#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:25:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179480 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/77/4337782.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_4337782
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         'C27 H28 Cu N7 O7, N O3'
_chemical_formula_sum            'C27 H28 Cu N8 O10'
_chemical_formula_weight         688.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-25T11:50:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.696(2)
_cell_angle_beta                 94.596(2)
_cell_angle_gamma                106.471(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2361(3)
_cell_length_b                   12.3680(4)
_cell_length_c                   13.5847(4)
_cell_measurement_reflns_used    5205
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.7995
_cell_measurement_theta_min      2.3208
_cell_measurement_wavelength     0.71073
_cell_volume                     1453.38(8)
_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    'DIRDIF2008 (P.T. Beurskens et al, 2008'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0447
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26362
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_correction_T_min  0.771
_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    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         7137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.14
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [0.00000+1.00000exp(0.80(sinθ/λ)²)]/
   [σ²(Fo²)+0.0000+0.7743*P+(0.0488P)²+0.0000sinθ/λ]
 where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                4975
_reflns_number_total             7137
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic402855r_si_002.cif
_cod_data_source_block           1107328_b2_0s
_cod_database_code               4337782
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 0.20057(4) 0.26195(3) 0.16764(2) 0.03981(12) Uani 1 1 d . . .
C1 C 0.5078(4) 0.9245(2) 0.3685(2) 0.0473(8) Uani 1 1 d . . .
H1 H 0.5446 0.9137 0.4324 0.057 Uiso 1 1 calc R . .
C2 C 0.5899(4) 1.0125(2) 0.3246(2) 0.0464(8) Uani 1 1 d . . .
C3 C 0.5405(4) 1.0351(2) 0.2340(2) 0.0461(8) Uani 1 1 d . . .
H3 H 0.5988 1.0978 0.208 0.055 Uiso 1 1 calc R . .
C4 C 0.4026(4) 0.9630(2) 0.1826(2) 0.0435(7) Uani 1 1 d . . .
H4 H 0.3651 0.9754 0.1196 0.052 Uiso 1 1 calc R . .
C5 C 0.3185(4) 0.8727(2) 0.2224(2) 0.0415(7) Uani 1 1 d . . .
H5 H 0.2243 0.8232 0.1862 0.05 Uiso 1 1 calc R . .
C6 C 0.3714(4) 0.8539(2) 0.3157(2) 0.0423(7) Uani 1 1 d . . .
C7 C 0.3117(3) 0.7139(2) 0.42923(19) 0.0373(6) Uani 1 1 d . . .
C8 C 0.2016(3) 0.5391(2) 0.49799(18) 0.0293(5) Uani 1 1 d . . .
C9 C 0.2278(3) 0.5889(3) 0.59999(19) 0.0351(6) Uani 1 1 d . . .
H9 H 0.2576 0.6703 0.6208 0.042 Uiso 1 1 calc R . .
C10 C 0.2102(3) 0.5196(3) 0.6715(2) 0.0380(6) Uani 1 1 d . . .
H10 H 0.2304 0.5536 0.7412 0.046 Uiso 1 1 calc R . .
C11 C 0.1632(3) 0.4010(3) 0.6411(2) 0.0435(7) Uani 1 1 d . . .
H11 H 0.1499 0.3534 0.6898 0.052 Uiso 1 1 calc R . .
C12 C 0.1358(3) 0.3524(3) 0.5397(2) 0.0390(7) Uani 1 1 d . . .
H12 H 0.1009 0.271 0.5194 0.047 Uiso 1 1 calc R . .
C13 C 0.1579(3) 0.4199(2) 0.46598(18) 0.0283(5) Uani 1 1 d . A .
C14 C 0.1304(3) 0.3624(2) 0.35633(18) 0.0288(5) Uani 1 1 d . . .
H14A H 0.0429 0.2915 0.346 0.035 Uiso 1 1 calc R A .
H14B H 0.1017 0.4144 0.3158 0.035 Uiso 1 1 calc R . .
C15 C 0.4011(3) 0.4315(3) 0.3274(2) 0.0530(9) Uani 1 1 d . . .
H15A H 0.4936 0.4063 0.332 0.064 Uiso 1 1 calc R A .
H15B H 0.4064 0.4874 0.3901 0.064 Uiso 1 1 calc R . .
C16 C 0.3958(3) 0.4887(3) 0.2379(2) 0.0396(7) Uani 1 1 d . A .
C17 C 0.4777(3) 0.6012(3) 0.2405(2) 0.0459(7) Uani 1 1 d . . .
