#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:24:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180077 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/23/7052356.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_7052356
loop_
_publ_author_name
'Hélène Casellas'
'Chiara Massera'
'Francesco Buda'
'Patrick Gamez'
'Jan Reedijk'
_publ_section_title
;
 Crystallographic evidence of theoretically novel anion--π
 interactions
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1561
_journal_paper_doi               10.1039/b608172j
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C98 H102 Cu4 N48 O36'
_chemical_formula_weight         2782.44
_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                88.648(3)
_cell_angle_beta                 76.965(3)
_cell_angle_gamma                69.770(3)
_cell_formula_units_Z            1
_cell_length_a                   13.170(2)
_cell_length_b                   14.881(3)
_cell_length_c                   16.134(3)
_cell_measurement_reflns_used    9310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.46
_cell_volume                     2885.4(9)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Bruker AXS Smart 1000'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '8.192 pixels/mm'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27369
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.756691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS (1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         10087
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0598
_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)+(0.0850P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                5612
_reflns_number_total             10087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608172j.txt
_cod_data_source_block           hc213
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052356
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 -0.23991(5) 0.46239(4) 0.90748(4) 0.03726(19) Uani 1 1 d . . .
Cu2 Cu 0.30936(5) -0.00284(5) 0.72229(4) 0.0456(2) Uani 1 1 d . . .
N1 N -0.0791(3) 0.1623(3) 0.7991(2) 0.0374(10) Uani 1 1 d . . .
N2 N -0.1534(3) 0.2125(3) 0.6778(3) 0.0382(10) Uani 1 1 d . . .
N3 N 0.0009(3) 0.0656(3) 0.6691(3) 0.0383(10) Uani 1 1 d . . .
N4 N -0.2365(3) 0.2949(3) 0.8115(2) 0.0343(10) Uani 1 1 d . . .
N5 N -0.3283(3) 0.4597(3) 0.8195(3) 0.0374(10) Uani 1 1 d . . .
N6 N -0.2737(3) 0.3489(3) 0.9544(3) 0.0388(10) Uani 1 1 d . . .
N7 N 0.0756(3) 0.0233(3) 0.7865(3) 0.0395(10) Uani 1 1 d . . .
N8 N 0.2396(4) -0.1032(3) 0.7274(3) 0.0435(11) Uani 1 1 d . . .
N9 N 0.2130(4) 0.0424(3) 0.8448(3) 0.0465(11) Uani 1 1 d . . .
N10 N -0.0632(3) 0.1244(3) 0.5501(3) 0.0405(10) Uani 1 1 d . . .
N11 N -0.0797(5) 0.3407(3) 0.5358(3) 0.0485(12) Uani 1 1 d . . .
N12 N 0.1022(3) 0.2992(3) 0.7112(3) 0.0418(11) Uani 1 1 d . . .
N13 N -0.0513(3) 0.3968(3) 0.6568(3) 0.0420(11) Uani 1 1 d . . .
N14 N 0.0797(3) 0.2523(3) 0.5783(3) 0.0419(11) Uani 1 1 d . . .
N15 N 0.2364(3) 0.1704(3) 0.6307(3) 0.0400(10) Uani 1 1 d . . .
N16 N 0.3180(4) 0.0086(3) 0.5951(3) 0.0525(12) Uani 1 1 d . . .
N17 N 0.3624(3) 0.1075(3) 0.7164(3) 0.0436(11) Uani 1 1 d . . .
N18 N -0.0299(3) 0.4353(3) 0.7879(3) 0.0407(10) Uani 1 1 d . . .
N19 N -0.0836(3) 0.4125(3) 0.9322(3) 0.0411(10) Uani 1 1 d . . .
N20 N -0.1918(3) 0.5632(3) 0.8460(3) 0.0413(11) Uani 1 1 d . . .
C1 C -0.1523(4) 0.2190(3) 0.7587(3) 0.0331(11) Uani 1 1 d . . .
C2 C -0.0728(4) 0.1347(4) 0.6346(3) 0.0370(12) Uani 1 1 d . . .
C3 C -0.0062(4) 0.0866(3) 0.7498(3) 0.0355(12) Uani 1 1 d . . .
