#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:06:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180123 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/21/7102131.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_7102131
loop_
_publ_author_name
'Pike, Robert D'
'deKrafft, Kathryn E'
'Ley, Amanda N'
'Tronic, Tristan A'
_publ_section_title
;
 Threaded structure and blue luminescence of (CuCN)20(Piperazine)7.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3732
_journal_page_last               3734
_journal_paper_doi               10.1039/b707582k
_journal_year                    2007
_chemical_formula_moiety         'C36 H50 Cu16 N26, C12 H20 Cu4 N8'
_chemical_formula_sum            'C48 H70 Cu20 N34'
_chemical_formula_weight         2394.18
_chemical_name_common
;
catena-poly(!mu-piperadinedi-!mu-cyano-)dicopper(i))-catena-
poly(!mu-piperadineocta-!mu-cyano-)octacopper(i))(6/1)
;
_chemical_name_systematic
;
catena-poly[!mu-piperadinedi-!mu-cyano-)dicopper(I)]-
catena-poly[!mu-piperadineocta-!mu-cyano-)octacopper(I)](6/1)
;
_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                91.9900(10)
_cell_angle_beta                 93.9660(10)
_cell_angle_gamma                97.2830(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4553(2)
_cell_length_b                   15.7200(3)
_cell_length_c                   27.6308(6)
_cell_measurement_temperature    296(2)
_cell_volume                     3630.75(14)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63170
_diffrn_reflns_theta_full        66.99
_diffrn_reflns_theta_max         66.99
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.591
_exptl_absorpt_correction_T_max  0.6932
_exptl_absorpt_correction_T_min  0.3674
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         12538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+10.4441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                10169
_reflns_number_total             12538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707582k.txt
_cod_data_source_block           p1bar
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7102131
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 -0.89574(11) 0.36740(6) 0.60168(3) 0.0608(3) Uani 1 1 d . . .
Cu2 Cu -0.51915(9) 0.49263(5) 0.73369(3) 0.03806(18) Uani 1 1 d . . .
Cu3 Cu -0.13453(8) 0.62205(4) 0.86390(3) 0.03822(18) Uani 1 1 d . . .
Cu4 Cu 0.24611(8) 0.74875(4) 0.99658(2) 0.03625(18) Uani 1 1 d . . .
Cu5 Cu 0.62712(8) 0.87511(4) 1.12904(3) 0.03725(18) Uani 1 1 d . . .
Cu6 Cu 1.00892(9) 1.00163(5) 1.26040(3) 0.04173(19) Uani 1 1 d . . .
Cu7 Cu 1.26772(10) 1.09166(5) 1.41922(3) 0.0448(2) Uani 1 1 d . . .
Cu8 Cu 1.66272(12) 1.31551(7) 1.48965(4) 0.0722(3) Uani 1 1 d . . .
Cu9 Cu -0.71095(9) 0.76252(4) 0.62069(3) 0.03604(18) Uani 1 1 d . . .
Cu10 Cu -0.31758(8) 0.56192(4) 0.65343(3) 0.03793(18) Uani 1 1 d . . .
Cu11 Cu 0.10361(8) 0.70182(4) 0.79898(2) 0.02887(16) Uani 1 1 d . . .
Cu12 Cu 0.49790(7) 0.83265(4) 0.94278(2) 0.02726(16) Uani 1 1 d . . .
Cu13 Cu 0.89607(7) 0.96470(4) 1.08718(2) 0.02686(16) Uani 1 1 d . . .
Cu14 Cu 1.29086(8) 1.09664(4) 1.23272(2) 0.02852(16) Uani 1 1 d . . .
Cu15 Cu -1.19174(8) 0.26773(4) 0.62295(3) 0.03243(17) Uani 1 1 d . . .
Cu16 Cu -0.79874(8) 0.06405(4) 0.64572(3) 0.03714(18) Uani 1 1 d . . .
Cu17 Cu -0.79494(8) 0.40242(4) 0.76997(2) 0.02770(16) Uani 1 1 d . . .
Cu18 Cu -0.39638(7) 0.53434(4) 0.91204(2) 0.02701(16) Uani 1 1 d . . .
Cu19 Cu 0.00157(7) 0.66667(4) 1.05512(2) 0.02711(16) Uani 1 1 d . . .
Cu20 Cu 0.40072(8) 0.79966(4) 1.20052(2) 0.02908(16) Uani 1 1 d . . .
N1A N -0.7517(6) 0.4124(3) 0.65201(17) 0.0405(13) Uani 0.61(5) 1 d P A 1
C1A C -0.6601(5) 0.4444(3) 0.68248(16) 0.0338(12) Uani 0.61(5) 1 d P A 1
N2A N -0.3683(5) 0.5433(3) 0.78200(16) 0.0338(12) Uani 0.63(5) 1 d P A 1
C2A C -0.2792(5) 0.5740(3) 0.81282(16) 0.0306(12) Uani 0.63(5) 1 d P A 1
N3A N 0.0122(5) 0.6708(3) 0.91417(17) 0.0325(12) Uani 0.55(5) 1 d P A 1
C3A C 0.0994(5) 0.7000(3) 0.94613(17) 0.0310(12) Uani 0.55(5) 1 d P A 1
C4A C 0.3922(5) 0.7971(3) 1.04715(16) 0.0295(11) Uani 0.61(5) 1 d P A 1
N4A N 0.4790(5) 0.8261(3) 1.07913(16) 0.0325(12) Uani 0.61(5) 1 d P A 1
C5A C 0.7708(5) 0.9223(3) 1.18032(16) 0.0310(12) Uani 0.66(5) 1 d P A 1
N5A N 0.8596(5) 0.9528(3) 1.21101(16) 0.0345(12) Uani 0.66(5) 1 d P A 1
C6A C 1.1326(6) 1.0415(3) 1.31667(17) 0.0347(13) Uani 0.64(5) 1 d P A 1
N6A N 1.2001(5) 1.0641(3) 1.35314(15) 0.0353(12) Uani 0.64(5) 1 d P A 1
C7A C 1.4237(8) 1.1627(5) 1.4581(2) 0.065(2) Uani 0.72(7) 1 d P A 1
N7A N 1.5133(7) 1.2176(4) 1.4772(2) 0.066(2) Uani 0.72(7) 1 d P A 1
C8A C -1.1244(8) 0.3356(4) 0.5161(2) 0.066(2) Uani 0.67(7) 1 d P . 1
N8A N -1.0176(8) 0.3469(4) 0.5434(2) 0.065(2) Uani 0.67(7) 1 d P . 1
C9A C -0.5612(5) 0.6849(3) 0.63340(18) 0.0366(13) Uani 0.61(5) 1 d P . 1
N9A N -0.4729(5) 0.6366(3) 0.64056(18) 0.0386(13) Uani 0.61(5) 1 d P . 1
C10A C -0.7673(5) -0.0510(3) 0.63309(19) 0.0404(14) Uani 0.55(6) 1 d P . 1
N10A N -0.7417(5) -0.1204(3) 0.62791(18) 0.0402(14) Uani 0.55(6) 1 d P . 1
N11A N -0.2744(5) 0.4480(3) 0.64239(18) 0.0397(14) Uani 0.50(5) 1 d P . 1
C11A C -0.2377(5) 0.3805(3) 0.63633(17) 0.0347(13) Uani 0.50(5) 1 d P . 1
C12A C 1.1373(5) 1.1727(3) 1.21927(15) 0.0298(11) Uani 0.58(5) 1 d P B 1
N12A N 1.0493(5) 1.2222(3) 1.21181(16) 0.0315(11) Uani 0.58(5) 1 d P . 1
N13A N 0.1400(5) 0.5864(3) 0.78884(16) 0.0321(12) Uani 0.56(5) 1 d P . 1
C13A C 0.1688(5) 0.5172(3) 0.78202(15) 0.0297(12) Uani 0.56(5) 1 d P . 1
C14A C 0.7427(5) 1.0411(3) 1.07550(15) 0.0287(11) Uani 0.56(4) 1 d P C 1
N14A N 0.6553(5) 1.0912(3) 1.06895(15) 0.0296(11) Uani 0.56(4) 1 d P . 1
C15A C 0.5350(5) 0.7183(3) 0.93070(15) 0.0279(12) Uani 0.54(5) 1 d P . 1
N15A N 0.5667(5) 0.6494(3) 0.92295(15) 0.0296(12) Uani 0.54(5) 1 d P . 1
