#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008959.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_7008959
loop_
_publ_author_name
'Xu, Zhiqiang'
'Thompson, Laurence K.'
'Matthews, Craig J.'
'Miller, David O.'
'Goeta, Andrés E.'
'Wilson, Claire'
'Howard, Judith A. K.'
'Ohba, Masaaki'
'Ōkawa, Hisashi'
_publ_section_title
;
 Dinuclear and tetranuclear copper(II) complexes with bridging (N--N)
 diazine ligands: variable magnetic exchange topologies †
;
_journal_issue                   1
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              69
_journal_paper_doi               10.1039/a907390f
_journal_year                    2000
_chemical_formula_sum            'C26 H25 Cu2 N14 O13.5'
_chemical_formula_weight         876.68
_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                91.691(4)
_cell_angle_beta                 95.085(3)
_cell_angle_gamma                97.501(3)
_cell_formula_units_Z            4
_cell_length_a                   9.709(1)
_cell_length_b                   17.688(2)
_cell_length_c                   19.155(2)
_cell_measurement_reflns_used    401
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.02
_cell_measurement_theta_min      13.67
_cell_volume                     3245.7(6)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL V5.1 (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART-CCD'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39180
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         15964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0375
_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)+(0.0234P)²+5.2459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                12464
_reflns_number_total             15964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907390f.txt
_cod_data_source_block           x532
_cod_original_cell_volume        3245.7(9)
_cod_original_formula_sum        'C26 H25 Cu2 N14 O13.50'
_cod_database_code               7008959
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 0.59046(3) 0.769079(18) 0.201435(17) 0.01852(7) Uani 1 1 d . . .
Cu2 Cu 0.24671(3) 0.778673(18) 0.078963(17) 0.01786(7) Uani 1 1 d . . .
Cu3 Cu 0.17867(3) 0.275331(17) 0.312593(17) 0.01582(7) Uani 1 1 d . . .
Cu4 Cu -0.15378(3) 0.225508(17) 0.414524(16) 0.01475(7) Uani 1 1 d . . .
N1 N 0.7151(2) 0.69016(12) 0.22216(12) 0.0180(4) Uani 1 1 d . . .
N2 N 0.4753(2) 0.67782(12) 0.14623(11) 0.0164(4) Uani 1 1 d . . .
N3 N 0.3454(2) 0.67899(12) 0.11741(11) 0.0176(4) Uani 1 1 d . . .
N4 N 0.0912(2) 0.69412(13) 0.05732(12) 0.0200(5) Uani 1 1 d . . .
N5 N 0.2873(2) 0.80535(12) -0.01948(11) 0.0169(4) Uani 1 1 d . . .
N6 N 0.4188(2) 0.84770(12) 0.09992(11) 0.0156(4) Uani 1 1 d . . .
N7 N 0.4918(2) 0.85066(12) 0.16682(11) 0.0151(4) Uani 1 1 d . . .
N8 N 0.6052(2) 0.83434(12) 0.29117(11) 0.0165(4) Uani 1 1 d . . .
N9 N 0.6080(2) 0.91757(14) 0.05225(14) 0.0218(5) Uani 1 1 d . . .
H1N H 0.638(3) 0.9364(19) 0.0185(18) 0.024(9) Uiso 1 1 d . . .
H2N H 0.656(4) 0.927(2) 0.093(2) 0.039(10) Uiso 1 1 d . . .
N10 N 0.3847(3) 0.95584(14) 0.19909(14) 0.0221(5) Uani 1 1 d . . .
H3N H 0.341(3) 0.9577(18) 0.1574(19) 0.027(9) Uiso 1 1 d . . .
H4N H 0.373(4) 0.988(2) 0.228(2) 0.035(10) Uiso 1 1 d . . .
N11 N 0.3280(2) 0.36335(12) 0.31853(11) 0.0170(4) Uani 1 1 d . . .
N12 N 0.0868(2) 0.35125(12) 0.37115(11) 0.0145(4) Uani 1 1 d . . .
N13 N -0.0376(2) 0.33690(12) 0.39594(11) 0.0154(4) Uani 1 1 d . . .
N14 N -0.2822(2) 0.29501(12) 0.44598(11) 0.0149(4) Uani 1 1 d . . .
N15 N -0.1070(2) 0.17974(12) 0.50774(11) 0.0145(4) Uani 1 1 d . . .
N16 N -0.0065(2) 0.16927(11) 0.38900(11) 0.0131(4) Uani 1 1 d . . .
N17 N 0.0612(2) 0.18209(11) 0.32748(11) 0.0135(4) Uani 1 1 d . . .
N18 N 0.1983(2) 0.21758(12) 0.22207(11) 0.0147(4) Uani 1 1 d . . .
N19 N 0.1589(2) 0.09131(13) 0.42976(13) 0.0188(5) Uani 1 1 d . . .
H5N H 0.190(3) 0.0662(18) 0.4609(17) 0.018(8) Uiso 1 1 d . . .
H6N H 0.200(3) 0.0944(19) 0.3899(19) 0.030(9) Uiso 1 1 d . . .
N20 N -0.0662(2) 0.07142(13) 0.27397(13) 0.0188(5) Uani 1 1 d . . .
H7N H -0.120(4) 0.0633(19) 0.3074(19) 0.033(9) Uiso 1 1 d . . .
H8N H -0.081(4) 0.038(2) 0.2388(19) 0.034(9) Uiso 1 1 d . . .
N21 N 0.5767(3) 0.36762(15) 0.06960(14) 0.0305(6) Uani 1 1 d . . .
N22 N 0.8522(2) 0.65871(12) 0.45434(12) 0.0214(5) Uani 1 1 d . . .
N23 N 0.3433(3) 0.68759(13) 0.31262(12) 0.0230(5) Uani 1 1 d . . .
N24 N 0.7002(2) 0.04939(12) 0.43195(12) 0.0192(5) Uani 1 1 d . . .
N25 N 0.0748(3) 0.39004(14) 0.17852(13) 0.0265(5) Uani 1 1 d . . .
N26 N 0.1632(2) 0.95140(12) 0.02802(12) 0.0187(4) Uani 1 1 d . . .
N27 N 0.8701(2) 0.89266(13) 0.17879(12) 0.0198(5) Uani 1 1 d . . .
N28 N 0.3988(2) 0.13226(13) 0.30964(12) 0.0203(5) Uani 1 1 d . . .
O1 O 0.1671(2) 0.79574(14) 0.17180(12) 0.0276(5) Uani 1 1 d . . .
H12W H 0.200(4) 0.775(2) 0.208(2) 0.049(12) Uiso 1 1 d . . .
H11W H 0.124(4) 0.825(2) 0.1799(19) 0.030(10) Uiso 1 1 d . . .
O2 O -0.2495(2) 0.21476(12) 0.31403(10) 0.0196(4) Uani 1 1 d . . .
H22W H -0.318(5) 0.192(3) 0.309(2) 0.059(15) Uiso 1 1 d . . .
H21W H -0.252(4) 0.258(2) 0.291(2) 0.050(12) Uiso 1 1 d . . .
O3 O 0.7545(3) 0.34065(13) 0.23686(13) 0.0315(5) Uani 1 1 d . . .