H17 H 0.5366 0.6483 0.3013 0.055 Uiso 1 1 calc R A .
C18 C 0.4730(3) 0.6449(3) 0.1533(2) 0.0412(7) Uani 1 1 d . A .
H18 H 0.5303 0.7219 0.1529 0.049 Uiso 1 1 calc R . .
C19 C 0.3837(3) 0.5748(2) 0.06723(19) 0.0330(6) Uani 1 1 d . . .
H19 H 0.3778 0.6033 0.0068 0.04 Uiso 1 1 calc R A .
C20 C 0.3031(3) 0.4629(2) 0.06942(18) 0.0298(5) Uani 1 1 d . A .
H20 H 0.2405 0.4153 0.0101 0.036 Uiso 1 1 calc R . .
O1 O 0.8179(3) 1.15700(19) 0.33501(19) 0.0685(8) Uani 1 1 d . . .
O2 O 0.7854(3) 1.06834(19) 0.45849(17) 0.0601(7) Uani 1 1 d . . .
O3 O 0.4183(2) 0.75999(17) 0.49646(14) 0.0454(5) Uani 1 1 d . . .
N1 N 0.7421(4) 1.0842(2) 0.3765(2) 0.0559(8) Uani 1 1 d . . .
N2 N 0.2799(3) 0.76047(19) 0.34882(17) 0.0421(6) Uani 1 1 d . . .
N3 N 0.2101(3) 0.60848(19) 0.42465(16) 0.0335(5) Uani 1 1 d . . .
H3N H 0.153(4) 0.582(3) 0.378(2) 0.04 Uiso 1 1 d . . .
H2N H 0.217(4) 0.716(3) 0.306(2) 0.04 Uiso 1 1 d . . .
C21A C 0.3179(12) 0.2524(9) 0.3697(7) 0.0302(19) Uani 0.568(15) 1 d P A 1
H21A H 0.3182 0.2725 0.4434 0.036 Uiso 0.568(15) 1 calc PR A 1
H21B H 0.4214 0.2521 0.3557 0.036 Uiso 0.568(15) 1 calc PR A 1
C22A C 0.2025(13) 0.1404(8) 0.3247(7) 0.0299(19) Uani 0.568(15) 1 d P A 1
C23A C 0.1595(13) 0.0534(7) 0.3787(6) 0.0401(19) Uani 0.568(15) 1 d P A 1
H23A H 0.2008 0.0641 0.4473 0.048 Uiso 0.568(15) 1 calc PR A 1
C24A C 0.0544(15) -0.0494(8) 0.3297(7) 0.050(2) Uani 0.568(15) 1 d P A 1
H24A H 0.0229 -0.1104 0.3649 0.06 Uiso 0.568(15) 1 calc PR A 1
C25A C -0.0047(12) -0.0643(6) 0.2312(8) 0.045(2) Uani 0.568(15) 1 d P A 1
H25A H -0.0766 -0.135 0.1975 0.054 Uiso 0.568(15) 1 calc PR A 1
C26A C 0.0431(12) 0.0272(7) 0.1809(6) 0.0337(18) Uani 0.568(15) 1 d P A 1
H26A H 0.0033 0.0181 0.1122 0.04 Uiso 0.568(15) 1 calc PR A 1
N6A N 0.1458(11) 0.1290(8) 0.2290(8) 0.0318(18) Uani 0.568(15) 1 d P A 1
C21B C 0.2650(15) 0.2136(12) 0.3490(9) 0.028(2) Uani 0.432(15) 1 d P A 2
H21C H 0.3612 0.1987 0.3333 0.034 Uiso 0.432(15) 1 calc PR A 2
H21D H 0.2674 0.2246 0.4231 0.034 Uiso 0.432(15) 1 calc PR A 2
C22B C 0.1377(14) 0.1088(10) 0.3030(9) 0.026(2) Uani 0.432(15) 1 d P A 2
C23B C 0.0755(16) 0.0215(9) 0.3519(6) 0.034(2) Uani 0.432(15) 1 d P A 2
H23B H 0.1069 0.0279 0.4216 0.041 Uiso 0.432(15) 1 calc PR A 2
C24B C -0.0348(18) -0.0767(9) 0.2971(8) 0.044(3) Uani 0.432(15) 1 d P A 2
H24B H -0.078 -0.1387 0.3291 0.053 Uiso 0.432(15) 1 calc PR A 2
C25B C -0.0812(15) -0.0845(8) 0.1969(7) 0.036(2) Uani 0.432(15) 1 d P A 2
H25B H -0.1559 -0.1512 0.1587 0.044 Uiso 0.432(15) 1 calc PR A 2
C26B C -0.0160(11) 0.0076(7) 0.1535(7) 0.029(2) Uiso 0.432(15) 1 d P A 2
H26B H -0.0489 0.0042 0.0846 0.035 Uiso 0.432(15) 1 calc PR A 2
N6B N 0.0924(13) 0.1020(9) 0.2052(8) 0.0200(18) Uani 0.432(15) 1 d P A 2
N4 N 0.2642(3) 0.3311(2) 0.31739(17) 0.0414(6) Uani 1 1 d . A .
