#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/62/4026278.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_4026278
loop_
_publ_author_name
'Giuseppe Pomarico'
'Sara Nardis'
'Roberto Paolesse'
'Owendi C. Ongayi'
'Brandy H. Courtney'
'Frank R. Fronczek'
'Maria Graça H. Vicente'
_publ_section_title
;
 Synthetic Routes to 5,10,15-Triaryl-tetrabenzocorroles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3765
_journal_page_last               3773
_journal_paper_doi               10.1021/jo200026u
_journal_volume                  76
_journal_year                    2011
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety         'C53 H31 Cu N4, 0.47(C H Cl3)'
_chemical_formula_sum            'C53.47 H31.47 Cl1.4 Cu N4'
_chemical_formula_weight         843.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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
_cell_angle_beta                 130.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   35.073(13)
_cell_length_b                   18.943(9)
_cell_length_c                   23.102(11)
_cell_measurement_reflns_used    8858
_cell_measurement_temperature    110.0(5)
_cell_measurement_theta_max      23.534
_cell_measurement_theta_min      2.546
_cell_volume                     11642(10)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_diffrn_ambient_temperature      110.0(5)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_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  0.3028
_diffrn_reflns_av_sigmaI/netI    0.3786
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73637
_diffrn_reflns_theta_full        23.58
_diffrn_reflns_theta_max         23.58
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       needle
_exptl_crystal_F_000             5197
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.3463
_refine_ls_R_factor_gt           0.1339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1270P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2609
_refine_ls_wR_factor_ref         0.3433
_reflns_number_gt                2676
_reflns_number_total             8643
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo200026u_si_002.cif
_cod_data_source_block           Compound3a
_cod_original_cell_volume        11642(9)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C53.47 H31.47 Cl1.40 Cu N4'
_cod_database_code               4026278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1 Cu 0.35501(7) 0.30981(11) 0.10683(10) 0.0557(7) Uani 1 1 d .
Cu2 Cu 0.0000 0.61580(14) 0.2500 0.0453(8) Uani 1 2 d S
N1 N 0.3936(4) 0.3394(7) 0.0779(6) 0.056(4) Uani 1 1 d .
N2 N 0.3506(4) 0.4064(6) 0.1280(6) 0.046(3) Uani 1 1 d .
N3 N 0.3157(4) 0.2709(7) 0.1295(6) 0.052(4) Uani 1 1 d .
N4 N 0.3631(5) 0.2178(7) 0.0813(6) 0.060(4) Uani 1 1 d .
N5 N 0.0205(4) 0.6929(6) 0.2228(6) 0.046(3) Uani 1 1 d .
N6 N 0.0227(4) 0.5472(6) 0.2165(5) 0.037(3) Uani 1 1 d .
C1 C 0.4056(6) 0.2847(9) 0.0518(9) 0.065(5) Uiso 1 1 d .
C2 C 0.4225(5) 0.3214(8) 0.0185(8) 0.053(4) Uiso 1 1 d .
C3 C 0.4387(6) 0.2929(10) -0.0213(9) 0.075(5) Uiso 1 1 d .
H3 H 0.4413 0.2434 -0.0247 0.090 Uiso 1 1 calc R
C4 C 0.4499(6) 0.3391(10) -0.0531(10) 0.083(6) Uiso 1 1 d .
H4 H 0.4592 0.3209 -0.0807 0.100 Uiso 1 1 calc R
C5 C 0.4483(6) 0.4123(10) -0.0474(9) 0.084(6) Uiso 1 1 d .
H5 H 0.4583 0.4424 -0.0683 0.100 Uiso 1 1 calc R
C6 C 0.4314(6) 0.4427(9) -0.0096(8) 0.068(5) Uiso 1 1 d .
H6 H 0.4282 0.4922 -0.0073 0.081 Uiso 1 1 calc R
C7 C 0.4206(5) 0.3949(8) 0.0226(8) 0.053(4) Uiso 1 1 d .
C8 C 0.4006(6) 0.4030(9) 0.0636(8) 0.053(4) Uiso 1 1 d .
C9 C 0.3939(5) 0.4635(8) 0.0895(8) 0.052(4) Uiso 1 1 d .
C10 C 0.3740(6) 0.4649(9) 0.1257(8) 0.055(5) Uiso 1 1 d .
C11 C 0.3693(6) 0.5242(9) 0.1604(8) 0.059(5) Uiso 1 1 d .
C12 C 0.3875(6) 0.5924(9) 0.1774(9) 0.077(5) Uiso 1 1 d .
H12 H 0.4061 0.6067 0.1628 0.092 Uiso 1 1 calc R
C13 C 0.3803(7) 0.6434(11) 0.2157(10) 0.102(7) Uiso 1 1 d .
H13 H 0.3902 0.6915 0.2236 0.122 Uiso 1 1 calc R
C14 C 0.3560(7) 0.6113(11) 0.2398(10) 0.096(6) Uiso 1 1 d .
H14 H 0.3522 0.6408 0.2690 0.116 Uiso 1 1 calc R
C15 C 0.3371(6) 0.5436(9) 0.2275(9) 0.077(5) Uiso 1 1 d .
H15 H 0.3207 0.5284 0.2455 0.093 Uiso 1 1 calc R
C16 C 0.3442(5) 0.4977(8) 0.1851(8) 0.052(4) Uiso 1 1 d .
C17 C 0.3316(6) 0.4270(8) 0.1625(8) 0.052(4) Uiso 1 1 d .
C18 C 0.3026(5) 0.3807(8) 0.1684(7) 0.042(4) Uiso 1 1 d .
C19 C 0.2924(6) 0.3103(9) 0.1483(8) 0.058(4) Uiso 1 1 d .
C20 C 0.2584(6) 0.2631(9) 0.1482(8) 0.059(5) Uiso 1 1 d .
C21 C 0.2210 0.2781(10) 0.1580 0.078(6) Uiso 1 1 d .
H21 H 0.2144 0.3240 0.1660 0.094 Uiso 1 1 calc R
C22 C 0.1976(6) 0.2190(9) 0.1542(8) 0.063(5) Uiso 1 1 d .
H22 H 0.1753 0.2243 0.1638 0.076 Uiso 1 1 calc R
C23 C 0.2033(6) 0.1517(9) 0.1376(8) 0.074(5) Uiso 1 1 d .