C4 C -0.3096(4) 0.3758(4) 0.7794(3) 0.0357(12) Uani 1 1 d . . .
C5 C -0.3587(4) 0.3684(4) 0.7134(3) 0.0455(14) Uani 1 1 d . . .
H5 H -0.3451 0.3094 0.6865 0.061(3) Uiso 1 1 calc R . .
C6 C -0.4288(5) 0.4527(5) 0.6896(4) 0.0579(16) Uani 1 1 d . . .
H6 H -0.4612 0.4512 0.6443 0.061(3) Uiso 1 1 calc R . .
C7 C -0.4508(5) 0.5376(4) 0.7318(4) 0.0594(17) Uani 1 1 d . . .
H7 H -0.4994 0.5940 0.7164 0.061(3) Uiso 1 1 calc R . .
C8 C -0.4013(4) 0.5394(4) 0.7963(4) 0.0510(15) Uani 1 1 d . . .
H8 H -0.4182 0.5976 0.8258 0.061(3) Uiso 1 1 calc R . .
C9 C -0.2664(4) 0.2803(3) 0.8994(3) 0.0354(12) Uani 1 1 d . . .
C10 C -0.2890(5) 0.1985(4) 0.9261(4) 0.0504(15) Uani 1 1 d . . .
H10 H -0.2834 0.1515 0.8866 0.061(3) Uiso 1 1 calc R . .
C11 C -0.3197(5) 0.1882(4) 1.0115(4) 0.0607(17) Uani 1 1 d . . .
H11 H -0.3351 0.1339 1.0307 0.061(3) Uiso 1 1 calc R . .
C12 C -0.3278(5) 0.2589(5) 1.0688(4) 0.0630(17) Uani 1 1 d . . .
H12 H -0.3475 0.2523 1.1271 0.061(3) Uiso 1 1 calc R . .
C13 C -0.3066(5) 0.3382(4) 1.0394(3) 0.0508(15) Uani 1 1 d . . .
H13 H -0.3148 0.3868 1.0783 0.061(3) Uiso 1 1 calc R . .
C14 C 0.1295(4) -0.0745(4) 0.7544(3) 0.0382(12) Uani 1 1 d . . .
C15 C 0.0701(5) -0.1342(4) 0.7576(4) 0.0508(15) Uani 1 1 d . . .
H15 H -0.0071 -0.1112 0.7748 0.061(3) Uiso 1 1 calc R . .
C16 C 0.1296(6) -0.2313(4) 0.7340(4) 0.0599(17) Uani 1 1 d . . .
H16 H 0.0925 -0.2747 0.7367 0.061(3) Uiso 1 1 calc R . .
C17 C 0.2426(5) -0.2618(4) 0.7069(4) 0.0546(15) Uani 1 1 d . . .
H17 H 0.2835 -0.3262 0.6909 0.061(3) Uiso 1 1 calc R . .
C18 C 0.2939(5) -0.1976(4) 0.7037(4) 0.0561(16) Uani 1 1 d . . .
H18 H 0.3708 -0.2190 0.6841 0.061(3) Uiso 1 1 calc R . .
C19 C 0.1063(5) 0.0519(4) 0.8577(3) 0.0407(13) Uani 1 1 d . . .
C20 C 0.0325(5) 0.0855(4) 0.9342(4) 0.0578(16) Uani 1 1 d . . .
H20 H -0.0419 0.0923 0.9411 0.061(3) Uiso 1 1 calc R . .
C21 C 0.0700(7) 0.1092(5) 1.0013(4) 0.0682(19) Uani 1 1 d . . .
H21 H 0.0213 0.1322 1.0539 0.061(3) Uiso 1 1 calc R . .
C22 C 0.1810(7) 0.0981(5) 0.9884(4) 0.0691(19) Uani 1 1 d . . .
H22 H 0.2089 0.1135 1.0321 0.061(3) Uiso 1 1 calc R . .
C23 C 0.2473(6) 0.0647(4) 0.9117(4) 0.0591(16) Uani 1 1 d . . .