N5 N 0.3107(2) 0.41963(19) 0.15326(16) 0.0322(5) Uani 1 1 d . A .
C27 C -0.1487(4) 0.2017(2) 0.0563(3) 0.0543(8) Uani 1 1 d . . .
H27A H -0.1111 0.1817 -0.0076 0.081 Uiso 1 1 calc R A .
H27B H -0.2298 0.2367 0.0449 0.081 Uiso 1 1 calc R . .
H27C H -0.189 0.132 0.0831 0.081 Uiso 1 1 calc R . .
O10 O -0.0271(2) 0.28117(15) 0.12659(14) 0.0370(4) Uani 1 1 d . A .
H10O H -0.028(4) 0.343(3) 0.123(3) 0.055 Uiso 1 1 d . . .
N7 N 0.366(2) 0.1779(14) 0.0454(15) 0.047(8) Uani 0.568(15) 1 d P A 1
O5A O 0.2300(12) 0.1890(8) 0.0385(8) 0.0398(18) Uani 0.568(15) 1 d P A 1
O6A O 0.4026(14) 0.1246(6) -0.0290(7) 0.072(3) Uani 0.568(15) 1 d P A 1
O4A O 0.4536(11) 0.2220(8) 0.1236(8) 0.049(2) Uani 0.568(15) 1 d P A 1
N7B N 0.3047(19) 0.1588(13) 0.0062(11) 0.036(3) Uani 0.432(15) 1 d P A 2
O5B O 0.1734(13) 0.1748(11) 0.0157(8) 0.030(2) Uani 0.432(15) 1 d P A 2
O6B O 0.3266(12) 0.1169(6) -0.0774(8) 0.057(3) Uani 0.432(15) 1 d P A 2
O4B O 0.405(3) 0.1949(19) 0.0796(17) 0.045(7) Uani 0.432(15) 1 d P A 2
N8 N 0.9866(2) 0.56488(16) 0.14735(14) 0.0245(4) Uani 1 1 d . . .
O7 O 0.9008(2) 0.47343(14) 0.09358(13) 0.0339(4) Uani 1 1 d . . .
O8 O 0.9673(2) 0.65880(14) 0.14017(13) 0.0366(4) Uani 1 1 d . . .
O9 O 1.09146(19) 0.56029(14) 0.21021(12) 0.0280(4) 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
O5A Cu1 N6A 98.9(4) y
O5A Cu1 N5 95.1(3) y
N6A Cu1 N5 158.0(3) y
O5A Cu1 N4 153.9(3) y
N6A Cu1 N4 77.1(3) y
N5 Cu1 N4 82.88(9) y
O5A Cu1 N6B 92.0(4) y
N6A Cu1 N6B 14.7(3) y
N5 Cu1 N6B 171.9(3) y
N4 Cu1 N6B 89.0(3) y
O5A Cu1 O5B 14.5(4) y
N6A Cu1 O5B 98.1(4) y
N5 Cu1 O5B 99.6(3) y
N4 Cu1 O5B 167.7(3) y
N6B Cu1 O5B 88.3(4) y
O5A Cu1 O10 99.0(3) y
N6A Cu1 O10 100.9(3) y
N5 Cu1 O10 93.52(7) y
N4 Cu1 O10 107.08(8) y
N6B Cu1 O10 89.2(3) y
O5B Cu1 O10 84.9(3) y
O5A Cu1 O4B 39.8(5) y
N6A Cu1 O4B 92.5(5) y
N5 Cu1 O4B 87.5(5) y
N4 Cu1 O4B 114.2(5) y
N6B Cu1 O4B 95.6(5) y
O5B Cu1 O4B 54.2(5) y
O10 Cu1 O4B 138.5(5) y
O5A Cu1 O4A 54.9(3) y
N6A Cu1 O4A 91.5(3) y
N5 Cu1 O4A 82.8(2) y
N4 Cu1 O4A 99.1(2) y
N6B Cu1 O4A 98.2(3) y
O5B Cu1 O4A 69.4(3) y
O10 Cu1 O4A 152.9(2) y
O4B Cu1 O4A 15.2(4) y
C6 C1 C2 117.2(3) ?
