#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:25:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179480 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/77/4337784.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_4337784
loop_
_publ_author_name
'Carreira-Barral, Israel'
'Rodríguez-Blas, Teresa'
'Platas-Iglesias, Carlos'
'de Blas, Andrés'
'Esteban-Gómez, David'
_publ_section_title
;
 Cooperative Anion Recognition in Copper(II) and Zinc(II) Complexes with a
 Ditopic Tripodal Ligand Containing a Urea Group.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2554
_journal_page_last               2568
_journal_paper_doi               10.1021/ic402855r
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C33 H31 Cu N6 O6, C7 H5 O2'
_chemical_formula_sum            'C40 H36 Cu N6 O8'
_chemical_formula_weight         792.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-20T10:49:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.339(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4204(11)
_cell_length_b                   26.459(3)
_cell_length_c                   14.3146(18)
_cell_measurement_reflns_used    1785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.9359
_cell_measurement_theta_min      2.3043
_cell_measurement_wavelength     0.71073
_cell_volume                     3552.5(7)
_computing_cell_refinement
' SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite.'
_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_data_reduction
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER-NONIUS X8 APEX KAPPA CCD'
_diffrn_measurement_method       'omega and  phi rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38143
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.68
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                4805
_reflns_number_total             8447
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic402855r_si_002.cif
_cod_data_source_block           1200802_b1_0s
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4337784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.59764(4) 0.820049(14) 0.07209(3) 0.02136(13) Uani 1 1 d .
C1 C 1.0336(3) 0.95821(12) 0.1824(2) 0.0226(8) Uani 1 1 d .
H1 H 0.9629 0.9786 0.1492 0.027 Uiso 1 1 calc R
C2 C 1.1188(3) 0.97703(12) 0.2589(2) 0.0218(8) Uani 1 1 d .
C3 C 1.2234(4) 0.94985(13) 0.3091(2) 0.0273(8) Uani 1 1 d .
H3 H 1.28 0.9643 0.3607 0.033 Uiso 1 1 calc R
C4 C 1.2433(4) 0.90015(13) 0.2815(2) 0.0274(8) Uani 1 1 d .
H4 H 1.3155 0.8802 0.3142 0.033 Uiso 1 1 calc R
C5 C 1.1597(4) 0.87972(12) 0.2074(2) 0.0252(8) Uani 1 1 d .
H5 H 1.173 0.8454 0.1908 0.03 Uiso 1 1 calc R
C6 C 1.0553(3) 0.90843(12) 0.1560(2) 0.0201(8) Uani 1 1 d .
C7 C 0.8584(3) 0.90245(12) 0.0289(2) 0.0194(7) Uani 1 1 d .
C8 C 0.7044(3) 0.87818(12) -0.1139(2) 0.0190(7) Uani 1 1 d .
C9 C 0.6834(3) 0.92690(12) -0.1490(2) 0.0217(8) Uani 1 1 d .
H9 H 0.7341 0.9544 -0.119 0.026 Uiso 1 1 calc R
C10 C 0.5893(3) 0.93558(12) -0.2273(2) 0.0253(8) Uani 1 1 d .
H10 H 0.5736 0.9691 -0.2499 0.03 Uiso 1 1 calc R
C11 C 0.5180(4) 0.89572(13) -0.2727(2) 0.0269(8) Uani 1 1 d .
H11 H 0.456 0.9017 -0.3278 0.032 Uiso 1 1 calc R
C12 C 0.5366(3) 0.84731(12) -0.2381(2) 0.0214(8) Uani 1 1 d .
H12 H 0.4874 0.8201 -0.27 0.026 Uiso 1 1 calc R
C13 C 0.6265(3) 0.83780(11) -0.1573(2) 0.0174(7) Uani 1 1 d .
C14 C 0.6361(3) 0.78478(12) -0.1190(2) 0.0210(8) Uani 1 1 d .