H32W H 0.703(4) 0.342(2) 0.200(2) 0.048(12) Uiso 1 1 d . . .
H31W H 0.830(5) 0.343(2) 0.224(2) 0.053(13) Uiso 1 1 d . . .
O4 O 0.6930(4) 0.4035(2) 0.06237(16) 0.0759(11) Uani 1 1 d . . .
O5 O 0.5447(3) 0.35892(18) 0.13108(13) 0.0524(7) Uani 1 1 d . . .
O6 O 0.4984(3) 0.34082(19) 0.01842(14) 0.0565(8) Uani 1 1 d . . .
O7 O 0.7688(3) 0.60204(13) 0.46626(18) 0.0572(9) Uani 1 1 d . . .
O8 O 0.8190(2) 0.72373(12) 0.46276(15) 0.0413(6) Uani 1 1 d . . .
O9 O 0.9711(2) 0.64938(12) 0.43769(13) 0.0350(5) Uani 1 1 d . . .
O10 O 0.3203(3) 0.74379(14) 0.27689(15) 0.0505(7) Uani 1 1 d . . .
O11 O 0.4568(2) 0.66306(13) 0.30893(16) 0.0472(7) Uani 1 1 d . . .
O12 O 0.2577(2) 0.65948(12) 0.35208(13) 0.0344(5) Uani 1 1 d . . .
O13 O 0.1146(3) 0.45451(16) 0.20845(14) 0.0543(7) Uani 1 1 d . . .
O14 O 0.0784(4) 0.38201(16) 0.11608(14) 0.0728(10) Uani 1 1 d . . .
O15 O 0.0246(2) 0.33685(13) 0.21582(12) 0.0352(5) Uani 1 1 d . . .
O16 O 0.6314(2) 0.10323(11) 0.41923(11) 0.0290(5) Uani 1 1 d . . .
O17 O 0.7687(2) 0.02444(11) 0.38575(11) 0.0254(4) Uani 1 1 d . . .
O18 O 0.7018(2) 0.02037(11) 0.49114(10) 0.0226(4) Uani 1 1 d . . .
O19 O 0.1270(2) 0.97116(13) -0.03149(11) 0.0323(5) Uani 1 1 d . . .
O20 O 0.0992(2) 0.89512(11) 0.05494(11) 0.0277(4) Uani 1 1 d . . .
O21 O 0.2710(2) 0.98934(11) 0.06228(10) 0.0228(4) Uani 1 1 d . . .
O22 O 0.9932(2) 0.90096(13) 0.20702(11) 0.0303(5) Uani 1 1 d . . .
O23 O 0.8042(2) 0.94948(11) 0.17676(11) 0.0248(4) Uani 1 1 d . . .
O24 O 0.8130(2) 0.82885(11) 0.15381(11) 0.0279(5) Uani 1 1 d . . .
O25 O 0.4928(2) 0.13329(16) 0.26947(12) 0.0415(6) Uani 1 1 d . . .
O26 O 0.3912(2) 0.18900(11) 0.34927(11) 0.0268(4) Uani 1 1 d . . .
O27 O 0.30908(19) 0.07349(10) 0.30922(10) 0.0213(4) Uani 1 1 d . . .
C1 C 0.8429(3) 0.70249(17) 0.25655(15) 0.0235(6) Uani 1 1 d . . .
H11 H 0.8776 0.7525 0.2749 0.028 Uiso 1 1 calc R . .
C2 C 0.9269(3) 0.64493(18) 0.26646(16) 0.0284(6) Uani 1 1 d . . .
H21 H 1.0159 0.6550 0.2923 0.034 Uiso 1 1 calc R . .
C3 C 0.8773(3) 0.57252(18) 0.23770(16) 0.0282(6) Uani 1 1 d . . .
H31 H 0.9328 0.5323 0.2431 0.034 Uiso 1 1 calc R . .
C4 C 0.7454(3) 0.55917(16) 0.20087(15) 0.0234(6) Uani 1 1 d . . .
H41 H 0.7102 0.5101 0.1806 0.028 Uiso 1 1 calc R . .
C5 C 0.6665(3) 0.61922(15) 0.19447(13) 0.0175(5) Uani 1 1 d . . .
C6 C 0.5248(3) 0.61150(15) 0.15690(14) 0.0183(5) Uani 1 1 d . . .
C7 C 0.4440(3) 0.54154(15) 0.13634(15) 0.0227(6) Uani 1 1 d . . .
H71 H 0.4811 0.4948 0.1424 0.027 Uiso 1 1 calc R . .
C8 C 0.3103(3) 0.54251(16) 0.10733(15) 0.0236(6) Uani 1 1 d . . .
H81 H 0.2516 0.4964 0.0931 0.028 Uiso 1 1 calc R . .
C9 C 0.2622(3) 0.61386(15) 0.09925(14) 0.0189(5) Uani 1 1 d . . .
C10 C 0.1165(3) 0.62270(15) 0.07290(14) 0.0199(5) Uani 1 1 d . . .
C11 C 0.0091(3) 0.56199(16) 0.06831(14) 0.0236(6) Uani 1 1 d . . .
H111 H 0.0279 0.5120 0.0790 0.028 Uiso 1 1 calc R . .
C12 C -0.1265(3) 0.57566(17) 0.04779(15) 0.0265(6) Uani 1 1 d . . .
H121 H -0.2013 0.5349 0.0443 0.032 Uiso 1 1 calc R . .
C13 C -0.1515(3) 0.64850(18) 0.03256(15) 0.0267(6) Uani 1 1 d . . .
H131 H -0.2433 0.6587 0.0184 0.032 Uiso 1 1 calc R . .
C14 C -0.0401(3) 0.70669(17) 0.03831(15) 0.0246(6) Uani 1 1 d . . .
H141 H -0.0572 0.7571 0.0285 0.030 Uiso 1 1 calc R . .
C15 C 0.2061(3) 0.78441(15) -0.07858(14) 0.0205(5) Uani 1 1 d . . .
H151 H 0.1293 0.7455 -0.0773 0.025 Uiso 1 1 calc R . .
C16 C 0.2305(3) 0.81775(16) -0.14178(14) 0.0217(6) Uani 1 1 d . . .
H161 H 0.1712 0.8019 -0.1831 0.026 Uiso 1 1 calc R . .
C17 C 0.3423(3) 0.87447(16) -0.14362(14) 0.0225(6) Uani 1 1 d . . .
H171 H 0.3591 0.8991 -0.1860 0.027 Uiso 1 1 calc R . .
C18 C 0.4304(3) 0.89517(16) -0.08260(14) 0.0210(5) Uani 1 1 d . . .
H181 H 0.5095 0.9329 -0.0829 0.025 Uiso 1 1 calc R . .
C19 C 0.3995(3) 0.85935(14) -0.02162(13) 0.0153(5) Uani 1 1 d . . .
C20 C 0.4831(3) 0.87686(14) 0.04756(14) 0.0164(5) Uani 1 1 d . . .
C21 C 0.4625(3) 0.90116(14) 0.21322(14) 0.0165(5) Uani 1 1 d . . .
C22 C 0.5189(3) 0.88888(14) 0.28635(13) 0.0152(5) Uani 1 1 d . . .
C23 C 0.4731(3) 0.92227(14) 0.34497(14) 0.0177(5) Uani 1 1 d . . .