C6 C1 H1 121.4 ?
C2 C1 H1 121.4 ?
C3 C2 C1 124.2(3) ?
C3 C2 N1 117.6(2) ?
C1 C2 N1 118.1(3) ?
C2 C3 C4 117.3(3) ?
C2 C3 H3 121.3 ?
C4 C3 H3 121.3 ?
C3 C4 C5 120.4(3) ?
C3 C4 H4 119.8 ?
C5 C4 H4 119.8 ?
C4 C5 C6 120.5(3) ?
C4 C5 H5 119.7 ?
C6 C5 H5 119.7 ?
C1 C6 N2 123.5(3) ?
C1 C6 C5 120.3(2) ?
N2 C6 C5 116.3(3) ?
O3 C7 N3 124.0(2) ?
O3 C7 N2 124.6(2) ?
N3 C7 N2 111.4(2) ?
C9 C8 C13 120.9(2) ?
C9 C8 N3 120.3(2) ?
C13 C8 N3 118.7(2) ?
C8 C9 C10 119.9(3) ?
C8 C9 H9 120 ?
C10 C9 H9 120 ?
C11 C10 C9 120.1(3) ?
C11 C10 H10 120 ?
C9 C10 H10 120 ?
C12 C11 C10 119.6(2) ?
C12 C11 H11 120.2 ?
C10 C11 H11 120.2 ?
C11 C12 C13 121.8(3) ?
C11 C12 H12 119.1 ?
C13 C12 H12 119.1 ?
C8 C13 C12 117.8(2) ?
C8 C13 C14 122.6(2) ?
C12 C13 C14 119.6(2) ?
N4 C14 C13 114.7(2) ?
N4 C14 H14A 108.6 ?
C13 C14 H14A 108.6 ?
N4 C14 H14B 108.6 ?
C13 C14 H14B 108.6 ?
H14A C14 H14B 107.6 ?
N4 C15 C16 110.4(2) ?
N4 C15 H15A 109.6 ?
C16 C15 H15A 109.6 ?
N4 C15 H15B 109.6 ?
C16 C15 H15B 109.6 ?
H15A C15 H15B 108.1 ?
N5 C16 C17 122.2(2) ?
N5 C16 C15 115.0(3) ?
C17 C16 C15 122.8(3) ?
C16 C17 C18 119.0(3) ?
C16 C17 H17 120.5 ?
C18 C17 H17 120.5 ?
C19 C18 C17 118.8(3) ?
C19 C18 H18 120.6 ?
C17 C18 H18 120.6 ?
C18 C19 C20 119.5(2) ?
C18 C19 H19 120.2 ?
C20 C19 H19 120.2 ?
N5 C20 C19 121.7(3) ?
N5 C20 H20 119.2 ?
C19 C20 H20 119.2 ?
O2 N1 O1 123.4(3) ?
O2 N1 C2 118.6(2) ?
O1 N1 C2 118.1(3) ?
C7 N2 C6 128.6(3) ?
C7 N2 H2N 113(2) ?
C6 N2 H2N 114(2) ?
C7 N3 C8 127.0(2) ?
C7 N3 H3N 119(2) ?
C8 N3 H3N 114(2) ?
N4 C21A C22A 101.6(6) ?
N4 C21A H21A 111.5 ?
C22A C21A H21A 111.5 ?
N4 C21A H21B 111.5 ?
C22A C21A H21B 111.5 ?
H21A C21A H21B 109.3 ?
N6A C22A C23A 122.8(9) ?
N6A C22A C21A 115.3(7) ?
C23A C22A C21A 121.9(8) ?
C24A C23A C22A 117.9(7) ?
C24A C23A H23A 121.1 ?
C22A C23A H23A 121.1 ?
C25A C24A C23A 120.8(6) ?
C25A C24A H24A 119.6 ?
C23A C24A H24A 119.6 ?
C24A C25A C26A 118.5(7) ?
C24A C25A H25A 120.7 ?
C26A C25A H25A 120.7 ?
N6A C26A C25A 120.9(8) ?
N6A C26A H26A 119.5 ?
C25A C26A H26A 119.5 ?
C22A N6A C26A 119.1(8) ?
C22A N6A Cu1 118.1(6) ?