H23 H 0.3222 0.0563 0.9038 0.061(3) Uiso 1 1 calc R . .
C24 C -0.1271(5) 0.1999(4) 0.5033(3) 0.0469(14) Uani 1 1 d . . .
H24A H -0.1989 0.2350 0.5402 0.045(6) Uiso 1 1 calc R . .
H24B H -0.1400 0.1709 0.4552 0.045(6) Uiso 1 1 calc R . .
C25 C -0.0677(5) 0.2692(4) 0.4711(3) 0.0497(14) Uani 1 1 d . . .
H25A H 0.0108 0.2331 0.4496 0.045(6) Uiso 1 1 calc R . .
H25B H -0.0965 0.3017 0.4241 0.045(6) Uiso 1 1 calc R . .
C26 C 0.0213(4) 0.0409(3) 0.5000(3) 0.0398(13) Uani 1 1 d . . .
H26A H 0.0868 0.0209 0.5236 0.045(6) Uiso 1 1 calc R . .
H26B H 0.0428 0.0578 0.4419 0.045(6) Uiso 1 1 calc R . .
C27 C 0.1343(4) 0.2444(3) 0.6390(3) 0.0365(12) Uani 1 1 d . . .
C28 C -0.0156(4) 0.3289(4) 0.5909(3) 0.0407(13) Uani 1 1 d . . .
C29 C 0.0096(4) 0.3748(4) 0.7131(3) 0.0375(12) Uani 1 1 d . . .
C30 C 0.2799(4) 0.0954(4) 0.5661(3) 0.0413(13) Uani 1 1 d . . .
C31 C 0.2853(5) 0.1108(4) 0.4803(4) 0.0551(15) Uani 1 1 d . . .
H5A H 0.2596 0.1726 0.4620 0.061(3) Uiso 1 1 calc R . .
C32 C 0.3297(5) 0.0321(5) 0.4228(4) 0.0698(19) Uani 1 1 d . . .
H6A H 0.3338 0.0399 0.3649 0.061(3) Uiso 1 1 calc R . .
C33 C 0.3673(7) -0.0566(6) 0.4518(5) 0.085(2) Uani 1 1 d . . .
H7A H 0.3960 -0.1103 0.4139 0.061(3) Uiso 1 1 calc R . .
C34 C 0.3631(6) -0.0672(5) 0.5367(4) 0.076(2) Uani 1 1 d . . .
H8A H 0.3922 -0.1285 0.5552 0.061(3) Uiso 1 1 calc R . .
C35 C 0.3140(4) 0.1818(4) 0.6745(3) 0.0412(13) Uani 1 1 d . . .
C36 C 0.3408(4) 0.2638(4) 0.6706(4) 0.0510(15) Uani 1 1 d . . .
H10A H 0.3084 0.3143 0.6390 0.061(3) Uiso 1 1 calc R . .
C37 C 0.4163(5) 0.2687(5) 0.7145(5) 0.0634(18) Uani 1 1 d . . .
H11A H 0.4317 0.3250 0.7163 0.061(3) Uiso 1 1 calc R . .
C38 C 0.4689(5) 0.1924(5) 0.7554(4) 0.0639(18) Uani 1 1 d . . .
H12A H 0.5230 0.1945 0.7830 0.061(3) Uiso 1 1 calc R . .
C39 C 0.4408(5) 0.1123(5) 0.7553(4) 0.0605(17) Uani 1 1 d . . .
H13A H 0.4769 0.0594 0.7830 0.061(3) Uiso 1 1 calc R . .
C40 C -0.0961(4) 0.5325(4) 0.7864(3) 0.0386(12) Uani 1 1 d . . .
C41 C -0.0599(5) 0.5919(4) 0.7305(4) 0.0563(16) Uani 1 1 d . . .
H15A H 0.0062 0.5684 0.6891 0.061(3) Uiso 1 1 calc R . .
C42 C -0.1259(6) 0.6889(5) 0.7382(4) 0.0678(18) Uani 1 1 d . . .
H16A H -0.1057 0.7308 0.6998 0.061(3) Uiso 1 1 calc R . .