N16A N -0.0357(5) 0.7811(3) 1.06668(15) 0.0294(12) Uani 0.51(5) 1 d P . 1
C16A C -0.0672(5) 0.8503(3) 1.07442(15) 0.0289(12) Uani 0.51(5) 1 d P . 1
N17A N 0.3616(5) 0.9140(3) 1.21212(16) 0.0315(12) Uani 0.59(5) 1 d P . 1
C17A C 0.3301(5) 0.9825(3) 1.21954(15) 0.0292(12) Uani 0.59(5) 1 d P . 1
C18A C -1.0325(5) 0.1945(3) 0.63075(18) 0.0352(13) Uani 0.84(5) 1 d P . 1
N18A N -0.9451(5) 0.1447(3) 0.63499(18) 0.0411(13) Uani 0.84(5) 1 d P . 1
N19A N 0.5537(5) 0.7234(3) 1.21120(16) 0.0321(12) Uani 0.58(5) 1 d P D 1
C19A C 0.6414(5) 0.6738(3) 1.21776(16) 0.0298(11) Uani 0.58(5) 1 d P . 1
C20A C -0.2419(5) 0.4588(3) 0.92479(15) 0.0296(11) Uani 0.52(4) 1 d P . 1
N20A N -0.1553(5) 0.4092(3) 0.93251(15) 0.0297(11) Uani 0.52(4) 1 d P . 1
C1B C -0.7517(6) 0.4124(3) 0.65201(17) 0.0405(13) Uani 0.39(5) 1 d P A 2
N1B N -0.6601(5) 0.4444(3) 0.68248(16) 0.0338(12) Uani 0.39(5) 1 d P A 2
C2B C -0.3683(5) 0.5433(3) 0.78200(16) 0.0338(12) Uani 0.37(5) 1 d P A 2
N2B N -0.2792(5) 0.5740(3) 0.81282(16) 0.0306(12) Uani 0.37(5) 1 d P A 2
C3B C 0.0122(5) 0.6708(3) 0.91417(17) 0.0325(12) Uani 0.45(5) 1 d P A 2
N3B N 0.0994(5) 0.7000(3) 0.94613(17) 0.0310(12) Uani 0.45(5) 1 d P A 2
N4B N 0.3922(5) 0.7971(3) 1.04715(16) 0.0295(11) Uani 0.39(5) 1 d P A 2
C4B C 0.4790(5) 0.8261(3) 1.07913(16) 0.0325(12) Uani 0.39(5) 1 d P A 2
N5B N 0.7708(5) 0.9223(3) 1.18032(16) 0.0310(12) Uani 0.34(5) 1 d P A 2
C5B C 0.8596(5) 0.9528(3) 1.21101(16) 0.0345(12) Uani 0.34(5) 1 d P A 2
N6B N 1.1326(6) 1.0415(3) 1.31667(17) 0.0347(13) Uani 0.36(5) 1 d P A 2
C6B C 1.2001(5) 1.0641(3) 1.35314(15) 0.0353(12) Uani 0.36(5) 1 d P A 2
N7B N 1.4237(8) 1.1627(5) 1.4581(2) 0.065(2) Uani 0.28(7) 1 d P A 2
C7B C 1.5133(7) 1.2176(4) 1.4772(2) 0.066(2) Uani 0.28(7) 1 d P A 2
N8B N -1.1244(8) 0.3356(4) 0.5161(2) 0.066(2) Uani 0.33(7) 1 d P . 2
C8B C -1.0176(8) 0.3469(4) 0.5434(2) 0.065(2) Uani 0.33(7) 1 d P . 2
N9B N -0.5612(5) 0.6849(3) 0.63340(18) 0.0366(13) Uani 0.39(5) 1 d P . 2
C9B C -0.4729(5) 0.6366(3) 0.64056(18) 0.0386(13) Uani 0.39(5) 1 d P . 2
N10B N -0.7673(5) -0.0510(3) 0.63309(19) 0.0404(14) Uani 0.45(6) 1 d P . 2
C10B C -0.7417(5) -0.1204(3) 0.62791(18) 0.0402(14) Uani 0.45(6) 1 d P . 2
C11B C -0.2744(5) 0.4480(3) 0.64239(18) 0.0397(14) Uani 0.50(5) 1 d P . 2
N11B N -0.2377(5) 0.3805(3) 0.63633(17) 0.0347(13) Uani 0.50(5) 1 d P . 2
N12B N 1.1373(5) 1.1727(3) 1.21927(15) 0.0298(11) Uani 0.42(5) 1 d P B 2
C12B C 1.0493(5) 1.2222(3) 1.21181(16) 0.0315(11) Uani 0.42(5) 1 d P . 2
C13B C 0.1400(5) 0.5864(3) 0.78884(16) 0.0321(12) Uani 0.44(5) 1 d P . 2
N13B N 0.1688(5) 0.5172(3) 0.78202(15) 0.0297(12) Uani 0.44(5) 1 d P . 2
N14B N 0.7427(5) 1.0411(3) 1.07550(15) 0.0287(11) Uani 0.44(4) 1 d P C 2
C14B C 0.6553(5) 1.0912(3) 1.06895(15) 0.0296(11) Uani 0.44(4) 1 d P . 2
N15B N 0.5350(5) 0.7183(3) 0.93070(15) 0.0279(12) Uani 0.46(5) 1 d P . 2
C15B C 0.5667(5) 0.6494(3) 0.92295(15) 0.0296(12) Uani 0.46(5) 1 d P . 2
C16B C -0.0357(5) 0.7811(3) 1.06668(15) 0.0294(12) Uani 0.49(5) 1 d P . 2
N16B N -0.0672(5) 0.8503(3) 1.07442(15) 0.0289(12) Uani 0.49(5) 1 d P . 2
C17B C 0.3616(5) 0.9140(3) 1.21212(16) 0.0315(12) Uani 0.41(5) 1 d P . 2
N17B N 0.3301(5) 0.9825(3) 1.21954(15) 0.0292(12) Uani 0.41(5) 1 d P . 2
N18B N -1.0325(5) 0.1945(3) 0.63075(18) 0.0352(13) Uani 0.16(5) 1 d P . 2
C18B C -0.9451(5) 0.1447(3) 0.63499(18) 0.0411(13) Uani 0.16(5) 1 d P . 2
C19B C 0.5537(5) 0.7234(3) 1.21120(16) 0.0321(12) Uani 0.42(5) 1 d P D 2
N19B N 0.6414(5) 0.6738(3) 1.21776(16) 0.0298(11) Uani 0.42(5) 1 d P . 2
N20B N -0.2419(5) 0.4588(3) 0.92479(15) 0.0296(11) Uani 0.48(4) 1 d P . 2
C20B C -0.1553(5) 0.4092(3) 0.93251(15) 0.0297(11) Uani 0.48(4) 1 d P . 2
N21 N 1.0834(6) 1.0269(3) 1.45722(16) 0.0550(13) Uani 1 1 d . A .
H21 H 1.0087 1.0007 1.4343 0.066 Uiso 1 1 calc R . .
N22 N 1.5548(8) 1.4239(4) 1.4798(3) 0.092(2) Uani 1 1 d . A .
H22 H 1.5284 1.4255 1.4474 0.111 Uiso 1 1 calc R . .
N23 N -0.9373(5) 0.6901(2) 0.59750(14) 0.0323(8) Uani 1 1 d . . .
H23 H -0.9436 0.6878 0.5645 0.039 Uiso 1 1 calc R . .
N24 N -1.1000(5) 0.6375(2) 0.68080(14) 0.0336(9) Uani 1 1 d . . .
H24 H -1.0976 0.6387 0.7138 0.040 Uiso 1 1 calc R . .
N25 N 0.3242(4) 0.7760(2) 0.82308(13) 0.0283(8) Uani 1 1 d . . .
H25 H 0.3294 0.7778 0.8561 0.034 Uiso 1 1 calc R A .
N26 N 0.4899(4) 0.8306(2) 0.74021(13) 0.0277(8) Uani 1 1 d . . .
H26 H 0.4876 0.8297 0.7072 0.033 Uiso 1 1 calc R . .
N27 N 0.7171(4) 0.9054(2) 0.96907(12) 0.0231(7) Uani 1 1 d . . .
H27 H 0.7199 0.9059 1.0021 0.028 Uiso 1 1 calc R A .
N28 N 0.8835(4) 0.9626(2) 0.88725(12) 0.0225(7) Uani 1 1 d . . .
H28 H 0.8800 0.9619 0.8542 0.027 Uiso 1 1 calc R . .
N29 N -1.4104(4) 0.1950(2) 0.59644(14) 0.0302(8) Uani 1 1 d . . .
H29 H -1.4132 0.1956 0.5635 0.036 Uiso 1 1 calc R A .
N30 N -1.5811(4) 0.1348(2) 0.67693(14) 0.0313(8) Uani 1 1 d . . .
H30 H -1.5826 0.1329 0.7098 0.038 Uiso 1 1 calc R . .
N31 N -1.0143(4) 0.3298(2) 0.74357(13) 0.0252(8) Uani 1 1 d . . .
H31 H -1.0178 0.3296 0.7106 0.030 Uiso 1 1 calc R A .
N32 N -1.1803(4) 0.2727(2) 0.82602(13) 0.0269(8) Uani 1 1 d . . .
H32 H -1.1770 0.2729 0.8590 0.032 Uiso 1 1 calc R . .
N33 N -0.6165(4) 0.4606(2) 0.88771(13) 0.0230(7) Uani 1 1 d . . .
H33 H -0.6208 0.4586 0.8547 0.028 Uiso 1 1 calc R A .
N34 N -0.7817(4) 0.4068(2) 0.97045(12) 0.0237(7) Uani 1 1 d . . .
H34 H -0.7786 0.4086 1.0035 0.028 Uiso 1 1 calc R . .
C21 C 1.0021(9) 1.0868(4) 1.4860(2) 0.0638(17) Uani 1 1 d . . .
H21A H 0.9601 1.1276 1.4646 0.077 Uiso 1 1 calc R A .
H21B H 1.0795 1.1188 1.5096 0.077 Uiso 1 1 calc R . .
C22 C 1.1336(8) 0.9588(5) 1.4877(3) 0.0678(18) Uani 1 1 d . . .
H22A H 1.2181 0.9838 1.5114 0.081 Uiso 1 1 calc R A .
H22B H 1.1769 0.9171 1.4674 0.081 Uiso 1 1 calc R . .
C23 C 1.6614(10) 1.5041(6) 1.4939(5) 0.121(4) Uani 1 1 d . . .
H23A H 1.7137 1.4972 1.5256 0.146 Uiso 1 1 calc R A .
H23B H 1.7440 1.5108 1.4712 0.146 Uiso 1 1 calc R . .