C26A N6A Cu1 122.6(6) ?
C22B C21B N4 118.1(8) ?
C22B C21B H21C 107.8 ?
N4 C21B H21C 107.8 ?
C22B C21B H21D 107.8 ?
N4 C21B H21D 107.8 ?
H21C C21B H21D 107.1 ?
N6B C22B C23B 121.5(8) ?
N6B C22B C21B 113.9(9) ?
C23B C22B C21B 124.5(10) ?
C22B C23B C24B 118.5(8) ?
C22B C23B H23B 120.8 ?
C24B C23B H23B 120.8 ?
C25B C24B C23B 120.3(8) ?
C25B C24B H24B 119.9 ?
C23B C24B H24B 119.9 ?
C24B C25B C26B 118.0(8) ?
C24B C25B H25B 121 ?
C26B C25B H25B 121 ?
N6B C26B C25B 122.2(8) ?
N6B C26B H26B 118.9 ?
C25B C26B H26B 118.9 ?
C22B N6B C26B 119.5(9) ?
C22B N6B Cu1 108.0(6) ?
C26B N6B Cu1 132.2(7) ?
C21A N4 C15 103.7(5) ?
C21A N4 C14 114.7(4) ?
C15 N4 C14 113.1(2) ?
C21A N4 C21B 21.8(4) ?
C15 N4 C21B 124.3(5) ?
C14 N4 C21B 107.3(5) ?
C21A N4 Cu1 110.9(4) ?
C15 N4 Cu1 107.59(16) ?
C14 N4 Cu1 106.75(17) ?
C21B N4 Cu1 95.2(5) ?
C20 N5 C16 118.8(2) ?
C20 N5 Cu1 126.06(19) ?
C16 N5 Cu1 115.12(17) ?
O10 C27 H27A 109.5 ?
O10 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
O10 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C27 O10 Cu1 126.62(18) ?
C27 O10 H10O 108(3) ?
Cu1 O10 H10O 116(3) ?
O4A N7 O6A 122.8(18) ?
O4A N7 O5A 119.3(17) ?
O6A N7 O5A 117.9(15) ?
N7 O5A Cu1 108.3(9) ?
N7 O4A Cu1 77.1(11) ?
O6B N7B O4B 123(2) ?
O6B N7B O5B 118.1(11) ?
O4B N7B O5B 119(2) ?
N7B O5B Cu1 103.4(7) ?
N7B O4B Cu1 83.9(18) ?
O8 N8 O7 120.6(2) ?
O8 N8 O9 120.4(2) ?
O7 N8 O9 119.00(18) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O5A 1.910(11) y
Cu1 N6A 1.927(10) y
Cu1 N5 1.978(2) y
Cu1 N4 2.038(2) y
Cu1 N6B 2.116(11) y
Cu1 O5B 2.121(12) y
Cu1 O10 2.221(2) y
Cu1 O4B 2.57(2) y
Cu1 O4A 2.616(9) y
C1 C6 1.373(4) ?
C1 C2 1.394(4) ?
C1 H1 0.95 ?
C2 C3 1.378(4) ?
C2 N1 1.478(4) ?
C3 C4 1.381(5) ?
C3 H3 0.95 ?
C4 C5 1.387(4) ?
C4 H4 0.95 ?
C5 C6 1.401(4) ?
C5 H5 0.95 ?
C6 N2 1.390(3) ?
C7 O3 1.221(3) ?
C7 N3 1.362(3) ?
C7 N2 1.367(3) ?
C8 C9 1.390(4) ?
C8 C13 1.394(4) ?
C8 N3 1.413(3) ?
C9 C10 1.390(3) ?
C9 H9 0.95 ?
C10 C11 1.383(4) ?
C10 H10 0.95 ?
C11 C12 1.379(4) ?
C11 H11 0.95 ?
C12 C13 1.400(3) ?
C12 H12 0.95 ?
C13 C14 1.507(3) ?
C14 N4 1.504(3) ?
C14 H14A 0.99 ?
C14 H14B 0.99 ?
C15 N4 1.478(4) ?
C15 C16 1.511(4) ?
C15 H15A 0.99 ?
C15 H15B 0.99 ?
C16 N5 1.346(4) ?
C16 C17 1.375(4) ?
C17 C18 1.385(4) ?
C17 H17 0.95 ?
C18 C19 1.377(4) ?
C18 H18 0.95 ?
C19 C20 1.380(4) ?
C19 H19 0.95 ?
C20 N5 1.343(3) ?