C43 C -0.2187(5) 0.7219(4) 0.8009(4) 0.0602(17) Uani 1 1 d . . .
H17A H -0.2608 0.7870 0.8081 0.061(3) Uiso 1 1 calc R . .
C44 C -0.2506(5) 0.6585(4) 0.8541(4) 0.0511(15) Uani 1 1 d . . .
H18A H -0.3150 0.6817 0.8972 0.061(3) Uiso 1 1 calc R . .
C45 C 0.0011(4) 0.4048(3) 0.8667(4) 0.0404(13) Uani 1 1 d . . .
C46 C 0.1107(5) 0.3729(4) 0.8730(4) 0.0521(15) Uani 1 1 d . . .
H20A H 0.1681 0.3689 0.8258 0.061(3) Uiso 1 1 calc R . .
C47 C 0.1321(5) 0.3467(4) 0.9527(5) 0.0625(18) Uani 1 1 d . . .
H21A H 0.2048 0.3223 0.9594 0.061(3) Uiso 1 1 calc R . .
C48 C 0.0436(6) 0.3578(4) 1.0213(4) 0.0607(17) Uani 1 1 d . . .
H22A H 0.0557 0.3430 1.0754 0.061(3) Uiso 1 1 calc R . .
C49 C -0.0604(5) 0.3902(4) 1.0088(4) 0.0517(15) Uani 1 1 d . . .
H23A H -0.1193 0.3976 1.0556 0.061(3) Uiso 1 1 calc R . .
N21 N 0.4995(6) -0.1515(5) 0.7589(6) 0.0798(19) Uani 1 1 d . . .
O1 O -0.3048(4) 0.5444(3) 1.0315(3) 0.0884(16) Uani 1 1 d . . .
O2 O -0.4490(6) 0.6012(6) 0.9930(5) 0.148(3) Uani 1 1 d . . .
O3 O -0.4526(5) 0.6276(5) 1.1197(4) 0.133(3) Uani 1 1 d . . .
N22 N -0.4033(5) 0.5923(4) 1.0510(4) 0.0649(14) Uani 1 1 d . . .
O4 O 0.4800(5) -0.1122(4) 0.6962(5) 0.116(2) Uani 1 1 d . . .
O5 O 0.4573(8) -0.1136(7) 0.8217(7) 0.185(4) Uani 1 1 d . . .
O6 O 0.5585(7) -0.2374(5) 0.7520(7) 0.183(4) Uani 1 1 d . . .
N23 N 0.2225(8) 0.0251(7) 0.2345(6) 0.114(3) Uiso 1 1 d D . .
O7 O 0.1947(7) 0.0362(6) 0.1697(5) 0.180(4) Uani 1 1 d D . .
O8 O 0.2838(9) -0.0508(7) 0.2463(7) 0.303(9) Uani 1 1 d D . .
O9 O 0.1639(6) 0.0847(5) 0.2963(5) 0.133(2) Uani 1 1 d D . .
N24 N 0.2792(7) 0.5116(5) 0.5753(6) 0.095(2) Uani 1 1 d . . .
O10 O 0.1986(7) 0.4959(8) 0.6053(7) 0.234(6) Uani 1 1 d . . .
O11 O 0.3475(8) 0.4993(7) 0.6158(6) 0.185(4) Uani 1 1 d . . .
O12 O 0.2946(6) 0.5378(7) 0.5024(5) 0.173(4) Uani 1 1 d . . .
O1W O 0.3929(9) 0.2988(8) 0.4374(7) 0.233(4) Uiso 1 1 d . . .
O2W O 0.5721(7) 0.3182(7) 0.4986(6) 0.185(3) Uiso 1 1 d . . .
O3W O 0.2423(5) 0.5301(5) 0.7999(4) 0.130(2) Uiso 1 1 d . . .
O4W O 0.1746(19) 0.4034(16) 0.4433(15) 0.454(12) Uiso 1 1 d . . .
O5W O 0.4187(11) 0.1636(10) 0.9955(9) 0.289(6) Uiso 1 1 d . . .
O6W O 0.5779(14) 0.0137(12) 0.9205(11) 0.332(7) Uiso 1 1 d . . .