C24 C 1.4047(10) 1.4233(5) 1.5042(4) 0.105(3) Uani 1 1 d . . .
H24A H 1.3266 1.3791 1.4880 0.126 Uiso 1 1 calc R A .
H24B H 1.4247 1.4063 1.5373 0.126 Uiso 1 1 calc R . .
C25 C -1.0772(6) 0.7291(3) 0.61189(19) 0.0364(11) Uani 1 1 d . . .
H25A H -1.1738 0.6979 0.5957 0.044 Uiso 1 1 calc R . .
H25B H -1.0688 0.7881 0.6021 0.044 Uiso 1 1 calc R . .
C26 C -0.9501(6) 0.6002(3) 0.61246(18) 0.0344(11) Uani 1 1 d . . .
H26A H -0.8579 0.5743 0.6031 0.041 Uiso 1 1 calc R . .
H26B H -1.0454 0.5673 0.5964 0.041 Uiso 1 1 calc R . .
C27 C -0.9583(6) 0.5989(3) 0.66633(19) 0.0369(11) Uani 1 1 d . . .
H27A H -0.9649 0.5402 0.6765 0.044 Uiso 1 1 calc R . .
H27B H -0.8620 0.6310 0.6822 0.044 Uiso 1 1 calc R . .
C28 C -1.0864(6) 0.7269(3) 0.66573(18) 0.0370(11) Uani 1 1 d . . .
H28A H -0.9913 0.7595 0.6820 0.044 Uiso 1 1 calc R . .
H28B H -1.1785 0.7529 0.6750 0.044 Uiso 1 1 calc R . .
C29 C 0.4657(5) 0.7372(3) 0.80858(17) 0.0296(10) Uani 1 1 d . A .
H29A H 0.4572 0.6780 0.8180 0.036 Uiso 1 1 calc R . .
H29B H 0.5618 0.7681 0.8252 0.036 Uiso 1 1 calc R . .
C30 C 0.3361(6) 0.8660(3) 0.80831(17) 0.0310(10) Uani 1 1 d . A .
H30A H 0.4297 0.8992 0.8250 0.037 Uiso 1 1 calc R . .
H30B H 0.2425 0.8911 0.8172 0.037 Uiso 1 1 calc R . .
C31 C 0.4770(5) 0.7405(3) 0.75471(17) 0.0297(10) Uani 1 1 d . . .
H31A H 0.5700 0.7151 0.7456 0.036 Uiso 1 1 calc R A .
H31B H 0.3828 0.7078 0.7380 0.036 Uiso 1 1 calc R . .
C32 C 0.3482(5) 0.8687(3) 0.75440(18) 0.0316(10) Uani 1 1 d . . .
H32A H 0.2525 0.8373 0.7377 0.038 Uiso 1 1 calc R A .
H32B H 0.3559 0.9278 0.7448 0.038 Uiso 1 1 calc R . .
C33 C 0.8588(5) 0.8672(3) 0.95494(16) 0.0261(9) Uani 1 1 d . A .
H33A H 0.8499 0.8077 0.9639 0.031 Uiso 1 1 calc R . .
H33B H 0.9544 0.8978 0.9720 0.031 Uiso 1 1 calc R . .
C34 C 0.7306(5) 0.9961(3) 0.95533(16) 0.0274(9) Uani 1 1 d . A .
H34A H 0.8249 1.0283 0.9723 0.033 Uiso 1 1 calc R . .
H34B H 0.6377 1.0213 0.9647 0.033 Uiso 1 1 calc R . .
C35 C 0.8714(5) 0.8719(3) 0.90095(16) 0.0265(9) Uani 1 1 d . . .
H35A H 0.9651 0.8472 0.8918 0.032 Uiso 1 1 calc R A .
H35B H 0.7779 0.8393 0.8838 0.032 Uiso 1 1 calc R . .
C36 C 0.7421(5) 1.0011(3) 0.90145(16) 0.0260(9) Uani 1 1 d . . .
H36A H 0.6462 0.9707 0.8844 0.031 Uiso 1 1 calc R A .
H36B H 0.7512 1.0606 0.8926 0.031 Uiso 1 1 calc R . .
C37 C -1.5524(5) 0.2327(3) 0.61086(19) 0.0341(11) Uani 1 1 d . A .
H37A H -1.6477 0.2027 0.5933 0.041 Uiso 1 1 calc R . .
H37B H -1.5433 0.2925 0.6026 0.041 Uiso 1 1 calc R . .
C38 C -1.4270(6) 0.1033(3) 0.60905(18) 0.0333(10) Uani 1 1 d . A .
H38A H -1.3351 0.0775 0.5994 0.040 Uiso 1 1 calc R . .
H38B H -1.5220 0.0724 0.5917 0.040 Uiso 1 1 calc R . .
C39 C -1.5662(5) 0.2260(3) 0.66446(18) 0.0346(11) Uani 1 1 d . . .
H39A H -1.4723 0.2574 0.6821 0.041 Uiso 1 1 calc R A .
H39B H -1.6593 0.2511 0.6738 0.041 Uiso 1 1 calc R . .
C40 C -1.4393(6) 0.0969(3) 0.66280(18) 0.0350(11) Uani 1 1 d . . .
H40A H -1.4483 0.0372 0.6712 0.042 Uiso 1 1 calc R A .
H40B H -1.3438 0.1272 0.6801 0.042 Uiso 1 1 calc R . .
C41 C -1.1560(5) 0.3677(3) 0.75832(17) 0.0285(9) Uani 1 1 d . A .
H41A H -1.2519 0.3367 0.7416 0.034 Uiso 1 1 calc R . .
H41B H -1.1483 0.4270 0.7492 0.034 Uiso 1 1 calc R . .
C42 C -1.0280(5) 0.2388(3) 0.75729(17) 0.0285(9) Uani 1 1 d . A .
H42A H -0.9353 0.2135 0.7479 0.034 Uiso 1 1 calc R . .
H42B H -1.1225 0.2067 0.7404 0.034 Uiso 1 1 calc R . .
C43 C -1.1670(5) 0.3636(3) 0.81227(16) 0.0283(9) Uani 1 1 d . . .
H43A H -1.0725 0.3958 0.8291 0.034 Uiso 1 1 calc R A .
H43B H -1.2598 0.3889 0.8216 0.034 Uiso 1 1 calc R . .
C44 C -1.0391(5) 0.2340(3) 0.81124(17) 0.0294(10) Uani 1 1 d . . .
H44A H -1.0480 0.1746 0.8201 0.035 Uiso 1 1 calc R A .
H44B H -0.9429 0.2645 0.8281 0.035 Uiso 1 1 calc R . .
C45 C -0.7582(5) 0.4995(3) 0.90155(16) 0.0258(9) Uani 1 1 d . A .
H45A H -0.8541 0.4684 0.8849 0.031 Uiso 1 1 calc R . .
H45B H -0.7497 0.5586 0.8919 0.031 Uiso 1 1 calc R . .
C46 C -0.6287(5) 0.3705(3) 0.90254(16) 0.0266(9) Uani 1 1 d . A .
H46A H -0.5352 0.3454 0.8936 0.032 Uiso 1 1 calc R . .
H46B H -0.7224 0.3374 0.8858 0.032 Uiso 1 1 calc R . .
C47 C -0.7692(5) 0.4967(3) 0.95547(16) 0.0271(9) Uani 1 1 d . . .
H47A H -0.6750 0.5297 0.9720 0.033 Uiso 1 1 calc R A .
H47B H -0.8623 0.5221 0.9645 0.033 Uiso 1 1 calc R . .
C48 C -0.6407(5) 0.3674(3) 0.95672(16) 0.0260(9) Uani 1 1 d . . .
H48A H -0.6502 0.3083 0.9663 0.031 Uiso 1 1 calc R A .
H48B H -0.5447 0.3982 0.9735 0.031 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N1A Cu1 N8A 165.2(3) . .
N1A Cu1 Cu15 119.52(16) . .
N8A Cu1 Cu15 73.53(18) . .
C1A Cu2 N2A 176.2(2) . .
C1A Cu2 Cu17 69.92(14) . .
N2A Cu2 Cu17 113.84(14) . .
C1A Cu2 Cu10 84.04(14) . .
N2A Cu2 Cu10 92.20(14) . .
Cu17 Cu2 Cu10 153.93(3) . .
N3A Cu3 C2A 179.1(2) . .
N3A Cu3 Cu18 104.95(14) . .
C2A Cu3 Cu18 75.98(14) . .
N3A Cu3 Cu11 84.63(14) . .
C2A Cu3 Cu11 94.44(14) . .
Cu18 Cu3 Cu11 170.42(3) . .
C4A Cu4 C3A 179.76(19) . .
C4A Cu4 Cu12 78.90(14) . .
C3A Cu4 Cu12 101.32(14) . .
C4A Cu4 Cu19 98.36(14) . .
C3A Cu4 Cu19 81.42(14) . .
Cu12 Cu4 Cu19 177.25(3) . .
C5A Cu5 N4A 178.14(19) . .
C5A Cu5 Cu13 72.88(14) . .
N4A Cu5 Cu13 108.98(14) . .
C5A Cu5 Cu20 90.14(14) . .
N4A Cu5 Cu20 88.00(14) . .
Cu13 Cu5 Cu20 163.02(3) . .
C6A Cu6 N5A 170.1(2) . .
C6A Cu6 Cu14 72.32(15) . .
N5A Cu6 Cu14 117.56(14) . .
C7A Cu7 N6A 141.1(2) . .