H23 H 0.1855 0.1134 0.1368 0.089 Uiso 1 1 calc R
C24 C 0.2353(5) 0.1391(8) 0.1219(7) 0.053(4) Uiso 1 1 d .
H24 H 0.2383 0.0938 0.1076 0.063 Uiso 1 1 calc R
C25 C 0.2630(5) 0.1981(8) 0.1285(8) 0.051(4) Uiso 1 1 d .
C26 C 0.2992(5) 0.2022(8) 0.1177(7) 0.044(4) Uiso 1 1 d .
C27 C 0.3173(5) 0.1452(8) 0.1029(7) 0.045(4) Uiso 1 1 d .
C28 C 0.3482(6) 0.1516(10) 0.0848(9) 0.063(5) Uiso 1 1 d .
C29 C 0.3719(5) 0.0989(8) 0.0701(7) 0.043(4) Uiso 1 1 d .
C30 C 0.3725(6) 0.0267(9) 0.0665(8) 0.065(5) Uiso 1 1 d .
H30 H 0.3557 -0.0014 0.0779 0.078 Uiso 1 1 calc R
C31 C 0.3984(6) -0.0057(9) 0.0455(8) 0.069(5) Uiso 1 1 d .
H31 H 0.3986 -0.0556 0.0415 0.083 Uiso 1 1 calc R
C32 C 0.4240(5) 0.0377(8) 0.0308(8) 0.058(5) Uiso 1 1 d .
H32 H 0.4424 0.0157 0.0187 0.069 Uiso 1 1 calc R
C33 C 0.4236(6) 0.1085(9) 0.0328(9) 0.074(5) Uiso 1 1 d .
H33 H 0.4410 0.1355 0.0217 0.089 Uiso 1 1 calc R
C34 C 0.3972(5) 0.1422(8) 0.0517(8) 0.050(4) Uiso 1 1 d .
C35 C 0.3913(6) 0.2131(9) 0.0590(9) 0.067(5) Uiso 1 1 d .
C36 C 0.4078(6) 0.5327(8) 0.0753(8) 0.051(4) Uiso 1 1 d .
C37 C 0.4587(6) 0.5526(8) 0.1243(9) 0.060(5) Uiso 1 1 d .
H37 H 0.4835 0.5261 0.1690 0.071 Uiso 1 1 calc R
C38 C 0.4718(6) 0.6127(9) 0.1052(9) 0.068(5) Uiso 1 1 d .
H38 H 0.5060 0.6272 0.1379 0.081 Uiso 1 1 calc R
C39 C 0.4371(6) 0.6506(9) 0.0414(9) 0.063(5) Uiso 1 1 d .
H39 H 0.4475 0.6896 0.0286 0.076 Uiso 1 1 calc R
C40 C 0.3868(7) 0.6331(9) -0.0052(10) 0.078(6) Uiso 1 1 d .
H40 H 0.3619 0.6613 -0.0481 0.094 Uiso 1 1 calc R
C41 C 0.3738(6) 0.5720(9) 0.0130(9) 0.068(5) Uiso 1 1 d .
H41 H 0.3395 0.5578 -0.0200 0.081 Uiso 1 1 calc R
C42 C 0.2762(6) 0.4174(8) 0.1915(8) 0.058(5) Uiso 1 1 d .
C43 C 0.2332(6) 0.4574(9) 0.1420(9) 0.068(5) Uiso 1 1 d .
H43 H 0.2197 0.4625 0.0908 0.081 Uiso 1 1 calc R
C44 C 0.2085(7) 0.4909(9) 0.1634(10) 0.080(6) Uiso 1 1 d .
H44 H 0.1788 0.5176 0.1275 0.096 Uiso 1 1 calc R
C45 C 0.2282(6) 0.4842(9) 0.2378(9) 0.066(5) Uiso 1 1 d .
H45 H 0.2129 0.5083 0.2540 0.079 Uiso 1 1 calc R
C46 C 0.2696(7) 0.4433(9) 0.2884(10) 0.083(6) Uiso 1 1 d .
H46 H 0.2816 0.4382 0.3388 0.099 Uiso 1 1 calc R
C47 C 0.2946(6) 0.4090(9) 0.2689(9) 0.069(5) Uiso 1 1 d .
H47 H 0.3231 0.3804 0.3050 0.083 Uiso 1 1 calc R
C48 C 0.3007(5) 0.0690(8) 0.0968(8) 0.052(4) Uiso 1 1 d .
C49 C 0.3265(6) 0.0288(8) 0.1638(9) 0.059(5) Uiso 1 1 d .
H49 H 0.3521 0.0494 0.2123 0.071 Uiso 1 1 calc R
C50 C 0.3136(6) -0.0416(8) 0.1574(9) 0.057(5) Uiso 1 1 d .
H50 H 0.3318 -0.0705 0.2017 0.068 Uiso 1 1 calc R
C51 C 0.2749(6) -0.0699(10) 0.0876(9) 0.075(5) Uiso 1 1 d .
H51 H 0.2657 -0.1180 0.0834 0.089 Uiso 1 1 calc R
C52 C 0.2497(6) -0.0285(9) 0.0244(10) 0.075(5) Uiso 1 1 d .
H52 H 0.2224 -0.0487 -0.0233 0.090 Uiso 1 1 calc R
C53 C 0.2614(6) 0.0404(9) 0.0256(9) 0.065(5) Uiso 1 1 d .
H53 H 0.2436 0.0676 -0.0198 0.078 Uiso 1 1 calc R
C54 C 0.0121(5) 0.7615(7) 0.2348(7) 0.032(4) Uiso 1 1 d .
C55 C 0.0300(5) 0.8091(8) 0.2092(8) 0.047(4) Uiso 1 1 d .
C56 C 0.0305(5) 0.8829(8) 0.2078(8) 0.056(4) Uiso 1 1 d .
H56 H 0.0184 0.9099 0.2276 0.067 Uiso 1 1 calc R
C57 C 0.0490(6) 0.9161(9) 0.1766(8) 0.061(5) Uiso 1 1 d .
H57 H 0.0506 0.9661 0.1765 0.073 Uiso 1 1 calc R
C58 C 0.0650(5) 0.8771(9) 0.1463(8) 0.062(5) Uiso 1 1 d .
