#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300654.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_4300654
loop_
_publ_author_name
'M. Barboiu'
'G. Vaughan'
'A. van der Lee'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0517220
_journal_year                    2006
_chemical_formula_moiety         'C72 H54 Cu4 N16, 4(Cl O4), 4(O)'
_chemical_formula_sum            'C72 H54 Cl4 Cu4 N16 O20'
_chemical_formula_weight         1859.32
_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'
_cell_angle_alpha                90
_cell_angle_beta                 104.019(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.180(2)
_cell_length_b                   22.8998(16)
_cell_length_c                   26.5367(18)
_cell_measurement_temperature    120
_cell_volume                     16615(2)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.487
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4300654
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.05899(4) 0.86795(5) 0.54103(5) 0.0395 1.0000 Uani . . . . . .
Cu2 Cu 0.12856(4) 0.86012(5) 0.84342(4) 0.0353 1.0000 Uani . . . . . .
Cu3 Cu 0.40557(5) 0.87295(6) 0.83243(7) 0.0564 1.0000 Uani . . . . . .
Cu4 Cu 0.34076(5) 0.88010(6) 0.53294(7) 0.0545 1.0000 Uani . . . . . .
N5 N 0.0126(3) 0.8027(4) 0.5512(3) 0.0411 1.0000 Uani . . . . . .
C6 C -0.0372(3) 0.8026(5) 0.5454(4) 0.0469 1.0000 Uani . . . . . .
C7 C -0.0639(4) 0.7536(6) 0.5484(4) 0.0534 1.0000 Uani . . . . . .
C8 C -0.0405(4) 0.7045(6) 0.5632(4) 0.0551 1.0000 Uani . . . . . .
C9 C 0.0107(4) 0.7007(5) 0.5701(4) 0.0456 1.0000 Uani . . . . . .
C10 C 0.0349(4) 0.7516(5) 0.5629(3) 0.0408 1.0000 Uani . . . . . .
N11 N 0.0519(3) 0.9286(4) 0.4828(3) 0.0416 1.0000 Uani . . . . . .
C12 C 0.0372(4) 0.9237(6) 0.4314(4) 0.0536 1.0000 Uani . . . . . .
C13 C 0.0334(5) 0.9708(7) 0.3972(4) 0.0621 1.0000 Uani . . . . . .
C14 C 0.0431(4) 1.0266(7) 0.4175(6) 0.0676 1.0000 Uani . . . . . .
C15 C 0.0590(5) 1.0324(6) 0.4709(5) 0.0560 1.0000 Uani . . . . . .
C16 C 0.0636(3) 0.9824(5) 0.5022(4) 0.0436 1.0000 Uani . . . . . .
C17 C 0.0792(4) 0.9874(4) 0.5585(4) 0.0409 1.0000 Uani . . . . . .
N18 N 0.0785(2) 0.9406(4) 0.5860(3) 0.0366 1.0000 Uani . . . . . .
C19 C 0.0928(3) 0.9450(4) 0.6412(3) 0.0328 1.0000 Uani . . . . . .
C20 C 0.1023(5) 0.9953(4) 0.6692(5) 0.0502 1.0000 Uani . . . . . .
C21 C 0.1152(4) 0.9957(4) 0.7218(4) 0.0429 1.0000 Uani . . . . . .
C22 C 0.1188(3) 0.9423(4) 0.7489(3) 0.0348 1.0000 Uani . . . . . .
C23 C 0.1109(4) 0.8900(4) 0.7216(4) 0.0428 1.0000 Uani . . . . . .
C24 C 0.0979(4) 0.8909(5) 0.6693(4) 0.0476 1.0000 Uani . . . . . .
N25 N 0.1303(2) 0.9366(3) 0.8045(3) 0.0333 1.0000 Uani . . . . . .
C26 C 0.1459(3) 0.9804(4) 0.8352(4) 0.0383 1.0000 Uani . . . . . .
C27 C 0.1578(3) 0.9686(4) 0.8907(4) 0.0386 1.0000 Uani . . . . . .
C28 C 0.1728(4) 1.0146(5) 0.9268(4) 0.0472 1.0000 Uani . . . . . .
C29 C 0.1849(4) 0.9989(6) 0.9795(4) 0.0531 1.0000 Uani . . . . . .
