#------------------------------------------------------------------------------
#$Date: 2019-05-13 10:49:06 +0300 (Mon, 13 May 2019) $
#$Revision: 215051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/27/1512786.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_1512786
loop_
_publ_author_name
'Hassan Hosseini-Monfared'
'Hannaneh Falakian'
'Rahman Bikas'
'Peter Mayer'
_publ_section_title
;
 Intramolecular hydrogen bond effect on keto-enolization of aroylhydrazone
 in copper(II) complexes
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              526
_journal_page_last               534
_journal_paper_doi               10.1016/j.ica.2012.08.022
_journal_volume                  394
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_sum            'C18 H13 Cu N5 O7'
_chemical_formula_weight         474.871
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.5965(19)
_cell_angle_beta                 106.734(2)
_cell_angle_gamma                107.0989(19)
_cell_formula_units_Z            6
_cell_length_a                   13.1801(5)
_cell_length_b                   15.1750(6)
_cell_length_c                   16.0452(6)
_cell_measurement_temperature    173
_cell_volume                     2686.3(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.278
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1446
_cod_data_source_file            ICA-2013-394-526-534-3.cif
_cod_data_source_block           on319
_cod_depositor_comments
;

2019-04-29
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            1
_cod_database_code               1512786
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu1 Cu Uani 0.72209 0.47418 -0.24745 1.000 0.0277
Cu2 Cu Uani 0.93179 0.82113 0.26978 1.000 0.0273
O1 O Uani 0.76052 0.44415 -0.13225 1.000 0.0298
O2 O Uani 1.03886 0.68873 0.10741 1.000 0.0371
O3 O Uani 1.11935 0.76237 0.29794 1.000 0.0581
O4 O Uani 1.20336 0.66312 0.32093 1.000 0.0621
O5 O Uani 0.51046 0.44358 -0.28437 1.000 0.0542
O6 O Uani 0.59037 0.34876 -0.33931 1.000 0.0371
O7 O Uani 0.40260 0.29645 -0.40112 1.000 0.0514
O8 O Uani 0.89751 0.85179 0.15694 1.000 0.0294
O9 O Uani 0.60768 0.62186 -0.08602 1.000 0.0393
O10 O Uani 0.53562 0.61641 -0.32694 1.000 0.0713
O11 O Uani 0.43527 0.62809 -0.23999 1.000 0.0690
O12 O Uani 1.07485 0.94009 0.35034 1.000 0.0359
O13 O Uani 1.12923 1.09717 0.43876 1.000 0.0648
O14 O Uani 0.94868 0.99176 0.38388 1.000 0.0554
N1 N Uani 0.73124 0.54709 -0.33321 1.000 0.0279
N2 N Uani 0.84913 0.59997 -0.15841 1.000 0.0260
N3 N Uani 0.89960 0.60790 -0.06681 1.000 0.0274
N4 N Uani 1.11991 0.67714 0.27619 1.000 0.0484
N5 N Uani 0.49711 0.36266 -0.34226 1.000 0.0367
N6 N Uani 0.91970 0.74956 0.35571 1.000 0.0289
N7 N Uani 0.80060 0.69730 0.18068 1.000 0.0250
N8 N Uani 0.75006 0.69162 0.08996 1.000 0.0260
N9 N Uani 0.52847 0.65279 -0.24984 1.000 0.0571
N10 N Uani 1.05109 1.01421 0.39340 1.000 0.0422
C1 C Uani 0.66312 0.51477 -0.42509 1.000 0.0305
C2 C Uani 0.67029 0.57754 -0.47348 1.000 0.0318
C3 C Uani 0.75122 0.67598 -0.42564 1.000 0.0310
C4 C Uani 0.82493 0.71000 -0.33027 1.000 0.0271
C5 C Uani 0.81240 0.64441 -0.28587 1.000 0.0257
C6 C Uani 0.88245 0.67184 -0.18455 1.000 0.0244
C7 C Uani 0.98071 0.77249 -0.12120 1.000 0.0293
C8 C Uani 0.84530 0.52129 -0.06294 1.000 0.0255
C9 C Uani 0.89013 0.51703 0.03210 1.000 0.0247
C10 C Uani 0.98423 0.60198 0.11250 1.000 0.0264
C11 C Uani 1.02197 0.59265 0.19816 1.000 0.0270
C12 C Uani 0.96890 0.50469 0.21200 1.000 0.0247
C13 C Uani 0.99983 0.49568 0.30020 1.000 0.0313
