#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:04:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179824 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/20/7012043.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_7012043
loop_
_publ_author_name
'Bishop, Michael M.'
'Lindoy, Leonard F.'
'Miller, Daniel J.'
'Turner, Peter'
_publ_section_title
;
 A comparative investigation of supramolecular structures involving
 copper(ii) complexes of imidazolinylalkanimidamides
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4128
_journal_paper_doi               10.1039/b207031f
_journal_year                    2002
_chemical_formula_sum            'C36 H34 Cu N8 O2'
_chemical_formula_weight         674.25
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.662(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.184(3)
_cell_length_b                   27.498(7)
_cell_length_c                   19.121(5)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.592
_cell_measurement_theta_min      2.705
_cell_volume                     6568(3)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
teXsan for Windows (MSC, 1997) 
xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
ORTEPII  (Johnson,C.K., 1976). 
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57558
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         393
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Gaussian (Coppens et al., 1965) 
XPREP  (Bruker, 1995)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.149
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         15233
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0375
_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)+(0.03P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                10799
_reflns_number_total             15233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207031f.txt
_cod_data_source_block           lfl45
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6567(3)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_database_code               7012043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.322530(18) 0.269440(9) 0.141115(12) 0.02354(7) Uani 1 1 d . . .
O1 O 0.07497(11) 0.26908(6) 0.15836(8) 0.0355(4) Uani 1 1 d . . .
O2 O 0.56655(10) 0.31871(5) 0.15958(7) 0.0285(3) Uani 1 1 d . . .
N1 N 0.17277(12) 0.28067(6) 0.07815(8) 0.0233(4) Uani 1 1 d . . .
N2 N 0.03568(13) 0.28466(6) -0.02876(9) 0.0237(4) Uani 1 1 d . . .
N3 N 0.20371(12) 0.29439(6) -0.03901(8) 0.0235(4) Uani 1 1 d . . .
H3N H 0.0079(16) 0.2847(7) -0.0744(11) 0.029(6) Uiso 1 1 d . . .
N4 N 0.36559(14) 0.29424(7) 0.06072(9) 0.0293(4) Uani 1 1 d . . .
H4N H 0.4276(17) 0.3001(8) 0.0712(12) 0.041(7) Uiso 1 1 d . . .
N5 N 0.46905(12) 0.26947(6) 0.21345(8) 0.0213(3) Uani 1 1 d . . .
N6 N 0.60230(13) 0.24887(7) 0.31667(9) 0.0256(4) Uani 1 1 d . . .
H6N H 0.6318(15) 0.2336(7) 0.3550(11) 0.025(6) Uiso 1 1 d . . .
N7 N 0.43833(12) 0.21695(6) 0.30803(8) 0.0249(4) Uani 1 1 d . . .
N8 N 0.28225(14) 0.22436(7) 0.20515(10) 0.0308(4) Uani 1 1 d D . .
H8N H 0.2201(12) 0.2173(7) 0.1938(11) 0.033(6) Uiso 1 1 d D . .
C1 C 0.08053(15) 0.27488(7) 0.09645(11) 0.0260(5) Uani 1 1 d . . .
C2 C -0.01811(15) 0.27522(7) 0.02578(10) 0.0228(4) Uani 1 1 d . . .
C3 C 0.14258(15) 0.28677(7) 0.00304(10) 0.0217(4) Uani 1 1 d . . .
C4 C 0.31167(15) 0.30087(7) -0.00793(10) 0.0252(4) Uani 1 1 d . . .
C5 C 0.36532(16) 0.31751(9) -0.06273(11) 0.0385(6) Uani 1 1 d . . .
H5A H 0.3390 0.2968 -0.1072 0.046 Uiso 1 1 calc R . .
H5B H 0.3414 0.3512 -0.0778 0.046 Uiso 1 1 calc R . .
C6 C 0.48512(18) 0.31688(12) -0.03805(14) 0.0676(9) Uani 1 1 d . . .
H6A H 0.5131 0.3382 0.0049 0.101 Uiso 1 1 calc R . .
H6B H 0.5100 0.3283 -0.0783 0.101 Uiso 1 1 calc R . .
H6C H 0.5107 0.2836 -0.0246 0.101 Uiso 1 1 calc R . .
C7 C -0.09311(14) 0.31583(7) 0.03129(10) 0.0215(4) Uani 1 1 d . . .
C8 C -0.09310(17) 0.35983(7) -0.00313(11) 0.0312(5) Uani 1 1 d . . .
H8 H -0.0439 0.3653 -0.0293 0.037 Uiso 1 1 calc R . .
C9 C -0.1643(2) 0.39608(8) 0.00014(13) 0.0434(6) Uani 1 1 d . . .
H9 H -0.1642 0.4261 -0.0244 0.052 Uiso 1 1 calc R . .
C10 C -0.23510(19) 0.38898(8) 0.03855(12) 0.0427(6) Uani 1 1 d . . .
H10 H -0.2854 0.4136 0.0392 0.051 Uiso 1 1 calc R . .
C11 C -0.23279(16) 0.34575(8) 0.07638(11) 0.0337(5) Uani 1 1 d . . .
H11 H -0.2802 0.3410 0.1042 0.040 Uiso 1 1 calc R . .
C12 C -0.16126(15) 0.30963(7) 0.07352(10) 0.0260(5) Uani 1 1 d . . .
H12 H -0.1584 0.2804 0.1005 0.031 Uiso 1 1 calc R . .
C13 C -0.06929(17) 0.22455(7) 0.01371(11) 0.0279(5) Uani 1 1 d . . .
C14 C -0.17778(18) 0.21740(8) -0.01652(13) 0.0403(6) Uani 1 1 d . . .
H14 H -0.2247 0.2444 -0.0315 0.048 Uiso 1 1 calc R . .
C15 C -0.2192(2) 0.16940(10) -0.02519(14) 0.0531(7) Uani 1 1 d . . .
H15 H -0.2940 0.1640 -0.0460 0.064 Uiso 1 1 calc R . .
C16 C -0.1501(2) 0.13072(9) -0.00329(14) 0.0520(7) Uani 1 1 d . . .