C7A Cu7 N21 114.8(2) . .
N6A Cu7 N21 103.7(2) . .
N7A Cu8 N8B 134.5(3) . 1_866
N7A Cu8 C8A 134.5(3) . 1_866
N8B Cu8 C8A 0.0(3) 1_866 1_866
N7A Cu8 N22 110.2(3) . .
N8B Cu8 N22 114.8(3) 1_866 .
C8A Cu8 N22 114.8(3) 1_866 .
C9A Cu9 C10B 143.0(2) . 1_565
C9A Cu9 N10A 143.0(2) . 1_565
C10B Cu9 N10A 0.0(4) 1_565 1_565
C9A Cu9 N23 108.45(18) . .
C10B Cu9 N23 107.94(17) 1_565 .
N10A Cu9 N23 107.94(17) 1_565 .
N11A Cu10 N9A 142.9(2) . .
N11A Cu10 N24 107.94(18) . 1_655
N9A Cu10 N24 108.31(18) . 1_655
N11A Cu10 Cu2 86.52(15) . .
N9A Cu10 Cu2 87.01(14) . .
N24 Cu10 Cu2 112.64(11) 1_655 .
C12B Cu11 N12A 0.0(3) 2_677 2_677
C12B Cu11 N13A 143.06(19) 2_677 .
N12A Cu11 N13A 143.06(19) 2_677 .
C12B Cu11 N25 107.86(16) 2_677 .
N12A Cu11 N25 107.86(16) 2_677 .
N13A Cu11 N25 108.42(16) . .
C12B Cu11 Cu3 82.81(13) 2_677 .
N12A Cu11 Cu3 82.81(13) 2_677 .
N13A Cu11 Cu3 82.22(13) . .
N25 Cu11 Cu3 124.86(10) . .
C15A Cu12 C14B 142.27(18) . 2_677
C15A Cu12 N14A 142.27(18) . 2_677
C14B Cu12 N14A 0.00(16) 2_677 2_677
C15A Cu12 N27 108.32(16) . .
C14B Cu12 N27 108.49(16) 2_677 .
N14A Cu12 N27 108.49(16) 2_677 .
C15A Cu12 Cu4 81.86(13) . .
C14B Cu12 Cu4 81.45(13) 2_677 .
N14A Cu12 Cu4 81.45(13) 2_677 .
N27 Cu12 Cu4 129.16(10) . .
N16B Cu13 C16A 0.00(7) 1_655 1_655
N16B Cu13 C14A 142.02(19) 1_655 .
C16A Cu13 C14A 142.02(19) 1_655 .
N16B Cu13 N28 108.29(16) 1_655 2_777
C16A Cu13 N28 108.29(16) 1_655 2_777
C14A Cu13 N28 108.56(16) . 2_777
N16B Cu13 Cu5 80.07(13) 1_655 .
C16A Cu13 Cu5 80.07(13) 1_655 .
C14A Cu13 Cu5 79.48(13) . .
N28 Cu13 Cu5 136.82(10) 2_777 .
N17B Cu14 C17A 0.00(7) 1_655 1_655
N17B Cu14 C12A 141.58(19) 1_655 .
C17A Cu14 C12A 141.58(19) 1_655 .
N17B Cu14 N26 108.03(17) 1_655 2_777
C17A Cu14 N26 108.03(17) 1_655 2_777
C12A Cu14 N26 108.96(17) . 2_777
N17B Cu14 Cu6 78.29(13) 1_655 .
C17A Cu14 Cu6 78.29(13) 1_655 .
C12A Cu14 Cu6 78.16(13) . .
N26 Cu14 Cu6 143.75(11) 2_777 .
C18A Cu15 N11B 143.6(2) . 1_455
C18A Cu15 C11A 143.6(2) . 1_455
N11B Cu15 C11A 0.0(4) 1_455 1_455
C18A Cu15 N29 109.49(18) . .
N11B Cu15 N29 106.41(17) 1_455 .
C11A Cu15 N29 106.41(17) 1_455 .
C18A Cu15 Cu1 73.79(14) . .
N11B Cu15 Cu1 79.05(13) 1_455 .
C11A Cu15 Cu1 79.05(13) 1_455 .
N29 Cu15 Cu1 148.12(11) . .
C10A Cu16 N18A 143.4(2) . .
C10A Cu16 N30 109.47(18) . 1_655
N18A Cu16 N30 106.62(17) . 1_655
N13B Cu17 C13A 0.0(3) 1_455 1_455
N13B Cu17 N19B 141.89(19) 1_455 2_567
C13A Cu17 N19B 141.89(19) 1_455 2_567
N13B Cu17 C19A 141.89(19) 1_455 2_567
C13A Cu17 C19A 141.89(19) 1_455 2_567
N19B Cu17 C19A 0.0(3) 2_567 2_567
N13B Cu17 N31 108.43(16) 1_455 .
C13A Cu17 N31 108.43(16) 1_455 .
N19B Cu17 N31 108.70(16) 2_567 .
C19A Cu17 N31 108.70(16) 2_567 .
N13B Cu17 Cu2 79.22(13) 1_455 .
C13A Cu17 Cu2 79.22(13) 1_455 .
N19B Cu17 Cu2 78.35(13) 2_567 .
C19A Cu17 Cu2 78.35(13) 2_567 .
N31 Cu17 Cu2 139.32(10) . .
C15B Cu18 N15A 0.0(3) 1_455 1_455
C15B Cu18 C20A 141.94(18) 1_455 .
N15A Cu18 C20A 141.94(18) 1_455 .
C15B Cu18 N33 108.31(16) 1_455 .
N15A Cu18 N33 108.31(16) 1_455 .
C20A Cu18 N33 108.68(16) . .
C15B Cu18 Cu3 80.06(13) 1_455 .
N15A Cu18 Cu3 80.06(13) 1_455 .
C20A Cu18 Cu3 80.70(13) . .
N33 Cu18 Cu3 134.23(10) . .
N16A Cu19 C20B 142.14(18) . 2_567
N16A Cu19 N20A 142.14(18) . 2_567
C20B Cu19 N20A 0.0(3) 2_567 2_567
N16A Cu19 N34 108.30(16) . 2_467
C20B Cu19 N34 108.54(16) 2_567 2_467
N20A Cu19 N34 108.54(16) 2_567 2_467
N16A Cu19 Cu4 82.26(13) . .
C20B Cu19 Cu4 82.62(13) 2_567 .
N20A Cu19 Cu4 82.62(13) 2_567 .
N34 Cu19 Cu4 127.03(10) 2_467 .
N19A Cu20 N17A 143.36(19) . .
N19A Cu20 N32 108.52(16) . 2_467
N17A Cu20 N32 107.42(16) . 2_467
N19A Cu20 Cu5 83.84(13) . .
N17A Cu20 Cu5 84.95(13) . .
N32 Cu20 Cu5 119.11(10) 2_467 .
C1A N1A Cu1 176.7(5) . .
N1A C1A Cu2 177.1(5) . .
C2A N2A Cu2 177.7(4) . .
N2A C2A Cu3 178.8(4) . .
C3A N3A Cu3 178.0(4) . .
N3A C3A Cu4 178.1(4) . .
N4A C4A Cu4 178.1(4) . .
C4A N4A Cu5 177.3(4) . .
N5A C5A Cu5 178.3(4) . .
C5A N5A Cu6 178.6(4) . .
N6A C6A Cu6 175.3(4) . .
C6A N6A Cu7 167.0(4) . .
N7A C7A Cu7 168.4(7) . .
C7A N7A Cu8 163.5(6) . .
N8A C8A Cu8 160.9(6) . 1_244
C8A N8A Cu1 161.1(6) . .
N9A C9A Cu9 178.5(5) . .
C9A N9A Cu10 176.7(4) . .
N10A C10A Cu16 175.8(5) . .
C10A N10A Cu9 176.7(4) . 1_545
C11A N11A Cu10 175.6(4) . .
N11A C11A Cu15 175.5(4) . 1_655
N12A C12A Cu14 176.7(4) . .
C12A N12A Cu11 176.6(4) . 2_677
C13A N13A Cu11 177.0(4) . .
N13A C13A Cu17 177.2(4) . 1_655
N14A C14A Cu13 176.4(4) . .
C14A N14A Cu12 176.4(4) . 2_677
N15A C15A Cu12 176.2(4) . .
C15A N15A Cu18 175.8(4) . 1_655
C16A N16A Cu19 176.3(4) . .
N16A C16A Cu13 176.3(4) . 1_455
C17A N17A Cu20 176.7(4) . .
N17A C17A Cu14 176.8(4) . 1_455
N18A C18A Cu15 174.6(4) . .
C18A N18A Cu16 176.8(5) . .
C19A N19A Cu20 176.9(4) . .
N19A C19A Cu17 176.6(4) . 2_567
N20A C20A Cu18 176.1(4) . .
C20A N20A Cu19 176.3(4) . 2_567
C22 N21 C21 110.4(5) . .
C22 N21 Cu7 114.4(4) . .
C21 N21 Cu7 112.1(4) . .
C22 N21 H21 106.5 . .
C21 N21 H21 106.5 . .
Cu7 N21 H21 106.5 . .
C24 N22 C23 109.5(6) . .
C24 N22 Cu8 113.6(6) . .
C23 N22 Cu8 113.4(6) . .
C24 N22 H22 106.6 . .
C23 N22 H22 106.6 . .
Cu8 N22 H22 106.6 . .
C25 N23 C26 109.6(4) . .
C25 N23 Cu9 114.7(3) . .
C26 N23 Cu9 112.8(3) . .