H14A H 0.7364 0.7775 -0.096 0.025 Uiso 1 1 calc R
H14B H 0.6078 0.7608 -0.1704 0.025 Uiso 1 1 calc R
C15 C 0.3924(3) 0.78819(12) -0.0702(2) 0.0207(7) Uani 1 1 d .
H15A H 0.3296 0.7664 -0.0357 0.025 Uiso 1 1 calc R
H15B H 0.3723 0.7811 -0.138 0.025 Uiso 1 1 calc R
C16 C 0.3610(4) 0.84273(12) -0.0514(2) 0.0228(8) Uani 1 1 d .
C17 C 0.2464(4) 0.86851(13) -0.0966(3) 0.0308(9) Uani 1 1 d .
H17 H 0.183 0.8522 -0.1425 0.037 Uiso 1 1 calc R
C18 C 0.2265(4) 0.91840(14) -0.0734(3) 0.0366(10) Uani 1 1 d .
H18 H 0.1486 0.9368 -0.1035 0.044 Uiso 1 1 calc R
C19 C 0.3193(4) 0.94161(14) -0.0066(3) 0.0378(10) Uani 1 1 d .
H19 H 0.3069 0.9761 0.0092 0.045 Uiso 1 1 calc R
C20 C 0.4297(4) 0.91405(13) 0.0365(2) 0.0284(9) Uani 1 1 d .
H20 H 0.4944 0.9297 0.0824 0.034 Uiso 1 1 calc R
C21 C 0.5650(3) 0.72315(11) -0.0067(2) 0.0201(8) Uani 1 1 d .
H21A H 0.5838 0.7012 -0.0601 0.024 Uiso 1 1 calc R
H21B H 0.4771 0.7109 0.0189 0.024 Uiso 1 1 calc R
C22 C 0.6877(3) 0.71971(12) 0.0679(2) 0.0191(7) Uani 1 1 d .
C23 C 0.7541(3) 0.67492(11) 0.0945(2) 0.0203(7) Uani 1 1 d .
H23 H 0.7296 0.6445 0.0616 0.024 Uiso 1 1 calc R
C24 C 0.8569(4) 0.67500(12) 0.1697(2) 0.0252(8) Uani 1 1 d .
H24 H 0.902 0.6444 0.1905 0.03 Uiso 1 1 calc R
C25 C 0.8934(3) 0.71983(12) 0.2144(2) 0.0242(8) Uani 1 1 d .
H25 H 0.9643 0.7205 0.2661 0.029 Uiso 1 1 calc R
C26 C 0.8264(3) 0.76336(13) 0.1834(2) 0.0219(8) Uani 1 1 d .
H26 H 0.8538 0.7944 0.2133 0.026 Uiso 1 1 calc R
C27 C 0.6041(3) 0.86545(12) 0.2514(2) 0.0200(8) Uani 1 1 d .
C28 C 0.6325(3) 0.91232(11) 0.3102(2) 0.0185(7) Uani 1 1 d .
C29 C 0.6999(3) 0.95340(11) 0.2751(2) 0.0223(8) Uani 1 1 d .
H29 H 0.7278 0.9524 0.213 0.027 Uiso 1 1 calc R
C30 C 0.7273(4) 0.99607(12) 0.3296(3) 0.0266(8) Uani 1 1 d .
H30 H 0.773 1.0244 0.3048 0.032 Uiso 1 1 calc R
C31 C 0.6881(4) 0.99727(13) 0.4200(3) 0.0281(9) Uani 1 1 d .
H31 H 0.7087 1.0262 0.4581 0.034 Uiso 1 1 calc R
C32 C 0.6186(3) 0.95625(12) 0.4555(2) 0.0242(8) Uani 1 1 d .
H32 H 0.59 0.9572 0.5174 0.029 Uiso 1 1 calc R
C33 C 0.5916(3) 0.91449(12) 0.4008(2) 0.0215(8) Uani 1 1 d .
H33 H 0.544 0.8864 0.4251 0.026 Uiso 1 1 calc R
N1 N 1.0934(3) 1.02913(10) 0.2899(2) 0.0271(7) Uani 1 1 d .