H16 H -0.1780 0.0986 -0.0076 0.062 Uiso 1 1 calc R . .
C17 C -0.0426(2) 0.13772(9) 0.02440(14) 0.0530(7) Uani 1 1 d . . .
H17 H 0.0042 0.1106 0.0378 0.064 Uiso 1 1 calc R . .
C18 C -0.0019(2) 0.18404(8) 0.03297(13) 0.0421(6) Uani 1 1 d . . .
H18 H 0.0733 0.1887 0.0523 0.051 Uiso 1 1 calc R . .
C19 C 0.55944(15) 0.29311(7) 0.20983(10) 0.0223(4) Uani 1 1 d . . .
C20 C 0.65476(14) 0.28188(7) 0.28010(10) 0.0226(4) Uani 1 1 d . . .
C21 C 0.49822(15) 0.24402(7) 0.27895(10) 0.0219(4) Uani 1 1 d . . .
C22 C 0.33313(15) 0.20855(7) 0.27057(11) 0.0263(5) Uani 1 1 d . . .
C23 C 0.27991(17) 0.17779(9) 0.31378(13) 0.0440(6) Uani 1 1 d . . .
H23A H 0.3252 0.1487 0.3313 0.053 Uiso 1 1 calc R . .
H23B H 0.2802 0.1965 0.3581 0.053 Uiso 1 1 calc R . .
C24 C 0.16913(18) 0.16085(10) 0.27706(14) 0.0556(7) Uani 1 1 d . . .
H24A H 0.1228 0.1889 0.2575 0.083 Uiso 1 1 calc R . .
H24B H 0.1432 0.1436 0.3128 0.083 Uiso 1 1 calc R . .
H24C H 0.1680 0.1389 0.2364 0.083 Uiso 1 1 calc R . .
C25 C 0.69195(15) 0.32858(8) 0.32426(11) 0.0276(5) Uani 1 1 d . . .
C26 C 0.72336(19) 0.36835(8) 0.29221(13) 0.0443(6) Uani 1 1 d . . .
H26 H 0.7225 0.3665 0.2424 0.053 Uiso 1 1 calc R . .
C27 C 0.7560(2) 0.41079(9) 0.33145(15) 0.0560(7) Uani 1 1 d . . .
H27 H 0.7774 0.4378 0.3084 0.067 Uiso 1 1 calc R . .
C28 C 0.7580(2) 0.41433(10) 0.40354(15) 0.0536(7) Uani 1 1 d . . .
H28 H 0.7810 0.4435 0.4307 0.064 Uiso 1 1 calc R . .
C29 C 0.7262(2) 0.37523(10) 0.43563(14) 0.0538(7) Uani 1 1 d . . .
H29 H 0.7269 0.3775 0.4854 0.065 Uiso 1 1 calc R . .
C30 C 0.69312(18) 0.33238(9) 0.39680(12) 0.0405(6) Uani 1 1 d . . .
H30 H 0.6712 0.3056 0.4199 0.049 Uiso 1 1 calc R . .
C31 C 0.74156(15) 0.25546(7) 0.25741(10) 0.0231(4) Uani 1 1 d . . .
C32 C 0.84684(16) 0.27032(8) 0.27783(11) 0.0316(5) Uani 1 1 d . . .
H32 H 0.8689 0.2981 0.3084 0.038 Uiso 1 1 calc R . .
C33 C 0.92093(17) 0.24492(9) 0.25408(13) 0.0394(6) Uani 1 1 d . . .
H33 H 0.9931 0.2557 0.2681 0.047 Uiso 1 1 calc R . .
C34 C 0.89048(18) 0.20444(8) 0.21048(13) 0.0395(6) Uani 1 1 d . . .
H34 H 0.9413 0.1871 0.1945 0.047 Uiso 1 1 calc R . .
C35 C 0.78599(19) 0.18920(8) 0.19021(14) 0.0449(6) Uani 1 1 d . . .
H35 H 0.7645 0.1612 0.1601 0.054 Uiso 1 1 calc R . .
C36 C 0.71185(17) 0.21435(8) 0.21330(13) 0.0367(5) Uani 1 1 d . . .
H36 H 0.6397 0.2034 0.1989 0.044 Uiso 1 1 calc R . .
Cu2 Cu 0.0000 0.5000 0.0000 0.02359(9) Uani 1 2 d S . .
O3 O 0.22757(12) 0.42717(6) 0.03197(8) 0.0426(4) Uani 1 1 d . . .
N9 N 0.14290(12) 0.48770(6) 0.07866(8) 0.0244(4) Uani 1 1 d . . .
N10 N 0.28232(14) 0.50723(6) 0.17869(9) 0.0262(4) Uani 1 1 d . . .
H10N H 0.3130(14) 0.5192(7) 0.2172(10) 0.015(5) Uiso 1 1 d . . .
N11 N 0.12698(12) 0.54843(6) 0.16825(8) 0.0220(4) Uani 1 1 d . . .
N12 N -0.03406(12) 0.54250(6) 0.06873(8) 0.0272(4) Uani 1 1 d . . .
H12N H -0.1010 0.5525 0.0542 0.033 Uiso 1 1 calc R . .
C37 C 0.22623(16) 0.45682(8) 0.07880(11) 0.0302(5) Uani 1 1 d . . .
C38 C 0.32250(15) 0.46521(7) 0.14954(10) 0.0262(5) Uani 1 1 d . . .
C39 C 0.17883(15) 0.51580(7) 0.14143(10) 0.0223(4) Uani 1 1 d . . .
C40 C 0.02247(15) 0.55933(7) 0.13236(10) 0.0224(4) Uani 1 1 d . . .
C41 C -0.02331(15) 0.59621(7) 0.17269(11) 0.0284(5) Uani 1 1 d . . .
H41A H -0.0045 0.6291 0.1597 0.034 Uiso 1 1 calc R . .
H41B H 0.0123 0.5918 0.2264 0.034 Uiso 1 1 calc R . .