H231 H 0.4139 0.9609 0.3401 0.021 Uiso 1 1 calc R . .
C24 C 0.5152(3) 0.89826(15) 0.41101(14) 0.0194(5) Uani 1 1 d . . .
H241 H 0.4820 0.9184 0.4519 0.023 Uiso 1 1 calc R . .
C25 C 0.6069(3) 0.84435(15) 0.41599(14) 0.0200(5) Uani 1 1 d . . .
H251 H 0.6404 0.8285 0.4606 0.024 Uiso 1 1 calc R . .
C26 C 0.6493(3) 0.81370(15) 0.35510(14) 0.0192(5) Uani 1 1 d . . .
H261 H 0.7119 0.7767 0.3590 0.023 Uiso 1 1 calc R . .
C27 C 0.4584(3) 0.36401(15) 0.30031(14) 0.0182(5) Uani 1 1 d . . .
H271 H 0.4861 0.3177 0.2836 0.022 Uiso 1 1 calc R . .
C28 C 0.5540(3) 0.42969(15) 0.30497(15) 0.0208(5) Uani 1 1 d . . .
H281 H 0.6458 0.4282 0.2920 0.025 Uiso 1 1 calc R . .
C29 C 0.5142(3) 0.49765(15) 0.32882(15) 0.0211(5) Uani 1 1 d . . .
H291 H 0.5777 0.5435 0.3317 0.025 Uiso 1 1 calc R . .
C30 C 0.3796(3) 0.49751(15) 0.34836(14) 0.0189(5) Uani 1 1 d . . .
H301 H 0.3497 0.5433 0.3648 0.023 Uiso 1 1 calc R . .
C31 C 0.2901(3) 0.42961(14) 0.34343(13) 0.0158(5) Uani 1 1 d . . .
C32 C 0.1495(3) 0.42310(14) 0.36795(13) 0.0148(5) Uani 1 1 d . . .
C33 C 0.0841(3) 0.48560(14) 0.38814(14) 0.0183(5) Uani 1 1 d . . .
H331 H 0.1271 0.5365 0.3841 0.022 Uiso 1 1 calc R . .
C34 C -0.0437(3) 0.47092(14) 0.41381(14) 0.0179(5) Uani 1 1 d . . .
H341 H -0.0918 0.5113 0.4281 0.022 Uiso 1 1 calc R . .
C35 C -0.1015(3) 0.39436(14) 0.41843(13) 0.0144(5) Uani 1 1 d . . .
C36 C -0.2378(3) 0.37120(14) 0.44680(13) 0.0150(5) Uani 1 1 d . . .
C37 C -0.3191(3) 0.42399(15) 0.47046(14) 0.0193(5) Uani 1 1 d . . .
H371 H -0.2863 0.4771 0.4719 0.023 Uiso 1 1 calc R . .
C38 C -0.4494(3) 0.39780(15) 0.49202(14) 0.0197(5) Uani 1 1 d . . .
H381 H -0.5060 0.4330 0.5088 0.024 Uiso 1 1 calc R . .
C39 C -0.4964(3) 0.32051(15) 0.48905(14) 0.0198(5) Uani 1 1 d . . .
H391 H -0.5863 0.3019 0.5022 0.024 Uiso 1 1 calc R . .
C40 C -0.4085(3) 0.27042(15) 0.46616(14) 0.0181(5) Uani 1 1 d . . .
H401 H -0.4392 0.2171 0.4648 0.022 Uiso 1 1 calc R . .
C41 C -0.1618(3) 0.18987(15) 0.56847(14) 0.0188(5) Uani 1 1 d . . .
H411 H -0.2280 0.2247 0.5710 0.023 Uiso 1 1 calc R . .
C42 C -0.1249(3) 0.15098(16) 0.62803(14) 0.0237(6) Uani 1 1 d . . .
H421 H -0.1641 0.1600 0.6707 0.028 Uiso 1 1 calc R . .
C43 C -0.0308(3) 0.09916(16) 0.62438(14) 0.0224(6) Uani 1 1 d . . .
H431 H -0.0071 0.0706 0.6639 0.027 Uiso 1 1 calc R . .
C44 C 0.0286(3) 0.08955(15) 0.56174(14) 0.0183(5) Uani 1 1 d . . .
H441 H 0.0955 0.0553 0.5581 0.022 Uiso 1 1 calc R . .
C45 C -0.0111(2) 0.13055(13) 0.50517(13) 0.0137(5) Uani 1 1 d . . .
C46 C 0.0520(2) 0.12905(13) 0.43723(13) 0.0134(5) Uani 1 1 d . . .
C47 C 0.0273(2) 0.13279(14) 0.27445(13) 0.0138(5) Uani 1 1 d . . .
C48 C 0.1049(2) 0.15258(14) 0.21181(13) 0.0140(5) Uani 1 1 d . . .
C49 C 0.0816(3) 0.11160(15) 0.14835(14) 0.0182(5) Uani 1 1 d . . .
H491 H 0.0164 0.0664 0.1427 0.022 Uiso 1 1 calc R . .
C50 C 0.1557(3) 0.13804(16) 0.09275(14) 0.0208(5) Uani 1 1 d . . .
H501 H 0.1400 0.1118 0.0482 0.025 Uiso 1 1 calc R . .
C51 C 0.2526(3) 0.20311(16) 0.10344(14) 0.0217(5) Uani 1 1 d . . .
H511 H 0.3063 0.2212 0.0668 0.026 Uiso 1 1 calc R . .
C52 C 0.2700(3) 0.24160(15) 0.16866(14) 0.0191(5) Uani 1 1 d . . .
H521 H 0.3354 0.2867 0.1755 0.023 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 0.0033 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
N7 Cu1 N1 168.94(9) . . ?
N7 Cu1 N8 81.04(9) . . ?
N1 Cu1 N8 105.02(9) . . ?
N7 Cu1 N2 100.03(9) . . ?
N1 Cu1 N2 80.68(9) . . ?
N8 Cu1 N2 143.65(9) . . ?
N6 Cu2 N4 170.28(9) . . ?
N6 Cu2 N5 80.60(9) . . ?
N4 Cu2 N5 99.53(9) . . ?
N6 Cu2 O1 96.63(9) . . ?
N4 Cu2 O1 87.46(9) . . ?
N5 Cu2 O1 154.02(9) . . ?
N6 Cu2 N3 92.31(8) . . ?
N4 Cu2 N3 78.67(9) . . ?
N5 Cu2 N3 113.39(8) . . ?
O1 Cu2 N3 92.47(9) . . ?
N17 Cu3 N11 165.33(9) . . ?
N17 Cu3 N18 81.03(9) . . ?
N11 Cu3 N18 105.27(9) . . ?
N17 Cu3 N12 100.02(8) . . ?
N11 Cu3 N12 80.67(8) . . ?
N18 Cu3 N12 152.22(8) . . ?
N16 Cu4 N14 171.56(9) . . ?
N16 Cu4 N15 80.80(8) . . ?
N14 Cu4 N15 98.14(8) . . ?
N16 Cu4 O2 92.00(8) . . ?
N14 Cu4 O2 92.93(8) . . ?
N15 Cu4 O2 150.19(9) . . ?
N16 Cu4 N13 93.81(8) . . ?