C20 H20 0.95 ?
O1 N1 1.223(3) ?
O2 N1 1.218(4) ?
N2 H2N 0.80(3) ?
N3 H3N 0.75(3) ?
C21A N4 1.465(9) ?
C21A C22A 1.484(9) ?
C21A H21A 0.99 ?
C21A H21B 0.99 ?
C22A N6A 1.331(12) ?
C22A C23A 1.387(10) ?
C23A C24A 1.384(10) ?
C23A H23A 0.95 ?
C24A C25A 1.365(11) ?
C24A H24A 0.95 ?
C25A C26A 1.404(9) ?
C25A H25A 0.95 ?
C26A N6A 1.363(8) ?
C26A H26A 0.95 ?
C21B C22B 1.483(11) ?
C21B N4 1.584(13) ?
C21B H21C 0.99 ?
C21B H21D 0.99 ?
C22B N6B 1.341(15) ?
C22B C23B 1.375(14) ?
C23B C24B 1.393(13) ?
C23B H23B 0.95 ?
C24B C25B 1.373(12) ?
C24B H24B 0.95 ?
C25B C26B 1.379(12) ?
C25B H25B 0.95 ?
C26B N6B 1.345(10) ?
C26B H26B 0.95 ?
C27 O10 1.423(4) ?
C27 H27A 0.98 ?
C27 H27B 0.98 ?
C27 H27C 0.98 ?
O10 H10O 0.77(3) ?
N7 O4A 1.22(2) ?
N7 O6A 1.233(19) ?
N7 O5A 1.30(2) ?
N7B O6B 1.224(17) ?
N7B O4B 1.23(3) ?
N7B O5B 1.30(2) ?
N8 O8 1.242(2) ?
N8 O7 1.250(3) ?
N8 O9 1.259(2) ?
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
N2 H2N O9 0.80(3) 2.10(3) 2.857(3) 160(3) 1_455
N3 H3N O9 0.75(3) 2.26(3) 2.928(3) 149(3) 1_455
O10 H10O O7 0.77(3) 2.00(4) 2.740(2) 161(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 2.4(5)
C6 C1 C2 N1 -175.6(3)
C1 C2 C3 C4 -2.1(4)
N1 C2 C3 C4 175.8(3)
C2 C3 C4 C5 0.6(4)
C3 C4 C5 C6 0.6(4)
C2 C1 C6 N2 177.9(3)
C2 C1 C6 C5 -1.0(4)
C4 C5 C6 C1 -0.4(4)
C4 C5 C6 N2 -179.3(3)
C13 C8 C9 C10 -0.1(4)
N3 C8 C9 C10 176.1(2)
C8 C9 C10 C11 -1.5(4)
C9 C10 C11 C12 0.7(4)
C10 C11 C12 C13 1.7(4)
C9 C8 C13 C12 2.4(4)
N3 C8 C13 C12 -173.9(2)
C9 C8 C13 C14 -179.2(2)
N3 C8 C13 C14 4.6(3)
C11 C12 C13 C8 -3.2(4)
C11 C12 C13 C14 178.3(2)
C8 C13 C14 N4 96.0(3)
C12 C13 C14 N4 -85.6(3)
N4 C15 C16 N5 -24.8(3)
N4 C15 C16 C17 158.4(3)
N5 C16 C17 C18 -0.2(4)
C15 C16 C17 C18 176.3(2)
C16 C17 C18 C19 1.4(4)
C17 C18 C19 C20 -0.8(4)
C18 C19 C20 N5 -0.9(4)
C3 C2 N1 O2 177.3(3)
C1 C2 N1 O2 -4.6(4)
C3 C2 N1 O1 -2.3(4)
C1 C2 N1 O1 175.8(3)
O3 C7 N2 C6 13.4(5)
N3 C7 N2 C6 -166.0(3)
C1 C6 N2 C7 -7.9(5)
C5 C6 N2 C7 171.0(3)
O3 C7 N3 C8 5.2(5)
N2 C7 N3 C8 -175.3(3)
C9 C8 N3 C7 38.6(4)
C13 C8 N3 C7 -145.2(3)
N4 C21A C22A N6A 32.7(10)
N4 C21A C22A C23A -148.4(7)
N6A C22A C23A C24A 0.8(11)
C21A C22A C23A C24A -178.1(7)
C22A C23A C24A C25A 0.0(10)