C14 C Uani 0.93782 0.41031 0.30735 1.000 0.0392
C15 C Uani 0.84240 0.32870 0.22726 1.000 0.0380
C16 C Uani 0.81269 0.33439 0.14139 1.000 0.0316
C17 C Uani 0.87272 0.42165 0.13066 1.000 0.0257
C18 C Uani 0.83879 0.43108 0.04285 1.000 0.0230
C19 C Uani 0.99028 0.78027 0.44749 1.000 0.0336
C20 C Uani 0.97912 0.71734 0.49542 1.000 0.0367
C21 C Uani 0.89200 0.62210 0.44832 1.000 0.0339
C22 C Uani 0.81567 0.59025 0.35492 1.000 0.0313
C23 C Uani 0.83279 0.65486 0.30933 1.000 0.0266
C24 C Uani 0.76137 0.62819 0.20851 1.000 0.0240
C25 C Uani 0.65757 0.53156 0.14933 1.000 0.0315
C26 C Uani 0.80907 0.77797 0.08684 1.000 0.0247
C27 C Uani 0.76640 0.78843 -0.00427 1.000 0.0254
C28 C Uani 0.66765 0.71055 -0.08726 1.000 0.0302
C29 C Uani 0.63428 0.72676 -0.16902 1.000 0.0280
C30 C Uani 0.69456 0.81478 -0.17751 1.000 0.0272
C31 C Uani 0.66663 0.83135 -0.26278 1.000 0.0339
C32 C Uani 0.73351 0.91751 -0.26497 1.000 0.0375
C33 C Uani 0.82859 0.99475 -0.18311 1.000 0.0361
C34 C Uani 0.85519 0.98341 -0.09965 1.000 0.0313
C35 C Uani 0.79011 0.89259 -0.09454 1.000 0.0264
C36 C Uani 0.82187 0.87739 -0.01019 1.000 0.0253
Cu3 Cu Uani 0.60508 0.11827 0.30167 1.000 0.0255
O15 O Uani 0.56664 0.14919 0.18901 1.000 0.0274
O16 O Uani 0.27273 -0.08115 -0.05006 1.000 0.0298
O17 O Uani 0.10433 -0.08399 -0.20999 1.000 0.0443
O18 O Uani 0.20997 -0.09870 -0.29047 1.000 0.0387
O19 O Uani 0.74187 0.24294 0.38710 1.000 0.0355
O20 O Uani 0.60830 0.27926 0.42064 1.000 0.0717
O21 O Uani 0.78564 0.39551 0.47992 1.000 0.0674
N11 N Uani 0.59847 0.04315 0.38573 1.000 0.0272
N12 N Uani 0.46860 -0.00368 0.21420 1.000 0.0220
N13 N Uani 0.41562 -0.00820 0.12477 1.000 0.0246
N14 N Uani 0.19775 -0.05945 -0.21744 1.000 0.0312
N15 N Uani 0.71131 0.30984 0.43045 1.000 0.0484
C37 C Uani 0.67394 0.06949 0.47359 1.000 0.0338
C38 C Uani 0.66358 0.00677 0.52122 1.000 0.0397
C39 C Uani 0.57187 -0.08619 0.47651 1.000 0.0383
C40 C Uani 0.49126 -0.11313 0.38603 1.000 0.0308
C41 C Uani 0.50682 -0.04825 0.34175 1.000 0.0250
C42 C Uani 0.43014 -0.07208 0.24291 1.000 0.0235
C43 C Uani 0.32124 -0.16614 0.18607 1.000 0.0332
C44 C Uani 0.47657 0.07666 0.12013 1.000 0.0225
C45 C Uani 0.43317 0.08573 0.02874 1.000 0.0231
C46 C Uani 0.33302 0.00621 -0.05300 1.000 0.0240
C47 C Uani 0.30027 0.02007 -0.13550 1.000 0.0245
C48 C Uani 0.35831 0.10901 -0.14591 1.000 0.0241
C49 C Uani 0.32356 0.12454 -0.23070 1.000 0.0282
C50 C Uani 0.38456 0.21404 -0.23338 1.000 0.0331
C51 C Uani 0.48045 0.29183 -0.15277 1.000 0.0353
C52 C Uani 0.51393 0.27912 -0.06985 1.000 0.0288
C53 C Uani 0.45452 0.18765 -0.06369 1.000 0.0239
C54 C Uani 0.48820 0.17302 0.02087 1.000 0.0249
H1 H Uiso 0.60796 0.44661 -0.45843 1.000 0.0366
H2 H Uiso 1.00266 0.68748 0.05429 1.000 0.0556
H2A H Uiso 0.62009 0.55288 -0.53860 1.000 0.0382
H3 H Uiso 0.75686 0.72035 -0.45720 1.000 0.0372
H4 H Uiso 0.88270 0.77715 -0.29656 1.000 0.0325
H7A H Uiso 1.04616 0.77811 -0.13981 1.000 0.0439
H7B H Uiso 0.95539 0.82582 -0.12721 1.000 0.0439
H7C H Uiso 1.00498 0.77952 -0.05503 1.000 0.0439
H9 H Uiso 0.64207 0.61983 -0.03411 1.000 0.0589
H13 H Uiso 1.06391 0.54908 0.35474 1.000 0.0375
H14 H Uiso 0.95919 0.40567 0.36725 1.000 0.0471
H15 H Uiso 0.79964 0.27049 0.23376 1.000 0.0455
H16A H Uiso 0.75038 0.27875 0.08739 1.000 0.0379
H18 H Uiso 0.77734 0.37497 -0.01130 1.000 0.0276
H19 H Uiso 1.04937 0.84689 0.48034 1.000 0.0403
H20 H Uiso 1.03092 0.73988 0.55970 1.000 0.0441
H21 H Uiso 0.88387 0.57772 0.47977 1.000 0.0407
H22 H Uiso 0.75294 0.52549 0.32285 1.000 0.0375