H58 H 0.0762 0.9004 0.1234 0.075 Uiso 1 1 calc R
C59 C 0.0650(5) 0.8031(8) 0.1483(8) 0.056(4) Uiso 1 1 d .
H59 H 0.0766 0.7770 0.1274 0.068 Uiso 1 1 calc R
C60 C 0.0481(5) 0.7676(7) 0.1804(7) 0.038(4) Uiso 1 1 d .
C61 C 0.0415(5) 0.6969(8) 0.1908(8) 0.050(4) Uiso 1 1 d .
C62 C 0.0536(5) 0.6325(7) 0.1713(7) 0.041(4) Uiso 1 1 d .
C63 C 0.0444(5) 0.5642(7) 0.1841(7) 0.038(4) Uiso 1 1 d .
C64 C 0.0564(5) 0.4960(8) 0.1676(7) 0.047(4) Uiso 1 1 d .
C65 C 0.0807(5) 0.4806(8) 0.1382(8) 0.052(4) Uiso 1 1 d .
H65 H 0.0889 0.5171 0.1197 0.062 Uiso 1 1 calc R
C66 C 0.0922(6) 0.4114(9) 0.1375(8) 0.063(5) Uiso 1 1 d .
H66 H 0.1106 0.4008 0.1216 0.076 Uiso 1 1 calc R
C67 C 0.0778(5) 0.3571(9) 0.1589(8) 0.058(5) Uiso 1 1 d .
H67 H 0.0850 0.3097 0.1554 0.070 Uiso 1 1 calc R
C68 C 0.0522(6) 0.3714(9) 0.1863(8) 0.068(5) Uiso 1 1 d .
H68 H 0.0421 0.3335 0.2007 0.081 Uiso 1 1 calc R
C69 C 0.0417(6) 0.4408(9) 0.1922(8) 0.056(4) Uiso 1 1 d .
C70 C 0.0209(5) 0.4737(8) 0.2217(8) 0.050(4) Uiso 1 1 d .
C71 C 0.0000 0.4449(11) 0.2500 0.048(6) Uiso 1 2 d S
C72 C 0.0746(5) 0.6430(8) 0.1328(8) 0.048(4) Uiso 1 1 d .
C73 C 0.0451(6) 0.6415(8) 0.0552(8) 0.062(5) Uiso 1 1 d .
H73 H 0.0103 0.6308 0.0245 0.074 Uiso 1 1 calc R
C74 C 0.0651(6) 0.6554(8) 0.0199(9) 0.059(5) Uiso 1 1 d .
H74 H 0.0440 0.6550 -0.0342 0.071 Uiso 1 1 calc R
C75 C 0.1173(6) 0.6700(8) 0.0661(8) 0.063(5) Uiso 1 1 d .
H75 H 0.1315 0.6787 0.0432 0.075 Uiso 1 1 calc R
C76 C 0.1467(6) 0.6714(8) 0.1435(9) 0.067(5) Uiso 1 1 d .
H76 H 0.1812 0.6836 0.1746 0.080 Uiso 1 1 calc R
C77 C 0.1257(6) 0.6546(8) 0.1773(8) 0.054(4) Uiso 1 1 d .
H77 H 0.1470 0.6511 0.2312 0.064 Uiso 1 1 calc R
C78 C 0.0000 0.3652(11) 0.2500 0.050(6) Uiso 1 2 d S
C79 C 0.0403(6) 0.3279(8) 0.3114(8) 0.060(5) Uiso 1 1 d .
H79 H 0.0688 0.3526 0.3538 0.072 Uiso 1 1 calc R
C80 C 0.0400(6) 0.2544(9) 0.3120(9) 0.067(5) Uiso 1 1 d .
H80 H 0.0674 0.2292 0.3555 0.081 Uiso 1 1 calc R
C81 C 0.0000 0.2190(13) 0.2500 0.068(7) Uiso 1 2 d S
H81 H 0.0000 0.1689 0.2500 0.081 Uiso 1 2 calc SR
C1S C 0.2639(9) 0.2091(12) 0.4282(12) 0.068(7) Uiso 0.70 1 d P
H1S H 0.2323 0.2067 0.4203 0.081 Uiso 0.70 1 calc PR
Cl1S Cl 0.2513(3) 0.2567(4) 0.3522(4) 0.083(2) Uiso 0.70 1 d P
Cl2S Cl 0.3091(3) 0.2512(4) 0.5137(4) 0.094(2) Uiso 0.70 1 d P
Cl3S Cl 0.2812(3) 0.1264(4) 0.4284(4) 0.111(3) Uiso 0.70 1 d P
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'
Cl Cl 0.1484 0.1585 '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
N3 Cu1 N4 90.7(5) . .
N3 Cu1 N2 96.0(5) . .
N4 Cu1 N2 173.2(5) . .
N3 Cu1 N1 173.6(6) . .
N4 Cu1 N1 83.1(5) . .
N2 Cu1 N1 90.1(5) . .
N5 Cu2 N5 79.9(7) 2 .
N5 Cu2 N6 172.2(5) 2 .
N5 Cu2 N6 92.4(5) . .
N5 Cu2 N6 92.4(5) 2 2
N5 Cu2 N6 172.2(5) . 2
N6 Cu2 N6 95.3(7) . 2
C8 N1 C1 114.3(14) . .
C8 N1 Cu1 129.7(11) . .
C1 N1 Cu1 114.2(11) . .
C17 N2 C10 108.3(12) . .
C17 N2 Cu1 124.1(10) . .
C10 N2 Cu1 126.5(10) . .
C19 N3 C26 108.5(13) . .
C19 N3 Cu1 124.3(11) . .
C26 N3 Cu1 126.4(10) . .
C35 N4 C28 110.7(14) . .
C35 N4 Cu1 117.3(11) . .
C28 N4 Cu1 131.9(11) . .
C61 N5 C54 108.6(11) . .
C61 N5 Cu2 133.1(11) . .
C54 N5 Cu2 118.3(9) . .
C70 N6 C63 109.9(11) . .
C70 N6 Cu2 125.6(9) . .
C63 N6 Cu2 124.5(9) . .
N1 C1 C2 102.8(14) . .