C30 C 0.1837(4) 0.9414(6) 0.9947(4) 0.0503 1.0000 Uani . . . . . .
C31 C 0.1674(4) 0.9000(5) 0.9551(4) 0.0444 1.0000 Uani . . . . . .
N32 N 0.1543(3) 0.9112(3) 0.9060(3) 0.0370 1.0000 Uani . . . . . .
N33 N 0.0731(3) 0.8025(3) 0.8269(3) 0.0338 1.0000 Uani . . . . . .
C34 C 0.0245(3) 0.8093(4) 0.8239(4) 0.0422 1.0000 Uani . . . . . .
C35 C -0.0084(3) 0.7628(5) 0.8152(4) 0.0464 1.0000 Uani . . . . . .
C36 C 0.0098(3) 0.7067(5) 0.8118(4) 0.0444 1.0000 Uani . . . . . .
C37 C 0.0590(4) 0.6982(5) 0.8140(4) 0.0433 1.0000 Uani . . . . . .
C38 C 0.0893(3) 0.7484(4) 0.8206(3) 0.0332 1.0000 Uani . . . . . .
C39 C 0.1409(3) 0.7419(4) 0.8196(4) 0.0355 1.0000 Uani . . . . . .
N40 N 0.1668(2) 0.7900(3) 0.8275(3) 0.0375 1.0000 Uani . . . . . .
C41 C 0.2177(3) 0.7890(4) 0.8263(4) 0.0412 1.0000 Uani . . . . . .
C42 C 0.2472(6) 0.8275(9) 0.8510(16) 0.2024 1.0000 Uani . . . . . .
C43 C 0.2942(7) 0.8349(11) 0.8398(19) 0.2542 1.0000 Uani . . . . . .
C44 C 0.3148(3) 0.7952(4) 0.8202(5) 0.0482 1.0000 Uani . . . . . .
C45 C 0.2828(4) 0.7550(6) 0.7873(5) 0.0586 1.0000 Uani . . . . . .
C46 C 0.2341(4) 0.7518(6) 0.7902(5) 0.0555 1.0000 Uani . . . . . .
N47 N 0.3648(3) 0.7997(4) 0.8181(4) 0.0483 1.0000 Uani . . . . . .
C48 C 0.3889(3) 0.7555(4) 0.8103(3) 0.0344 1.0000 Uani . . . . . .
C49 C 0.4412(3) 0.7632(4) 0.8115(4) 0.0357 1.0000 Uani . . . . . .
N50 N 0.4576(3) 0.8187(4) 0.8185(3) 0.0401 1.0000 Uani . . . . . .
C51 C 0.5052(3) 0.8285(5) 0.8196(4) 0.0428 1.0000 Uani . . . . . .
C52 C 0.5369(3) 0.7839(5) 0.8158(4) 0.0428 1.0000 Uani . . . . . .
C53 C 0.5202(3) 0.7259(5) 0.8106(3) 0.0394 1.0000 Uani . . . . . .
C54 C 0.4715(3) 0.7152(4) 0.8077(3) 0.0353 1.0000 Uani . . . . . .
N55 N 0.4122(4) 0.9234(5) 0.8960(6) 0.0642 1.0000 Uani . . . . . .
C56 C 0.4215(5) 0.9106(7) 0.9444(8) 0.0761 1.0000 Uani . . . . . .
C57 C 0.4301(6) 0.9512(7) 0.9862(8) 0.0865 1.0000 Uani . . . . . .
C58 C 0.4246(6) 1.0112(7) 0.9689(9) 0.0836 1.0000 Uani . . . . . .
C59 C 0.4145(6) 1.0258(6) 0.9194(8) 0.0835 1.0000 Uani . . . . . .
C60 C 0.4059(4) 0.9813(5) 0.8798(6) 0.0621 1.0000 Uani . . . . . .
C61 C 0.3945(5) 0.9936(5) 0.8255(7) 0.0666 1.0000 Uani . . . . . .
N62 N 0.3885(3) 0.9510(4) 0.7943(5) 0.0585 1.0000 Uani . . . . . .
C63 C 0.3746(4) 0.9574(5) 0.7391(7) 0.0648 1.0000 Uani . . . . . .