H25A H Uiso 0.62651 0.52582 0.08377 1.000 0.0473
H25B H Uiso 0.67936 0.47529 0.15016 1.000 0.0473
H25C H Uiso 0.59825 0.52974 0.17498 1.000 0.0473
H31 H Uiso 0.60082 0.78189 -0.31852 1.000 0.0406
H32 H Uiso 0.71549 0.92566 -0.32328 1.000 0.0450
H33 H Uiso 0.87383 1.05439 -0.18621 1.000 0.0434
H34 H Uiso 0.91783 1.03643 -0.04386 1.000 0.0375
H36 H Uiso 0.88444 0.93084 0.04534 1.000 0.0303
H16 H Uiso 0.30335 -0.07976 0.00429 1.000 0.0447
H37 H Uiso 0.73731 0.13385 0.50468 1.000 0.0405
H38 H Uiso 0.71894 0.02759 0.58383 1.000 0.0476
H39 H Uiso 0.56379 -0.13137 0.50714 1.000 0.0459
H40 H Uiso 0.42569 -0.17609 0.35490 1.000 0.0369
H43A H Uiso 0.28575 -0.16980 0.12178 1.000 0.0498
H43B H Uiso 0.26691 -0.16554 0.21679 1.000 0.0498
H43C H Uiso 0.33957 -0.22487 0.18233 1.000 0.0498
H49 H Uiso 0.25822 0.07331 -0.28578 1.000 0.0338
H50 H Uiso 0.36121 0.22324 -0.29095 1.000 0.0398
H51 H Uiso 0.52168 0.35284 -0.15597 1.000 0.0423
H52 H Uiso 0.57807 0.33224 -0.01515 1.000 0.0346
H54 H Uiso 0.55237 0.22631 0.07542 1.000 0.0299
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
O1 Cu1 O5 99.80 . . yes
O1 Cu1 O6 100.92 . . yes
O1 Cu1 N1 160.59 . . yes
O1 Cu1 N2 80.37 . . yes
O1 Cu1 O4 86.71 . 2_765 yes
O5 Cu1 O6 55.53 . . yes
O5 Cu1 N1 92.15 . . yes
O5 Cu1 N2 123.10 . . yes
O4 Cu1 O5 125.32 2_765 . yes
O6 Cu1 N1 98.45 . . yes
O6 Cu1 N2 178.19 . . yes
O4 Cu1 O6 69.87 2_765 . yes
N1 Cu1 N2 80.29 . . yes
O4 Cu1 N1 98.86 2_765 . yes
O4 Cu1 N2 111.56 2_765 . yes
O3 Cu2 O8 110.96 . . yes
O3 Cu2 O12 71.37 . . yes
O3 Cu2 O14 122.38 . . yes
O3 Cu2 N6 74.85 . . yes
O3 Cu2 N7 102.88 . . yes
O8 Cu2 O12 96.94 . . yes
O8 Cu2 O14 95.01 . . yes
O8 Cu2 N6 161.23 . . yes
O8 Cu2 N7 80.63 . . yes
O12 Cu2 O14 54.59 . . yes
O12 Cu2 N6 101.81 . . yes
O12 Cu2 N7 172.61 . . yes
O14 Cu2 N6 96.46 . . yes
O14 Cu2 N7 132.39 . . yes
N6 Cu2 N7 80.67 . . yes
O18 Cu3 O19 69.93 2_655 . yes
O20 Cu3 N11 94.66 . . yes
O20 Cu3 N12 125.94 . . yes
O18 Cu3 O20 123.73 2_655 . yes
N11 Cu3 N12 80.45 . . yes
O18 Cu3 N11 92.23 2_655 . yes
O18 Cu3 N12 110.29 2_655 . yes
O19 Cu3 N11 101.24 . . yes
O15 Cu3 O19 98.11 . . yes
O15 Cu3 O20 97.41 . . yes
O15 Cu3 N11 160.64 . . yes
O15 Cu3 N12 80.21 . . yes
O15 Cu3 O18 93.58 . 2_655 yes
O19 Cu3 O20 53.95 . . yes
O19 Cu3 N12 178.30 . . yes
Cu1 O1 C8 109.17 . . yes
Cu2 O3 N4 130.49 . . yes
Cu1 O4 N4 125.70 2_765 . yes
Cu1 O5 N5 80.36 . . yes
Cu1 O6 N5 107.04 . . yes
Cu2 O8 C26 110.31 . . yes
Cu2 O12 N10 109.41 . . yes
Cu2 O14 N10 79.34 . . yes
C10 O2 H2 109.00 . . no
C28 O9 H9 109.00 . . no
Cu3 O15 C44 110.72 . . yes
Cu3 O18 N14 126.99 2_655 . yes
Cu3 O19 N15 109.89 . . yes
Cu3 O20 N15 79.37 . . yes
C46 O16 H16 109.00 . . no
C1 N1 C5 118.89 . . yes
Cu1 N1 C1 128.17 . . yes
Cu1 N1 C5 112.67 . . yes
Cu1 N2 C6 120.30 . . yes
Cu1 N2 N3 116.44 . . yes
N3 N2 C6 123.26 . . yes
N2 N3 C8 108.45 . . yes
O3 N4 O4 121.44 . . yes
O4 N4 C11 118.96 . . yes
O3 N4 C11 119.60 . . yes
O6 N5 O7 119.03 . . yes
O5 N5 O7 124.16 . . yes
O5 N5 O6 116.81 . . yes
Cu2 N6 C23 112.44 . . yes
C19 N6 C23 119.05 . . yes
Cu2 N6 C19 128.28 . . yes
Cu2 N7 C24 119.85 . . yes
N8 N7 C24 123.95 . . yes
Cu2 N7 N8 116.09 . . yes
N7 N8 C26 108.27 . . yes
O10 N9 C29 117.59 . . yes
O10 N9 O11 122.92 . . yes
O11 N9 C29 119.49 . . yes
O12 N10 O14 116.17 . . yes
O12 N10 O13 118.20 . . yes
O13 N10 O14 125.62 . . yes
C37 N11 C41 118.80 . . yes
Cu3 N11 C37 128.39 . . yes
Cu3 N11 C41 112.70 . . yes
N13 N12 C42 124.25 . . yes
Cu3 N12 N13 116.12 . . yes
Cu3 N12 C42 119.56 . . yes