C25 N23 H23 106.4 . .
C26 N23 H23 106.4 . .
Cu9 N23 H23 106.4 . .
C28 N24 C27 108.8(4) . .
C28 N24 Cu10 113.4(3) . 1_455
C27 N24 Cu10 111.6(3) . 1_455
C28 N24 H24 107.6 . .
C27 N24 H24 107.6 . .
Cu10 N24 H24 107.6 1_455 .
C30 N25 C29 109.6(3) . .
C30 N25 Cu11 113.4(3) . .
C29 N25 Cu11 113.4(3) . .
C30 N25 H25 106.6 . .
C29 N25 H25 106.6 . .
Cu11 N25 H25 106.6 . .
C32 N26 C31 109.3(3) . .
C32 N26 Cu14 113.1(3) . 2_777
C31 N26 Cu14 112.4(3) . 2_777
C32 N26 H26 107.2 . .
C31 N26 H26 107.2 . .
Cu14 N26 H26 107.2 2_777 .
C33 N27 C34 109.6(3) . .
C33 N27 Cu12 113.3(3) . .
C34 N27 Cu12 113.2(3) . .
C33 N27 H27 106.7 . .
C34 N27 H27 106.7 . .
Cu12 N27 H27 106.7 . .
C36 N28 C35 110.2(3) . .
C36 N28 Cu13 113.5(3) . 2_777
C35 N28 Cu13 113.0(3) . 2_777
C36 N28 H28 106.5 . .
C35 N28 H28 106.5 . .
Cu13 N28 H28 106.5 2_777 .
C37 N29 C38 108.9(3) . .
C37 N29 Cu15 113.3(3) . .
C38 N29 Cu15 114.6(3) . .
C37 N29 H29 106.5 . .
C38 N29 H29 106.5 . .
Cu15 N29 H29 106.5 . .
C40 N30 C39 109.6(4) . .
C40 N30 Cu16 112.2(3) . 1_455
C39 N30 Cu16 112.0(3) . 1_455
C40 N30 H30 107.6 . .
C39 N30 H30 107.6 . .
Cu16 N30 H30 107.6 1_455 .
C41 N31 C42 109.2(3) . .
C41 N31 Cu17 113.2(3) . .
C42 N31 Cu17 113.2(3) . .
C41 N31 H31 107.0 . .
C42 N31 H31 107.0 . .
Cu17 N31 H31 107.0 . .
C44 N32 C43 109.6(3) . .
C44 N32 Cu20 113.0(3) . 2_467
C43 N32 Cu20 112.8(3) . 2_467
C44 N32 H32 107.0 . .
C43 N32 H32 107.0 . .
Cu20 N32 H32 107.0 2_467 .
C45 N33 C46 109.9(3) . .
C45 N33 Cu18 113.6(3) . .
C46 N33 Cu18 113.3(3) . .
C45 N33 H33 106.5 . .
C46 N33 H33 106.5 . .
Cu18 N33 H33 106.5 . .
C48 N34 C47 110.1(3) . .
C48 N34 Cu19 113.0(3) . 2_467
C47 N34 Cu19 112.8(3) . 2_467
C48 N34 H34 106.8 . .
C47 N34 H34 106.8 . .
Cu19 N34 H34 106.8 2_467 .
N21 C21 C22 112.5(5) . 2_778
N21 C21 H21A 109.1 . .
C22 C21 H21A 109.1 2_778 .
N21 C21 H21B 109.1 . .
C22 C21 H21B 109.1 2_778 .
H21A C21 H21B 107.8 . .
N21 C22 C21 112.9(6) . 2_778
N21 C22 H22A 109.0 . .
C21 C22 H22A 109.0 2_778 .
N21 C22 H22B 109.0 . .
C21 C22 H22B 109.0 2_778 .
H22A C22 H22B 107.8 . .
C24 C23 N22 117.5(8) 2_888 .
C24 C23 H23A 107.9 2_888 .
N22 C23 H23A 107.9 . .
C24 C23 H23B 107.9 2_888 .
N22 C23 H23B 107.9 . .
H23A C23 H23B 107.2 . .
C23 C24 N22 117.8(8) 2_888 .
C23 C24 H24A 107.8 2_888 .
N22 C24 H24A 107.8 . .
C23 C24 H24B 107.8 2_888 .
N22 C24 H24B 107.8 . .
H24A C24 H24B 107.2 . .
N23 C25 C28 110.1(4) . .
N23 C25 H25A 109.6 . .
C28 C25 H25A 109.6 . .
N23 C25 H25B 109.6 . .
C28 C25 H25B 109.6 . .
H25A C25 H25B 108.2 . .
N23 C26 C27 109.1(4) . .
N23 C26 H26A 109.9 . .
C27 C26 H26A 109.9 . .
N23 C26 H26B 109.9 . .
C27 C26 H26B 109.9 . .
H26A C26 H26B 108.3 . .
N24 C27 C26 110.1(4) . .
N24 C27 H27A 109.6 . .
C26 C27 H27A 109.6 . .
N24 C27 H27B 109.6 . .
C26 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
N24 C28 C25 109.9(4) . .
N24 C28 H28A 109.7 . .
C25 C28 H28A 109.7 . .
N24 C28 H28B 109.7 . .
C25 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
N25 C29 C31 110.4(4) . .
N25 C29 H29A 109.6 . .
C31 C29 H29A 109.6 . .
N25 C29 H29B 109.6 . .
C31 C29 H29B 109.6 . .
H29A C29 H29B 108.1 . .
N25 C30 C32 109.7(4) . .
N25 C30 H30A 109.7 . .
C32 C30 H30A 109.7 . .
N25 C30 H30B 109.7 . .
C32 C30 H30B 109.7 . .
H30A C30 H30B 108.2 . .
N26 C31 C29 109.8(4) . .
N26 C31 H31A 109.7 . .
C29 C31 H31A 109.7 . .
N26 C31 H31B 109.7 . .
C29 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
N26 C32 C30 110.5(4) . .
N26 C32 H32A 109.5 . .
C30 C32 H32A 109.5 . .
N26 C32 H32B 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
N27 C33 C35 109.9(3) . .
N27 C33 H33A 109.7 . .
C35 C33 H33A 109.7 . .
N27 C33 H33B 109.7 . .
C35 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
N27 C34 C36 110.0(3) . .
N27 C34 H34A 109.7 . .
C36 C34 H34A 109.7 . .
N27 C34 H34B 109.7 . .
C36 C34 H34B 109.7 . .
H34A C34 H34B 108.2 . .
N28 C35 C33 109.7(3) . .
N28 C35 H35A 109.7 . .
C33 C35 H35A 109.7 . .
N28 C35 H35B 109.7 . .
C33 C35 H35B 109.7 . .
H35A C35 H35B 108.2 . .
N28 C36 C34 109.6(3) . .
N28 C36 H36A 109.8 . .
C34 C36 H36A 109.8 . .
N28 C36 H36B 109.8 . .
C34 C36 H36B 109.8 . .
H36A C36 H36B 108.2 . .
N29 C37 C39 110.0(4) . .
N29 C37 H37A 109.7 . .
C39 C37 H37A 109.7 . .
N29 C37 H37B 109.7 . .
C39 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
N29 C38 C40 109.6(4) . .
N29 C38 H38A 109.8 . .
C40 C38 H38A 109.8 . .
N29 C38 H38B 109.8 . .
C40 C38 H38B 109.8 . .
H38A C38 H38B 108.2 . .
N30 C39 C37 109.6(4) . .
N30 C39 H39A 109.8 . .
C37 C39 H39A 109.8 . .
N30 C39 H39B 109.8 . .
C37 C39 H39B 109.8 . .
H39A C39 H39B 108.2 . .
N30 C40 C38 109.4(4) . .
N30 C40 H40A 109.8 . .
C38 C40 H40A 109.8 . .
N30 C40 H40B 109.8 . .
C38 C40 H40B 109.8 . .
H40A C40 H40B 108.3 . .
N31 C41 C43 110.3(3) . .
N31 C41 H41A 109.6 . .
C43 C41 H41A 109.6 . .
N31 C41 H41B 109.6 . .
C43 C41 H41B 109.6 . .
H41A C41 H41B 108.1 . .
N31 C42 C44 109.7(3) . .
N31 C42 H42A 109.7 . .
C44 C42 H42A 109.7 . .
N31 C42 H42B 109.7 . .
C44 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
N32 C43 C41 109.4(3) . .
N32 C43 H43A 109.8 . .
C41 C43 H43A 109.8 . .
N32 C43 H43B 109.8 . .
C41 C43 H43B 109.8 . .
H43A C43 H43B 108.2 . .
N32 C44 C42 110.1(3) . .
N32 C44 H44A 109.6 . .
C42 C44 H44A 109.6 . .
N32 C44 H44B 109.6 . .
C42 C44 H44B 109.6 . .
H44A C44 H44B 108.2 . .
N33 C45 C47 109.7(3) . .
N33 C45 H45A 109.7 . .
C47 C45 H45A 109.7 . .
N33 C45 H45B 109.7 . .
C47 C45 H45B 109.7 . .
H45A C45 H45B 108.2 . .
N33 C46 C48 109.9(3) . .
N33 C46 H46A 109.7 . .
C48 C46 H46A 109.7 . .
N33 C46 H46B 109.7 . .
C48 C46 H46B 109.7 . .
H46A C46 H46B 108.2 . .
N34 C47 C45 110.0(3) . .
N34 C47 H47A 109.7 . .
C45 C47 H47A 109.7 . .
N34 C47 H47B 109.7 . .
C45 C47 H47B 109.7 . .