N2 N 0.9774(3) 0.88447(10) 0.08074(18) 0.0208(7) Uani 1 1 d .
H2 H 1.0051(12) 0.8575(11) 0.0665(6) 0.025 Uiso 1 1 calc R
N3 N 0.8020(3) 0.86721(10) -0.03550(18) 0.0201(7) Uani 1 1 d .
H3A H 0.8248(10) 0.8404(11) -0.0283(4) 0.024 Uiso 1 1 calc R
N4 N 0.5432(3) 0.77625(9) -0.04032(18) 0.0172(6) Uani 1 1 d .
N5 N 0.4483(3) 0.86494(9) 0.01479(18) 0.0199(6) Uani 1 1 d .
N6 N 0.7234(3) 0.76380(9) 0.11214(18) 0.0192(6) Uani 1 1 d .
O1 O 1.0105(3) 1.05606(9) 0.24021(18) 0.0334(6) Uani 1 1 d .
O2 O 1.1570(3) 1.04388(9) 0.36309(17) 0.0381(7) Uani 1 1 d .
O3 O 0.8071(2) 0.94437(8) 0.03971(15) 0.0235(5) Uani 1 1 d .
O5 O 0.6564(2) 0.86561(8) 0.17251(16) 0.0261(6) Uani 1 1 d .
O6 O 0.5328(2) 0.83064(8) 0.28202(15) 0.0238(6) Uani 1 1 d .
O4 O 0.4026(3) 0.76787(10) 0.15127(19) 0.0303(6) Uani 1 1 d .
H1W H 0.320(4) 0.7720(15) 0.137(3) 0.046 Uiso 1 1 d .
H2W H 0.423(4) 0.7884(14) 0.196(3) 0.046 Uiso 1 1 d .
C34 C 1.0563(3) 0.76302(12) 0.0032(2) 0.0189(7) Uani 1 1 d .
C35 C 1.0670(3) 0.70621(12) -0.0018(2) 0.0214(8) Uani 1 1 d .
C36 C 0.9849(4) 0.67975(13) -0.0719(2) 0.0251(8) Uani 1 1 d .
H36 H 0.9305 0.6978 -0.1201 0.03 Uiso 1 1 calc R
C37 C 0.9818(4) 0.62753(13) -0.0718(3) 0.0311(9) Uani 1 1 d .
H37 H 0.9248 0.61 -0.1196 0.037 Uiso 1 1 calc R
C38 C 1.0611(4) 0.60065(13) -0.0028(3) 0.0323(9) Uani 1 1 d .
H38 H 1.0575 0.5648 -0.0022 0.039 Uiso 1 1 calc R
C39 C 1.1462(4) 0.62654(13) 0.0657(3) 0.0314(9) Uani 1 1 d .
H39 H 1.2024 0.6082 0.1127 0.038 Uiso 1 1 calc R
C40 C 1.1497(3) 0.67880(12) 0.0659(2) 0.0242(8) Uani 1 1 d .
H40 H 1.209 0.6961 0.1128 0.029 Uiso 1 1 calc R
O7 O 1.1259(2) 0.78569(8) 0.06953(16) 0.0246(6) Uani 1 1 d .
O8 O 0.9750(2) 0.78436(8) -0.05915(16) 0.0251(6) Uani 1 1 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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_publ_flag
O5 Cu1 N6 97.70(10) y
O5 Cu1 N5 94.50(10) y
N6 Cu1 N5 167.22(11) y
O5 Cu1 N4 175.29(10) y
N6 Cu1 N4 84.17(10) y
N5 Cu1 N4 83.96(10) y
O5 Cu1 O4 99.85(9) y
N6 Cu1 O4 84.43(10) y
N5 Cu1 O4 89.76(10) y
N4 Cu1 O4 84.61(9) y
O5 Cu1 N3 88.14(9) y
N6 Cu1 N3 94.02(10) y
N5 Cu1 N3 90.17(9) y
N4 Cu1 N3 87.42(9) y
O4 Cu1 N3 171.99(8) y
O5 Cu1 O6 45.06(8) y
N6 Cu1 O6 87.36(9) y
N5 Cu1 O6 98.66(9) y
N4 Cu1 O6 139.54(9) y
O4 Cu1 O6 55.17(7) y
N3 Cu1 O6 132.69(7) y
C2 C1 C6 117.7(3) ?