N14 Cu4 N13 79.13(8) . . ?
N15 Cu4 N13 116.67(8) . . ?
O2 Cu4 N13 92.52(8) . . ?
C1 N1 C5 118.9(2) . . ?
C1 N1 Cu1 125.80(19) . . ?
C5 N1 Cu1 115.20(17) . . ?
N3 N2 C6 120.7(2) . . ?
N3 N2 Cu1 123.29(16) . . ?
C6 N2 Cu1 113.84(17) . . ?
N2 N3 C9 120.4(2) . . ?
N2 N3 Cu2 128.35(16) . . ?
C9 N3 Cu2 110.64(17) . . ?
C14 N4 C10 119.4(2) . . ?
C14 N4 Cu2 122.37(19) . . ?
C10 N4 Cu2 117.43(18) . . ?
C15 N5 C19 119.0(2) . . ?
C15 N5 Cu2 127.00(18) . . ?
C19 N5 Cu2 113.20(17) . . ?
C20 N6 N7 119.0(2) . . ?
C20 N6 Cu2 118.52(17) . . ?
N7 N6 Cu2 120.35(15) . . ?
C21 N7 N6 117.2(2) . . ?
C21 N7 Cu1 117.50(17) . . ?
N6 N7 Cu1 123.06(15) . . ?
C26 N8 C22 118.2(2) . . ?
C26 N8 Cu1 125.75(18) . . ?
C22 N8 Cu1 111.91(16) . . ?
C20 N9 H1N 120(2) . . ?
C20 N9 H2N 120(2) . . ?
H1N N9 H2N 119(3) . . ?
C21 N10 H3N 120(2) . . ?
C21 N10 H4N 123(3) . . ?
H3N N10 H4N 117(3) . . ?
C27 N11 C31 118.3(2) . . ?
C27 N11 Cu3 127.16(18) . . ?
C31 N11 Cu3 114.52(16) . . ?
N13 N12 C32 120.8(2) . . ?
N13 N12 Cu3 125.52(16) . . ?
C32 N12 Cu3 111.88(16) . . ?
N12 N13 C35 120.2(2) . . ?
N12 N13 Cu4 127.96(15) . . ?
C35 N13 Cu4 111.63(16) . . ?
C40 N14 C36 119.5(2) . . ?
C40 N14 Cu4 123.26(17) . . ?
C36 N14 Cu4 117.27(16) . . ?
C41 N15 C45 118.2(2) . . ?
C41 N15 Cu4 128.35(18) . . ?
C45 N15 Cu4 113.36(16) . . ?
C46 N16 N17 117.58(19) . . ?
C46 N16 Cu4 118.06(17) . . ?
N17 N16 Cu4 122.88(15) . . ?
C47 N17 N16 118.1(2) . . ?
C47 N17 Cu3 118.11(17) . . ?
N16 N17 Cu3 123.08(15) . . ?
C52 N18 C48 118.3(2) . . ?
C52 N18 Cu3 128.15(18) . . ?
C48 N18 Cu3 112.33(16) . . ?
C46 N19 H5N 122(2) . . ?
C46 N19 H6N 119(2) . . ?
H5N N19 H6N 119(3) . . ?
C47 N20 H7N 122(2) . . ?
C47 N20 H8N 122(2) . . ?
H7N N20 H8N 116(3) . . ?
O6 N21 O4 121.0(3) . . ?
O6 N21 O5 122.0(3) . . ?
O4 N21 O5 117.0(3) . . ?
O7 N22 O8 119.4(2) . . ?
O7 N22 O9 119.3(2) . . ?
O8 N22 O9 121.2(2) . . ?
O12 N23 O11 121.3(2) . . ?
O12 N23 O10 121.0(3) . . ?
O11 N23 O10 117.7(3) . . ?
O16 N24 O17 120.0(2) . . ?
O16 N24 O18 120.1(2) . . ?
O17 N24 O18 119.8(2) . . ?
O14 N25 O13 119.7(3) . . ?
O14 N25 O15 122.7(3) . . ?
O13 N25 O15 117.5(3) . . ?
O19 N26 O20 122.0(2) . . ?
O19 N26 O21 118.5(2) . . ?
O20 N26 O21 119.5(2) . . ?
O24 N27 O22 120.7(2) . . ?
O24 N27 O23 120.4(2) . . ?
O22 N27 O23 118.9(2) . . ?
O25 N28 O26 120.7(2) . . ?
O25 N28 O27 119.0(2) . . ?
O26 N28 O27 120.2(2) . . ?
Cu2 O1 H12W 119(3) . . ?
Cu2 O1 H11W 126(3) . . ?
H12W O1 H11W 113(4) . . ?
Cu4 O2 H22W 117(4) . . ?
Cu4 O2 H21W 117(3) . . ?
H22W O2 H21W 108(4) . . ?
H32W O3 H31W 104(4) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H11 118.7 . . ?
C2 C1 H11 118.7 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H21 120.8 . . ?
C1 C2 H21 120.8 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H31 120.2 . . ?
C4 C3 H31 120.2 . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H41 120.7 . . ?
C3 C4 H41 120.7 . . ?
N1 C5 C4 121.9(2) . . ?
N1 C5 C6 114.8(2) . . ?
C4 C5 C6 123.3(2) . . ?
N2 C6 C7 121.3(2) . . ?
N2 C6 C5 114.4(2) . . ?
C7 C6 C5 124.3(2) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 H71 120.9 . . ?
C6 C7 H71 120.9 . . ?
C7 C8 C9 118.1(3) . . ?
C7 C8 H81 121.0 . . ?
C9 C8 H81 121.0 . . ?
N3 C9 C8 121.3(2) . . ?
N3 C9 C10 115.2(2) . . ?
C8 C9 C10 123.5(2) . . ?
N4 C10 C11 121.1(3) . . ?
N4 C10 C9 116.7(2) . . ?
C11 C10 C9 122.1(2) . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H111 120.5 . . ?
C12 C11 H111 120.5 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H121 120.2 . . ?
C11 C12 H121 120.2 . . ?
C12 C13 C14 118.7(3) . . ?
C12 C13 H131 120.6 . . ?
C14 C13 H131 120.6 . . ?
N4 C14 C13 122.2(3) . . ?
N4 C14 H141 118.9 . . ?
C13 C14 H141 118.9 . . ?
N5 C15 C16 122.1(3) . . ?
N5 C15 H151 119.0 . . ?
C16 C15 H151 119.0 . . ?
C17 C16 C15 119.0(3) . . ?
C17 C16 H161 120.5 . . ?
C15 C16 H161 120.5 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H171 120.3 . . ?
C18 C17 H171 120.3 . . ?
C19 C18 C17 118.3(3) . . ?
C19 C18 H181 120.9 . . ?
C17 C18 H181 120.9 . . ?
N5 C19 C18 122.2(2) . . ?
N5 C19 C20 113.8(2) . . ?
C18 C19 C20 123.9(2) . . ?
N6 C20 N9 126.1(3) . . ?
N6 C20 C19 112.7(2) . . ?
N9 C20 C19 121.2(2) . . ?
N7 C21 N10 124.9(2) . . ?
N7 C21 C22 113.6(2) . . ?
N10 C21 C22 121.4(2) . . ?