C64 C 0.3603(6) 1.0092(5) 0.7126(7) 0.0738 1.0000 Uani . . . . . .
C65 C 0.3471(6) 1.0095(5) 0.6565(8) 0.0777 1.0000 Uani . . . . . .
C66 C 0.3490(4) 0.9602(4) 0.6273(6) 0.0625 1.0000 Uani . . . . . .
C67 C 0.3660(8) 0.9090(6) 0.6575(9) 0.1070 1.0000 Uani . . . . . .
C68 C 0.3787(7) 0.9082(5) 0.7094(7) 0.0822 1.0000 Uani . . . . . .
C69 C 0.3374(3) 0.9543(4) 0.5728(5) 0.0476 1.0000 Uani . . . . . .
N70 N 0.3229(4) 0.9993(5) 0.5416(7) 0.0839 1.0000 Uani . . . . . .
C71 C 0.3104(4) 0.9876(5) 0.4860(5) 0.0533 1.0000 Uani . . . . . .
C72 C 0.2968(4) 1.0328(5) 0.4496(6) 0.0597 1.0000 Uani . . . . . .
C73 C 0.2835(4) 1.0191(6) 0.3984(6) 0.0628 1.0000 Uani . . . . . .
C74 C 0.2860(4) 0.9588(6) 0.3805(6) 0.0624 1.0000 Uani . . . . . .
C75 C 0.2994(5) 0.9196(5) 0.4175(6) 0.0588 1.0000 Uani . . . . . .
N76 N 0.3136(3) 0.9313(4) 0.4712(4) 0.0522 1.0000 Uani . . . . . .
N77 N 0.3993(3) 0.8268(4) 0.5471(4) 0.0443 1.0000 Uani . . . . . .
C78 C 0.4469(4) 0.8354(5) 0.5467(5) 0.0527 1.0000 Uani . . . . . .
C79 C 0.4817(3) 0.7927(5) 0.5557(4) 0.0474 1.0000 Uani . . . . . .
C80 C 0.4695(3) 0.7360(5) 0.5648(4) 0.0426 1.0000 Uani . . . . . .
C81 C 0.4194(3) 0.7252(4) 0.5656(4) 0.0364 1.0000 Uani . . . . . .
C82 C 0.3869(3) 0.7714(4) 0.5581(3) 0.0376 1.0000 Uani . . . . . .
C83 C 0.3354(3) 0.7628(4) 0.5592(3) 0.0325 1.0000 Uani . . . . . .
N84 N 0.3071(3) 0.8074(3) 0.5510(3) 0.0390 1.0000 Uani . . . . . .
C85 C 0.2574(3) 0.8027(4) 0.5552(4) 0.0353 1.0000 Uani . . . . . .
C86 C 0.2424(3) 0.7624(4) 0.5863(4) 0.0374 1.0000 Uani . . . . . .
C87 C 0.1936(3) 0.7610(4) 0.5897(3) 0.0349 1.0000 Uani . . . . . .
C88 C 0.1594(3) 0.8006(4) 0.5599(3) 0.0329 1.0000 Uani . . . . . .
C89 C 0.1755(3) 0.8433(4) 0.5301(4) 0.0404 1.0000 Uani . . . . . .
C90 C 0.2242(3) 0.8442(4) 0.5277(4) 0.0391 1.0000 Uani . . . . . .
N91 N 0.1086(3) 0.7987(4) 0.5581(3) 0.0368 1.0000 Uani . . . . . .
C92 C 0.0889(3) 0.7522(4) 0.5670(4) 0.0372 1.0000 Uani . . . . . .
Cl93 Cl 0.14816(12) 0.15395(14) 0.82336(12) 0.0708(7) 1.0000 Uiso G . . . . .
O94 O 0.1414(3) 0.21617(14) 0.8194(3) 0.0708(7) 1.0000 Uiso G . . . . .
O95 O 0.10703(19) 0.1279(3) 0.8376(3) 0.0708(7) 1.0000 Uiso G . . . . .
O96 O 0.1527(3) 0.1305(3) 0.77489(16) 0.0708(7) 1.0000 Uiso G . . . . .
O97 O 0.19234(18) 0.1419(3) 0.8634(2) 0.0708(7) 1.0000 Uiso G . . . . .