C2 C1 H1 121.1 ?
C6 C1 H1 121.1 ?
C3 C2 C1 124.2(3) ?
C3 C2 N1 117.5(3) ?
C1 C2 N1 118.3(3) ?
C2 C3 C4 117.2(3) ?
C2 C3 H3 121.4 ?
C4 C3 H3 121.4 ?
C5 C4 C3 120.6(3) ?
C5 C4 H4 119.7 ?
C3 C4 H4 119.7 ?
C4 C5 C6 121.2(3) ?
C4 C5 H5 119.4 ?
C6 C5 H5 119.4 ?
C1 C6 C5 119.1(3) ?
C1 C6 N2 124.0(3) ?
C5 C6 N2 116.9(3) ?
O3 C7 N2 123.9(3) ?
O3 C7 N3 124.2(3) ?
N2 C7 N3 111.8(3) ?
C9 C8 C13 119.5(3) ?
C9 C8 N3 122.5(3) ?
C13 C8 N3 117.9(3) ?
C10 C9 C8 120.4(3) ?
C10 C9 H9 119.8 ?
C8 C9 H9 119.8 ?
C11 C10 C9 120.1(3) ?
C11 C10 H10 119.9 ?
C9 C10 H10 119.9 ?
C12 C11 C10 120.1(3) ?
C12 C11 H11 120 ?
C10 C11 H11 120 ?
C11 C12 C13 120.9(3) ?
C11 C12 H12 119.6 ?
C13 C12 H12 119.6 ?
C12 C13 C8 118.8(3) ?
C12 C13 C14 118.8(3) ?
C8 C13 C14 122.4(3) ?
C13 C14 N4 113.1(3) ?
C13 C14 H14A 109 ?
N4 C14 H14A 109 ?
C13 C14 H14B 109 ?
N4 C14 H14B 109 ?
H14A C14 H14B 107.8 ?
N4 C15 C16 110.7(3) ?
N4 C15 H15A 109.5 ?
C16 C15 H15A 109.5 ?
N4 C15 H15B 109.5 ?
C16 C15 H15B 109.5 ?
H15A C15 H15B 108.1 ?
N5 C16 C17 121.2(3) ?
N5 C16 C15 115.6(3) ?
C17 C16 C15 123.2(3) ?
C18 C17 C16 118.5(3) ?
C18 C17 H17 120.7 ?
C16 C17 H17 120.7 ?
C17 C18 C19 120.1(3) ?
C17 C18 H18 119.9 ?
C19 C18 H18 119.9 ?
C20 C19 C18 118.8(3) ?
C20 C19 H19 120.6 ?
C18 C19 H19 120.6 ?
N5 C20 C19 121.2(3) ?
N5 C20 H20 119.4 ?
C19 C20 H20 119.4 ?
N4 C21 C22 111.1(2) ?
N4 C21 H21A 109.4 ?
C22 C21 H21A 109.4 ?
N4 C21 H21B 109.4 ?
C22 C21 H21B 109.4 ?
H21A C21 H21B 108 ?
N6 C22 C23 121.6(3) ?
N6 C22 C21 114.9(3) ?
C23 C22 C21 123.3(3) ?
C22 C23 C24 118.8(3) ?
C22 C23 H23 120.6 ?
C24 C23 H23 120.6 ?
C25 C24 C23 119.4(3) ?
C25 C24 H24 120.3 ?
C23 C24 H24 120.3 ?
C26 C25 C24 119.2(3) ?
C26 C25 H25 120.4 ?
C24 C25 H25 120.4 ?
N6 C26 C25 122.3(3) ?