N8 C22 C23 122.4(2) . . ?
N8 C22 C21 114.0(2) . . ?
C23 C22 C21 123.1(2) . . ?
C22 C23 C24 118.9(2) . . ?
C22 C23 H231 120.6 . . ?
C24 C23 H231 120.6 . . ?
C25 C24 C23 118.6(2) . . ?
C25 C24 H241 120.7 . . ?
C23 C24 H241 120.7 . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 H251 120.3 . . ?
C26 C25 H251 120.3 . . ?
N8 C26 C25 122.5(2) . . ?
N8 C26 H261 118.8 . . ?
C25 C26 H261 118.8 . . ?
N11 C27 C28 122.4(2) . . ?
N11 C27 H271 118.8 . . ?
C28 C27 H271 118.8 . . ?
C27 C28 C29 119.2(2) . . ?
C27 C28 H281 120.4 . . ?
C29 C28 H281 120.4 . . ?
C28 C29 C30 118.9(2) . . ?
C28 C29 H291 120.6 . . ?
C30 C29 H291 120.6 . . ?
C31 C30 C29 118.9(2) . . ?
C31 C30 H301 120.6 . . ?
C29 C30 H301 120.6 . . ?
N11 C31 C30 122.3(2) . . ?
N11 C31 C32 115.2(2) . . ?
C30 C31 C32 122.4(2) . . ?
N12 C32 C33 121.1(2) . . ?
N12 C32 C31 114.5(2) . . ?
C33 C32 C31 124.3(2) . . ?
C34 C33 C32 118.0(2) . . ?
C34 C33 H331 121.0 . . ?
C32 C33 H331 121.0 . . ?
C33 C34 C35 118.1(2) . . ?
C33 C34 H341 120.9 . . ?
C35 C34 H341 120.9 . . ?
N13 C35 C34 121.6(2) . . ?
N13 C35 C36 115.3(2) . . ?
C34 C35 C36 123.1(2) . . ?
N14 C36 C37 121.1(2) . . ?
N14 C36 C35 116.4(2) . . ?
C37 C36 C35 122.5(2) . . ?
C36 C37 C38 118.9(2) . . ?
C36 C37 H371 120.6 . . ?
C38 C37 H371 120.6 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H381 120.0 . . ?
C37 C38 H381 120.0 . . ?
C38 C39 C40 118.3(2) . . ?
C38 C39 H391 120.9 . . ?
C40 C39 H391 120.9 . . ?
N14 C40 C39 122.2(2) . . ?
N14 C40 H401 118.9 . . ?
C39 C40 H401 118.9 . . ?
N15 C41 C42 122.1(2) . . ?
N15 C41 H411 118.9 . . ?
C42 C41 H411 118.9 . . ?
C43 C42 C41 119.3(2) . . ?
C43 C42 H421 120.3 . . ?
C41 C42 H421 120.3 . . ?
C42 C43 C44 118.8(2) . . ?
C42 C43 H431 120.6 . . ?
C44 C43 H431 120.6 . . ?
C45 C44 C43 118.9(2) . . ?
C45 C44 H441 120.6 . . ?
C43 C44 H441 120.6 . . ?
N15 C45 C44 122.6(2) . . ?
N15 C45 C46 113.6(2) . . ?
C44 C45 C46 123.7(2) . . ?
N16 C46 N19 125.7(2) . . ?
N16 C46 C45 113.7(2) . . ?
N19 C46 C45 120.6(2) . . ?
N17 C47 N20 124.9(2) . . ?
N17 C47 C48 113.4(2) . . ?
N20 C47 C48 121.7(2) . . ?
N18 C48 C49 122.4(2) . . ?
N18 C48 C47 113.5(2) . . ?
C49 C48 C47 124.1(2) . . ?
C48 C49 C50 118.6(2) . . ?
C48 C49 H491 120.7 . . ?
C50 C49 H491 120.7 . . ?
C51 C50 C49 119.1(2) . . ?
C51 C50 H501 120.5 . . ?
C49 C50 H501 120.5 . . ?
C50 C51 C52 119.1(2) . . ?
C50 C51 H511 120.5 . . ?
C52 C51 H511 120.5 . . ?
N18 C52 C51 122.5(2) . . ?
N18 C52 H521 118.7 . . ?
C51 C52 H521 118.7 . . ?
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 N7 1.935(2) . ?
Cu1 N1 1.990(2) . ?
Cu1 N8 2.027(2) . ?
Cu1 N2 2.048(2) . ?
Cu2 N6 1.940(2) . ?
Cu2 N4 1.988(2) . ?
Cu2 N5 2.018(2) . ?
Cu2 O1 2.032(2) . ?
Cu2 N3 2.228(2) . ?
Cu3 N17 1.923(2) . ?
Cu3 N11 1.978(2) . ?
Cu3 N18 2.024(2) . ?
Cu3 N12 2.064(2) . ?
Cu4 N16 1.935(2) . ?
Cu4 N14 1.980(2) . ?
Cu4 N15 2.022(2) . ?
Cu4 O2 2.055(2) . ?
Cu4 N13 2.194(2) . ?
N1 C1 1.341(3) . ?
N1 C5 1.357(3) . ?
N2 N3 1.335(3) . ?
N2 C6 1.340(3) . ?
N3 C9 1.336(3) . ?
N4 C14 1.343(3) . ?
N4 C10 1.355(3) . ?
N5 C15 1.335(3) . ?
N5 C19 1.356(3) . ?
N6 C20 1.311(3) . ?
N6 N7 1.405(3) . ?
N7 C21 1.317(3) . ?
N8 C26 1.338(3) . ?
N8 C22 1.358(3) . ?
N9 C20 1.322(3) . ?
N9 H1N 0.80(3) . ?
N9 H2N 0.88(4) . ?
N10 C21 1.322(3) . ?
N10 H3N 0.87(4) . ?
N10 H4N 0.82(4) . ?
N11 C27 1.342(3) . ?
N11 C31 1.360(3) . ?
N12 N13 1.334(3) . ?
N12 C32 1.341(3) . ?
N13 C35 1.338(3) . ?
N14 C40 1.341(3) . ?
N14 C36 1.360(3) . ?
N15 C41 1.339(3) . ?
N15 C45 1.358(3) . ?
N16 C46 1.317(3) . ?
N16 N17 1.409(3) . ?
N17 C47 1.310(3) . ?
N18 C52 1.337(3) . ?
N18 C48 1.366(3) . ?
N19 C46 1.321(3) . ?
N19 H5N 0.81(3) . ?
N19 H6N 0.89(4) . ?
N20 C47 1.321(3) . ?
N20 H7N 0.87(4) . ?
N20 H8N 0.87(4) . ?
N21 O6 1.230(4) . ?
N21 O4 1.242(4) . ?
N21 O5 1.254(3) . ?
N22 O7 1.244(3) . ?
N22 O8 1.245(3) . ?
N22 O9 1.255(3) . ?
N23 O12 1.239(3) . ?
N23 O11 1.243(3) . ?
N23 O10 1.256(3) . ?
N24 O16 1.251(3) . ?
N24 O17 1.257(3) . ?
N24 O18 1.258(3) . ?
N25 O14 1.205(4) . ?
N25 O13 1.260(4) . ?
N25 O15 1.271(3) . ?