Cl103 Cl 0.1793(4) 0.6631(5) 0.9426(4) 0.208(4) 1.0000 Uiso G . . . . .
O104 O 0.1687(8) 0.7245(5) 0.9332(8) 0.208(4) 1.0000 Uiso G . . . . .
O105 O 0.1324(5) 0.6312(9) 0.9321(8) 0.208(4) 1.0000 Uiso G . . . . .
O106 O 0.2083(7) 0.6423(9) 0.9075(7) 0.208(4) 1.0000 Uiso G . . . . .
O107 O 0.2059(7) 0.6544(9) 0.9962(4) 0.208(4) 1.0000 Uiso G . . . . .
Cl108 Cl -0.10064(16) 0.84147(18) 0.41455(15) 0.0933(10) 1.0 Uiso G . . . . .
O109 O -0.1317(3) 0.8567(4) 0.3654(2) 0.0933(10) 1.0000 Uiso G . . . . .
O110 O -0.0546(2) 0.8729(4) 0.4224(3) 0.0933(10) 1.0000 Uiso G . . . . .
O111 O -0.0904(3) 0.7799(2) 0.4164(3) 0.0933(10) 1.0000 Uiso G . . . . .
O112 O -0.1241(3) 0.8563(4) 0.4551(3) 0.0933(10) 1.0000 Uiso G . . . . .
H113 H 0.1562 0.7034 0.8117 0.0487 1.0000 Uiso . . . . . .
H114 H 0.3716 0.7150 0.8027 0.0496 1.0000 Uiso . . . . . .
H115 H 0.1098 0.7162 0.5789 0.0490 1.0000 Uiso . . . . . .
H116 H 0.1671 0.8580 0.9648 0.0609 1.0000 Uiso . . . . . .
H117 H 0.0895 0.8548 0.6484 0.0574 1.0000 Uiso . . . . . .
H118 H -0.0130 0.6712 0.8096 0.0547 1.0000 Uiso . . . . . .
H119 H 0.3234 0.7232 0.5677 0.0406 1.0000 Uiso . . . . . .
H121 H 0.2671 0.7347 0.6073 0.0460 1.0000 Uiso . . . . . .
H122 H 0.4099 0.6848 0.5724 0.0460 1.0000 Uiso . . . . . .
H123 H -0.1018 0.7573 0.5419 0.0630 1.0000 Uiso . . . . . .
H124 H 0.2361 0.8743 0.5058 0.0493 1.0000 Uiso . . . . . .
H125 H 0.1164 0.8507 0.7423 0.0592 1.0000 Uiso . . . . . .
H126 H 0.0729 0.6585 0.8093 0.0505 1.0000 Uiso . . . . . .
H127 H 0.0289 0.6635 0.5785 0.0606 1.0000 Uiso . . . . . .
H128 H 0.0882 1.0266 0.5750 0.0512 1.0000 Uiso . . . . . .
H129 H 0.1823 0.7335 0.6137 0.0490 1.0000 Uiso . . . . . .
H130 H -0.0437 0.7688 0.8126 0.0660 1.0000 Uiso . . . . . .
H131 H 0.1519 0.8717 0.5111 0.0560 1.0000 Uiso . . . . . .
H132 H 0.0112 0.8500 0.8270 0.0457 1.0000 Uiso . . . . . .
H133 H 0.4944 0.7046 0.5694 0.0521 1.0000 Uiso . . . . . .
H134 H 0.1746 1.0555 0.9152 0.0569 1.0000 Uiso . . . . . .
H135 H 0.0697 1.0711 0.4873 0.0701 1.0000 Uiso . . . . . .
H136 H -0.0593 0.6668 0.5679 0.0583 1.0000 Uiso . . . . . .
H137 H 0.0983 1.0335 0.6493 0.0568 1.0000 Uiso . . . . . .
H138 H 0.1953 1.0303 1.0066 0.0701 1.0000 Uiso . . . . . .
H139 H 0.3020 0.8770 0.4081 0.0705 1.0000 Uiso . . . . . .
H140 H -0.0551 0.8422 0.5367 0.0600 1.0000 Uiso . . . . . .
H141 H 0.2967 1.0766 0.4592 0.0858 1.0000 Uiso . . . . . .