C42 C -0.14321(17) 0.59443(9) 0.15767(13) 0.0441(6) Uani 1 1 d . . .
H42A H -0.1800 0.6012 0.1053 0.066 Uiso 1 1 calc R . .
H42B H -0.1636 0.6189 0.1880 0.066 Uiso 1 1 calc R . .
H42C H -0.1636 0.5621 0.1700 0.066 Uiso 1 1 calc R . .
C43 C 0.42316(16) 0.47740(8) 0.12983(11) 0.0297(5) Uani 1 1 d . . .
C44 C 0.43932(19) 0.52346(9) 0.10726(12) 0.0404(6) Uani 1 1 d . . .
H44 H 0.3868 0.5479 0.1033 0.048 Uiso 1 1 calc R . .
C45 C 0.5314(2) 0.53478(10) 0.09018(13) 0.0513(7) Uani 1 1 d . . .
H45 H 0.5410 0.5667 0.0742 0.062 Uiso 1 1 calc R . .
C46 C 0.6085(2) 0.49990(12) 0.09636(14) 0.0586(8) Uani 1 1 d . . .
H46 H 0.6718 0.5074 0.0850 0.070 Uiso 1 1 calc R . .
C47 C 0.5926(2) 0.45414(12) 0.11922(15) 0.0664(9) Uani 1 1 d . . .
H47 H 0.6462 0.4301 0.1246 0.080 Uiso 1 1 calc R . .
C48 C 0.50019(19) 0.44236(9) 0.13459(13) 0.0462(6) Uani 1 1 d . . .
H48 H 0.4895 0.4101 0.1485 0.055 Uiso 1 1 calc R . .
C49 C 0.33770(15) 0.42289(7) 0.20437(10) 0.0264(5) Uani 1 1 d . . .
C50 C 0.42159(17) 0.42572(8) 0.27048(11) 0.0324(5) Uani 1 1 d . . .
H50 H 0.4702 0.4522 0.2790 0.039 Uiso 1 1 calc R . .
C51 C 0.43474(18) 0.39015(8) 0.32396(12) 0.0392(6) Uani 1 1 d . . .
H51 H 0.4920 0.3925 0.3691 0.047 Uiso 1 1 calc R . .
C52 C 0.3654(2) 0.35149(9) 0.31200(13) 0.0433(6) Uani 1 1 d . . .
H52 H 0.3748 0.3270 0.3486 0.052 Uiso 1 1 calc R . .
C53 C 0.2823(2) 0.34848(8) 0.24674(13) 0.0436(6) Uani 1 1 d . . .
H53 H 0.2339 0.3219 0.2384 0.052 Uiso 1 1 calc R . .
C54 C 0.26860(17) 0.38415(8) 0.19280(12) 0.0357(5) Uani 1 1 d . . .
H54 H 0.2111 0.3817 0.1478 0.043 Uiso 1 1 calc R . .
Cu3 Cu 0.5000 0.5000 0.5000 0.01925(8) Uani 1 2 d S . .
O4 O 0.23320(10) 0.48370(5) 0.49220(7) 0.0249(3) Uani 1 1 d . . .
N13 N 0.34802(12) 0.51264(5) 0.43115(8) 0.0202(4) Uani 1 1 d . . .
N14 N 0.22232(13) 0.53986(7) 0.32794(9) 0.0274(4) Uani 1 1 d . . .
H14N H 0.1984(15) 0.5451(7) 0.2846(11) 0.020(6) Uiso 1 1 d . . .
N15 N 0.39444(12) 0.54524(6) 0.32624(8) 0.0229(4) Uani 1 1 d . . .
N16 N 0.55058(12) 0.51991(6) 0.42049(8) 0.0230(4) Uani 1 1 d . . .
H16N H 0.6196 0.5154 0.4294 0.028 Uiso 1 1 calc R . .
C55 C 0.24988(15) 0.50294(7) 0.43932(10) 0.0214(4) Uani 1 1 d . . .
C56 C 0.15810(15) 0.52013(8) 0.37027(10) 0.0261(5) Uani 1 1 d . . .
C57 C 0.32720(15) 0.53267(7) 0.36189(10) 0.0222(4) Uani 1 1 d . . .
C58 C 0.50205(15) 0.53867(7) 0.35647(10) 0.0221(4) Uani 1 1 d . . .
C59 C 0.56213(16) 0.55694(8) 0.30634(11) 0.0322(5) Uani 1 1 d . . .
H59A H 0.5295 0.5418 0.2573 0.039 Uiso 1 1 calc R . .
H59B H 0.5497 0.5924 0.3000 0.039 Uiso 1 1 calc R . .
C60 C 0.68070(18) 0.54850(10) 0.32895(14) 0.0521(7) Uani 1 1 d . . .
H60A H 0.7154 0.5643 0.3766 0.078 Uiso 1 1 calc R . .
H60B H 0.7089 0.5622 0.2916 0.078 Uiso 1 1 calc R . .
H60C H 0.6952 0.5135 0.3334 0.078 Uiso 1 1 calc R . .
C61 C 0.09228(15) 0.55910(8) 0.39266(10) 0.0290(5) Uani 1 1 d . . .
C62 C 0.10390(16) 0.60801(8) 0.37975(11) 0.0337(5) Uani 1 1 d . . .
H62 H 0.1526 0.6178 0.3551 0.040 Uiso 1 1 calc R . .
C63 C 0.04491(19) 0.64278(9) 0.40260(13) 0.0450(6) Uani 1 1 d . . .
H63 H 0.0530 0.6762 0.3930 0.054 Uiso 1 1 calc R . .
C64 C -0.0255(2) 0.62907(10) 0.43918(14) 0.0517(7) Uani 1 1 d . . .
H64 H -0.0654 0.6530 0.4551 0.062 Uiso 1 1 calc R . .
C65 C -0.03766(19) 0.58030(10) 0.45250(14) 0.0498(7) Uani 1 1 d . . .
H65 H -0.0859 0.5707 0.4777 0.060 Uiso 1 1 calc R . .
C66 C 0.02017(17) 0.54558(9) 0.42925(12) 0.0381(6) Uani 1 1 d . . .