H47A C47 H47B 108.2 . .
N34 C48 C46 109.8(3) . .
N34 C48 H48A 109.7 . .
C46 C48 H48A 109.7 . .
N34 C48 H48B 109.7 . .
C46 C48 H48B 109.7 . .
H48A C48 H48B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1A 1.843(5) .
Cu1 N8A 1.847(6) .
Cu1 Cu15 2.8874(12) .
Cu2 C1A 1.861(5) .
Cu2 N2A 1.865(4) .
Cu2 Cu17 2.8350(10) .
Cu2 Cu10 3.0378(11) .
Cu3 N3A 1.871(5) .
Cu3 C2A 1.874(5) .
Cu3 Cu18 2.8866(10) .
Cu3 Cu11 2.9768(10) .
Cu4 C4A 1.872(4) .
Cu4 C3A 1.875(4) .
Cu4 Cu12 2.8885(10) .
Cu4 Cu19 2.9134(10) .
Cu5 C5A 1.869(5) .
Cu5 N4A 1.873(5) .
Cu5 Cu13 2.8561(10) .
Cu5 Cu20 3.0138(10) .
Cu6 C6A 1.856(5) .
Cu6 N5A 1.868(5) .
Cu6 Cu14 2.8156(11) .
Cu7 C7A 1.868(7) .
Cu7 N6A 1.894(4) .
Cu7 N21 2.114(4) .
Cu8 N7A 1.869(7) .
Cu8 N8B 1.879(7) 1_866
Cu8 C8A 1.879(7) 1_866
Cu8 N22 2.049(7) .
Cu9 C9A 1.891(5) .
Cu9 C10B 1.897(5) 1_565
Cu9 N10A 1.897(5) 1_565
Cu9 N23 2.144(4) .
Cu10 N11A 1.891(5) .
Cu10 N9A 1.893(4) .
Cu10 N24 2.135(4) 1_655
Cu11 C12B 1.884(4) 2_677
Cu11 N12A 1.884(4) 2_677
Cu11 N13A 1.893(4) .
Cu11 N25 2.122(4) .
Cu12 C15A 1.886(4) .
Cu12 C14B 1.891(4) 2_677
Cu12 N14A 1.891(4) 2_677
Cu12 N27 2.119(4) .
Cu13 N16B 1.890(4) 1_655
Cu13 C16A 1.890(4) 1_655
Cu13 C14A 1.895(4) .
Cu13 N28 2.121(4) 2_777
Cu14 N17B 1.894(4) 1_655
Cu14 C17A 1.894(4) 1_655
Cu14 C12A 1.900(4) .
Cu14 N26 2.125(4) 2_777
Cu15 C18A 1.885(5) .
Cu15 N11B 1.891(4) 1_455
Cu15 C11A 1.891(4) 1_455
Cu15 N29 2.116(4) .
Cu16 C10A 1.885(5) .
Cu16 N18A 1.897(4) .
Cu16 N30 2.136(4) 1_655
Cu17 N13B 1.890(4) 1_455
Cu17 C13A 1.890(4) 1_455
Cu17 N19B 1.897(4) 2_567
Cu17 C19A 1.897(4) 2_567
Cu17 N31 2.120(4) .
Cu18 C15B 1.892(4) 1_455
Cu18 N15A 1.892(4) 1_455
Cu18 C20A 1.897(4) .
Cu18 N33 2.118(4) .
Cu19 N16A 1.885(4) .
Cu19 C20B 1.895(4) 2_567
Cu19 N20A 1.895(4) 2_567
Cu19 N34 2.123(4) 2_467
Cu20 N19A 1.888(4) .
Cu20 N17A 1.889(4) .
Cu20 N32 2.126(4) 2_467
N1A C1A 1.158(6) .
N2A C2A 1.147(6) .
N3A C3A 1.154(7) .
C4A N4A 1.151(6) .
C5A N5A 1.143(6) .
C6A N6A 1.145(6) .
C7A N7A 1.160(8) .
C8A N8A 1.128(8) .
C8A Cu8 1.879(7) 1_244
C9A N9A 1.143(6) .
C10A N10A 1.146(6) .
N10A Cu9 1.897(5) 1_545
N11A C11A 1.154(6) .
C11A Cu15 1.891(4) 1_655
C12A N12A 1.158(6) .
N12A Cu11 1.884(4) 2_677
N13A C13A 1.157(6) .
C13A Cu17 1.890(4) 1_655
C14A N14A 1.158(6) .
N14A Cu12 1.891(4) 2_677
C15A N15A 1.164(6) .
N15A Cu18 1.892(4) 1_655
N16A C16A 1.168(6) .
C16A Cu13 1.890(4) 1_455
N17A C17A 1.156(6) .
C17A Cu14 1.894(4) 1_455
C18A N18A 1.146(6) .
N19A C19A 1.153(6) .
C19A Cu17 1.897(4) 2_567
C20A N20A 1.151(6) .
N20A Cu19 1.895(4) 2_567
N21 C22 1.469(9) .
N21 C21 1.477(8) .
N21 H21 0.9100 .
N22 C24 1.476(9) .
N22 C23 1.477(9) .
N22 H22 0.9100 .
N23 C25 1.471(6) .
N23 C26 1.479(6) .
N23 H23 0.9100 .
N24 C28 1.473(6) .
N24 C27 1.482(6) .
N24 Cu10 2.135(4) 1_455
N24 H24 0.9100 .
N25 C30 1.479(6) .
N25 C29 1.482(6) .
N25 H25 0.9100 .
N26 C32 1.477(6) .
N26 C31 1.478(6) .
N26 Cu14 2.125(4) 2_777
N26 H26 0.9100 .
N27 C33 1.477(5) .
N27 C34 1.480(5) .
N27 H27 0.9100 .
N28 C36 1.477(5) .
N28 C35 1.480(5) .
N28 Cu13 2.121(3) 2_777
N28 H28 0.9100 .
N29 C37 1.477(6) .
N29 C38 1.488(6) .
N29 H29 0.9100 .
N30 C40 1.475(6) .
N30 C39 1.479(6) .
N30 Cu16 2.136(4) 1_455
N30 H30 0.9100 .
N31 C41 1.479(5) .
N31 C42 1.485(5) .
N31 H31 0.9100 .
N32 C44 1.482(5) .
N32 C43 1.484(5) .
N32 Cu20 2.126(4) 2_467
N32 H32 0.9100 .
N33 C45 1.479(5) .
N33 C46 1.482(5) .
N33 H33 0.9100 .
N34 C48 1.476(5) .
N34 C47 1.479(5) .
N34 Cu19 2.123(4) 2_467
N34 H34 0.9100 .
C21 C22 1.517(9) 2_778
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C21 1.517(9) 2_778
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.335(12) 2_888
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C23 1.335(12) 2_888
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C28 1.496(7) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.495(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C31 1.500(7) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C32 1.502(7) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C35 1.507(6) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C36 1.503(6) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C39 1.500(7) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C40 1.502(7) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C43 1.503(6) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C44 1.504(6) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C47 1.501(6) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 C48 1.510(6) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
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_4
C1A Cu2 Cu10 N11A -72.4(2) . .
N2A Cu2 Cu10 N11A 107.19(19) . .
Cu17 Cu2 Cu10 N11A -75.26(17) . .
C1A Cu2 Cu10 N9A 71.0(2) . .
N2A Cu2 Cu10 N9A -109.41(19) . .
Cu17 Cu2 Cu10 N9A 68.14(16) . .
C1A Cu2 Cu10 N24 179.61(18) . 1_655
N2A Cu2 Cu10 N24 -0.81(17) . 1_655
Cu17 Cu2 Cu10 N24 176.74(13) . 1_655
N3A Cu3 Cu11 C12B -107.09(18) . 2_677
C2A Cu3 Cu11 C12B 72.89(19) . 2_677
Cu18 Cu3 Cu11 C12B 73.1(2) . 2_677
N3A Cu3 Cu11 N12A -107.09(18) . 2_677
C2A Cu3 Cu11 N12A 72.89(19) . 2_677
Cu18 Cu3 Cu11 N12A 73.1(2) . 2_677
N3A Cu3 Cu11 N13A 106.77(18) . .
C2A Cu3 Cu11 N13A -73.25(18) . .
Cu18 Cu3 Cu11 N13A -73.1(2) . .
N3A Cu3 Cu11 N25 -0.30(18) . .
C2A Cu3 Cu11 N25 179.68(18) . .
Cu18 Cu3 Cu11 N25 179.8(2) . .
C4A Cu4 Cu12 C15A 107.03(18) . .
C3A Cu4 Cu12 C15A -72.88(18) . .
Cu19 Cu4 Cu12 C15A 103.7(6) . .
C4A Cu4 Cu12 C14B -106.93(18) . 2_677
C3A Cu4 Cu12 C14B 73.16(18) . 2_677
Cu19 Cu4 Cu12 C14B -110.2(6) . 2_677
C4A Cu4 Cu12 N14A -106.93(18) . 2_677
C3A Cu4 Cu12 N14A 73.16(18) . 2_677
Cu19 Cu4 Cu12 N14A -110.2(6) . 2_677
C4A Cu4 Cu12 N27 -0.01(18) . .
C3A Cu4 Cu12 N27 -179.92(18) . .
Cu19 Cu4 Cu12 N27 -3.3(7) . .