N6 C26 H26 118.9 ?
C25 C26 H26 118.9 ?
O6 C27 O5 125.5(3) ?
O6 C27 C28 119.1(3) ?
O5 C27 C28 115.4(3) ?
C29 C28 C33 119.1(3) ?
C29 C28 C27 120.6(3) ?
C33 C28 C27 120.3(3) ?
C28 C29 C30 120.4(3) ?
C28 C29 H29 119.8 ?
C30 C29 H29 119.8 ?
C31 C30 C29 119.7(3) ?
C31 C30 H30 120.1 ?
C29 C30 H30 120.1 ?
C30 C31 C32 120.2(3) ?
C30 C31 H31 119.9 ?
C32 C31 H31 119.9 ?
C33 C32 C31 119.5(3) ?
C33 C32 H32 120.3 ?
C31 C32 H32 120.3 ?
C32 C33 C28 121.1(3) ?
C32 C33 H33 119.4 ?
C28 C33 H33 119.4 ?
O2 N1 O1 123.0(3) ?
O2 N1 C2 118.5(3) ?
O1 N1 C2 118.6(3) ?
C7 N2 C6 127.2(3) ?
C7 N2 H2 116.4 ?
C6 N2 H2 116.4 ?
C7 N3 C8 124.9(3) ?
C7 N3 Cu1 99.87(19) ?
C8 N3 Cu1 95.54(18) ?
C7 N3 H3A 117.5 ?
C8 N3 H3A 117.5 ?
Cu1 N3 H3A 73.1 ?
C15 N4 C21 113.2(2) ?
C15 N4 C14 111.2(2) ?
C21 N4 C14 108.1(2) ?
C15 N4 Cu1 105.95(19) ?
C21 N4 Cu1 105.49(18) ?
C14 N4 Cu1 112.92(18) ?
C16 N5 C20 120.2(3) ?
C16 N5 Cu1 113.7(2) ?
C20 N5 Cu1 126.1(2) ?
C26 N6 C22 118.6(3) ?
C26 N6 Cu1 127.3(2) ?
C22 N6 Cu1 113.6(2) ?
C27 O5 Cu1 123.7(2) ?
C27 O6 Cu1 64.46(18) ?
Cu1 O4 H1W 122(3) ?
Cu1 O4 H2W 83(3) ?
H1W O4 H2W 104(4) ?
O8 C34 O7 124.4(3) ?
O8 C34 C35 117.0(3) ?
O7 C34 C35 118.7(3) ?
C40 C35 C36 118.5(3) ?
C40 C35 C34 121.5(3) ?
C36 C35 C34 119.9(3) ?
C37 C36 C35 120.7(3) ?
C37 C36 H36 119.6 ?
C35 C36 H36 119.6 ?
C38 C37 C36 120.4(3) ?
C38 C37 H37 119.8 ?
C36 C37 H37 119.8 ?
C37 C38 C39 119.4(3) ?
C37 C38 H38 120.3 ?
C39 C38 H38 120.3 ?
C40 C39 C38 120.5(3) ?
C40 C39 H39 119.8 ?
C38 C39 H39 119.8 ?
C39 C40 C35 120.5(3) ?
C39 C40 H40 119.7 ?
C35 C40 H40 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O5 1.918(2) y
Cu1 N6 1.955(3) y
Cu1 N5 1.961(3) y
Cu1 N4 2.010(3) y
Cu1 O4 2.637(3) y
Cu1 N3 2.861(3) y
Cu1 O6 3.134(2) y
C1 C2 1.388(4) ?
C1 C6 1.391(4) ?
C1 H1 0.95 ?
C2 C3 1.369(4) ?
C2 N1 1.475(4) ?
C3 C4 1.391(4) ?
C3 H3 0.95 ?
C4 C5 1.371(4) ?
C4 H4 0.95 ?
C5 C6 1.397(4) ?
C5 H5 0.95 ?
C6 N2 1.398(4) ?
C7 O3 1.225(4) ?