H66 H 0.0109 0.5122 0.4382 0.046 Uiso 1 1 calc R . .
C67 C 0.09072(16) 0.47742(8) 0.32808(11) 0.0316(5) Uani 1 1 d . . .
C68 C -0.0086(2) 0.48673(10) 0.27748(14) 0.0566(8) Uani 1 1 d . . .
H68 H -0.0380 0.5185 0.2734 0.068 Uiso 1 1 calc R . .
C69 C -0.0659(2) 0.44956(12) 0.23224(15) 0.0737(10) Uani 1 1 d . . .
H69 H -0.1335 0.4563 0.1968 0.088 Uiso 1 1 calc R . .
C70 C -0.0249(2) 0.40307(12) 0.23880(15) 0.0646(9) Uani 1 1 d . . .
H70 H -0.0636 0.3776 0.2081 0.078 Uiso 1 1 calc R . .
C71 C 0.0709(2) 0.39439(11) 0.28931(18) 0.0767(10) Uani 1 1 d . . .
H71 H 0.0990 0.3623 0.2952 0.092 Uiso 1 1 calc R . .
C72 C 0.1299(2) 0.43161(10) 0.33332(16) 0.0622(8) Uani 1 1 d . . .
H72 H 0.1986 0.4247 0.3674 0.075 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N4 Cu1 N8 160.72(8) . . ?
N4 Cu1 N1 87.18(7) . . ?
N8 Cu1 N1 93.59(7) . . ?
N4 Cu1 N5 94.95(7) . . ?
N8 Cu1 N5 87.84(7) . . ?
N1 Cu1 N5 169.37(6) . . ?
C3 N1 C1 107.21(15) . . ?
C3 N1 Cu1 123.65(12) . . ?
C1 N1 Cu1 128.08(13) . . ?
C3 N2 C2 111.27(16) . . ?
C3 N2 H3N 121.3(14) . . ?
C2 N2 H3N 126.8(14) . . ?
C3 N3 C4 120.52(16) . . ?
C4 N4 Cu1 130.93(15) . . ?
C4 N4 H4N 114.6(17) . . ?
Cu1 N4 H4N 114.4(16) . . ?
C21 N5 C19 106.91(15) . . ?
C21 N5 Cu1 124.05(12) . . ?
C19 N5 Cu1 129.04(13) . . ?
C21 N6 C20 111.59(16) . . ?
C21 N6 H6N 122.6(14) . . ?
C20 N6 H6N 125.8(14) . . ?
C21 N7 C22 121.08(16) . . ?
C22 N8 Cu1 131.84(15) . . ?
C22 N8 H8N 110.5(15) . . ?
Cu1 N8 H8N 116.6(15) . . ?
O1 C1 N1 126.41(18) . . ?
O1 C1 C2 123.63(18) . . ?
N1 C1 C2 109.94(16) . . ?
N2 C2 C7 113.27(16) . . ?
N2 C2 C13 110.19(16) . . ?
C7 C2 C13 114.46(16) . . ?
N2 C2 C1 99.23(15) . . ?
C7 C2 C1 109.15(16) . . ?
C13 C2 C1 109.42(16) . . ?
N3 C3 N2 119.02(17) . . ?
N3 C3 N1 128.72(17) . . ?
N2 C3 N1 112.25(17) . . ?
N4 C4 N3 125.57(18) . . ?
N4 C4 C5 121.39(18) . . ?
N3 C4 C5 113.04(16) . . ?
C6 C5 C4 117.31(18) . . ?
C6 C5 H5A 108.0 . . ?
C4 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C4 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.79(18) . . ?
C8 C7 C2 120.90(17) . . ?
C12 C7 C2 120.28(17) . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 120.53(19) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 119.0(2) . . ?
C14 C13 C2 122.82(19) . . ?
C18 C13 C2 118.19(19) . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.1(2) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
O2 C19 N5 126.71(17) . . ?
O2 C19 C20 123.59(17) . . ?
N5 C19 C20 109.69(16) . . ?
N6 C20 C25 112.19(16) . . ?
N6 C20 C31 110.80(16) . . ?
C25 C20 C31 114.73(16) . . ?
N6 C20 C19 99.41(15) . . ?
C25 C20 C19 109.84(16) . . ?
C31 C20 C19 108.74(15) . . ?
N7 C21 N6 118.34(17) . . ?
N7 C21 N5 129.36(17) . . ?
N6 C21 N5 112.30(17) . . ?
N8 C22 N7 125.35(19) . . ?
N8 C22 C23 122.18(18) . . ?
N7 C22 C23 112.47(17) . . ?
C24 C23 C22 118.68(19) . . ?
C24 C23 H23A 107.6 . . ?
C22 C23 H23A 107.6 . . ?
C24 C23 H23B 107.6 . . ?
C22 C23 H23B 107.6 . . ?
H23A C23 H23B 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.4(2) . . ?
C26 C25 C20 120.60(18) . . ?
C30 C25 C20 121.0(2) . . ?
C27 C26 C25 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.0(2) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.1(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 120.0(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 118.41(19) . . ?
C32 C31 C20 123.75(18) . . ?
C36 C31 C20 117.84(17) . . ?
C31 C32 C33 120.5(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.5(2) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.7(2) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
N12 Cu2 N12 180.00(10) . 3_565 ?
N12 Cu2 N9 92.34(6) . 3_565 ?
N12 Cu2 N9 87.66(6) 3_565 3_565 ?
N12 Cu2 N9 87.66(6) . . ?
N12 Cu2 N9 92.34(6) 3_565 . ?
N9 Cu2 N9 180.00(9) 3_565 . ?
C39 N9 C37 106.87(16) . . ?
C39 N9 Cu2 122.10(13) . . ?
C37 N9 Cu2 130.58(13) . . ?
C39 N10 C38 111.66(16) . . ?
C39 N10 H10N 123.5(14) . . ?
C38 N10 H10N 123.2(14) . . ?
C39 N11 C40 121.17(16) . . ?
C40 N12 Cu2 132.30(14) . . ?