C5A Cu5 Cu13 N16B 106.27(19) . 1_655
N4A Cu5 Cu13 N16B -73.57(18) . 1_655
Cu20 Cu5 Cu13 N16B 106.56(17) . 1_655
C5A Cu5 Cu13 C16A 106.27(19) . 1_655
N4A Cu5 Cu13 C16A -73.57(18) . 1_655
Cu20 Cu5 Cu13 C16A 106.56(17) . 1_655
C5A Cu5 Cu13 C14A -105.91(19) . .
N4A Cu5 Cu13 C14A 74.25(19) . .
Cu20 Cu5 Cu13 C14A -105.62(17) . .
C5A Cu5 Cu13 N28 0.06(19) . 2_777
N4A Cu5 Cu13 N28 -179.78(19) . 2_777
Cu20 Cu5 Cu13 N28 0.36(19) . 2_777
C6A Cu6 Cu14 N17B 104.5(2) . 1_655
N5A Cu6 Cu14 N17B -75.4(2) . 1_655
C6A Cu6 Cu14 C17A 104.5(2) . 1_655
N5A Cu6 Cu14 C17A -75.4(2) . 1_655
C6A Cu6 Cu14 C12A -106.1(2) . .
N5A Cu6 Cu14 C12A 74.0(2) . .
C6A Cu6 Cu14 N26 -0.1(2) . 2_777
N5A Cu6 Cu14 N26 180.0(2) . 2_777
N1A Cu1 Cu15 C18A -77.9(2) . .
N8A Cu1 Cu15 C18A 109.7(3) . .
N1A Cu1 Cu15 N11B 77.6(2) . 1_455
N8A Cu1 Cu15 N11B -94.8(3) . 1_455
N1A Cu1 Cu15 C11A 77.6(2) . 1_455
N8A Cu1 Cu15 C11A -94.8(3) . 1_455
N1A Cu1 Cu15 N29 -178.9(3) . .
N8A Cu1 Cu15 N29 8.7(3) . .
C1A Cu2 Cu17 N13B -106.3(2) . 1_455
N2A Cu2 Cu17 N13B 74.06(19) . 1_455
Cu10 Cu2 Cu17 N13B -103.26(15) . 1_455
C1A Cu2 Cu17 C13A -106.3(2) . 1_455
N2A Cu2 Cu17 C13A 74.06(19) . 1_455
Cu10 Cu2 Cu17 C13A -103.26(15) . 1_455
C1A Cu2 Cu17 N19B 104.7(2) . 2_567
N2A Cu2 Cu17 N19B -74.9(2) . 2_567
Cu10 Cu2 Cu17 N19B 107.75(15) . 2_567
C1A Cu2 Cu17 C19A 104.7(2) . 2_567
N2A Cu2 Cu17 C19A -74.9(2) . 2_567
Cu10 Cu2 Cu17 C19A 107.75(15) . 2_567
C1A Cu2 Cu17 N31 -0.5(2) . .
N2A Cu2 Cu17 N31 179.9(2) . .
Cu10 Cu2 Cu17 N31 2.54(18) . .
N3A Cu3 Cu18 C15B 74.24(18) . 1_455
C2A Cu3 Cu18 C15B -105.74(18) . 1_455
Cu11 Cu3 Cu18 C15B -105.9(2) . 1_455
N3A Cu3 Cu18 N15A 74.24(18) . 1_455
C2A Cu3 Cu18 N15A -105.74(18) . 1_455
Cu11 Cu3 Cu18 N15A -105.9(2) . 1_455
N3A Cu3 Cu18 C20A -72.76(19) . .
C2A Cu3 Cu18 C20A 107.25(19) . .
Cu11 Cu3 Cu18 C20A 107.1(2) . .
N3A Cu3 Cu18 N33 -179.83(18) . .
C2A Cu3 Cu18 N33 0.18(18) . .
Cu11 Cu3 Cu18 N33 0.0(2) . .
C4A Cu4 Cu19 N16A 72.99(18) . .
C3A Cu4 Cu19 N16A -107.10(18) . .
Cu12 Cu4 Cu19 N16A 76.3(6) . .
C4A Cu4 Cu19 C20B -72.19(18) . 2_567
C3A Cu4 Cu19 C20B 107.72(18) . 2_567
Cu12 Cu4 Cu19 C20B -68.9(6) . 2_567
C4A Cu4 Cu19 N20A -72.19(18) . 2_567
C3A Cu4 Cu19 N20A 107.72(18) . 2_567
Cu12 Cu4 Cu19 N20A -68.9(6) . 2_567
C4A Cu4 Cu19 N34 -179.89(17) . 2_467
C3A Cu4 Cu19 N34 0.02(17) . 2_467
Cu12 Cu4 Cu19 N34 -176.6(6) . 2_467
C5A Cu5 Cu20 N19A -72.37(19) . .
N4A Cu5 Cu20 N19A 107.48(18) . .
Cu13 Cu5 Cu20 N19A -72.65(17) . .
C5A Cu5 Cu20 N17A 72.69(19) . .
N4A Cu5 Cu20 N17A -107.46(18) . .
Cu13 Cu5 Cu20 N17A 72.41(17) . .
C5A Cu5 Cu20 N32 179.84(17) . 2_467
N4A Cu5 Cu20 N32 -0.32(17) . 2_467
Cu13 Cu5 Cu20 N32 179.56(14) . 2_467
N8A Cu1 N1A C1A 14(9) . .
Cu15 Cu1 N1A C1A -136(8) . .
Cu1 N1A C1A Cu2 144(6) . .
N2A Cu2 C1A N1A 166(8) . .
Cu17 Cu2 C1A N1A -9(9) . .
Cu10 Cu2 C1A N1A 172(9) . .
C1A Cu2 N2A C2A 172(9) . .
Cu17 Cu2 N2A C2A -13(10) . .
Cu10 Cu2 N2A C2A 166(10) . .
Cu2 N2A C2A Cu3 54(28) . .
N3A Cu3 C2A N2A 141(19) . .
Cu18 Cu3 C2A N2A -40(21) . .
Cu11 Cu3 C2A N2A 140(21) . .
C2A Cu3 N3A C3A 175(100) . .
Cu18 Cu3 N3A C3A -4(12) . .
Cu11 Cu3 N3A C3A 176(100) . .
Cu3 N3A C3A Cu4 -180(100) . .
C4A Cu4 C3A N3A -154(100) . .
Cu12 Cu4 C3A N3A 3(13) . .
Cu19 Cu4 C3A N3A -177(100) . .
C3A Cu4 C4A N4A -28(61) . .
Cu12 Cu4 C4A N4A 174(100) . .
Cu19 Cu4 C4A N4A -6(12) . .
Cu4 C4A N4A Cu5 -179(100) . .
C5A Cu5 N4A C4A -171(7) . .
Cu13 Cu5 N4A C4A 5(8) . .
Cu20 Cu5 N4A C4A -175(100) . .
N4A Cu5 C5A N5A -149(13) . .
Cu13 Cu5 C5A N5A 36(15) . .
Cu20 Cu5 C5A N5A -144(15) . .
Cu5 C5A N5A Cu6 -84(24) . .
C6A Cu6 N5A C5A -131(18) . .
Cu14 Cu6 N5A C5A 48(18) . .
N5A Cu6 C6A N6A -8(6) . .
Cu14 Cu6 C6A N6A 172(5) . .
Cu6 C6A N6A Cu7 -2(7) . .
C7A Cu7 N6A C6A -160.2(18) . .
N21 Cu7 N6A C6A 11.1(19) . .
N6A Cu7 C7A N7A 48(3) . .
N21 Cu7 C7A N7A -123(3) . .
Cu7 C7A N7A Cu8 -38(5) . .
N8B Cu8 N7A C7A -117(2) 1_866 .
C8A Cu8 N7A C7A -117(2) 1_866 .
N22 Cu8 N7A C7A 73(2) . .
Cu8 C8A N8A Cu1 -8(4) 1_244 .
N1A Cu1 N8A C8A -120.5(18) . .
Cu15 Cu1 N8A C8A 33(2) . .
C10B Cu9 C9A N9A -176(100) 1_565 .
N10A Cu9 C9A N9A -176(100) 1_565 .
N23 Cu9 C9A N9A 15(19) . .
Cu9 C9A N9A Cu10 166(100) . .
N11A Cu10 N9A C9A -163(8) . .
N24 Cu10 N9A C9A 4(8) 1_655 .
Cu2 Cu10 N9A C9A 116(8) . .
N18A Cu16 C10A N10A -156(6) . .
N30 Cu16 C10A N10A 34(6) 1_655 .
Cu16 C10A N10A Cu9 105(9) . 1_545
N9A Cu10 N11A C11A 160(6) . .
N24 Cu10 N11A C11A -7(6) 1_655 .
Cu2 Cu10 N11A C11A -120(6) . .
Cu10 N11A C11A Cu15 -151(4) . 1_655
N17B Cu14 C12A N12A -164(7) 1_655 .
C17A Cu14 C12A N12A -164(7) 1_655 .
N26 Cu14 C12A N12A 0(7) 2_777 .
Cu6 Cu14 C12A N12A 143(7) . .
Cu14 C12A N12A Cu11 -142(6) . 2_677
C12B Cu11 N13A C13A 135(8) 2_677 .
N12A Cu11 N13A C13A 135(8) 2_677 .
N25 Cu11 N13A C13A -34(8) . .
Cu3 Cu11 N13A C13A -158(8) . .
Cu11 N13A C13A Cu17 -147(6) . 1_655
N16B Cu13 C14A N14A -161(7) 1_655 .
C16A Cu13 C14A N14A -161(7) 1_655 .
N28 Cu13 C14A N14A 4(7) 2_777 .
Cu5 Cu13 C14A N14A 140(7) . .