N1 C1 C35 114.0(14) . .
C2 C1 C35 142.6(17) . .
C7 C2 C1 113.3(15) . .
C7 C2 C3 117.7(15) . .
C1 C2 C3 129.0(16) . .
C4 C3 C2 118.1(17) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C3 C4 C5 123.1(19) . .
C3 C4 H4 118.5 . .
C5 C4 H4 118.5 . .
C4 C5 C6 120.5(18) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 115.3(16) . .
C7 C6 H6 122.3 . .
C5 C6 H6 122.3 . .
C6 C7 C2 125.3(15) . .
C6 C7 C8 132.7(15) . .
C2 C7 C8 101.9(14) . .
N1 C8 C9 122.5(15) . .
N1 C8 C7 107.7(14) . .
C9 C8 C7 129.6(15) . .
C8 C9 C10 124.7(15) . .
C8 C9 C36 117.1(14) . .
C10 C9 C36 118.2(14) . .
C9 C10 N2 122.8(14) . .
C9 C10 C11 128.9(16) . .
N2 C10 C11 108.1(13) . .
C12 C11 C16 120.6(16) . .
C12 C11 C10 133.2(16) . .
C16 C11 C10 105.9(15) . .
C11 C12 C13 124.8(18) . .
C11 C12 H12 117.6 . .
C13 C12 H12 117.6 . .
C14 C13 C12 110.1(19) . .
C14 C13 H13 125.0 . .
C12 C13 H13 125.0 . .
C15 C14 C13 130(2) . .
C15 C14 H14 115.0 . .
C13 C14 H14 115.0 . .
C14 C15 C16 115.3(17) . .
C14 C15 H15 122.4 . .
C16 C15 H15 122.4 . .
C17 C16 C11 108.4(14) . .
C17 C16 C15 132.6(16) . .
C11 C16 C15 119.0(15) . .
N2 C17 C16 109.3(14) . .
N2 C17 C18 121.8(14) . .
C16 C17 C18 128.9(15) . .
C19 C18 C17 127.7(14) . .
C19 C18 C42 118.8(14) . .
C17 C18 C42 113.1(14) . .
N3 C19 C18 123.7(15) . .
N3 C19 C20 108.4(14) . .
C18 C19 C20 127.8(15) . .
C25 C20 C19 106.1(14) . .
C25 C20 C21 122.0(15) . .
C19 C20 C21 131.7(16) . .
C22 C21 C20 112.7(15) . .
C22 C21 H21 123.7 . .
C20 C21 H21 123.7 . .
C21 C22 C23 126.0(17) . .
C21 C22 H22 117.0 . .
C23 C22 H22 117.0 . .
C22 C23 C24 120.7(17) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C25 116.3(15) . .
C23 C24 H24 121.8 . .
C25 C24 H24 121.8 . .
C20 C25 C24 121.8(15) . .
C20 C25 C26 108.5(14) . .
C24 C25 C26 129.6(15) . .
N3 C26 C27 125.4(14) . .
N3 C26 C25 108.5(13) . .
C27 C26 C25 126.0(15) . .
C28 C27 C26 124.5(15) . .
C28 C27 C48 112.2(14) . .
C26 C27 C48 123.0(14) . .
N4 C28 C27 119.6(15) . .
N4 C28 C29 108.0(14) . .
C27 C28 C29 132.3(16) . .
C30 C29 C34 120.4(14) . .
C30 C29 C28 136.4(15) . .
C34 C29 C28 103.1(13) . .
C29 C30 C31 119.5(16) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
C32 C31 C30 118.6(17) . .
C32 C31 H31 120.7 . .
C30 C31 H31 120.7 . .
C33 C32 C31 123.4(17) . .
C33 C32 H32 118.3 . .
C31 C32 H32 118.3 . .
C32 C33 C34 119.3(17) . .
C32 C33 H33 120.4 . .
C34 C33 H33 120.4 . .
C35 C34 C33 131.2(17) . .
C35 C34 C29 109.9(14) . .
C33 C34 C29 118.8(15) . .
N4 C35 C34 108.0(15) . .
N4 C35 C1 110.9(15) . .
C34 C35 C1 141.1(17) . .
C41 C36 C37 119.3(16) . .
C41 C36 C9 121.7(15) . .
C37 C36 C9 118.6(14) . .
C38 C37 C36 117.9(15) . .
C38 C37 H37 121.0 . .
C36 C37 H37 121.0 . .
C39 C38 C37 121.9(17) . .
C39 C38 H38 119.1 . .
C37 C38 H38 119.1 . .
C38 C39 C40 120.4(17) . .
C38 C39 H39 119.8 . .
C40 C39 H39 119.8 . .
C39 C40 C41 117.7(17) . .
C39 C40 H40 121.2 . .
C41 C40 H40 121.2 . .
C36 C41 C40 122.7(17) . .
C36 C41 H41 118.7 . .
C40 C41 H41 118.7 . .
C43 C42 C47 116.3(15) . .
C43 C42 C18 123.6(14) . .
C47 C42 C18 120.0(14) . .
C42 C43 C44 123.5(16) . .
C42 C43 H43 118.3 . .
C44 C43 H43 118.3 . .
C45 C44 C43 118.4(17) . .
C45 C44 H44 120.8 . .
C43 C44 H44 120.8 . .
C46 C45 C44 120.6(18) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C47 122.4(17) . .
C45 C46 H46 118.8 . .
C47 C46 H46 118.8 . .
C46 C47 C42 118.7(16) . .
C46 C47 H47 120.6 . .
C42 C47 H47 120.6 . .
C53 C48 C49 121.5(16) . .
C53 C48 C27 120.0(14) . .
C49 C48 C27 118.5(13) . .
C50 C49 C48 118.3(15) . .
C50 C49 H49 120.8 . .
C48 C49 H49 120.8 . .
C51 C50 C49 120.3(16) . .
C51 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C52 C51 C50 119.4(18) . .
C52 C51 H51 120.3 . .
C50 C51 H51 120.3 . .
C51 C52 C53 123.7(18) . .
C51 C52 H52 118.2 . .
C53 C52 H52 118.2 . .
C52 C53 C48 116.7(16) . .
C52 C53 H53 121.7 . .