N26 O19 1.237(3) . ?
N26 O20 1.253(3) . ?
N26 O21 1.283(3) . ?
N27 O24 1.253(3) . ?
N27 O22 1.256(3) . ?
N27 O23 1.260(3) . ?
N28 O25 1.244(3) . ?
N28 O26 1.255(3) . ?
N28 O27 1.266(3) . ?
O1 H12W 0.85(4) . ?
O1 H11W 0.74(4) . ?
O2 H22W 0.73(5) . ?
O2 H21W 0.89(4) . ?
O3 H32W 0.83(4) . ?
O3 H31W 0.79(5) . ?
C1 C2 1.392(4) . ?
C1 H11 0.9500 . ?
C2 C3 1.388(4) . ?
C2 H21 0.9500 . ?
C3 C4 1.394(4) . ?
C3 H31 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H41 0.9500 . ?
C5 C6 1.483(4) . ?
C6 C7 1.402(4) . ?
C7 C8 1.369(4) . ?
C7 H71 0.9500 . ?
C8 C9 1.410(4) . ?
C8 H81 0.9500 . ?
C9 C10 1.489(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.395(4) . ?
C11 H111 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H121 0.9500 . ?
C13 C14 1.387(4) . ?
C13 H131 0.9500 . ?
C14 H141 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H151 0.9500 . ?
C16 C17 1.383(4) . ?
C16 H161 0.9500 . ?
C17 C18 1.396(4) . ?
C17 H171 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H181 0.9500 . ?
C19 C20 1.494(4) . ?
C21 C22 1.491(3) . ?
C22 C23 1.388(4) . ?
C23 C24 1.391(4) . ?
C23 H231 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H241 0.9500 . ?
C25 C26 1.390(4) . ?
C25 H251 0.9500 . ?
C26 H261 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H271 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H281 0.9500 . ?
C29 C30 1.391(4) . ?
C29 H291 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H301 0.9500 . ?
C31 C32 1.474(3) . ?
C32 C33 1.407(3) . ?
C33 C34 1.371(4) . ?
C33 H331 0.9500 . ?
C34 C35 1.405(3) . ?
C34 H341 0.9500 . ?
C35 C36 1.488(3) . ?
C36 C37 1.391(3) . ?
C37 C38 1.392(4) . ?
C37 H371 0.9500 . ?
C38 C39 1.382(4) . ?
C38 H381 0.9500 . ?
C39 C40 1.396(3) . ?
C39 H391 0.9500 . ?
C40 H401 0.9500 . ?
C41 C42 1.394(4) . ?
C41 H411 0.9500 . ?
C42 C43 1.381(4) . ?
C42 H421 0.9500 . ?
C43 C44 1.393(4) . ?
C43 H431 0.9500 . ?
C44 C45 1.377(3) . ?
C44 H441 0.9500 . ?
C45 C46 1.488(3) . ?
C47 C48 1.499(3) . ?
C48 C49 1.383(4) . ?
C49 C50 1.397(4) . ?
C49 H491 0.9500 . ?
C50 C51 1.386(4) . ?
C50 H501 0.9500 . ?
C51 C52 1.392(4) . ?
C51 H511 0.9500 . ?
C52 H521 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Cu1 N1 C1 79.0(5) . . . . ?
N8 Cu1 N1 C1 -43.2(2) . . . . ?
N2 Cu1 N1 C1 173.6(2) . . . . ?
N7 Cu1 N1 C5 -96.7(5) . . . . ?
N8 Cu1 N1 C5 141.14(18) . . . . ?
N2 Cu1 N1 C5 -2.09(18) . . . . ?
N7 Cu1 N2 N3 -20.2(2) . . . . ?
N1 Cu1 N2 N3 171.0(2) . . . . ?
N8 Cu1 N2 N3 68.3(3) . . . . ?
N7 Cu1 N2 C6 176.64(18) . . . . ?
N1 Cu1 N2 C6 7.83(18) . . . . ?
N8 Cu1 N2 C6 -94.9(2) . . . . ?
C6 N2 N3 C9 0.6(4) . . . . ?
Cu1 N2 N3 C9 -161.48(19) . . . . ?
C6 N2 N3 Cu2 -169.85(18) . . . . ?
Cu1 N2 N3 Cu2 28.1(3) . . . . ?
N6 Cu2 N3 N2 2.8(2) . . . . ?
N4 Cu2 N3 N2 179.2(2) . . . . ?
N5 Cu2 N3 N2 83.6(2) . . . . ?
O1 Cu2 N3 N2 -93.9(2) . . . . ?
N6 Cu2 N3 C9 -168.31(18) . . . . ?
N4 Cu2 N3 C9 8.03(18) . . . . ?
N5 Cu2 N3 C9 -87.56(19) . . . . ?
O1 Cu2 N3 C9 94.94(18) . . . . ?
N6 Cu2 N4 C14 -169.4(5) . . . . ?
N5 Cu2 N4 C14 -79.4(2) . . . . ?
O1 Cu2 N4 C14 75.4(2) . . . . ?
N3 Cu2 N4 C14 168.4(2) . . . . ?
N6 Cu2 N4 C10 20.8(7) . . . . ?
N5 Cu2 N4 C10 110.7(2) . . . . ?
O1 Cu2 N4 C10 -94.4(2) . . . . ?
N3 Cu2 N4 C10 -1.42(19) . . . . ?
N6 Cu2 N5 C15 -174.6(2) . . . . ?
N4 Cu2 N5 C15 15.2(2) . . . . ?
O1 Cu2 N5 C15 -88.8(3) . . . . ?
N3 Cu2 N5 C15 96.9(2) . . . . ?
N6 Cu2 N5 C19 -5.11(17) . . . . ?
N4 Cu2 N5 C19 -175.26(17) . . . . ?
O1 Cu2 N5 C19 80.7(3) . . . . ?
N3 Cu2 N5 C19 -93.56(18) . . . . ?
N4 Cu2 N6 C20 89.6(6) . . . . ?
N5 Cu2 N6 C20 -1.99(19) . . . . ?
O1 Cu2 N6 C20 -155.90(19) . . . . ?
N3 Cu2 N6 C20 111.34(19) . . . . ?
N4 Cu2 N6 N7 -73.8(6) . . . . ?
N5 Cu2 N6 N7 -165.34(18) . . . . ?
O1 Cu2 N6 N7 40.75(18) . . . . ?
N3 Cu2 N6 N7 -52.01(18) . . . . ?
C20 N6 N7 C21 104.7(3) . . . . ?
Cu2 N6 N7 C21 -92.0(2) . . . . ?
C20 N6 N7 Cu1 -92.8(2) . . . . ?
Cu2 N6 N7 Cu1 70.5(2) . . . . ?
N1 Cu1 N7 C21 -133.0(4) . . . . ?
N8 Cu1 N7 C21 -8.83(19) . . . . ?
N2 Cu1 N7 C21 134.31(19) . . . . ?
N1 Cu1 N7 N6 64.6(5) . . . . ?
N8 Cu1 N7 N6 -171.28(19) . . . . ?
N2 Cu1 N7 N6 -28.1(2) . . . . ?
N7 Cu1 N8 C26 169.4(2) . . . . ?
N1 Cu1 N8 C26 -20.1(2) . . . . ?