C40 N12 H12N 113.9 . . ?
Cu2 N12 H12N 113.8 . . ?
O3 C37 N9 127.38(18) . . ?
O3 C37 C38 122.87(18) . . ?
N9 C37 C38 109.75(16) . . ?
N10 C38 C43 111.83(17) . . ?
N10 C38 C49 108.92(16) . . ?
C43 C38 C49 113.61(16) . . ?
N10 C38 C37 98.97(15) . . ?
C43 C38 C37 110.56(16) . . ?
C49 C38 C37 112.02(16) . . ?
N11 C39 N10 118.39(17) . . ?
N11 C39 N9 129.80(17) . . ?
N10 C39 N9 111.81(17) . . ?
N12 C40 N11 125.55(18) . . ?
N12 C40 C41 121.10(17) . . ?
N11 C40 C41 113.29(16) . . ?
C40 C41 C42 116.39(17) . . ?
C40 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
C40 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 118.6(2) . . ?
C44 C43 C38 120.86(19) . . ?
C48 C43 C38 120.6(2) . . ?
C43 C44 C45 121.0(2) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 118.9(3) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C43 C48 H48 119.9 . . ?
C54 C49 C50 118.9(2) . . ?
C54 C49 C38 122.89(18) . . ?
C50 C49 C38 118.06(18) . . ?
C51 C50 C49 120.5(2) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 120.3(2) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 119.5(2) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C54 120.4(2) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.3(2) . . ?
C49 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
N16 Cu3 N16 180.00(9) . 3_666 ?
N16 Cu3 N13 87.64(6) . . ?
N16 Cu3 N13 92.36(6) 3_666 . ?
N16 Cu3 N13 92.36(6) . 3_666 ?
N16 Cu3 N13 87.64(6) 3_666 3_666 ?
N13 Cu3 N13 180.000(1) . 3_666 ?
C55 N13 C57 106.31(15) . . ?
C55 N13 Cu3 131.02(12) . . ?
C57 N13 Cu3 122.64(12) . . ?
C57 N14 C56 111.74(16) . . ?
C57 N14 H14N 122.1(14) . . ?
C56 N14 H14N 122.5(14) . . ?
C57 N15 C58 121.63(16) . . ?
C58 N16 Cu3 132.04(14) . . ?
C58 N16 H16N 114.0 . . ?
Cu3 N16 H16N 114.0 . . ?
O4 C55 N13 127.00(17) . . ?
O4 C55 C56 122.56(17) . . ?
N13 C55 C56 110.44(16) . . ?
N14 C56 C61 112.36(17) . . ?
N14 C56 C67 109.60(16) . . ?
C61 C56 C67 113.55(17) . . ?
N14 C56 C55 98.81(15) . . ?
C61 C56 C55 109.52(15) . . ?
C67 C56 C55 112.09(17) . . ?
N15 C57 N14 117.93(17) . . ?
N15 C57 N13 129.65(17) . . ?
N14 C57 N13 112.42(17) . . ?
N16 C58 N15 125.96(18) . . ?
N16 C58 C59 122.14(17) . . ?
N15 C58 C59 111.89(16) . . ?
C60 C59 C58 118.34(17) . . ?
C60 C59 H59A 107.7 . . ?
C58 C59 H59A 107.7 . . ?
C60 C59 H59B 107.7 . . ?
C58 C59 H59B 107.7 . . ?
H59A C59 H59B 107.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 118.6(2) . . ?
C62 C61 C56 121.83(19) . . ?
C66 C61 C56 119.5(2) . . ?
C61 C62 C63 120.5(2) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 120.4(2) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 119.6(2) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 120.2(2) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C65 C66 C61 120.7(2) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
C72 C67 C68 118.6(2) . . ?
C72 C67 C56 122.0(2) . . ?
C68 C67 C56 119.0(2) . . ?
C67 C68 C69 120.2(3) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C70 C69 C68 120.3(3) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C71 C70 C69 118.8(3) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C70 C71 C72 121.2(3) . . ?
C70 C71 H71 119.4 . . ?
C72 C71 H71 119.4 . . ?
C67 C72 C71 120.9(2) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
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 N4 1.9257(18) . ?
Cu1 N8 1.9323(18) . ?
Cu1 N1 1.9804(16) . ?
Cu1 N5 1.9835(15) . ?
O1 C1 1.220(2) . ?
O2 C19 1.219(2) . ?
N1 C3 1.372(2) . ?
N1 C1 1.378(2) . ?
N2 C3 1.346(2) . ?
N2 C2 1.460(2) . ?
N2 H3N 0.83(2) . ?
N3 C3 1.325(2) . ?
N3 C4 1.367(2) . ?
N4 C4 1.290(2) . ?
N4 H4N 0.79(2) . ?
N5 C21 1.378(2) . ?
N5 C19 1.378(2) . ?
N6 C21 1.337(2) . ?
N6 C20 1.449(2) . ?
N6 H6N 0.83(2) . ?
N7 C21 1.330(2) . ?
N7 C22 1.362(2) . ?
N8 C22 1.291(2) . ?
N8 H8N 0.801(14) . ?
C1 C2 1.547(3) . ?
C2 C7 1.517(3) . ?
C2 C13 1.533(3) . ?
C4 C5 1.510(3) . ?
C5 C6 1.497(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.377(3) . ?
C7 C12 1.397(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.375(3) . ?
C13 C18 1.399(3) . ?
C14 C15 1.418(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.549(2) . ?
C20 C25 1.529(3) . ?
C20 C31 1.531(3) . ?
C22 C23 1.504(3) . ?
C23 C24 1.479(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.380(3) . ?
C25 C30 1.386(3) . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.378(3) . ?
C31 C36 1.390(3) . ?
C32 C33 1.390(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Cu2 N12 1.9163(16) . ?
Cu2 N12 1.9163(16) 3_565 ?
Cu2 N9 2.0279(15) 3_565 ?
Cu2 N9 2.0279(15) . ?
O3 C37 1.215(2) . ?
N9 C39 1.378(2) . ?
N9 C37 1.388(2) . ?