C48 C53 H53 121.7 . .
N5 C54 C54 111.8(7) . 2
N5 C54 C55 107.4(11) . .
C54 C54 C55 140.8(8) 2 .
C56 C55 C60 121.7(14) . .
C56 C55 C54 131.0(14) . .
C60 C55 C54 107.2(13) . .
C57 C56 C55 118.6(15) . .
C57 C56 H56 120.7 . .
C55 C56 H56 120.7 . .
C58 C57 C56 120.5(16) . .
C58 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
C57 C58 C59 121.1(16) . .
C57 C58 H58 119.5 . .
C59 C58 H58 119.5 . .
C60 C59 C58 120.8(15) . .
C60 C59 H59 119.6 . .
C58 C59 H59 119.6 . .
C59 C60 C61 136.8(15) . .
C59 C60 C55 117.3(14) . .
C61 C60 C55 105.8(13) . .
N5 C61 C60 111.0(14) . .
N5 C61 C62 119.9(14) . .
C60 C61 C62 129.1(14) . .
C63 C62 C61 123.4(13) . .
C63 C62 C72 121.1(13) . .
C61 C62 C72 115.4(13) . .
N6 C63 C62 126.7(13) . .
N6 C63 C64 106.2(12) . .
C62 C63 C64 127.1(13) . .
C65 C64 C69 121.3(14) . .
C65 C64 C63 131.3(14) . .
C69 C64 C63 107.3(12) . .
C66 C65 C64 118.2(15) . .
C66 C65 H65 120.9 . .
C64 C65 H65 120.9 . .
C67 C66 C65 122.2(16) . .
C67 C66 H66 118.9 . .
C65 C66 H66 118.9 . .
C66 C67 C68 120.2(16) . .
C66 C67 H67 119.9 . .
C68 C67 H67 119.9 . .
C69 C68 C67 120.3(16) . .
C69 C68 H68 119.9 . .
C67 C68 H68 119.9 . .
C68 C69 C70 134.9(16) . .
C68 C69 C64 117.6(15) . .
C70 C69 C64 107.4(14) . .
C71 C70 N6 120.1(15) . .
C71 C70 C69 130.7(16) . .
N6 C70 C69 109.2(13) . .
C70 C71 C70 133(2) 2 .
C70 C71 C78 113.4(11) 2 .
C70 C71 C78 113.4(11) . .
C73 C72 C77 118.9(14) . .
C73 C72 C62 122.2(14) . .
C77 C72 C62 118.9(13) . .
C72 C73 C74 121.4(15) . .
C72 C73 H73 119.3 . .
C74 C73 H73 119.3 . .
C73 C74 C75 119.1(15) . .
C73 C74 H74 120.4 . .
C75 C74 H74 120.4 . .
C76 C75 C74 119.5(15) . .
C76 C75 H75 120.2 . .
C74 C75 H75 120.2 . .
C75 C76 C77 119.9(15) . .
C75 C76 H76 120.1 . .
C77 C76 H76 120.1 . .
C72 C77 C76 121.0(14) . .
C72 C77 H77 119.5 . .
C76 C77 H77 119.5 . .
C79 C78 C79 118(2) . 2
C79 C78 C71 120.9(11) . .
C79 C78 C71 120.9(11) 2 .
C78 C79 C80 120.9(17) . .
C78 C79 H79 119.5 . .
C80 C79 H79 119.5 . .
C81 C80 C79 119.5(19) . .
C81 C80 H80 120.3 . .
C79 C80 H80 120.3 . .
C80 C81 C80 121(2) . 2
C80 C81 H81 119.5 . .
C80 C81 H81 119.5 2 .
Cl3S C1S Cl2S 111.6(13) . .
Cl3S C1S Cl1S 109.7(12) . .
Cl2S C1S Cl1S 110.7(13) . .
Cl3S C1S H1S 108.3 . .
Cl2S C1S H1S 108.3 . .
Cl1S C1S H1S 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.913(12) .
Cu1 N4 1.919(13) .
Cu1 N2 1.927(11) .
Cu1 N1 1.940(13) .
Cu2 N5 1.906(10) 2
Cu2 N5 1.906(11) .
Cu2 N6 1.929(10) .
Cu2 N6 1.929(10) 2
N1 C8 1.316(17) .
N1 C1 1.395(18) .
N2 C17 1.386(16) .
N2 C10 1.401(17) .
N3 C19 1.370(17) .
N3 C26 1.378(17) .
N4 C35 1.381(18) .
N4 C28 1.382(18) .
N5 C61 1.345(16) .
N5 C54 1.398(15) .
N6 C70 1.402(17) .
N6 C63 1.410(15) .
C1 C2 1.420(19) .
C1 C35 1.49(2) .
C2 C7 1.400(19) .
C2 C3 1.464(19) .
C3 C4 1.36(2) .
C3 H3 0.9500 .
C4 C5 1.40(2) .
C4 H4 0.9500 .
C5 C6 1.46(2) .
C5 H5 0.9500 .
C6 C7 1.374(19) .
C6 H6 0.9500 .
C7 C8 1.508(19) .
C8 C9 1.381(19) .
C9 C10 1.395(18) .
C9 C36 1.508(19) .
C10 C11 1.450(19) .
C11 C12 1.38(2) .
C11 C16 1.418(18) .
C12 C13 1.44(2) .
C12 H12 0.9500 .
C13 C14 1.42(2) .
C13 H13 0.9500 .
C14 C15 1.38(2) .
C14 H14 0.9500 .
C15 C16 1.44(2) .
C15 H15 0.9500 .
C16 C17 1.401(19) .
C17 C18 1.416(18) .
C18 C19 1.380(19) .
C18 C42 1.504(19) .
C19 C20 1.49(2) .
C20 C25 1.358(19) .
C20 C21 1.497(16) .
C21 C22 1.356(18) .
C21 H21 0.9500 .
C22 C23 1.384(19) .
C22 H22 0.9500 .
C23 C24 1.406(18) .
C23 H23 0.9500 .
C24 C25 1.421(18) .
C24 H24 0.9500 .
C25 C26 1.449(18) .
C26 C27 1.401(18) .
C27 C28 1.398(19) .
C27 C48 1.528(19) .
C28 C29 1.47(2) .
C29 C30 1.372(19) .