H142 H 0.4217 0.8670 0.9574 0.0828 1.0000 Uiso . . . . . .
H143 H 0.5165 0.8008 0.5557 0.0591 1.0000 Uiso . . . . . .
H144 H 0.1896 0.9291 1.0308 0.0637 1.0000 Uiso . . . . . .
H145 H 0.0226 0.9646 0.3576 0.0730 1.0000 Uiso . . . . . .
H146 H 0.4589 0.8776 0.5433 0.0738 1.0000 Uiso . . . . . .
H148 H 0.3886 1.0342 0.8098 0.0924 1.0000 Uiso . . . . . .
H149 H 0.2772 0.9491 0.3432 0.0741 1.0000 Uiso . . . . . .
H151 H 0.0297 0.8817 0.4142 0.0700 1.0000 Uiso . . . . . .
H152 H 0.4386 0.9440 1.0206 0.1133 1.0000 Uiso . . . . . .
H153 H 0.0392 1.0616 0.3940 0.0804 1.0000 Uiso . . . . . .
H154 H 0.1201 1.0341 0.7424 0.0542 1.0000 Uiso . . . . . .
H155 H 0.4149 1.0684 0.9104 0.1149 1.0000 Uiso . . . . . .
H156 H 0.2730 1.0514 0.3720 0.0797 1.0000 Uiso . . . . . .
H157 H 0.4273 1.0418 0.9961 0.1061 1.0000 Uiso . . . . . .
H158 H 0.2111 0.7187 0.7711 0.0600 1.0000 Uiso . . . . . .
H159 H 0.2934 0.7256 0.7626 0.0600 1.0000 Uiso . . . . . .
H160 H 0.3179 0.8653 0.8646 0.0600 1.0000 Uiso . . . . . .
H161 H 0.2355 0.8584 0.8732 0.0600 1.0000 Uiso . . . . . .
H162 H 0.4576 0.6752 0.8031 0.0453 1.0000 Uiso . . . . . .
H163 H 0.5437 0.6924 0.8090 0.0505 1.0000 Uiso . . . . . .
H164 H 0.5725 0.7917 0.8166 0.0518 1.0000 Uiso . . . . . .
H165 H 0.5182 0.8712 0.8234 0.0587 1.0000 Uiso . . . . . .
H147 H 0.3360 1.0461 0.6392 0.1020 1.0000 Uiso . . . . . .
H120 H 0.3550 1.0446 0.7328 0.0983 1.0000 Uiso . . . . . .
H166 H 0.3916 0.8714 0.7286 0.0879 1.0000 Uiso . . . . . .
H150 H 0.3686 0.8733 0.6379 0.1467 1.0000 Uiso . . . . . .
O167 O 0.9649(4) 0.4679(4) 0.1311(3) 0.062(2) 1.0000 Uiso . . . . . .
O168 O 0.7083(9) 0.5121(11) 0.1129(9) 0.169(8) 1.0000 Uiso . . . . . .
O169 O 0.7276(10) 0.4157(11) 0.2029(9) 0.172(8) 1.0000 Uiso . . . . . .
O170 O 0.2344(10) 0.1187(12) 0.1842(9) 0.175(9) 1.0000 Uiso . . . . . .
Cl98 Cl 0.13263(15) 0.66377(17) 0.69166(14) 0.0814(9) 1.0000 Uiso G . . . . .
O99 O 0.1250(4) 0.72619(17) 0.6902(3) 0.0814(9) 1.0000 Uiso G . . . . .
O100 O 0.0915(3) 0.6350(3) 0.7066(3) 0.0814(9) 1.0000 Uiso G . . . . .
O101 O 0.1361(4) 0.6442(3) 0.6409(2) 0.0814(9) 1.0000 Uiso G . . . . .