N12 N13 C44 108.42 . . yes
O18 N14 C47 117.88 . . yes
O17 N14 O18 123.67 . . yes
O17 N14 C47 118.46 . . yes
O19 N15 O20 116.09 . . yes
O19 N15 O21 118.14 . . yes
O20 N15 O21 125.70 . . yes
N1 C1 C2 122.20 . . yes
C1 C2 C3 119.00 . . no
C2 C3 C4 119.37 . . no
C3 C4 C5 118.84 . . no
C4 C5 C6 124.19 . . no
N1 C5 C6 114.14 . . yes
N1 C5 C4 121.66 . . yes
N2 C6 C7 124.65 . . yes
C5 C6 C7 122.97 . . no
N2 C6 C5 112.38 . . yes
O1 C8 C9 119.13 . . yes
N3 C8 C9 115.30 . . yes
O1 C8 N3 125.57 . . yes
C8 C9 C18 119.31 . . no
C10 C9 C18 119.34 . . no
C8 C9 C10 121.34 . . no
C9 C10 C11 118.33 . . no
O2 C10 C11 118.91 . . yes
O2 C10 C9 122.74 . . yes
C10 C11 C12 123.57 . . no
N4 C11 C12 119.31 . . yes
N4 C11 C10 117.11 . . yes
C13 C12 C17 118.30 . . no
C11 C12 C17 116.77 . . no
C11 C12 C13 124.84 . . no
C12 C13 C14 120.28 . . no
C13 C14 C15 121.42 . . no
C14 C15 C16 119.48 . . no
C15 C16 C17 121.23 . . no
C16 C17 C18 121.96 . . no
C12 C17 C18 118.76 . . no
C12 C17 C16 119.25 . . no
C9 C18 C17 123.13 . . no
N6 C19 C20 121.88 . . yes
C19 C20 C21 118.79 . . no
C20 C21 C22 120.27 . . no
C21 C22 C23 118.64 . . no
N6 C23 C22 121.29 . . yes
C22 C23 C24 124.00 . . no
N6 C23 C24 114.71 . . yes
N7 C24 C25 125.79 . . yes
C23 C24 C25 122.09 . . no
N7 C24 C23 112.12 . . yes
O8 C26 N8 124.69 . . yes
O8 C26 C27 118.45 . . yes
N8 C26 C27 116.84 . . yes
C26 C27 C28 123.07 . . no
C26 C27 C36 119.09 . . no
C28 C27 C36 117.83 . . no
O9 C28 C29 119.89 . . yes
C27 C28 C29 119.10 . . no
O9 C28 C27 121.01 . . yes
C28 C29 C30 123.47 . . no
N9 C29 C28 119.30 . . yes
N9 C29 C30 117.14 . . yes
C29 C30 C31 124.88 . . no
C29 C30 C35 117.09 . . no
C31 C30 C35 118.02 . . no
C30 C31 C32 120.52 . . no
C31 C32 C33 121.69 . . no
C32 C33 C34 119.48 . . no
C33 C34 C35 120.90 . . no
C30 C35 C34 119.29 . . no
C30 C35 C36 119.37 . . no
C34 C35 C36 121.28 . . no
C27 C36 C35 122.96 . . no
N1 C1 H1 119.00 . . no
C2 C1 H1 119.00 . . no
C1 C2 H2A 121.00 . . no
C3 C2 H2A 121.00 . . no
C4 C3 H3 120.00 . . no
C2 C3 H3 120.00 . . no
C5 C4 H4 121.00 . . no
C3 C4 H4 121.00 . . no
C6 C7 H7A 109.00 . . no
C6 C7 H7C 109.00 . . no
H7A C7 H7B 109.00 . . no
C6 C7 H7B 109.00 . . no
H7B C7 H7C 109.00 . . no
H7A C7 H7C 109.00 . . no
C12 C13 H13 120.00 . . no
C14 C13 H13 120.00 . . no
C13 C14 H14 119.00 . . no
C15 C14 H14 119.00 . . no
C16 C15 H15 120.00 . . no
C14 C15 H15 120.00 . . no
C17 C16 H16A 119.00 . . no
C15 C16 H16A 119.00 . . no
C17 C18 H18 118.00 . . no
C9 C18 H18 118.00 . . no
N6 C19 H19 119.00 . . no
C20 C19 H19 119.00 . . no
C21 C20 H20 121.00 . . no
C19 C20 H20 121.00 . . no
C20 C21 H21 120.00 . . no
C22 C21 H21 120.00 . . no
C23 C22 H22 121.00 . . no
C21 C22 H22 121.00 . . no
C24 C25 H25A 109.00 . . no
C24 C25 H25C 109.00 . . no
H25A C25 H25B 109.00 . . no
H25B C25 H25C 109.00 . . no
C24 C25 H25B 109.00 . . no
H25A C25 H25C 109.00 . . no
C32 C31 H31 120.00 . . no
C30 C31 H31 120.00 . . no
C31 C32 H32 119.00 . . no
C33 C32 H32 119.00 . . no
C34 C33 H33 120.00 . . no
C32 C33 H33 120.00 . . no
C35 C34 H34 120.00 . . no
C33 C34 H34 120.00 . . no
C27 C36 H36 119.00 . . no
C35 C36 H36 119.00 . . no
N11 C37 C38 122.50 . . yes
C37 C38 C39 118.85 . . no
C38 C39 C40 119.01 . . no
C39 C40 C41 119.53 . . no
N11 C41 C42 114.71 . . yes
C40 C41 C42 123.98 . . no
N11 C41 C40 121.27 . . yes
N12 C42 C41 112.40 . . yes
C41 C42 C43 122.04 . . no
N12 C42 C43 125.56 . . yes
O15 C44 N13 124.52 . . yes
N13 C44 C45 116.49 . . yes
O15 C44 C45 118.98 . . yes
C44 C45 C46 122.26 . . no
C44 C45 C54 119.35 . . no