C29 C34 1.461(18) .
C30 C31 1.417(19) .
C30 H30 0.9500 .
C31 C32 1.414(19) .
C31 H31 0.9500 .
C32 C33 1.34(2) .
C32 H32 0.9500 .
C33 C34 1.409(19) .
C33 H33 0.9500 .
C34 C35 1.39(2) .
C36 C41 1.345(18) .
C36 C37 1.406(18) .
C37 C38 1.402(19) .
C37 H37 0.9500 .
C38 C39 1.353(18) .
C38 H38 0.9500 .
C39 C40 1.38(2) .
C39 H39 0.9500 .
C40 C41 1.41(2) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.382(19) .
C42 C47 1.462(18) .
C43 C44 1.40(2) .
C43 H43 0.9500 .
C44 C45 1.378(19) .
C44 H44 0.9500 .
C45 C46 1.36(2) .
C45 H45 0.9500 .
C46 C47 1.38(2) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C53 1.394(18) .
C48 C49 1.402(18) .
C49 C50 1.386(19) .
C49 H49 0.9500 .
C50 C51 1.371(19) .
C50 H50 0.9500 .
C51 C52 1.36(2) .
C51 H51 0.9500 .
C52 C53 1.36(2) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C54 1.41(2) 2
C54 C55 1.429(17) .
C55 C56 1.400(18) .
C55 C60 1.421(17) .
C56 C57 1.397(18) .
C56 H56 0.9500 .
C57 C58 1.362(18) .
C57 H57 0.9500 .
C58 C59 1.403(19) .
C58 H58 0.9500 .
C59 C60 1.386(17) .
C59 H59 0.9500 .
C60 C61 1.406(18) .
C61 C62 1.456(18) .
C62 C63 1.412(17) .
C62 C72 1.491(17) .
C63 C64 1.483(18) .
C64 C65 1.425(18) .
C64 C69 1.435(18) .
C65 C66 1.374(18) .
C65 H65 0.9500 .
C66 C67 1.371(19) .
C66 H66 0.9500 .
C67 C68 1.426(18) .
C67 H67 0.9500 .
C68 C69 1.395(19) .
C68 H68 0.9500 .
C69 C70 1.426(18) .
C70 C71 1.374(16) .
C71 C70 1.374(16) 2
C71 C78 1.51(3) .
C72 C73 1.368(17) .
C72 C77 1.385(18) .
C73 C74 1.404(18) .
C73 H73 0.9500 .
C74 C75 1.421(18) .
C74 H74 0.9500 .
C75 C76 1.363(18) .
C75 H75 0.9500 .
C76 C77 1.414(18) .
C76 H76 0.9500 .
C77 H77 0.9500 .
C78 C79 1.377(17) .
C78 C79 1.378(17) 2
C79 C80 1.39(2) .
C79 H79 0.9500 .
C80 C81 1.361(18) .
C80 H80 0.9500 .
C81 C80 1.361(18) 2
C81 H81 0.9500 .
C1S Cl3S 1.68(2) .
C1S Cl2S 1.72(2) .
C1S Cl1S 1.75(2) .
C1S H1S 1.0000 .
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
N3 Cu1 N1 C8 150(4) . .
N4 Cu1 N1 C8 166.0(14) . .
N2 Cu1 N1 C8 -13.3(13) . .
N3 Cu1 N1 C1 -14(5) . .
N4 Cu1 N1 C1 2.4(10) . .
N2 Cu1 N1 C1 -177.0(10) . .
N3 Cu1 N2 C17 10.2(11) . .
N4 Cu1 N2 C17 -177(4) . .
N1 Cu1 N2 C17 -171.6(11) . .
N3 Cu1 N2 C10 177.0(12) . .
N4 Cu1 N2 C10 -11(5) . .
N1 Cu1 N2 C10 -4.9(12) . .
N4 Cu1 N3 C19 -175.1(12) . .
N2 Cu1 N3 C19 4.0(12) . .
N1 Cu1 N3 C19 -159(4) . .
N4 Cu1 N3 C26 -6.8(12) . .
N2 Cu1 N3 C26 172.4(11) . .
N1 Cu1 N3 C26 9(5) . .
N3 Cu1 N4 C35 -179.6(11) . .
N2 Cu1 N4 C35 8(5) . .
N1 Cu1 N4 C35 2.2(11) . .
N3 Cu1 N4 C28 -3.8(14) . .
N2 Cu1 N4 C28 -176(4) . .
N1 Cu1 N4 C28 178.0(14) . .
N5 Cu2 N5 C61 -177.6(15) 2 .
N6 Cu2 N5 C61 1.4(13) . .
N6 Cu2 N5 C61 175(3) 2 .
N5 Cu2 N5 C54 0.4(7) 2 .
N6 Cu2 N5 C54 179.4(10) . .
N6 Cu2 N5 C54 -7(4) 2 .
N5 Cu2 N6 C70 -175(3) 2 .
N5 Cu2 N6 C70 177.8(11) . .
N6 Cu2 N6 C70 -1.3(9) 2 .
N5 Cu2 N6 C63 6(4) 2 .
N5 Cu2 N6 C63 -1.1(10) . .
N6 Cu2 N6 C63 179.8(12) 2 .
C8 N1 C1 C2 0.7(18) . .
Cu1 N1 C1 C2 166.9(9) . .
C8 N1 C1 C35 -172.4(13) . .
Cu1 N1 C1 C35 -6.2(17) . .
N1 C1 C2 C7 -0.7(18) . .
C35 C1 C2 C7 169(2) . .
N1 C1 C2 C3 -177.5(14) . .
C35 C1 C2 C3 -8(3) . .
C7 C2 C3 C4 -1(2) . .
C1 C2 C3 C4 175.4(16) . .
C2 C3 C4 C5 2(3) . .
C3 C4 C5 C6 -4(3) . .
C4 C5 C6 C7 4(2) . .
C5 C6 C7 C2 -3(2) . .
C5 C6 C7 C8 -177.4(15) . .
C1 C2 C7 C6 -175.4(14) . .
C3 C2 C7 C6 2(2) . .
C1 C2 C7 C8 0.5(17) . .
C3 C2 C7 C8 177.7(12) . .
C1 N1 C8 C9 -175.7(14) . .