C7 N2 1.370(4) ?
C7 N3 1.382(4) ?
C8 C9 1.391(4) ?
C8 C13 1.407(4) ?
C8 N3 1.413(4) ?
C9 C10 1.381(4) ?
C9 H9 0.95 ?
C10 C11 1.380(4) ?
C10 H10 0.95 ?
C11 C12 1.378(4) ?
C11 H11 0.95 ?
C12 C13 1.392(4) ?
C12 H12 0.95 ?
C13 C14 1.506(4) ?
C14 N4 1.507(4) ?
C14 H14A 0.99 ?
C14 H14B 0.99 ?
C15 N4 1.479(4) ?
C15 C16 1.502(4) ?
C15 H15A 0.99 ?
C15 H15B 0.99 ?
C16 N5 1.333(4) ?
C16 C17 1.385(4) ?
C17 C18 1.378(5) ?
C17 H17 0.95 ?
C18 C19 1.378(5) ?
C18 H18 0.95 ?
C19 C20 1.369(5) ?
C19 H19 0.95 ?
C20 N5 1.351(4) ?
C20 H20 0.95 ?
C21 N4 1.493(4) ?
C21 C22 1.501(4) ?
C21 H21A 0.99 ?
C21 H21B 0.99 ?
C22 N6 1.355(4) ?
C22 C23 1.377(4) ?
C23 C24 1.379(4) ?
C23 H23 0.95 ?
C24 C25 1.376(4) ?
C24 H24 0.95 ?
C25 C26 1.367(4) ?
C25 H25 0.95 ?
C26 N6 1.340(4) ?
C26 H26 0.95 ?
C27 O6 1.244(4) ?
C27 O5 1.274(4) ?
C27 C28 1.509(4) ?
C28 C29 1.377(4) ?
C28 C33 1.387(4) ?
C29 C30 1.383(4) ?
C29 H29 0.95 ?
C30 C31 1.379(5) ?
C30 H30 0.95 ?
C31 C32 1.388(5) ?
C31 H31 0.95 ?
C32 C33 1.365(4) ?
C32 H32 0.95 ?
C33 H33 0.95 ?
N1 O2 1.221(3) ?
N1 O1 1.233(3) ?
N2 H2 0.7932 ?
N3 H3A 0.7463 ?
O4 H1W 0.79(4) ?
O4 H2W 0.85(4) ?
C34 O8 1.255(4) ?
C34 O7 1.255(4) ?
C34 C35 1.509(4) ?
C35 C40 1.391(4) ?
C35 C36 1.396(4) ?
C36 C37 1.382(4) ?
C36 H36 0.95 ?
C37 C38 1.379(5) ?
C37 H37 0.95 ?
C38 C39 1.388(5) ?
C38 H38 0.95 ?
C39 C40 1.383(4) ?
C39 H39 0.95 ?
C40 H40 0.95 ?
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
N3 H3A O8 0.75 2.12 2.771(3) 145.5 .
N2 H2 O7 0.79 2.21 2.976(3) 161.5 .
N2 H2 O8 0.79 2.64 3.319(3) 144.9 .
O4 H2W O6 0.85(4) 1.89(4) 2.709(3) 159(4) .