H11N H -0.142(5) 0.384(4) 0.543(4) 0.052(19) Uiso 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 0.0000 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'
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
N6 Cu1 N20 171.65(17) . . ?
N6 Cu1 N5 87.20(16) . . ?
N20 Cu1 N5 89.96(16) . . ?
N6 Cu1 N19 92.34(17) . . ?
N20 Cu1 N19 85.36(17) . . ?
N5 Cu1 N19 144.09(17) . . ?
N6 Cu1 O1 93.41(17) . . ?
N20 Cu1 O1 94.59(18) . . ?
N5 Cu1 O1 126.51(18) . . ?
N19 Cu1 O1 89.38(18) . . ?
N17 Cu2 N8 173.63(17) . . ?
N17 Cu2 N16 86.43(19) . . ?
N8 Cu2 N16 91.98(18) . . ?
N17 Cu2 N9 91.57(17) . . ?
N8 Cu2 N9 86.34(17) . . ?
N16 Cu2 N9 146.40(18) . . ?
N17 Cu2 O4 93.95(19) . . ?
N8 Cu2 O4 92.2(2) . . ?
N16 Cu2 O4 90.8(3) . . ?
N9 Cu2 O4 122.8(2) . . ?
C1 N1 C3 112.2(4) . . ?
C1 N2 C2 113.5(4) . . ?
C3 N3 C2 112.9(4) . . ?
C1 N4 C9 117.8(4) . . ?
C1 N4 C4 123.3(4) . . ?
C9 N4 C4 117.3(4) . . ?
C4 N5 C8 118.0(4) . . ?
C4 N5 Cu1 118.8(3) . . ?
C8 N5 Cu1 123.1(4) . . ?
C9 N6 C13 118.2(5) . . ?
C9 N6 Cu1 117.8(3) . . ?
C13 N6 Cu1 123.9(4) . . ?
C3 N7 C19 122.1(4) . . ?
C3 N7 C14 120.4(4) . . ?
C19 N7 C14 117.4(4) . . ?
C14 N8 C18 116.9(5) . . ?
C14 N8 Cu2 117.1(3) . . ?
C18 N8 Cu2 126.0(4) . . ?
C19 N9 C23 117.1(5) . . ?
C19 N9 Cu2 116.3(3) . . ?
C23 N9 Cu2 126.6(4) . . ?
C2 N10 C26 120.5(4) . . ?
C2 N10 C24 122.2(4) . . ?
C26 N10 C24 116.9(4) . . ?
C28 N11 C25 125.3(5) . . ?
C27 N12 C29 112.0(4) . . ?
C29 N13 C28 113.1(4) . . ?
C27 N14 C28 113.8(4) . . ?
C27 N15 C30 123.8(4) . . ?
C27 N15 C35 118.6(4) . . ?
C30 N15 C35 115.7(4) . . ?
C30 N16 C34 117.2(5) . . ?
C30 N16 Cu2 118.6(4) . . ?
C34 N16 Cu2 124.1(4) . . ?
C35 N17 C39 118.8(5) . . ?
C35 N17 Cu2 117.5(4) . . ?
C39 N17 Cu2 123.7(4) . . ?
C29 N18 C40 120.3(4) . . ?
C29 N18 C45 122.9(4) . . ?
C40 N18 C45 116.7(4) . . ?
C45 N19 C49 117.5(5) . . ?
C45 N19 Cu1 116.5(3) . . ?
C49 N19 Cu1 126.0(4) . . ?
C40 N20 C44 117.5(5) . . ?
C40 N20 Cu1 116.2(3) . . ?
C44 N20 Cu1 126.0(4) . . ?
N2 C1 N1 127.9(4) . . ?
N2 C1 N4 118.6(4) . . ?
N1 C1 N4 113.5(4) . . ?
N10 C2 N2 117.9(4) . . ?
N10 C2 N3 117.0(4) . . ?
N2 C2 N3 125.1(4) . . ?
N3 C3 N1 127.8(5) . . ?
N3 C3 N7 115.7(4) . . ?
N1 C3 N7 116.4(4) . . ?
N5 C4 C5 122.8(5) . . ?