Cu1 N1 C8 C9 21(2) . .
C1 N1 C8 C7 -0.4(18) . .
Cu1 N1 C8 C7 -164.0(9) . .
C6 C7 C8 N1 175.4(16) . .
C2 C7 C8 N1 -0.1(16) . .
C6 C7 C8 C9 -10(3) . .
C2 C7 C8 C9 174.8(16) . .
N1 C8 C9 C10 -7(3) . .
C7 C8 C9 C10 178.7(14) . .
N1 C8 C9 C36 174.5(13) . .
C7 C8 C9 C36 0(2) . .
C8 C9 C10 N2 -12(2) . .
C36 C9 C10 N2 166.8(13) . .
C8 C9 C10 C11 174.3(15) . .
C36 C9 C10 C11 -7(2) . .
C17 N2 C10 C9 -175.1(13) . .
Cu1 N2 C10 C9 16(2) . .
C17 N2 C10 C11 0.1(16) . .
Cu1 N2 C10 C11 -168.4(9) . .
C9 C10 C11 C12 -10(3) . .
N2 C10 C11 C12 175.6(16) . .
C9 C10 C11 C16 176.8(15) . .
N2 C10 C11 C16 2.0(16) . .
C16 C11 C12 C13 -4(3) . .
C10 C11 C12 C13 -177.1(16) . .
C11 C12 C13 C14 6(3) . .
C12 C13 C14 C15 -4(3) . .
C13 C14 C15 C16 2(3) . .
C12 C11 C16 C17 -177.9(14) . .
C10 C11 C16 C17 -3.3(17) . .
C12 C11 C16 C15 1(2) . .
C10 C11 C16 C15 175.5(13) . .
C14 C15 C16 C17 178.8(16) . .
C14 C15 C16 C11 0(2) . .
C10 N2 C17 C16 -2.2(16) . .
Cu1 N2 C17 C16 166.6(9) . .
C10 N2 C17 C18 175.5(13) . .
Cu1 N2 C17 C18 -15.7(19) . .
C11 C16 C17 N2 3.5(17) . .
C15 C16 C17 N2 -175.1(15) . .
C11 C16 C17 C18 -174.0(14) . .
C15 C16 C17 C18 7(3) . .
N2 C17 C18 C19 6(2) . .
C16 C17 C18 C19 -177.2(15) . .
N2 C17 C18 C42 -167.3(12) . .
C16 C17 C18 C42 10(2) . .
C26 N3 C19 C18 176.0(13) . .
Cu1 N3 C19 C18 -14(2) . .
C26 N3 C19 C20 -0.2(16) . .
Cu1 N3 C19 C20 170.0(9) . .
C17 C18 C19 N3 10(2) . .
C42 C18 C19 N3 -177.2(13) . .
C17 C18 C19 C20 -174.2(14) . .
C42 C18 C19 C20 -2(2) . .
N3 C19 C20 C25 -0.6(17) . .
C18 C19 C20 C25 -176.6(15) . .
N3 C19 C20 C21 -174.2(12) . .
C18 C19 C20 C21 10(3) . .
C25 C20 C21 C22 7.4(17) . .
C19 C20 C21 C22 -179.8(14) . .
C20 C21 C22 C23 -4.6(18) . .
C21 C22 C23 C24 -1(2) . .
C22 C23 C24 C25 4(2) . .
C19 C20 C25 C24 -179.4(13) . .
C21 C20 C25 C24 -5(2) . .
C19 C20 C25 C26 1.1(16) . .
C21 C20 C25 C26 175.5(11) . .
C23 C24 C25 C20 -1(2) . .
C23 C24 C25 C26 178.7(14) . .
C19 N3 C26 C27 -175.1(13) . .
Cu1 N3 C26 C27 15(2) . .
C19 N3 C26 C25 0.8(16) . .
Cu1 N3 C26 C25 -169.1(9) . .
C20 C25 C26 N3 -1.3(16) . .
C24 C25 C26 N3 179.3(13) . .
C20 C25 C26 C27 174.7(14) . .
C24 C25 C26 C27 -5(2) . .
N3 C26 C27 C28 -12(2) . .
C25 C26 C27 C28 172.9(14) . .
N3 C26 C27 C48 174.7(13) . .
C25 C26 C27 C48 -1(2) . .
C35 N4 C28 C27 -177.1(14) . .
Cu1 N4 C28 C27 7(2) . .
C35 N4 C28 C29 5.2(17) . .
Cu1 N4 C28 C29 -170.8(9) . .
C26 C27 C28 N4 1(2) . .
C48 C27 C28 N4 174.7(13) . .
C26 C27 C28 C29 177.7(14) . .
C48 C27 C28 C29 -8(2) . .
N4 C28 C29 C30 179.3(16) . .
C27 C28 C29 C30 2(3) . .
N4 C28 C29 C34 -4.9(16) . .
C27 C28 C29 C34 177.7(16) . .
C34 C29 C30 C31 1(2) . .
C28 C29 C30 C31 176.0(15) . .
C29 C30 C31 C32 1(2) . .
C30 C31 C32 C33 -2(2) . .
C31 C32 C33 C34 1(2) . .
C32 C33 C34 C35 178.9(16) . .
C32 C33 C34 C29 1(2) . .
C30 C29 C34 C35 179.7(14) . .
C28 C29 C34 C35 3.1(17) . .
C30 C29 C34 C33 -2(2) . .
C28 C29 C34 C33 -178.9(13) . .
C28 N4 C35 C34 -3.2(18) . .
Cu1 N4 C35 C34 173.4(10) . .
C28 N4 C35 C1 177.5(13) . .
Cu1 N4 C35 C1 -5.9(17) . .
C33 C34 C35 N4 -177.8(15) . .
C29 C34 C35 N4 -0.1(18) . .
C33 C34 C35 C1 1(4) . .
C29 C34 C35 C1 178.8(19) . .
N1 C1 C35 N4 7.7(19) . .
C2 C1 C35 N4 -161(2) . .
N1 C1 C35 C34 -171.3(19) . .
C2 C1 C35 C34 20(4) . .
C8 C9 C36 C41 93.0(19) . .
C10 C9 C36 C41 -85.5(19) . .
C8 C9 C36 C37 -80.1(18) . .