Cu13 C14A N14A Cu12 179(100) . 2_677
C14B Cu12 C15A N15A 142(6) 2_677 .
N14A Cu12 C15A N15A 142(6) 2_677 .
N27 Cu12 C15A N15A -24(6) . .
Cu4 Cu12 C15A N15A -153(6) . .
Cu12 C15A N15A Cu18 166(3) . 1_655
C20B Cu19 N16A C16A -136(6) 2_567 .
N20A Cu19 N16A C16A -136(6) 2_567 .
N34 Cu19 N16A C16A 30(6) 2_467 .
Cu4 Cu19 N16A C16A 157(6) . .
Cu19 N16A C16A Cu13 164(3) . 1_455
N19A Cu20 N17A C17A -142(7) . .
N32 Cu20 N17A C17A 26(7) 2_467 .
Cu5 Cu20 N17A C17A 145(7) . .
Cu20 N17A C17A Cu14 156(5) . 1_455
N11B Cu15 C18A N18A 158(5) 1_455 .
C11A Cu15 C18A N18A 158(5) 1_455 .
N29 Cu15 C18A N18A -12(5) . .
Cu1 Cu15 C18A N18A -159(5) . .
Cu15 C18A N18A Cu16 -108(8) . .
C10A Cu16 N18A C18A 132(8) . .
N30 Cu16 N18A C18A -57(8) 1_655 .
N17A Cu20 N19A C19A 149(7) . .
N32 Cu20 N19A C19A -20(8) 2_467 .
Cu5 Cu20 N19A C19A -138(8) . .
Cu20 N19A C19A Cu17 -157(5) . 2_567
C15B Cu18 C20A N20A 150(6) 1_455 .
N15A Cu18 C20A N20A 150(6) 1_455 .
N33 Cu18 C20A N20A -16(6) . .
Cu3 Cu18 C20A N20A -150(6) . .
Cu18 C20A N20A Cu19 175(3) . 2_567
C7A Cu7 N21 C22 -70.4(5) . .
N6A Cu7 N21 C22 115.6(4) . .
C7A Cu7 N21 C21 56.3(5) . .
N6A Cu7 N21 C21 -117.8(4) . .
N7A Cu8 N22 C24 48.1(7) . .
N8B Cu8 N22 C24 -124.4(6) 1_866 .
C8A Cu8 N22 C24 -124.4(6) 1_866 .
N7A Cu8 N22 C23 174.0(6) . .
N8B Cu8 N22 C23 1.4(7) 1_866 .
C8A Cu8 N22 C23 1.4(7) 1_866 .
C9A Cu9 N23 C25 147.2(3) . .
C10B Cu9 N23 C25 -26.2(4) 1_565 .
N10A Cu9 N23 C25 -26.2(4) 1_565 .
C9A Cu9 N23 C26 20.8(3) . .
C10B Cu9 N23 C26 -152.6(3) 1_565 .
N10A Cu9 N23 C26 -152.6(3) 1_565 .
C12B Cu11 N25 C30 -23.4(3) 2_677 .
N12A Cu11 N25 C30 -23.4(3) 2_677 .
N13A Cu11 N25 C30 149.6(3) . .
Cu3 Cu11 N25 C30 -117.0(3) . .
C12B Cu11 N25 C29 -149.3(3) 2_677 .
N12A Cu11 N25 C29 -149.3(3) 2_677 .
N13A Cu11 N25 C29 23.7(3) . .
Cu3 Cu11 N25 C29 117.1(3) . .
C15A Cu12 N27 C33 23.1(3) . .
C14B Cu12 N27 C33 -148.5(3) 2_677 .
N14A Cu12 N27 C33 -148.5(3) 2_677 .
Cu4 Cu12 N27 C33 117.5(2) . .
C15A Cu12 N27 C34 148.7(3) . .
C14B Cu12 N27 C34 -22.9(3) 2_677 .
N14A Cu12 N27 C34 -22.9(3) 2_677 .
Cu4 Cu12 N27 C34 -116.9(2) . .
C18A Cu15 N29 C37 152.0(3) . .
N11B Cu15 N29 C37 -21.8(3) 1_455 .
C11A Cu15 N29 C37 -21.8(3) 1_455 .
Cu1 Cu15 N29 C37 -117.5(3) . .
C18A Cu15 N29 C38 26.3(3) . .
N11B Cu15 N29 C38 -147.6(3) 1_455 .
C11A Cu15 N29 C38 -147.6(3) 1_455 .
Cu1 Cu15 N29 C38 116.8(3) . .
N13B Cu17 N31 C41 -24.0(3) 1_455 .
C13A Cu17 N31 C41 -24.0(3) 1_455 .
N19B Cu17 N31 C41 147.3(3) 2_567 .
C19A Cu17 N31 C41 147.3(3) 2_567 .
Cu2 Cu17 N31 C41 -118.9(3) . .
N13B Cu17 N31 C42 -148.9(3) 1_455 .
C13A Cu17 N31 C42 -148.9(3) 1_455 .
N19B Cu17 N31 C42 22.4(3) 2_567 .
C19A Cu17 N31 C42 22.4(3) 2_567 .
Cu2 Cu17 N31 C42 116.2(3) . .
C15B Cu18 N33 C45 -22.4(3) 1_455 .
N15A Cu18 N33 C45 -22.4(3) 1_455 .
C20A Cu18 N33 C45 148.4(3) . .
Cu3 Cu18 N33 C45 -116.4(3) . .
C15B Cu18 N33 C46 -148.8(3) 1_455 .
N15A Cu18 N33 C46 -148.8(3) 1_455 .
C20A Cu18 N33 C46 22.0(3) . .
Cu3 Cu18 N33 C46 117.2(3) . .
C22 N21 C21 C22 -52.8(8) . 2_778
Cu7 N21 C21 C22 178.4(5) . 2_778
C21 N21 C22 C21 53.1(8) . 2_778
Cu7 N21 C22 C21 -179.4(4) . 2_778
C24 N22 C23 C24 -42.1(16) . 2_888
Cu8 N22 C23 C24 -170.1(9) . 2_888
C23 N22 C24 C23 42.2(16) . 2_888
Cu8 N22 C24 C23 170.1(9) . 2_888
C26 N23 C25 C28 59.3(5) . .
Cu9 N23 C25 C28 -68.7(4) . .
C25 N23 C26 C27 -59.4(5) . .
Cu9 N23 C26 C27 69.7(4) . .
C28 N24 C27 C26 -60.2(5) . .
Cu10 N24 C27 C26 65.7(4) 1_455 .
N23 C26 C27 N24 60.2(5) . .
C27 N24 C28 C25 59.4(5) . .
Cu10 N24 C28 C25 -65.4(4) 1_455 .
N23 C25 C28 N24 -59.6(5) . .
C30 N25 C29 C31 -58.7(5) . .
Cu11 N25 C29 C31 69.2(4) . .
C29 N25 C30 C32 58.2(5) . .
Cu11 N25 C30 C32 -69.7(4) . .
C32 N26 C31 C29 -59.1(5) . .
Cu14 N26 C31 C29 67.3(4) 2_777 .
N25 C29 C31 N26 59.2(5) . .
C31 N26 C32 C30 59.5(5) . .
Cu14 N26 C32 C30 -66.5(4) 2_777 .
N25 C30 C32 N26 -59.2(5) . .
C34 N27 C33 C35 -59.2(4) . .
Cu12 N27 C33 C35 68.3(4) . .
C33 N27 C34 C36 59.5(5) . .
Cu12 N27 C34 C36 -68.0(4) . .
C36 N28 C35 C33 -58.8(4) . .
Cu13 N28 C35 C33 69.3(4) 2_777 .
N27 C33 C35 N28 58.9(5) . .
C35 N28 C36 C34 59.0(4) . .
Cu13 N28 C36 C34 -68.8(4) 2_777 .
N27 C34 C36 N28 -59.3(5) . .
C38 N29 C37 C39 59.7(5) . .
Cu15 N29 C37 C39 -69.0(4) . .
C37 N29 C38 C40 -60.1(5) . .
Cu15 N29 C38 C40 68.0(4) . .
C40 N30 C39 C37 59.5(5) . .
Cu16 N30 C39 C37 -65.7(4) 1_455 .
N29 C37 C39 N30 -59.7(5) . .
C39 N30 C40 C38 -60.0(5) . .
Cu16 N30 C40 C38 65.1(4) 1_455 .
N29 C38 C40 N30 60.5(5) . .
C42 N31 C41 C43 59.8(5) . .
Cu17 N31 C41 C43 -67.3(4) . .
C41 N31 C42 C44 -59.2(5) . .
Cu17 N31 C42 C44 67.9(4) . .
C44 N32 C43 C41 58.9(5) . .
Cu20 N32 C43 C41 -67.9(4) 2_467 .
N31 C41 C43 N32 -59.8(5) . .
C43 N32 C44 C42 -59.1(5) . .
Cu20 N32 C44 C42 67.7(4) 2_467 .
N31 C42 C44 N32 59.3(5) . .
C46 N33 C45 C47 59.1(4) . .
Cu18 N33 C45 C47 -69.0(4) . .
C45 N33 C46 C48 -58.9(4) . .
Cu18 N33 C46 C48 69.4(4) . .
C48 N34 C47 C45 59.1(5) . .
Cu19 N34 C47 C45 -68.1(4) 2_467 .
N33 C45 C47 N34 -59.2(5) . .
C47 N34 C48 C46 -58.6(4) . .
Cu19 N34 C48 C46 68.5(4) 2_467 .
N33 C46 C48 N34 58.5(5) . .