N5 C4 N4 114.0(4) . . ?
C5 C4 N4 123.2(5) . . ?
C6 C5 C4 116.9(5) . . ?
C7 C6 C5 120.7(6) . . ?
C8 C7 C6 119.3(5) . . ?
N5 C8 C7 122.3(5) . . ?
N6 C9 C10 122.0(5) . . ?
N6 C9 N4 117.2(4) . . ?
C10 C9 N4 120.7(4) . . ?
C11 C10 C9 118.8(5) . . ?
C10 C11 C12 119.6(6) . . ?
C13 C12 C11 119.3(6) . . ?
C12 C13 N6 122.0(5) . . ?
N8 C14 C15 123.6(5) . . ?
N8 C14 N7 115.6(4) . . ?
C15 C14 N7 120.7(5) . . ?
C14 C15 C16 117.6(5) . . ?
C17 C16 C15 119.5(6) . . ?
C18 C17 C16 118.9(6) . . ?
C17 C18 N8 123.6(6) . . ?
N9 C19 C20 122.3(5) . . ?
N9 C19 N7 114.9(5) . . ?
C20 C19 N7 122.8(5) . . ?
C19 C20 C21 119.2(6) . . ?
C22 C21 C20 118.6(6) . . ?
C23 C22 C21 118.2(6) . . ?
C22 C23 N9 124.5(6) . . ?
N10 C24 C25 112.0(4) . . ?
N11 C25 C24 113.5(5) . . ?
N10 C26 C26 111.0(5) . 2_556 ?
N14 C27 N12 127.4(5) . . ?
N14 C27 N15 118.8(4) . . ?
N12 C27 N15 113.7(4) . . ?
N11 C28 N14 118.7(5) . . ?
N11 C28 N13 116.8(5) . . ?
N14 C28 N13 124.5(5) . . ?
N13 C29 N12 128.4(5) . . ?
N13 C29 N18 116.2(4) . . ?
N12 C29 N18 115.2(4) . . ?
N16 C30 C31 122.9(5) . . ?
N16 C30 N15 113.6(5) . . ?
C31 C30 N15 123.4(5) . . ?
C32 C31 C30 118.4(6) . . ?
C33 C32 C31 119.1(6) . . ?
C32 C33 C34 120.0(6) . . ?
N16 C34 C33 122.4(7) . . ?
N17 C35 C36 121.9(5) . . ?
N17 C35 N15 116.1(5) . . ?
C36 C35 N15 121.9(5) . . ?
C37 C36 C35 118.0(6) . . ?
C38 C37 C36 120.6(6) . . ?
C37 C38 C39 118.5(6) . . ?
N17 C39 C38 122.0(6) . . ?
N20 C40 C41 123.0(5) . . ?
N20 C40 N18 115.7(5) . . ?
C41 C40 N18 121.1(5) . . ?
C40 C41 C42 117.6(5) . . ?
C43 C42 C41 120.1(6) . . ?
C42 C43 C44 119.3(6) . . ?
N20 C44 C43 122.3(5) . . ?
N19 C45 C46 123.5(5) . . ?
N19 C45 N18 114.6(4) . . ?
C46 C45 N18 121.8(5) . . ?
C45 C46 C47 117.5(6) . . ?
C48 C47 C46 118.9(6) . . ?
C49 C48 C47 119.1(6) . . ?
N19 C49 C48 123.5(6) . . ?
O5 N21 O4 119.6(10) . . ?
O5 N21 O6 121.4(11) . . ?
O4 N21 O6 118.6(10) . . ?
N22 O1 Cu1 117.7(5) . . ?
O3 N22 O2 121.4(7) . . ?
O3 N22 O1 124.9(7) . . ?
O2 N22 O1 113.8(7) . . ?
N21 O4 Cu2 111.2(6) . . ?
O7 N23 O8 118.9(9) . . ?
O7 N23 O9 117.7(10) . . ?
O8 N23 O9 120.6(10) . . ?
O10 N24 O11 118.8(11) . . ?
O10 N24 O12 120.4(10) . . ?
O11 N24 O12 120.8(10) . . ?