O4 H1W O7 0.79(4) 2.03(4) 2.796(3) 166(4) 1_455
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
C6 C1 C2 C3 0.6(5)
C6 C1 C2 N1 -177.7(3)
C1 C2 C3 C4 -0.7(5)
N1 C2 C3 C4 177.8(3)
C2 C3 C4 C5 -0.6(5)
C3 C4 C5 C6 1.9(6)
C2 C1 C6 C5 0.6(5)
C2 C1 C6 N2 179.8(3)
C4 C5 C6 C1 -1.9(5)
C4 C5 C6 N2 178.9(3)
C13 C8 C9 C10 -1.5(5)
N3 C8 C9 C10 178.4(3)
C8 C9 C10 C11 -1.7(5)
C9 C10 C11 C12 2.3(5)
C10 C11 C12 C13 0.2(5)
C11 C12 C13 C8 -3.3(5)
C11 C12 C13 C14 176.2(3)
C9 C8 C13 C12 3.9(5)
N3 C8 C13 C12 -176.0(3)
C9 C8 C13 C14 -175.6(3)
N3 C8 C13 C14 4.5(5)
C12 C13 C14 N4 -97.8(3)
C8 C13 C14 N4 81.7(4)
N4 C15 C16 N5 -23.0(4)
N4 C15 C16 C17 159.4(3)
N5 C16 C17 C18 1.8(5)
C15 C16 C17 C18 179.3(3)
C16 C17 C18 C19 -0.1(6)
C17 C18 C19 C20 -0.7(6)
C18 C19 C20 N5 -0.2(6)
N4 C21 C22 N6 20.9(4)
N4 C21 C22 C23 -163.2(3)
N6 C22 C23 C24 1.7(5)
C21 C22 C23 C24 -173.9(3)
C22 C23 C24 C25 -1.9(5)
C23 C24 C25 C26 0.3(5)
C24 C25 C26 N6 1.7(5)
O6 C27 C28 C29 -174.1(3)
O5 C27 C28 C29 5.4(4)
O6 C27 C28 C33 6.2(4)
O5 C27 C28 C33 -174.3(3)
C33 C28 C29 C30 0.4(5)
C27 C28 C29 C30 -179.2(3)
C28 C29 C30 C31 0.6(5)
C29 C30 C31 C32 -1.4(5)
C30 C31 C32 C33 1.1(5)
C31 C32 C33 C28 0.0(5)
C29 C28 C33 C32 -0.8(5)
C27 C28 C33 C32 178.9(3)
C3 C2 N1 O2 -6.5(5)
C1 C2 N1 O2 172.0(3)
C3 C2 N1 O1 172.5(3)
C1 C2 N1 O1 -9.0(5)
O3 C7 N2 C6 3.5(5)
N3 C7 N2 C6 -175.3(3)
C1 C6 N2 C7 -8.8(5)
C5 C6 N2 C7 170.4(3)
O3 C7 N3 C8 18.4(5)
N2 C7 N3 C8 -162.9(3)
O3 C7 N3 Cu1 -85.6(3)
N2 C7 N3 Cu1 93.2(3)
C9 C8 N3 C7 17.6(5)
C13 C8 N3 C7 -162.4(3)
C9 C8 N3 Cu1 123.8(3)
C13 C8 N3 Cu1 -56.3(3)
O5 Cu1 N3 C7 0.54(18)
N6 Cu1 N3 C7 -97.05(19)
N5 Cu1 N3 C7 95.03(19)
N4 Cu1 N3 C7 178.98(19)
O4 Cu1 N3 C7 -175.5(5)
O6 Cu1 N3 C7 -6.9(2)
O5 Cu1 N3 C8 -126.40(18)
N6 Cu1 N3 C8 136.00(18)
N5 Cu1 N3 C8 -31.91(19)
N4 Cu1 N3 C8 52.04(18)
O4 Cu1 N3 C8 57.5(6)
O6 Cu1 N3 C8 -133.89(16)
C16 C15 N4 C21 148.2(3)
C16 C15 N4 C14 -90.0(3)
C16 C15 N4 Cu1 33.0(3)
C22 C21 N4 C15 -148.6(3)
C22 C21 N4 C14 87.8(3)
C22 C21 N4 Cu1 -33.2(3)