C23A C24A C25A C26A -0.2(11)
C24A C25A C26A N6A -0.2(10)
C23A C22A N6A C26A -1.2(13)
C21A C22A N6A C26A 177.7(7)
C23A C22A N6A Cu1 173.9(6)
C21A C22A N6A Cu1 -7.2(11)
C25A C26A N6A C22A 1.0(11)
C25A C26A N6A Cu1 -174.0(5)
O5A Cu1 N6A C22A 139.0(8)
N5 Cu1 N6A C22A 10.1(13)
N4 Cu1 N6A C22A -14.7(7)
N6B Cu1 N6A C22A -158(3)
O5B Cu1 N6A C22A 153.7(8)
O10 Cu1 N6A C22A -120.0(7)
O4B Cu1 N6A C22A 99.5(9)
O4A Cu1 N6A C22A 84.3(8)
O5A Cu1 N6A C26A -46.0(8)
N5 Cu1 N6A C26A -174.9(3)
N4 Cu1 N6A C26A 160.3(7)
N6B Cu1 N6A C26A 17.1(16)
O5B Cu1 N6A C26A -31.3(8)
O10 Cu1 N6A C26A 55.0(7)
O4B Cu1 N6A C26A -85.5(8)
O4A Cu1 N6A C26A -100.7(7)
N4 C21B C22B N6B 39.1(13)
N4 C21B C22B C23B -144.9(9)
N6B C22B C23B C24B 1.3(15)
C21B C22B C23B C24B -174.5(9)
C22B C23B C24B C25B -1.0(13)
C23B C24B C25B C26B -0.3(13)
C24B C25B C26B N6B 1.5(13)
C23B C22B N6B C26B -0.2(16)
C21B C22B N6B C26B 176.0(9)
C23B C22B N6B Cu1 173.8(8)
C21B C22B N6B Cu1 -10.0(11)
C25B C26B N6B C22B -1.3(14)
C25B C26B N6B Cu1 -173.5(8)
O5A Cu1 N6B C22B 141.6(8)
N6A Cu1 N6B C22B 23.4(17)
N5 Cu1 N6B C22B -10(3)
N4 Cu1 N6B C22B -12.4(7)
O5B Cu1 N6B C22B 155.6(8)
O10 Cu1 N6B C22B -119.5(7)
O4B Cu1 N6B C22B 101.9(9)
O4A Cu1 N6B C22B 86.7(8)
O5A Cu1 N6B C26B -45.5(10)
N6A Cu1 N6B C26B -164(3)
N5 Cu1 N6B C26B 162.8(15)
N4 Cu1 N6B C26B 160.5(9)
O5B Cu1 N6B C26B -31.5(10)
O10 Cu1 N6B C26B 53.4(9)
O4B Cu1 N6B C26B -85.3(11)
O4A Cu1 N6B C26B -100.4(10)
C22A C21A N4 C15 -158.5(5)
C22A C21A N4 C14 77.7(6)
C22A C21A N4 C21B 3.0(16)
C22A C21A N4 Cu1 -43.3(7)
C16 C15 N4 C21A 149.6(4)
C16 C15 N4 C14 -85.5(3)
C16 C15 N4 C21B 141.4(6)
C16 C15 N4 Cu1 32.1(3)
C13 C14 N4 C21A 59.3(6)
C13 C14 N4 C15 -59.4(3)
C13 C14 N4 C21B 81.3(5)
C13 C14 N4 Cu1 -177.55(16)
C22B C21B N4 C21A 180(3)
C22B C21B N4 C15 -158.4(7)
C22B C21B N4 C14 66.4(10)
C22B C21B N4 Cu1 -42.9(9)
O5A Cu1 N4 C21A -50.0(8)
N6A Cu1 N4 C21A 33.8(5)
N5 Cu1 N4 C21A -137.1(5)
N6B Cu1 N4 C21A 42.6(5)
O5B Cu1 N4 C21A -34.7(16)
O10 Cu1 N4 C21A 131.4(5)
O4B Cu1 N4 C21A -53.1(7)
O4A Cu1 N4 C21A -55.6(5)
O5A Cu1 N4 C15 62.8(7)
N6A Cu1 N4 C15 146.6(3)
N5 Cu1 N4 C15 -24.28(17)
N6B Cu1 N4 C15 155.4(3)
O5B Cu1 N4 C15 78.1(16)