C46 C45 C54 118.38 . . no
O16 C46 C45 121.79 . . yes
O16 C46 C47 119.81 . . yes
C45 C46 C47 118.39 . . no
N14 C47 C48 117.58 . . yes
C46 C47 C48 124.06 . . no
N14 C47 C46 118.34 . . yes
C47 C48 C49 124.32 . . no
C49 C48 C53 119.02 . . no
C47 C48 C53 116.62 . . no
C48 C49 C50 120.03 . . no
C49 C50 C51 121.37 . . no
C50 C51 C52 119.51 . . no
C51 C52 C53 121.27 . . no
C48 C53 C52 118.79 . . no
C52 C53 C54 122.05 . . no
C48 C53 C54 119.16 . . no
C45 C54 C53 123.33 . . no
N11 C37 H37 119.00 . . no
C38 C37 H37 119.00 . . no
C37 C38 H38 121.00 . . no
C39 C38 H38 121.00 . . no
C38 C39 H39 120.00 . . no
C40 C39 H39 120.00 . . no
C39 C40 H40 120.00 . . no
C41 C40 H40 120.00 . . no
C42 C43 H43A 109.00 . . no
C42 C43 H43B 109.00 . . no
C42 C43 H43C 109.00 . . no
H43A C43 H43B 109.00 . . no
H43A C43 H43C 109.00 . . no
H43B C43 H43C 109.00 . . no
C48 C49 H49 120.00 . . no
C50 C49 H49 120.00 . . no
C49 C50 H50 119.00 . . no
C51 C50 H50 119.00 . . no
C50 C51 H51 120.00 . . no
C52 C51 H51 120.00 . . no
C51 C52 H52 119.00 . . no
C53 C52 H52 119.00 . . no
C45 C54 H54 118.00 . . no
C53 C54 H54 118.00 . . no
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 O1 1.9896 . yes
Cu1 O5 2.5450 . yes
Cu1 O6 1.9467 . yes
Cu1 N1 2.0047 . yes
Cu1 N2 1.9166 . yes
Cu1 O4 2.6766 2_765 yes
Cu2 O3 2.8273 . yes
Cu2 O8 1.9575 . yes
Cu2 O12 1.9357 . yes
Cu2 O14 2.6124 . yes
Cu2 N6 1.9965 . yes
Cu2 N7 1.9225 . yes
Cu3 O18 2.5904 2_655 yes
Cu3 O19 1.9489 . yes
Cu3 O20 2.6158 . yes
Cu3 O15 1.9600 . yes
Cu3 N12 1.9326 . yes
Cu3 N11 2.0034 . yes
O1 C8 1.2756 . yes
O2 C10 1.3401 . yes
O3 N4 1.2425 . yes
O4 N4 1.2411 . yes
O5 N5 1.2366 . yes
O6 N5 1.2970 . yes
O7 N5 1.2237 . yes
O8 C26 1.2791 . yes
O9 C28 1.3547 . yes
O10 N9 1.2455 . yes
O11 N9 1.2448 . yes
O12 N10 1.3146 . yes
O13 N10 1.2074 . yes
O14 N10 1.2420 . yes
O2 H2 0.8400 . no
O9 H9 0.8400 . no
O15 C44 1.2741 . yes
O16 C46 1.3525 . yes
O17 N14 1.2287 . yes
O18 N14 1.2329 . yes
O19 N15 1.2943 . yes
O20 N15 1.2442 . yes
O21 N15 1.2222 . yes
O16 H16 0.8400 . no
N1 C5 1.3654 . yes
N1 C1 1.3363 . yes
N2 N3 1.3805 . yes
N2 C6 1.2821 . yes
N3 C8 1.3276 . yes
N4 C11 1.4341 . yes
N6 C23 1.3643 . yes
N6 C19 1.3473 . yes
N7 N8 1.3807 . yes
N7 C24 1.2838 . yes
N8 C26 1.3361 . yes
N9 C29 1.4467 . yes
N11 C37 1.3316 . yes
N11 C41 1.3586 . yes
N12 N13 1.3748 . yes
N12 C42 1.2825 . yes
N13 C44 1.3379 . yes
N14 C47 1.4568 . yes
C1 C2 1.3895 . no
C2 C3 1.3766 . no
C3 C4 1.3962 . no
C4 C5 1.3791 . no
C5 C6 1.4804 . no
C6 C7 1.4950 . no
C8 C9 1.4961 . no
C9 C18 1.3660 . no
C9 C10 1.4328 . no
C10 C11 1.3840 . no
C11 C12 1.4247 . no
C12 C13 1.4136 . no
C12 C17 1.4376 . no
C13 C14 1.3696 . no
C14 C15 1.4181 . no
C15 C16 1.3551 . no
C16 C17 1.4149 . no
C17 C18 1.4125 . no
C19 C20 1.3882 . no
C20 C21 1.3708 . no
C21 C22 1.3869 . no
C22 C23 1.3864 . no
C23 C24 1.4806 . no
C24 C25 1.4834 . no
C26 C27 1.4800 . no
C27 C36 1.3780 . no
C27 C28 1.4361 . no
C28 C29 1.3750 . no
C29 C30 1.4057 . no
C30 C31 1.4253 . no
C30 C35 1.4194 . no
C31 C32 1.3617 . no
C32 C33 1.4065 . no
C33 C34 1.3576 . no
C34 C35 1.4324 . no
C35 C36 1.4031 . no
C1 H1 0.9500 . no
C2 H2A 0.9500 . no
C3 H3 0.9500 . no
C4 H4 0.9500 . no
C7 H7A 0.9800 . no
C7 H7B 0.9800 . no
C7 H7C 0.9800 . no
C13 H13 0.9500 . no
C14 H14 0.9500 . no
C15 H15 0.9500 . no
C16 H16A 0.9500 . no
C18 H18 0.9500 . no
C19 H19 0.9500 . no
C20 H20 0.9500 . no
C21 H21 0.9500 . no
C22 H22 0.9500 . no
C25 H25B 0.9800 . no
C25 H25C 0.9800 . no
C25 H25A 0.9800 . no
C31 H31 0.9500 . no
C32 H32 0.9500 . no