C10 C9 C36 C37 101.4(17) . .
C41 C36 C37 C38 -1(2) . .
C9 C36 C37 C38 172.5(13) . .
C36 C37 C38 C39 -1(2) . .
C37 C38 C39 C40 3(2) . .
C38 C39 C40 C41 -5(2) . .
C37 C36 C41 C40 -1(2) . .
C9 C36 C41 C40 -173.6(14) . .
C39 C40 C41 C36 3(2) . .
C19 C18 C42 C43 -96.4(19) . .
C17 C18 C42 C43 77.1(19) . .
C19 C18 C42 C47 80.5(19) . .
C17 C18 C42 C47 -105.9(16) . .
C47 C42 C43 C44 2(2) . .
C18 C42 C43 C44 179.3(15) . .
C42 C43 C44 C45 1(3) . .
C43 C44 C45 C46 -3(3) . .
C44 C45 C46 C47 2(3) . .
C45 C46 C47 C42 1(3) . .
C43 C42 C47 C46 -3(2) . .
C18 C42 C47 C46 -179.9(15) . .
C28 C27 C48 C53 -79.6(18) . .
C26 C27 C48 C53 94.6(18) . .
C28 C27 C48 C49 99.1(16) . .
C26 C27 C48 C49 -86.7(18) . .
C53 C48 C49 C50 3(2) . .
C27 C48 C49 C50 -175.6(13) . .
C48 C49 C50 C51 -3(2) . .
C49 C50 C51 C52 1(2) . .
C50 C51 C52 C53 2(3) . .
C51 C52 C53 C48 -2(3) . .
C49 C48 C53 C52 -1(2) . .
C27 C48 C53 C52 178.1(14) . .
C61 N5 C54 C54 177.3(13) . 2
Cu2 N5 C54 C54 -1.2(18) . 2
C61 N5 C54 C55 -0.8(15) . .
Cu2 N5 C54 C55 -179.3(8) . .
N5 C54 C55 C56 179.6(14) . .
C54 C54 C55 C56 2(3) 2 .
N5 C54 C55 C60 1.2(15) . .
C54 C54 C55 C60 -176(2) 2 .
C60 C55 C56 C57 0(2) . .
C54 C55 C56 C57 -177.8(14) . .
C55 C56 C57 C58 2(2) . .
C56 C57 C58 C59 -3(2) . .
C57 C58 C59 C60 1(2) . .
C58 C59 C60 C61 178.1(16) . .
C58 C59 C60 C55 1(2) . .
C56 C55 C60 C59 -2(2) . .
C54 C55 C60 C59 176.6(12) . .
C56 C55 C60 C61 -179.7(13) . .
C54 C55 C60 C61 -1.1(15) . .
C54 N5 C61 C60 0.1(16) . .
Cu2 N5 C61 C60 178.3(9) . .
C54 N5 C61 C62 -179.1(12) . .
Cu2 N5 C61 C62 -1(2) . .
C59 C60 C61 N5 -176.3(15) . .
C55 C60 C61 N5 0.6(16) . .
C59 C60 C61 C62 3(3) . .
C55 C60 C61 C62 179.8(14) . .
N5 C61 C62 C63 0(2) . .
C60 C61 C62 C63 -179.2(14) . .
N5 C61 C62 C72 177.3(12) . .
C60 C61 C62 C72 -2(2) . .
C70 N6 C63 C62 -178.4(13) . .
Cu2 N6 C63 C62 0.7(19) . .
C70 N6 C63 C64 0.5(14) . .
Cu2 N6 C63 C64 179.6(8) . .
C61 C62 C63 N6 0(2) . .
C72 C62 C63 N6 -177.0(12) . .
C61 C62 C63 C64 -178.6(13) . .
C72 C62 C63 C64 4(2) . .
N6 C63 C64 C65 -176.6(13) . .
C62 C63 C64 C65 2(2) . .
N6 C63 C64 C69 -0.8(15) . .
C62 C63 C64 C69 178.2(13) . .
C69 C64 C65 C66 -3(2) . .
C63 C64 C65 C66 172.2(14) . .
C64 C65 C66 C67 5(2) . .
C65 C66 C67 C68 -3(2) . .
C66 C67 C68 C69 0(2) . .
C67 C68 C69 C70 -174.3(15) . .
C67 C68 C69 C64 2(2) . .
C65 C64 C69 C68 0(2) . .
C63 C64 C69 C68 -176.4(13) . .
C65 C64 C69 C70 177.0(12) . .
C63 C64 C69 C70 0.7(16) . .
C63 N6 C70 C71 -178.3(10) . .
Cu2 N6 C70 C71 2.6(18) . .
C63 N6 C70 C69 -0.1(16) . .
Cu2 N6 C70 C69 -179.2(9) . .
C68 C69 C70 C71 -6(3) . .
C64 C69 C70 C71 177.6(12) . .
C68 C69 C70 N6 176.0(17) . .
C64 C69 C70 N6 -0.4(17) . .
N6 C70 C71 C70 -1.4(9) . 2
C69 C70 C71 C70 -179.2(17) . 2
N6 C70 C71 C78 178.6(9) . .
C69 C70 C71 C78 0.8(17) . .
C63 C62 C72 C73 82.0(19) . .
C61 C62 C72 C73 -95.4(17) . .
C63 C62 C72 C77 -97.8(17) . .
C61 C62 C72 C77 84.8(17) . .
C77 C72 C73 C74 -4(2) . .
C62 C72 C73 C74 176.4(14) . .
C72 C73 C74 C75 1(2) . .
C73 C74 C75 C76 -1(2) . .
C74 C75 C76 C77 3(2) . .
C73 C72 C77 C76 6(2) . .
C62 C72 C77 C76 -174.0(14) . .
C75 C76 C77 C72 -6(2) . .
C70 C71 C78 C79 -91.4(9) 2 .
C70 C71 C78 C79 88.6(9) . .
C70 C71 C78 C79 88.6(9) 2 2
C70 C71 C78 C79 -91.4(9) . 2
C79 C78 C79 C80 -1.3(11) 2 .
C71 C78 C79 C80 178.7(11) . .
C78 C79 C80 C81 3(2) . .
C79 C80 C81 C80 -1.2(10) . 2