O10 Cu1 N4 C15 -115.79(17)
O4B Cu1 N4 C15 59.7(5)
O4A Cu1 N4 C15 57.2(2)
O5A Cu1 N4 C14 -175.5(6)
N6A Cu1 N4 C14 -91.7(3)
N5 Cu1 N4 C14 97.40(16)
N6B Cu1 N4 C14 -82.9(3)
O5B Cu1 N4 C14 -160.2(15)
O10 Cu1 N4 C14 5.89(17)
O4B Cu1 N4 C14 -178.6(5)
O4A Cu1 N4 C14 178.9(2)
O5A Cu1 N4 C21B -65.7(8)
N6A Cu1 N4 C21B 18.1(5)
N5 Cu1 N4 C21B -152.8(5)
N6B Cu1 N4 C21B 26.9(5)
O5B Cu1 N4 C21B -50.3(16)
O10 Cu1 N4 C21B 115.7(5)
O4B Cu1 N4 C21B -68.8(7)
O4A Cu1 N4 C21B -71.3(5)
C19 C20 N5 C16 2.1(3)
C19 C20 N5 Cu1 179.46(18)
C17 C16 N5 C20 -1.5(4)
C15 C16 N5 C20 -178.3(2)
C17 C16 N5 Cu1 -179.2(2)
C15 C16 N5 Cu1 4.0(3)
O5A Cu1 N5 C20 40.5(4)
N6A Cu1 N5 C20 170.0(7)
N4 Cu1 N5 C20 -165.7(2)
N6B Cu1 N5 C20 -168(2)
O5B Cu1 N5 C20 26.5(4)
O10 Cu1 N5 C20 -58.87(19)
O4B Cu1 N5 C20 79.6(5)
O4A Cu1 N5 C20 94.1(3)
O5A Cu1 N5 C16 -142.1(3)
N6A Cu1 N5 C16 -12.6(8)
N4 Cu1 N5 C16 11.79(17)
N6B Cu1 N5 C16 9(2)
O5B Cu1 N5 C16 -156.0(3)
O10 Cu1 N5 C16 118.58(17)
O4B Cu1 N5 C16 -103.0(5)
O4A Cu1 N5 C16 -88.4(3)
O5A Cu1 O10 C27 36.8(4)
N6A Cu1 O10 C27 -64.2(4)
N5 Cu1 O10 C27 132.5(2)
N4 Cu1 O10 C27 -143.9(2)
N6B Cu1 O10 C27 -55.2(4)
O5B Cu1 O10 C27 33.2(4)
O4B Cu1 O10 C27 42.4(7)
O4A Cu1 O10 C27 51.4(5)
O4A N7 O5A Cu1 -6.6(17)
O6A N7 O5A Cu1 174.6(9)
N6A Cu1 O5A N7 -82.2(9)
N5 Cu1 O5A N7 80.8(8)
N4 Cu1 O5A N7 -3.4(13)
N6B Cu1 O5A N7 -95.3(9)
O5B Cu1 O5A N7 -170(3)
O10 Cu1 O5A N7 175.2(8)
O4B Cu1 O5A N7 1.0(12)
O4A Cu1 O5A N7 3.3(9)
O6A N7 O4A Cu1 -176.6(15)
O5A N7 O4A Cu1 4.7(12)
O5A Cu1 O4A N7 -3.4(9)
N6A Cu1 O4A N7 96.4(10)
N5 Cu1 O4A N7 -104.9(9)
N4 Cu1 O4A N7 173.6(9)
N6B Cu1 O4A N7 83.3(10)
O5B Cu1 O4A N7 -1.7(9)
O10 Cu1 O4A N7 -21.2(12)
O4B Cu1 O4A N7 2(2)
O6B N7B O5B Cu1 -174.7(11)
O4B N7B O5B Cu1 -1(2)
O5A Cu1 O5B N7B 7.0(18)
N6A Cu1 O5B N7B -87.0(10)
N5 Cu1 O5B N7B 80.0(9)
N4 Cu1 O5B N7B -21(2)
N6B Cu1 O5B N7B -97.9(9)
O10 Cu1 O5B N7B 172.8(9)
O4B Cu1 O5B N7B 0.3(12)
O4A Cu1 O5B N7B 1.5(8)
O6B N7B O4B Cu1 174.3(16)
O5B N7B O4B Cu1 0.4(18)
O5A Cu1 O4B N7B -2.9(10)
N6A Cu1 O4B N7B 98.0(15)
N5 Cu1 O4B N7B -104.0(14)
N4 Cu1 O4B N7B 175.0(12)
N6B Cu1 O4B N7B 83.5(15)
O5B Cu1 O4B N7B -0.3(12)
O10 Cu1 O4B N7B -11.6(19)
O4A Cu1 O4B N7B -176(3)