N2 Cu1 N8 C26 74.6(3) . . . . ?
N7 Cu1 N8 C22 12.87(17) . . . . ?
N1 Cu1 N8 C22 -176.59(16) . . . . ?
N2 Cu1 N8 C22 -81.9(2) . . . . ?
N17 Cu3 N11 C27 75.1(4) . . . . ?
N18 Cu3 N11 C27 -38.8(2) . . . . ?
N12 Cu3 N11 C27 169.0(2) . . . . ?
N17 Cu3 N11 C31 -105.6(4) . . . . ?
N18 Cu3 N11 C31 140.54(17) . . . . ?
N12 Cu3 N11 C31 -11.66(18) . . . . ?
N17 Cu3 N12 N13 -13.6(2) . . . . ?
N11 Cu3 N12 N13 -178.7(2) . . . . ?
N18 Cu3 N12 N13 76.2(3) . . . . ?
N17 Cu3 N12 C32 -178.51(17) . . . . ?
N11 Cu3 N12 C32 16.35(17) . . . . ?
N18 Cu3 N12 C32 -88.7(2) . . . . ?
C32 N12 N13 C35 -0.4(3) . . . . ?
Cu3 N12 N13 C35 -164.02(18) . . . . ?
C32 N12 N13 Cu4 -174.64(18) . . . . ?
Cu3 N12 N13 Cu4 21.7(3) . . . . ?
N16 Cu4 N13 N12 3.7(2) . . . . ?
N14 Cu4 N13 N12 179.0(2) . . . . ?
N15 Cu4 N13 N12 85.3(2) . . . . ?
O2 Cu4 N13 N12 -88.5(2) . . . . ?
N16 Cu4 N13 C35 -170.98(17) . . . . ?
N14 Cu4 N13 C35 4.34(17) . . . . ?
N15 Cu4 N13 C35 -89.38(18) . . . . ?
O2 Cu4 N13 C35 96.84(17) . . . . ?
N16 Cu4 N14 C40 -151.2(5) . . . . ?
N15 Cu4 N14 C40 -69.1(2) . . . . ?
O2 Cu4 N14 C40 83.2(2) . . . . ?
N13 Cu4 N14 C40 175.2(2) . . . . ?
N16 Cu4 N14 C36 28.7(7) . . . . ?
N15 Cu4 N14 C36 110.88(19) . . . . ?
O2 Cu4 N14 C36 -96.87(19) . . . . ?
N13 Cu4 N14 C36 -4.86(18) . . . . ?
N16 Cu4 N15 C41 177.7(2) . . . . ?
N14 Cu4 N15 C41 6.2(2) . . . . ?
O2 Cu4 N15 C41 -104.5(2) . . . . ?
N13 Cu4 N15 C41 88.1(2) . . . . ?
N16 Cu4 N15 C45 -5.05(16) . . . . ?
N14 Cu4 N15 C45 -176.58(17) . . . . ?
O2 Cu4 N15 C45 72.7(2) . . . . ?
N13 Cu4 N15 C45 -94.70(17) . . . . ?
N14 Cu4 N16 C46 84.6(6) . . . . ?
N15 Cu4 N16 C46 1.14(18) . . . . ?
O2 Cu4 N16 C46 -149.77(19) . . . . ?
N13 Cu4 N16 C46 117.56(18) . . . . ?
N14 Cu4 N16 N17 -81.2(6) . . . . ?
N15 Cu4 N16 N17 -164.67(19) . . . . ?
O2 Cu4 N16 N17 44.42(18) . . . . ?
N13 Cu4 N16 N17 -48.24(18) . . . . ?
C46 N16 N17 C47 90.6(3) . . . . ?
Cu4 N16 N17 C47 -103.5(2) . . . . ?
C46 N16 N17 Cu3 -99.1(2) . . . . ?
Cu4 N16 N17 Cu3 66.8(2) . . . . ?
N11 Cu3 N17 C47 -127.8(3) . . . . ?
N18 Cu3 N17 C47 -11.03(18) . . . . ?
N12 Cu3 N17 C47 140.82(18) . . . . ?
N11 Cu3 N17 N16 61.9(4) . . . . ?
N18 Cu3 N17 N16 178.62(18) . . . . ?
N12 Cu3 N17 N16 -29.54(18) . . . . ?
N17 Cu3 N18 C52 178.1(2) . . . . ?
N11 Cu3 N18 C52 -15.5(2) . . . . ?
N12 Cu3 N18 C52 83.6(3) . . . . ?
N17 Cu3 N18 C48 10.97(16) . . . . ?
N11 Cu3 N18 C48 177.41(16) . . . . ?
N12 Cu3 N18 C48 -83.5(2) . . . . ?
C5 N1 C1 C2 -1.5(4) . . . . ?
Cu1 N1 C1 C2 -177.1(2) . . . . ?
N1 C1 C2 C3 1.9(4) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C1 N1 C5 C4 0.1(4) . . . . ?
Cu1 N1 C5 C4 176.1(2) . . . . ?
C1 N1 C5 C6 -179.4(2) . . . . ?
Cu1 N1 C5 C6 -3.4(3) . . . . ?
C3 C4 C5 N1 0.9(4) . . . . ?
C3 C4 C5 C6 -179.6(3) . . . . ?
N3 N2 C6 C7 2.0(4) . . . . ?
Cu1 N2 C6 C7 165.6(2) . . . . ?
N3 N2 C6 C5 -175.3(2) . . . . ?
Cu1 N2 C6 C5 -11.7(3) . . . . ?
N1 C5 C6 N2 10.2(3) . . . . ?
C4 C5 C6 N2 -169.4(2) . . . . ?
N1 C5 C6 C7 -167.1(2) . . . . ?
C4 C5 C6 C7 13.4(4) . . . . ?
N2 C6 C7 C8 -2.5(4) . . . . ?
C5 C6 C7 C8 174.5(3) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
N2 N3 C9 C8 -2.5(4) . . . . ?
Cu2 N3 C9 C8 169.5(2) . . . . ?
N2 N3 C9 C10 175.4(2) . . . . ?
Cu2 N3 C9 C10 -12.7(3) . . . . ?
C7 C8 C9 N3 1.9(4) . . . . ?
C7 C8 C9 C10 -175.8(3) . . . . ?
C14 N4 C10 C11 1.2(4) . . . . ?
Cu2 N4 C10 C11 171.3(2) . . . . ?
C14 N4 C10 C9 -175.1(2) . . . . ?
Cu2 N4 C10 C9 -5.0(3) . . . . ?
N3 C9 C10 N4 12.4(4) . . . . ?
C8 C9 C10 N4 -169.8(3) . . . . ?
N3 C9 C10 C11 -163.8(3) . . . . ?
C8 C9 C10 C11 14.0(4) . . . . ?
N4 C10 C11 C12 -0.5(4) . . . . ?
C9 C10 C11 C12 175.6(3) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C10 N4 C14 C13 -1.4(4) . . . . ?
Cu2 N4 C14 C13 -171.0(2) . . . . ?
C12 C13 C14 N4 0.9(4) . . . . ?
C19 N5 C15 C16 -1.9(4) . . . . ?
Cu2 N5 C15 C16 167.03(19) . . . . ?