C33 H33 0.9500 . no
C34 H34 0.9500 . no
C36 H36 0.9500 . no
C37 C38 1.3812 . no
C38 C39 1.3732 . no
C39 C40 1.3859 . no
C40 C41 1.3714 . no
C41 C42 1.4839 . no
C42 C43 1.4923 . no
C44 C45 1.4749 . no
C45 C46 1.4426 . no
C45 C54 1.3712 . no
C46 C47 1.3660 . no
C47 C48 1.4248 . no
C48 C53 1.4213 . no
C48 C49 1.4155 . no
C49 C50 1.3800 . no
C50 C51 1.4047 . no
C51 C52 1.3639 . no
C52 C53 1.4261 . no
C53 C54 1.4037 . no
C37 H37 0.9500 . no
C38 H38 0.9500 . no
C39 H39 0.9500 . no
C40 H40 0.9500 . no
C43 H43A 0.9800 . no
C43 H43B 0.9800 . no
C43 H43C 0.9800 . no
C49 H49 0.9500 . no
C50 H50 0.9500 . no
C51 H51 0.9500 . no
C52 H52 0.9500 . no
C54 H54 0.9500 . no
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
_geom_hbond_publ_flag
O2 H2 N3 0.8400 1.8000 2.5398 145.00 . yes
O9 H9 N8 0.8400 1.8400 2.5862 147.00 . yes
O16 H16 N13 0.8400 1.8200 2.5688 147.00 . yes
C2 H2A O10 0.9500 2.5800 3.3462 138.00 2_664 yes
C3 H3 O7 0.9500 2.5000 3.1513 126.00 2_664 yes
C7 H7C N3 0.9800 2.4900 2.8905 104.00 . yes
C13 H13 O4 0.9500 2.4300 2.9592 115.00 . yes
C13 H13 O21 0.9500 2.5300 3.3691 148.00 2_766 yes
C18 H18 O1 0.9500 2.4400 2.7869 101.00 . yes
C22 H22 O11 0.9500 2.5100 3.4454 170.00 2_665 yes
C25 H25A N8 0.9800 2.5200 2.9228 104.00 . yes
C25 H25C O5 0.9800 2.5800 3.5396 165.00 2_665 yes
C31 H31 O10 0.9500 2.3500 2.9028 116.00 . yes
C31 H31 O20 0.9500 2.4800 3.3275 148.00 2_665 yes
C36 H36 O8 0.9500 2.4200 2.7604 101.00 . yes
C38 H38 O12 0.9500 2.4500 3.1792 133.00 2_766 yes
C40 H40 O6 0.9500 2.5000 3.2012 131.00 2_655 yes
C43 H43A N13 0.9800 2.5200 2.9253 104.00 . yes
C49 H49 O18 0.9500 2.4700 2.9953 115.00 . yes
C49 H49 O14 0.9500 2.4400 3.2787 147.00 2_665 yes
C50 H50 O7 0.9500 2.4400 3.3136 152.00 . yes
C54 H54 O15 0.9500 2.4200 2.7658 101.00 . yes
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_publ_flag
O5 Cu1 O1 C8 -121.88 . . no
O6 Cu1 O1 C8 -178.40 . . no
N2 Cu1 O1 C8 0.31 . . no
O4 Cu1 O1 C8 112.83 2_765 . no
O1 Cu1 O6 N5 97.48 . . no
O5 Cu1 N1 C1 -54.71 . . no
O6 Cu1 N1 C1 0.74 . . no
N2 Cu1 N1 C1 -177.94 . . no
O4 Cu1 N1 C1 71.54 2_765 . no
O1 Cu1 O4 N4 37.27 2_765 2_765 no
O5 Cu1 O4 N4 136.95 2_765 2_765 no
O6 Cu1 O4 N4 140.16 2_765 2_765 no
N1 Cu1 O4 N4 -124.02 2_765 2_765 no
N2 Cu1 O4 N4 -41.03 2_765 2_765 no
O1 Cu1 O5 N5 -99.65 . . no
O6 Cu1 O5 N5 -3.07 . . no
N1 Cu1 O5 N5 95.71 . . no
N2 Cu1 O5 N5 175.51 . . no
O4 Cu1 O5 N5 -6.72 2_765 . no
O5 Cu1 N2 C6 -84.23 . . no
O5 Cu1 O6 N5 3.02 . . no
N1 Cu1 O6 N5 -83.76 . . no
O4 Cu1 O6 N5 179.85 2_765 . no
O5 Cu1 N2 N3 95.00 . . no
N1 Cu1 N2 N3 -178.80 . . no
O5 Cu1 N1 C5 119.32 . . no
O6 Cu1 N1 C5 174.78 . . no
N2 Cu1 N1 C5 -3.91 . . no
O4 Cu1 N1 C5 -114.43 2_765 . no
O1 Cu1 N2 N3 -0.48 . . no
O1 Cu1 N2 C6 -179.71 . . no
O4 Cu1 N2 N3 -83.04 2_765 . no
O4 Cu1 N2 C6 97.73 2_765 . no
N1 Cu1 N2 C6 1.97 . . no
O12 Cu2 O8 C26 174.01 . . no
O8 Cu2 O3 N4 -98.15 . . no
O3 Cu2 O8 C26 101.35 . . no
O14 Cu2 O3 N4 151.13 . . no
N6 Cu2 O3 N4 63.06 . . no
N7 Cu2 O3 N4 -13.39 . . no
O14 Cu2 O8 C26 -131.12 . . no
N7 Cu2 O8 C26 1.06 . . no
O3 Cu2 O12 N10 -163.17 . . no
O8 Cu2 O12 N10 87.00 . . no
O14 Cu2 O12 N10 -4.23 . . no
N6 Cu2 O12 N10 -93.80 . . no
O3 Cu2 O14 N10 28.09 . . no
O8 Cu2 O14 N10 -90.66 . . no
O12 Cu2 O14 N10 4.30 . . no
N6 Cu2 O14 N10 104.22 . . no
N7 Cu2 O14 N10 -172.54 . . no
O12 Cu2 O3 N4 171.42 . . no
O12 Cu2 N6 C23 -171.09 . . no
O14 Cu2 N6 C23 133.80 . . no
N7 Cu2 N6 C23 1.82 . . no
O3 Cu2 N7 N8 -110.45 . . no
O8 Cu2 N7 N8 -0.93 . . no
O14 Cu2 N7 N8 87.31 . . no
N6 Cu2 N7 N8 177.57 . . no