N10 C39 1.343(2) . ?
N10 C38 1.454(2) . ?
N10 H10N 0.789(18) . ?
N11 C39 1.327(2) . ?
N11 C40 1.362(2) . ?
N12 C40 1.292(2) . ?
N12 H12N 0.8800 . ?
C37 C38 1.548(3) . ?
C38 C43 1.528(3) . ?
C38 C49 1.536(3) . ?
C40 C41 1.512(3) . ?
C41 C42 1.514(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.376(3) . ?
C43 C48 1.382(3) . ?
C44 C45 1.389(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.373(3) . ?
C49 C50 1.390(3) . ?
C50 C51 1.385(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
Cu3 N16 1.9247(16) . ?
Cu3 N16 1.9247(16) 3_666 ?
Cu3 N13 2.0447(15) . ?
Cu3 N13 2.0447(15) 3_666 ?
O4 C55 1.222(2) . ?
N13 C55 1.378(2) . ?
N13 C57 1.378(2) . ?
N14 C57 1.341(2) . ?
N14 C56 1.451(2) . ?
N14 H14N 0.800(18) . ?
N15 C57 1.325(2) . ?
N15 C58 1.362(2) . ?
N16 C58 1.293(2) . ?
N16 H16N 0.8800 . ?
C55 C56 1.552(2) . ?
C56 C61 1.524(3) . ?
C56 C67 1.536(3) . ?
C58 C59 1.511(3) . ?
C59 C60 1.501(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.385(3) . ?
C61 C66 1.399(3) . ?
C62 C63 1.388(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.353(3) . ?
C67 C68 1.380(3) . ?
C68 C69 1.395(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.343(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.394(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4N O2 0.79(2) 2.12(2) 2.800(2) 144(2) .
N2 H3N N7 0.83(2) 2.14(2) 2.971(2) 178(2) 4_565
N8 H8N O1 0.801(14) 2.306(19) 2.866(2) 127.6(19) .
N6 H6N N3 0.83(2) 2.09(2) 2.908(2) 170.6(19) 4_666
N10 H10N N15 0.789(18) 2.141(19) 2.927(2) 174.5(18) .
N12 H12N O3 0.88 2.01 2.787(2) 146.1 3_565
N14 H14N N11 0.800(18) 2.122(19) 2.916(2) 171.7(19) .
N16 H16N O4 0.88 2.04 2.807(2) 145.4 3_666
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
N4 Cu1 N1 C3 18.05(16) . . . . ?
N8 Cu1 N1 C3 -142.65(16) . . . . ?
N5 Cu1 N1 C3 119.9(3) . . . . ?
N4 Cu1 N1 C1 -175.24(17) . . . . ?
N8 Cu1 N1 C1 24.05(17) . . . . ?
N5 Cu1 N1 C1 -73.4(4) . . . . ?
N8 Cu1 N4 C4 76.9(3) . . . . ?
N1 Cu1 N4 C4 -15.9(2) . . . . ?
N5 Cu1 N4 C4 174.6(2) . . . . ?
N4 Cu1 N5 C21 -162.98(15) . . . . ?
N8 Cu1 N5 C21 -2.10(15) . . . . ?
N1 Cu1 N5 C21 95.8(4) . . . . ?
N4 Cu1 N5 C19 16.52(17) . . . . ?
N8 Cu1 N5 C19 177.41(17) . . . . ?
N1 Cu1 N5 C19 -84.7(4) . . . . ?
N4 Cu1 N8 C22 106.2(3) . . . . ?
N1 Cu1 N8 C22 -162.1(2) . . . . ?
N5 Cu1 N8 C22 7.3(2) . . . . ?
C3 N1 C1 O1 -179.1(2) . . . . ?
Cu1 N1 C1 O1 12.4(3) . . . . ?
C3 N1 C1 C2 2.5(2) . . . . ?
Cu1 N1 C1 C2 -165.90(12) . . . . ?
C3 N2 C2 C7 118.23(18) . . . . ?
C3 N2 C2 C13 -112.10(18) . . . . ?
C3 N2 C2 C1 2.7(2) . . . . ?
O1 C1 C2 N2 178.49(19) . . . . ?
N1 C1 C2 N2 -3.1(2) . . . . ?
O1 C1 C2 C7 59.8(3) . . . . ?
N1 C1 C2 C7 -121.83(17) . . . . ?
O1 C1 C2 C13 -66.2(2) . . . . ?
N1 C1 C2 C13 112.21(18) . . . . ?
C4 N3 C3 N2 174.40(18) . . . . ?
C4 N3 C3 N1 -5.1(3) . . . . ?
C2 N2 C3 N3 179.00(17) . . . . ?
C2 N2 C3 N1 -1.4(2) . . . . ?
C1 N1 C3 N3 178.8(2) . . . . ?
Cu1 N1 C3 N3 -12.2(3) . . . . ?
C1 N1 C3 N2 -0.8(2) . . . . ?
Cu1 N1 C3 N2 168.28(13) . . . . ?
Cu1 N4 C4 N3 5.1(3) . . . . ?
Cu1 N4 C4 C5 -175.29(16) . . . . ?
C3 N3 C4 N4 9.5(3) . . . . ?
C3 N3 C4 C5 -170.15(18) . . . . ?
N4 C4 C5 C6 11.4(3) . . . . ?
N3 C4 C5 C6 -169.0(2) . . . . ?
N2 C2 C7 C8 -10.6(3) . . . . ?
C13 C2 C7 C8 -138.08(18) . . . . ?
C1 C2 C7 C8 98.9(2) . . . . ?
N2 C2 C7 C12 171.41(16) . . . . ?
C13 C2 C7 C12 43.9(2) . . . . ?
C1 C2 C7 C12 -79.1(2) . . . . ?
C12 C7 C8 C9 -4.2(3) . . . . ?
C2 C7 C8 C9 177.81(19) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C9 C10 C11 2.1(4) . . . . ?
C9 C10 C11 C12 -1.7(3) . . . . ?
C10 C11 C12 C7 -1.6(3) . . . . ?
