?
C120 N12 C121 C122 179.62(13) . . . . ?
Cu1 N12 C121 C122 7.09(15) . . . . ?
C118 C117 C121 N12 1.4(2) . . . . ?
C116 C117 C121 N12 -177.75(13) . . . . ?
C118 C117 C121 C122 -179.39(13) . . . . ?
C116 C117 C121 C122 1.4(2) . . . . ?
C111 N11 C122 C114 -1.0(2) . . . . ?
Cu1 N11 C122 C114 177.79(11) . . . . ?
C111 N11 C122 C121 178.55(13) . . . . ?
Cu1 N11 C122 C121 -2.68(17) . . . . ?
C113 C114 C122 N11 1.7(2) . . . . ?
C115 C114 C122 N11 -177.96(14) . . . . ?
C113 C114 C122 C121 -177.81(14) . . . . ?
C115 C114 C122 C121 2.5(2) . . . . ?
N12 C121 C122 N11 -3.6(2) . . . . ?
C117 C121 C122 N11 177.23(13) . . . . ?
N12 C121 C122 C114 175.99(13) . . . . ?
C117 C121 C122 C114 -3.2(2) . . . . ?
C222 N21 C211 C212 0.3(2) . . . . ?
Cu1 N21 C211 C212 176.41(11) . . . . ?
N21 C211 C212 C213 -1.3(2) . . . . ?
C211 C212 C213 C214 0.9(2) . . . . ?
C212 C213 C214 C222 0.4(2) . . . . ?
C212 C213 C214 C215 178.52(15) . . . . ?
C222 C214 C215 C216 1.3(2) . . . . ?
C213 C214 C215 C216 -176.78(16) . . . . ?
C214 C215 C216 C217 -0.4(3) . . . . ?
C215 C216 C217 C221 -0.7(2) . . . . ?
C215 C216 C217 C218 178.40(16) . . . . ?
C221 C217 C218 C219 0.5(2) . . . . ?
C216 C217 C218 C219 -178.61(15) . . . . ?
C217 C218 C219 C220 -0.6(2) . . . . ?
C221 N22 C220 C219 0.9(2) . . . . ?
Cu1 N22 C220 C219 -174.64(11) . . . . ?
C218 C219 C220 N22 -0.1(2) . . . . ?
C220 N22 C221 C217 -0.9(2) . . . . ?
Cu1 N22 C221 C217 175.19(11) . . . . ?
C220 N22 C221 C222 177.69(13) . . . . ?
Cu1 N22 C221 C222 -6.22(16) . . . . ?
C218 C217 C221 N22 0.2(2) . . . . ?
C216 C217 C221 N22 179.38(14) . . . . ?
C218 C217 C221 C222 -178.31(14) . . . . ?
C216 C217 C221 C222 0.8(2) . . . . ?
C211 N21 C222 C214 1.2(2) . . . . ?
Cu1 N21 C222 C214 -175.71(12) . . . . ?
C211 N21 C222 C221 -177.45(13) . . . . ?
Cu1 N21 C222 C221 5.67(16) . . . . ?
C213 C214 C222 N21 -1.5(2) . . . . ?
C215 C214 C222 N21 -179.69(14) . . . . ?
C213 C214 C222 C221 177.11(14) . . . . ?
C215 C214 C222 C221 -1.1(2) . . . . ?
N22 C221 C222 N21 0.11(19) . . . . ?
C217 C221 C222 N21 178.75(13) . . . . ?
N22 C221 C222 C214 -178.58(13) . . . . ?
C217 C221 C222 C214 0.1(2) . . . . ?