O3 Cu2 N7 C24 73.21 . . no
O8 Cu2 N7 C24 -177.26 . . no
O14 Cu2 N7 C24 -89.02 . . no
O3 Cu2 N6 C19 70.08 . . no
O12 Cu2 N6 C19 3.33 . . no
O14 Cu2 N6 C19 -51.77 . . no
N7 Cu2 N6 C19 176.25 . . no
O3 Cu2 N6 C23 -104.35 . . no
N6 Cu2 N7 C24 1.23 . . no
N11 Cu3 O19 N15 -92.68 . . no
O18 Cu3 O19 N15 179.06 2_655 . no
O20 Cu3 O19 N15 -5.10 . . no
O19 Cu3 O20 N15 5.08 . . no
N11 Cu3 O20 N15 105.59 . . no
N12 Cu3 O20 N15 -172.83 . . no
O18 Cu3 O20 N15 9.77 2_655 . no
O19 Cu3 N11 C37 -4.90 . . no
O20 Cu3 N11 C37 -59.04 . . no
O15 Cu3 O20 N15 -89.58 . . no
O19 Cu3 O18 N14 136.23 2_655 2_655 no
O20 Cu3 O18 N14 140.27 2_655 2_655 no
N11 Cu3 O18 N14 -122.63 2_655 2_655 no
N12 Cu3 O18 N14 -41.98 2_655 2_655 no
O15 Cu3 O19 N15 88.20 . . no
O18 Cu3 N11 C41 -111.00 2_655 . no
O15 Cu3 N12 N13 -0.68 . . no
O20 Cu3 N12 N13 91.42 . . no
N11 Cu3 N12 N13 -179.74 . . no
O18 Cu3 N12 N13 -90.89 2_655 . no
O15 Cu3 N12 C42 -177.54 . . no
O20 Cu3 N12 C42 -85.45 . . no
N11 Cu3 N12 C42 3.39 . . no
O18 Cu3 N12 C42 92.24 2_655 . no
O20 Cu3 O15 C44 -125.45 . . no
N12 Cu3 N11 C37 175.27 . . no
O18 Cu3 N11 C37 65.07 2_655 . no
O19 Cu3 N11 C41 179.03 . . no
O20 Cu3 N11 C41 124.90 . . no
N12 Cu3 N11 C41 -0.79 . . no
N12 Cu3 O15 C44 -0.13 . . no
O18 Cu3 O15 C44 109.85 2_655 . no
O19 Cu3 O15 C44 -179.93 . . no
O15 Cu3 O18 N14 38.89 2_655 2_655 no
Cu1 O1 C8 N3 -0.10 . . no
Cu1 O1 C8 C9 179.91 . . no
Cu2 O3 N4 O4 -153.84 . . no
Cu2 O3 N4 C11 25.74 . . no
Cu1 O4 N4 C11 33.21 2_765 . no
Cu1 O4 N4 O3 -147.22 2_765 . no
Cu1 O5 N5 O7 -175.56 . . no
Cu1 O5 N5 O6 4.26 . . no
Cu1 O6 N5 O5 -5.74 . . no
Cu1 O6 N5 O7 174.08 . . no
Cu2 O8 C26 C27 177.54 . . no
Cu2 O8 C26 N8 -1.16 . . no
Cu2 O12 N10 O13 -172.33 . . no
Cu2 O12 N10 O14 8.11 . . no
Cu2 O14 N10 O13 174.71 . . no
Cu2 O14 N10 O12 -5.76 . . no
Cu3 O15 C44 N13 1.03 . . no
Cu3 O15 C44 C45 179.71 . . no
Cu3 O18 N14 O17 -150.86 2_655 . no
Cu3 O18 N14 C47 28.81 2_655 . no
Cu3 O19 N15 O21 -173.15 . . no
Cu3 O19 N15 O20 9.68 . . no
Cu3 O20 N15 O21 176.19 . . no
Cu3 O20 N15 O19 -6.89 . . no
Cu1 N1 C1 C2 172.17 . . no
C5 N1 C1 C2 -1.53 . . no
C1 N1 C5 C6 179.80 . . no
Cu1 N1 C5 C4 -174.08 . . no
C1 N1 C5 C4 0.57 . . no
Cu1 N1 C5 C6 5.16 . . no
Cu1 N2 C6 C5 0.31 . . no
C6 N2 N3 C8 179.74 . . no
Cu1 N2 C6 C7 -179.64 . . no
Cu1 N2 N3 C8 0.54 . . no
N3 N2 C6 C7 1.18 . . no
N3 N2 C6 C5 -178.87 . . no
N2 N3 C8 O1 -0.27 . . no
N2 N3 C8 C9 179.71 . . no
O4 N4 C11 C12 51.34 . . no
O4 N4 C11 C10 -128.69 . . no
O3 N4 C11 C10 51.73 . . no
O3 N4 C11 C12 -128.24 . . no
C23 N6 C19 C20 1.82 . . no
Cu2 N6 C19 C20 -172.29 . . no
Cu2 N6 C23 C24 -4.20 . . no
C19 N6 C23 C22 0.28 . . no
C19 N6 C23 C24 -179.20 . . no
Cu2 N6 C23 C22 175.28 . . no
Cu2 N7 C24 C25 176.57 . . no
C24 N7 N8 C26 176.75 . . no
N8 N7 C24 C25 0.54 . . no
N8 N7 C24 C23 -179.76 . . no
Cu2 N7 N8 C26 0.59 . . no
Cu2 N7 C24 C23 -3.73 . . no
N7 N8 C26 O8 0.42 . . no
N7 N8 C26 C27 -178.30 . . no
O11 N9 C29 C28 55.98 . . no
O10 N9 C29 C28 -123.90 . . no
O10 N9 C29 C30 59.30 . . no
O11 N9 C29 C30 -120.82 . . no
C37 N11 C41 C42 -177.90 . . no
C37 N11 C41 C40 -0.12 . . no
Cu3 N11 C41 C42 -1.42 . . no
Cu3 N11 C41 C40 176.36 . . no
C41 N11 C37 C38 1.00 . . no
Cu3 N11 C37 C38 -174.86 . . no
C42 N12 N13 C44 177.98 . . no
Cu3 N12 C42 C43 175.07 . . no
Cu3 N12 C42 C41 -4.93 . . no
N13 N12 C42 C41 178.47 . . no
Cu3 N12 N13 C44 1.28 . . no
N13 N12 C42 C43 -1.53 . . no
N12 N13 C44 C45 179.75 . . no
N12 N13 C44 O15 -1.54 . . no
O18 N14 C47 C46 -120.14 . . no
O18 N14 C47 C48 61.61 . . no