N5 C15 C16 C17 0.0(4) . . . . ?
C15 C16 C17 C18 1.9(4) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C15 N5 C19 C18 2.0(4) . . . . ?
Cu2 N5 C19 C18 -168.5(2) . . . . ?
C15 N5 C19 C20 -179.1(2) . . . . ?
Cu2 N5 C19 C20 10.5(3) . . . . ?
C17 C18 C19 N5 0.0(4) . . . . ?
C17 C18 C19 C20 -178.9(2) . . . . ?
N7 N6 C20 N9 -8.3(4) . . . . ?
Cu2 N6 C20 N9 -171.9(2) . . . . ?
N7 N6 C20 C19 171.6(2) . . . . ?
Cu2 N6 C20 C19 8.0(3) . . . . ?
N5 C19 C20 N6 -12.1(3) . . . . ?
C18 C19 C20 N6 166.8(2) . . . . ?
N5 C19 C20 N9 167.8(2) . . . . ?
C18 C19 C20 N9 -13.3(4) . . . . ?
N6 N7 C21 N10 -9.8(4) . . . . ?
Cu1 N7 C21 N10 -173.3(2) . . . . ?
N6 N7 C21 C22 166.7(2) . . . . ?
Cu1 N7 C21 C22 3.3(3) . . . . ?
C26 N8 C22 C23 -1.4(4) . . . . ?
Cu1 N8 C22 C23 157.0(2) . . . . ?
C26 N8 C22 C21 -173.1(2) . . . . ?
Cu1 N8 C22 C21 -14.7(3) . . . . ?
N7 C21 C22 N8 8.0(3) . . . . ?
N10 C21 C22 N8 -175.2(2) . . . . ?
N7 C21 C22 C23 -163.6(2) . . . . ?
N10 C21 C22 C23 13.2(4) . . . . ?
N8 C22 C23 C24 -1.0(4) . . . . ?
C21 C22 C23 C24 169.9(2) . . . . ?
C22 C23 C24 C25 3.0(4) . . . . ?
C23 C24 C25 C26 -2.6(4) . . . . ?
C22 N8 C26 C25 1.9(4) . . . . ?
Cu1 N8 C26 C25 -153.3(2) . . . . ?
C24 C25 C26 N8 0.2(4) . . . . ?
C31 N11 C27 C28 -1.1(4) . . . . ?
Cu3 N11 C27 C28 178.3(2) . . . . ?
N11 C27 C28 C29 -0.5(4) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C27 N11 C31 C30 2.1(4) . . . . ?
Cu3 N11 C31 C30 -177.3(2) . . . . ?
C27 N11 C31 C32 -175.0(2) . . . . ?
Cu3 N11 C31 C32 5.6(3) . . . . ?
C29 C30 C31 N11 -1.6(4) . . . . ?
C29 C30 C31 C32 175.3(2) . . . . ?
N13 N12 C32 C33 -2.4(4) . . . . ?
Cu3 N12 C32 C33 163.35(19) . . . . ?
N13 N12 C32 C31 176.4(2) . . . . ?
Cu3 N12 C32 C31 -17.8(3) . . . . ?
N11 C31 C32 N12 8.7(3) . . . . ?
C30 C31 C32 N12 -168.4(2) . . . . ?
N11 C31 C32 C33 -172.5(2) . . . . ?
C30 C31 C32 C33 10.3(4) . . . . ?
N12 C32 C33 C34 2.5(4) . . . . ?
C31 C32 C33 C34 -176.2(2) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
N12 N13 C35 C34 2.9(4) . . . . ?
Cu4 N13 C35 C34 178.1(2) . . . . ?
N12 N13 C35 C36 -178.3(2) . . . . ?
Cu4 N13 C35 C36 -3.2(3) . . . . ?
C33 C34 C35 N13 -2.7(4) . . . . ?
C33 C34 C35 C36 178.6(2) . . . . ?
C40 N14 C36 C37 2.2(4) . . . . ?
Cu4 N14 C36 C37 -177.73(19) . . . . ?
C40 N14 C36 C35 -175.3(2) . . . . ?
Cu4 N14 C36 C35 4.7(3) . . . . ?
N13 C35 C36 N14 -0.7(3) . . . . ?
C34 C35 C36 N14 178.1(2) . . . . ?
N13 C35 C36 C37 -178.2(2) . . . . ?
C34 C35 C36 C37 0.6(4) . . . . ?
N14 C36 C37 C38 -1.5(4) . . . . ?
C35 C36 C37 C38 175.9(2) . . . . ?
C36 C37 C38 C39 -0.6(4) . . . . ?
C37 C38 C39 C40 1.9(4) . . . . ?
C36 N14 C40 C39 -0.8(4) . . . . ?
Cu4 N14 C40 C39 179.1(2) . . . . ?
C38 C39 C40 N14 -1.2(4) . . . . ?
C45 N15 C41 C42 -0.9(4) . . . . ?
Cu4 N15 C41 C42 176.2(2) . . . . ?
N15 C41 C42 C43 -1.2(4) . . . . ?
C41 C42 C43 C44 2.5(4) . . . . ?
C42 C43 C44 C45 -1.6(4) . . . . ?
C41 N15 C45 C44 1.7(4) . . . . ?
Cu4 N15 C45 C44 -175.77(19) . . . . ?
C41 N15 C45 C46 -174.8(2) . . . . ?
Cu4 N15 C45 C46 7.7(2) . . . . ?
C43 C44 C45 N15 -0.5(4) . . . . ?
C43 C44 C45 C46 175.7(2) . . . . ?
N17 N16 C46 N19 -9.2(4) . . . . ?
Cu4 N16 C46 N19 -175.7(2) . . . . ?
N17 N16 C46 C45 169.23(19) . . . . ?
Cu4 N16 C46 C45 2.7(3) . . . . ?
N15 C45 C46 N16 -6.9(3) . . . . ?
C44 C45 C46 N16 176.6(2) . . . . ?
N15 C45 C46 N19 171.6(2) . . . . ?
C44 C45 C46 N19 -4.9(4) . . . . ?
N16 N17 C47 N20 0.1(4) . . . . ?
Cu3 N17 C47 N20 -170.76(19) . . . . ?
N16 N17 C47 C48 179.52(19) . . . . ?
Cu3 N17 C47 C48 8.7(3) . . . . ?
C52 N18 C48 C49 -0.6(4) . . . . ?
Cu3 N18 C48 C49 167.95(19) . . . . ?
C52 N18 C48 C47 -178.0(2) . . . . ?
Cu3 N18 C48 C47 -9.5(2) . . . . ?
N17 C47 C48 N18 1.1(3) . . . . ?
N20 C47 C48 N18 -179.4(2) . . . . ?
N17 C47 C48 C49 -176.3(2) . . . . ?
N20 C47 C48 C49 3.2(4) . . . . ?
N18 C48 C49 C50 -0.4(4) . . . . ?
C47 C48 C49 C50 176.8(2) . . . . ?
C48 C49 C50 C51 1.7(4) . . . . ?
C49 C50 C51 C52 -2.0(4) . . . . ?
C48 N18 C52 C51 0.2(4) . . . . ?
Cu3 N18 C52 C51 -166.2(2) . . . . ?
C50 C51 C52 N18 1.1(4) . . . . ?