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 N6 1.982(4) . ?
Cu1 N20 1.985(4) . ?
Cu1 N5 2.038(4) . ?
Cu1 N19 2.060(4) . ?
Cu1 O1 2.201(5) . ?
Cu2 N17 1.987(4) . ?
Cu2 N8 1.997(4) . ?
Cu2 N16 2.036(5) . ?
Cu2 N9 2.076(5) . ?
Cu2 O4 2.225(6) . ?
N1 C1 1.326(6) . ?
N1 C3 1.332(6) . ?
N2 C1 1.314(6) . ?
N2 C2 1.345(6) . ?
N3 C3 1.321(6) . ?
N3 C2 1.355(6) . ?
N4 C1 1.408(6) . ?
N4 C9 1.417(6) . ?
N4 C4 1.428(6) . ?
N5 C4 1.338(6) . ?
N5 C8 1.351(6) . ?
N6 C9 1.333(6) . ?
N6 C13 1.365(6) . ?
N7 C3 1.400(6) . ?
N7 C19 1.419(6) . ?
N7 C14 1.430(6) . ?
N8 C14 1.331(6) . ?
N8 C18 1.356(6) . ?
N9 C19 1.330(7) . ?
N9 C23 1.349(7) . ?
N10 C2 1.347(6) . ?
N10 C26 1.457(6) . ?
N10 C24 1.461(6) . ?
N11 C28 1.328(7) . ?
N11 C25 1.451(7) . ?
N12 C27 1.335(6) . ?
N12 C29 1.337(6) . ?
N13 C29 1.308(6) . ?
N13 C28 1.367(6) . ?
N14 C27 1.320(6) . ?
N14 C28 1.350(6) . ?
N15 C27 1.394(6) . ?
N15 C30 1.415(6) . ?
N15 C35 1.422(6) . ?
N16 C30 1.331(7) . ?
N16 C34 1.358(7) . ?
N17 C35 1.326(6) . ?
N17 C39 1.345(7) . ?
N18 C29 1.407(6) . ?
N18 C40 1.410(6) . ?
N18 C45 1.439(6) . ?
N19 C45 1.326(6) . ?
N19 C49 1.347(7) . ?
N20 C40 1.341(6) . ?
N20 C44 1.353(6) . ?
C4 C5 1.389(7) . ?
C5 C6 1.381(8) . ?
C6 C7 1.357(8) . ?
C7 C8 1.353(8) . ?
C9 C10 1.387(7) . ?
C10 C11 1.366(8) . ?
C11 C12 1.378(8) . ?
C12 C13 1.355(8) . ?
C14 C15 1.366(7) . ?
C15 C16 1.398(8) . ?
C16 C17 1.364(8) . ?
C17 C18 1.342(8) . ?
C19 C20 1.368(8) . ?
C20 C21 1.386(8) . ?
C21 C22 1.381(9) . ?
C22 C23 1.336(9) . ?
C24 C25 1.515(7) . ?
C26 C26 1.507(9) 2_556 ?
C30 C31 1.388(8) . ?
C31 C32 1.382(8) . ?
C32 C33 1.352(10) . ?
C33 C34 1.367(9) . ?
C35 C36 1.380(7) . ?
C36 C37 1.366(8) . ?
C37 C38 1.354(9) . ?
C38 C39 1.365(8) . ?
C40 C41 1.372(7) . ?
C41 C42 1.395(8) . ?
C42 C43 1.346(8) . ?
C43 C44 1.370(8) . ?
C45 C46 1.381(7) . ?
C46 C47 1.396(8) . ?
C47 C48 1.380(9) . ?
C48 C49 1.347(8) . ?
N21 O5 1.100(9) . ?
N21 O4 1.191(8) . ?
N21 O6 1.238(9) . ?
O1 N22 1.216(6) . ?
O2 N22 1.203(8) . ?
O3 N22 1.180(7) . ?
N23 O7 1.174(7) . ?
N23 O8 1.181(10) . ?
N23 O9 1.263(7) . ?
N24 O10 1.162(10) . ?
N24 O11 1.190(9) . ?
N24 O12 1.227(9) . ?