O17 N14 C47 C48 -118.71 . . no
O17 N14 C47 C46 59.55 . . no
N1 C1 C2 C3 0.86 . . no
C1 C2 C3 C4 0.79 . . no
C2 C3 C4 C5 -1.69 . . no
C3 C4 C5 N1 1.04 . . no
C3 C4 C5 C6 -178.12 . . no
N1 C5 C6 N2 -3.71 . . no
N1 C5 C6 C7 176.24 . . no
C4 C5 C6 N2 175.51 . . no
C4 C5 C6 C7 -4.55 . . no
N3 C8 C9 C18 179.47 . . no
N3 C8 C9 C10 0.76 . . no
O1 C8 C9 C10 -179.25 . . no
O1 C8 C9 C18 -0.55 . . no
C8 C9 C10 C11 -179.53 . . no
C8 C9 C10 O2 -1.34 . . no
C18 C9 C10 O2 179.97 . . no
C10 C9 C18 C17 1.02 . . no
C8 C9 C18 C17 -177.71 . . no
C18 C9 C10 C11 1.77 . . no
C9 C10 C11 N4 177.03 . . no
C9 C10 C11 C12 -3.00 . . no
O2 C10 C11 C12 178.75 . . no
O2 C10 C11 N4 -1.22 . . no
C10 C11 C12 C13 -175.01 . . no
C10 C11 C12 C17 1.38 . . no
N4 C11 C12 C13 4.95 . . no
N4 C11 C12 C17 -178.65 . . no
C13 C12 C17 C18 178.05 . . no
C17 C12 C13 C14 -1.08 . . no
C13 C12 C17 C16 0.00 . . no
C11 C12 C13 C14 175.26 . . no
C11 C12 C17 C18 1.42 . . no
C11 C12 C17 C16 -176.64 . . no
C12 C13 C14 C15 0.64 . . no
C13 C14 C15 C16 0.97 . . no
C14 C15 C16 C17 -2.08 . . no
C15 C16 C17 C18 -176.38 . . no
C15 C16 C17 C12 1.61 . . no
C16 C17 C18 C9 175.36 . . no
C12 C17 C18 C9 -2.64 . . no
N6 C19 C20 C21 -1.49 . . no
C19 C20 C21 C22 -0.95 . . no
C20 C21 C22 C23 2.94 . . no
C21 C22 C23 C24 176.80 . . no
C21 C22 C23 N6 -2.63 . . no
C22 C23 C24 C25 5.41 . . no
C22 C23 C24 N7 -174.30 . . no
N6 C23 C24 C25 -175.12 . . no
N6 C23 C24 N7 5.16 . . no
N8 C26 C27 C28 -0.91 . . no
N8 C26 C27 C36 177.82 . . no
O8 C26 C27 C36 -0.98 . . no
O8 C26 C27 C28 -179.71 . . no
C26 C27 C36 C35 177.57 . . no
C36 C27 C28 C29 1.40 . . no
C28 C27 C36 C35 -3.63 . . no
C36 C27 C28 O9 -178.81 . . no
C26 C27 C28 C29 -179.85 . . no
C26 C27 C28 O9 -0.06 . . no
O9 C28 C29 C30 -177.23 . . no
C27 C28 C29 C30 2.56 . . no
C27 C28 C29 N9 -174.03 . . no
O9 C28 C29 N9 6.18 . . no
N9 C29 C30 C35 172.44 . . no
C28 C29 C30 C31 175.90 . . no
N9 C29 C30 C31 -7.44 . . no
C28 C29 C30 C35 -4.22 . . no
C31 C30 C35 C36 -178.16 . . no
C35 C30 C31 C32 3.07 . . no
C29 C30 C31 C32 -177.06 . . no
C31 C30 C35 C34 -0.77 . . no
C29 C30 C35 C34 179.35 . . no
C29 C30 C35 C36 1.95 . . no
C30 C31 C32 C33 -2.92 . . no
C31 C32 C33 C34 0.32 . . no
C32 C33 C34 C35 2.03 . . no
C33 C34 C35 C36 175.57 . . no
C33 C34 C35 C30 -1.77 . . no
C34 C35 C36 C27 -175.41 . . no
C30 C35 C36 C27 1.93 . . no
N11 C37 C38 C39 -0.18 . . no
C37 C38 C39 C40 -1.49 . . no
C38 C39 C40 C41 2.33 . . no
C39 C40 C41 N11 -1.54 . . no
C39 C40 C41 C42 176.03 . . no
N11 C41 C42 C43 -175.97 . . no
C40 C41 C42 N12 -173.69 . . no
N11 C41 C42 N12 4.03 . . no
C40 C41 C42 C43 6.31 . . no
N13 C44 C45 C54 176.64 . . no
O15 C44 C45 C46 178.88 . . no
O15 C44 C45 C54 -2.14 . . no
N13 C44 C45 C46 -2.33 . . no
C44 C45 C46 C47 -178.60 . . no
C54 C45 C46 O16 -178.54 . . no
C44 C45 C46 O16 0.44 . . no
C54 C45 C46 C47 2.42 . . no
C44 C45 C54 C53 178.68 . . no
C46 C45 C54 C53 -2.31 . . no
O16 C46 C47 C48 -179.72 . . no
C45 C46 C47 N14 -178.79 . . no
C45 C46 C47 C48 -0.66 . . no
O16 C46 C47 N14 2.14 . . no
N14 C47 C48 C49 -0.68 . . no
N14 C47 C48 C53 176.89 . . no
C46 C47 C48 C49 -178.82 . . no
C46 C47 C48 C53 -1.26 . . no
C47 C48 C49 C50 179.08 . . no
C53 C48 C49 C50 1.57 . . no
C47 C48 C53 C52 -178.61 . . no
C47 C48 C53 C54 1.42 . . no
C49 C48 C53 C52 -0.91 . . no
C49 C48 C53 C54 179.12 . . no
C48 C49 C50 C51 -0.98 . . no
C49 C50 C51 C52 -0.31 . . no
C50 C51 C52 C53 0.97 . . no
C51 C52 C53 C48 -0.35 . . no
C51 C52 C53 C54 179.61 . . no
C48 C53 C54 C45 0.35 . . no
C52 C53 C54 C45 -179.61 . . no