C8 C7 C12 C11 4.6(3) . . . . ?
C2 C7 C12 C11 -177.40(18) . . . . ?
N2 C2 C13 C14 -105.9(2) . . . . ?
C7 C2 C13 C14 23.2(3) . . . . ?
C1 C2 C13 C14 146.0(2) . . . . ?
N2 C2 C13 C18 72.7(2) . . . . ?
C7 C2 C13 C18 -158.28(18) . . . . ?
C1 C2 C13 C18 -35.4(2) . . . . ?
C18 C13 C14 C15 2.1(3) . . . . ?
C2 C13 C14 C15 -179.3(2) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C15 C16 C17 -2.1(4) . . . . ?
C15 C16 C17 C18 2.1(4) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C14 C13 C18 C17 -2.1(3) . . . . ?
C2 C13 C18 C17 179.2(2) . . . . ?
C21 N5 C19 O2 178.66(19) . . . . ?
Cu1 N5 C19 O2 -0.9(3) . . . . ?
C21 N5 C19 C20 -0.5(2) . . . . ?
Cu1 N5 C19 C20 179.91(12) . . . . ?
C21 N6 C20 C25 112.91(18) . . . . ?
C21 N6 C20 C31 -117.43(18) . . . . ?
C21 N6 C20 C19 -3.1(2) . . . . ?
O2 C19 C20 N6 -177.05(18) . . . . ?
N5 C19 C20 N6 2.17(19) . . . . ?
O2 C19 C20 C25 65.1(2) . . . . ?
N5 C19 C20 C25 -115.66(18) . . . . ?
O2 C19 C20 C31 -61.2(2) . . . . ?
N5 C19 C20 C31 118.03(17) . . . . ?
C22 N7 C21 N6 -176.53(18) . . . . ?
C22 N7 C21 N5 4.1(3) . . . . ?
C20 N6 C21 N7 -176.24(17) . . . . ?
C20 N6 C21 N5 3.2(2) . . . . ?
C19 N5 C21 N7 177.79(19) . . . . ?
Cu1 N5 C21 N7 -2.6(3) . . . . ?
C19 N5 C21 N6 -1.6(2) . . . . ?
Cu1 N5 C21 N6 178.01(12) . . . . ?
Cu1 N8 C22 N7 -8.1(3) . . . . ?
Cu1 N8 C22 C23 172.27(17) . . . . ?
C21 N7 C22 N8 1.3(3) . . . . ?
C21 N7 C22 C23 -179.09(19) . . . . ?
N8 C22 C23 C24 6.6(4) . . . . ?
N7 C22 C23 C24 -173.0(2) . . . . ?
N6 C20 C25 C26 -166.61(19) . . . . ?
C31 C20 C25 C26 65.8(2) . . . . ?
C19 C20 C25 C26 -57.0(2) . . . . ?
N6 C20 C25 C30 12.2(3) . . . . ?
C31 C20 C25 C30 -115.4(2) . . . . ?
C19 C20 C25 C30 121.8(2) . . . . ?
C30 C25 C26 C27 0.5(3) . . . . ?
C20 C25 C26 C27 179.4(2) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C26 C25 C30 C29 -0.6(3) . . . . ?
C20 C25 C30 C29 -179.4(2) . . . . ?
C28 C29 C30 C25 0.1(4) . . . . ?
N6 C20 C31 C32 -124.9(2) . . . . ?
C25 C20 C31 C32 3.4(3) . . . . ?
C19 C20 C31 C32 126.8(2) . . . . ?
N6 C20 C31 C36 55.5(2) . . . . ?
C25 C20 C31 C36 -176.16(18) . . . . ?
C19 C20 C31 C36 -52.7(2) . . . . ?
C36 C31 C32 C33 0.6(3) . . . . ?
C20 C31 C32 C33 -178.93(19) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
C20 C31 C36 C35 179.2(2) . . . . ?
N12 Cu2 N9 C39 -12.28(15) . . . . ?
N12 Cu2 N9 C39 167.72(15) 3_565 . . . ?
N9 Cu2 N9 C39 -154(100) 3_565 . . . ?
N12 Cu2 N9 C37 176.52(18) . . . . ?
N12 Cu2 N9 C37 -3.48(18) 3_565 . . . ?
N9 Cu2 N9 C37 34(100) 3_565 . . . ?
N12 Cu2 N12 C40 114(91) 3_565 . . . ?
N9 Cu2 N12 C40 -171.11(19) 3_565 . . . ?
N9 Cu2 N12 C40 8.89(19) . . . . ?
C39 N9 C37 O3 -178.0(2) . . . . ?
Cu2 N9 C37 O3 -5.8(3) . . . . ?
C39 N9 C37 C38 1.9(2) . . . . ?
Cu2 N9 C37 C38 174.08(13) . . . . ?
C39 N10 C38 C43 126.13(18) . . . . ?
C39 N10 C38 C49 -107.47(18) . . . . ?
C39 N10 C38 C37 9.6(2) . . . . ?
O3 C37 C38 N10 173.1(2) . . . . ?
N9 C37 C38 N10 -6.8(2) . . . . ?
O3 C37 C38 C43 55.6(3) . . . . ?
N9 C37 C38 C43 -124.25(19) . . . . ?
O3 C37 C38 C49 -72.2(3) . . . . ?
N9 C37 C38 C49 107.93(19) . . . . ?
C40 N11 C39 N10 178.87(17) . . . . ?
C40 N11 C39 N9 -1.2(3) . . . . ?
C38 N10 C39 N11 170.31(17) . . . . ?
C38 N10 C39 N9 -9.7(2) . . . . ?
C37 N9 C39 N11 -175.4(2) . . . . ?
Cu2 N9 C39 N11 11.6(3) . . . . ?
C37 N9 C39 N10 4.6(2) . . . . ?
Cu2 N9 C39 N10 -168.45(13) . . . . ?
Cu2 N12 C40 N11 -2.0(3) . . . . ?
Cu2 N12 C40 C41 174.86(14) . . . . ?
C39 N11 C40 N12 -4.6(3) . . . . ?