C13 C14 N4 C15 56.8(3)
C13 C14 N4 C21 -178.4(2)
C13 C14 N4 Cu1 -62.1(3)
O5 Cu1 N4 C15 -97.9(12)
N6 Cu1 N4 C15 148.4(2)
N5 Cu1 N4 C15 -26.81(19)
O4 Cu1 N4 C15 63.51(19)
N3 Cu1 N4 C15 -117.25(19)
O6 Cu1 N4 C15 69.5(2)
O5 Cu1 N4 C21 141.8(12)
N6 Cu1 N4 C21 28.2(2)
N5 Cu1 N4 C21 -147.1(2)
O4 Cu1 N4 C21 -56.77(19)
N3 Cu1 N4 C21 122.47(19)
O6 Cu1 N4 C21 -50.8(2)
O5 Cu1 N4 C14 24.0(13)
N6 Cu1 N4 C14 -89.7(2)
N5 Cu1 N4 C14 95.1(2)
O4 Cu1 N4 C14 -174.58(19)
N3 Cu1 N4 C14 4.65(18)
O6 Cu1 N4 C14 -168.63(15)
C17 C16 N5 C20 -2.7(5)
C15 C16 N5 C20 179.6(3)
C17 C16 N5 Cu1 177.6(3)
C15 C16 N5 Cu1 -0.2(4)
C19 C20 N5 C16 1.9(5)
C19 C20 N5 Cu1 -178.4(3)
O5 Cu1 N5 C16 -168.6(2)
N6 Cu1 N5 C16 -6.0(6)
N4 Cu1 N5 C16 15.9(2)
O4 Cu1 N5 C16 -68.7(2)
N3 Cu1 N5 C16 103.3(2)
O6 Cu1 N5 C16 -123.4(2)
O5 Cu1 N5 C20 11.7(3)
N6 Cu1 N5 C20 174.3(4)
N4 Cu1 N5 C20 -163.8(3)
O4 Cu1 N5 C20 111.6(3)
N3 Cu1 N5 C20 -76.4(3)
O6 Cu1 N5 C20 56.9(3)
C25 C26 N6 C22 -1.9(5)
C25 C26 N6 Cu1 169.7(2)
C23 C22 N6 C26 0.2(5)
C21 C22 N6 C26 176.1(3)
C23 C22 N6 Cu1 -172.6(3)
C21 C22 N6 Cu1 3.4(4)
O5 Cu1 N6 C26 -6.3(3)
N5 Cu1 N6 C26 -168.8(4)
N4 Cu1 N6 C26 169.4(3)
O4 Cu1 N6 C26 -105.5(3)
N3 Cu1 N6 C26 82.4(3)
O6 Cu1 N6 C26 -50.2(3)
O5 Cu1 N6 C22 165.7(2)
N5 Cu1 N6 C22 3.2(6)
N4 Cu1 N6 C22 -18.6(2)
O4 Cu1 N6 C22 66.5(2)
N3 Cu1 N6 C22 -105.6(2)
O6 Cu1 N6 C22 121.8(2)
O6 C27 O5 Cu1 15.9(4)
C28 C27 O5 Cu1 -163.5(2)
N6 Cu1 O5 C27 -85.6(2)
N5 Cu1 O5 C27 90.6(2)
N4 Cu1 O5 C27 161.2(11)
O4 Cu1 O5 C27 0.0(2)
N3 Cu1 O5 C27 -179.4(2)
O6 Cu1 O5 C27 -7.2(2)
O5 C27 O6 Cu1 -8.9(2)
C28 C27 O6 Cu1 170.5(3)
O5 Cu1 O6 C27 6.80(19)
N6 Cu1 O6 C27 110.4(2)
N5 Cu1 O6 C27 -80.9(2)
N4 Cu1 O6 C27 -171.7(2)
O4 Cu1 O6 C27 -164.5(2)
N3 Cu1 O6 C27 17.4(2)
O8 C34 C35 C40 -177.4(3)
O7 C34 C35 C40 1.1(5)
O8 C34 C35 C36 -2.0(5)
O7 C34 C35 C36 176.5(3)
C40 C35 C36 C37 2.4(5)
C34 C35 C36 C37 -173.2(3)
C35 C36 C37 C38 -0.6(5)
C36 C37 C38 C39 -1.2(6)
C37 C38 C39 C40 1.2(6)
C38 C39 C40 C35 0.6(6)
C36 C35 C40 C39 -2.4(5)
C34 C35 C40 C39 173.1(3)