C39 N11 C40 C41 178.30(17) . . . . ?
N12 C40 C41 C42 28.8(3) . . . . ?
N11 C40 C41 C42 -153.95(18) . . . . ?
N10 C38 C43 C44 -30.1(3) . . . . ?
C49 C38 C43 C44 -153.89(19) . . . . ?
C37 C38 C43 C44 79.2(2) . . . . ?
N10 C38 C43 C48 149.68(19) . . . . ?
C49 C38 C43 C48 25.9(3) . . . . ?
C37 C38 C43 C48 -101.1(2) . . . . ?
C48 C43 C44 C45 -0.6(3) . . . . ?
C38 C43 C44 C45 179.2(2) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C45 C46 C47 0.3(4) . . . . ?
C45 C46 C47 C48 1.3(4) . . . . ?
C46 C47 C48 C43 -2.5(4) . . . . ?
C44 C43 C48 C47 2.1(4) . . . . ?
C38 C43 C48 C47 -177.7(2) . . . . ?
N10 C38 C49 C54 104.4(2) . . . . ?
C43 C38 C49 C54 -130.2(2) . . . . ?
C37 C38 C49 C54 -4.0(3) . . . . ?
N10 C38 C49 C50 -71.6(2) . . . . ?
C43 C38 C49 C50 53.8(2) . . . . ?
C37 C38 C49 C50 180.00(18) . . . . ?
C54 C49 C50 C51 -0.4(3) . . . . ?
C38 C49 C50 C51 175.73(18) . . . . ?
C49 C50 C51 C52 0.5(3) . . . . ?
C50 C51 C52 C53 -0.5(3) . . . . ?
C51 C52 C53 C54 0.4(3) . . . . ?
C50 C49 C54 C53 0.3(3) . . . . ?
C38 C49 C54 C53 -175.61(19) . . . . ?
C52 C53 C54 C49 -0.3(3) . . . . ?
N16 Cu3 N13 C55 172.13(17) . . . . ?
N16 Cu3 N13 C55 -7.87(17) 3_666 . . . ?
N13 Cu3 N13 C55 75(100) 3_666 . . . ?
N16 Cu3 N13 C57 -5.41(14) . . . . ?
N16 Cu3 N13 C57 174.59(14) 3_666 . . . ?
N13 Cu3 N13 C57 -103(100) 3_666 . . . ?
N16 Cu3 N16 C58 85(100) 3_666 . . . ?
N13 Cu3 N16 C58 7.52(18) . . . . ?
N13 Cu3 N16 C58 -172.48(18) 3_666 . . . ?
C57 N13 C55 O4 177.69(19) . . . . ?
Cu3 N13 C55 O4 -0.2(3) . . . . ?
C57 N13 C55 C56 -2.4(2) . . . . ?
Cu3 N13 C55 C56 179.77(12) . . . . ?
C57 N14 C56 C61 119.15(18) . . . . ?
C57 N14 C56 C67 -113.62(19) . . . . ?
C57 N14 C56 C55 3.7(2) . . . . ?
O4 C55 C56 N14 179.23(18) . . . . ?
N13 C55 C56 N14 -0.7(2) . . . . ?
O4 C55 C56 C61 61.6(2) . . . . ?
N13 C55 C56 C61 -118.30(18) . . . . ?
O4 C55 C56 C67 -65.3(2) . . . . ?
N13 C55 C56 C67 114.73(18) . . . . ?
C58 N15 C57 N14 -179.29(17) . . . . ?
C58 N15 C57 N13 0.8(3) . . . . ?
C56 N14 C57 N15 174.37(17) . . . . ?
C56 N14 C57 N13 -5.7(2) . . . . ?
C55 N13 C57 N15 -175.16(19) . . . . ?
Cu3 N13 C57 N15 2.9(3) . . . . ?
C55 N13 C57 N14 5.0(2) . . . . ?
Cu3 N13 C57 N14 -176.96(13) . . . . ?
Cu3 N16 C58 N15 -6.4(3) . . . . ?
Cu3 N16 C58 C59 172.55(14) . . . . ?
C57 N15 C58 N16 0.6(3) . . . . ?
C57 N15 C58 C59 -178.51(17) . . . . ?
N16 C58 C59 C60 6.0(3) . . . . ?
N15 C58 C59 C60 -174.9(2) . . . . ?
N14 C56 C61 C62 -6.4(3) . . . . ?
C67 C56 C61 C62 -131.5(2) . . . . ?
C55 C56 C61 C62 102.3(2) . . . . ?
N14 C56 C61 C66 175.47(17) . . . . ?
C67 C56 C61 C66 50.4(2) . . . . ?
C55 C56 C61 C66 -75.8(2) . . . . ?
C66 C61 C62 C63 -0.1(3) . . . . ?
C56 C61 C62 C63 -178.22(19) . . . . ?
C61 C62 C63 C64 0.6(3) . . . . ?
C62 C63 C64 C65 -0.5(4) . . . . ?
C63 C64 C65 C66 -0.1(4) . . . . ?
C64 C65 C66 C61 0.6(4) . . . . ?
C62 C61 C66 C65 -0.5(3) . . . . ?
C56 C61 C66 C65 177.7(2) . . . . ?
N14 C56 C67 C72 85.3(3) . . . . ?
C61 C56 C67 C72 -148.2(2) . . . . ?
C55 C56 C67 C72 -23.4(3) . . . . ?
N14 C56 C67 C68 -87.8(2) . . . . ?
C61 C56 C67 C68 38.7(3) . . . . ?
C55 C56 C67 C68 163.5(2) . . . . ?
C72 C67 C68 C69 -0.9(4) . . . . ?
C56 C67 C68 C69 172.4(2) . . . . ?
C67 C68 C69 C70 1.4(4) . . . . ?
C68 C69 C70 C71 0.0(5) . . . . ?
C69 C70 C71 C72 -1.7(5) . . . . ?
C68 C67 C72 C71 -0.8(4) . . . . ?
C56 C67 C72 C71 -174.0(2) . . . . ?
C70 C71 C72 C67 2.2(5) . . . . ?