O102 O 0.1640 0.6448 0.7389 0.0500 1.0000 Uiso . . . . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N5 . 2.045(9) yes
Cu1 . C10 . 2.844(10) yes
Cu1 . N11 . 2.050(8) yes
Cu1 . C16 . 2.830(10) yes
Cu1 . C17 . 2.810(10) yes
Cu1 . N18 . 2.044(8) yes
Cu1 . N91 . 2.090(8) yes
Cu1 . C92 . 2.816(9) yes
Cu2 . N25 . 2.041(7) yes
Cu2 . C26 . 2.814(10) yes
Cu2 . C27 . 2.815(9) yes
Cu2 . N32 . 2.017(8) yes
Cu2 . N33 . 2.010(7) yes
Cu2 . C38 . 2.796(9) yes
Cu2 . C39 . 2.820(9) yes
Cu2 . N40 . 2.035(7) yes
Cu3 . N47 . 2.017(8) yes
Cu3 . C48 . 2.769(9) yes
Cu3 . C49 . 2.810(9) yes
Cu3 . N50 . 2.023(7) yes
Cu3 . N55 . 2.016(11) yes
Cu3 . C60 . 2.781(10) yes
Cu3 . C61 . 2.783(13) yes
Cu3 . N62 . 2.052(11) yes
Cu4 . C69 . 2.016(11) yes
Cu4 . N70 . 2.795(12) yes
Cu4 . C71 . 2.798(12) yes
Cu4 . N76 . 2.010(10) yes
Cu4 . N77 . 2.013(8) yes
Cu4 . C82 . 2.814(10) yes
Cu4 . C83 . 2.788(9) yes
Cu4 . N84 . 2.029(7) yes
N5 . C6 . 1.373(11) yes
N5 . C10 . 1.330(14) yes
C6 . C7 . 1.365(17) yes
C6 . H140 . 1.036 no
C7 . C8 . 1.316(19) yes
C7 . H123 . 1.041 no
C8 . C9 . 1.411(14) yes
C8 . H136 . 1.037 no
C9 . C10 . 1.387(14) yes
C9 . H127 . 0.991 no
C10 . C92 . 1.499(12) yes
N11 . C12 . 1.332(14) yes
N11 . C16 . 1.345(14) yes
C12 . C13 . 1.395(18) yes
C12 . H151 . 1.063 no
C13 . C14 . 1.39(2) yes
C13 . H145 . 1.033 no
C14 . C15 . 1.39(2) yes
C14 . H153 . 1.005 no
C15 . C16 . 1.402(14) yes
C15 . H135 . 1.002 no
C16 . C17 . 1.457(14) yes
C17 . N18 . 1.300(12) yes
C17 . H128 . 1.003 no
N18 . C19 . 1.426(12) yes
C19 . C20 . 1.360(14) yes
C19 . C24 . 1.436(13) yes
C20 . C21 . 1.354(16) yes
C20 . H137 . 1.016 no
C21 . C22 . 1.409(13) yes
C21 . H154 . 1.027 no
C22 . C23 . 1.390(14) yes
C22 . N25 . 1.438(12) yes
C23 . C24 . 1.347(15) yes
C23 . H125 . 1.047 no
C24 . H117 . 0.990 no
N25 . C26 . 1.298(12) yes
C26 . C27 . 1.456(14) yes
C27 . C28 . 1.416(15) yes
C27 . N32 . 1.385(12) yes
C28 . C29 . 1.404(17) yes
C28 . H134 . 0.991 no
C29 . C30 . 1.381(18) yes
C29 . H138 . 1.009 no
C30 . C31 . 1.405(16) yes
C30 . H144 . 0.973 no
C31 . N32 . 1.291(13) yes
C31 . H116 . 0.996 no
N33 . C34 . 1.363(11) yes
N33 . C38 . 1.345(12) yes
C34 . C35 . 1.395(14) yes
C34 . H132 . 1.015 no
C35 . C36 . 1.394(17) yes
C35 . H130 . 0.988 no
C36 . C37 . 1.389(14) yes
C36 . H118 . 1.029 no
C37 . C38 . 1.417(13) yes
C37 . H126 . 1.009 no
C38 . C39 . 1.470(11) yes
C39 . N40 . 1.308(12) yes
C39 . H113 . 1.025 no
N40 . C41 . 1.441(9) yes
C41 . C42 . 1.28(2) yes
C41 . C46 . 1.438(15) yes
C42 . C43 . 1.43(2) yes
C42 . H161 . 1.025 no
C43 . C44 . 1.257(16) yes
C43 . H160 . 1.073 no
C44 . C45 . 1.428(16) yes
C44 . N47 . 1.427(11) yes
C45 . C46 . 1.396(15) yes
C45 . H159 . 1.036 no
C46 . H158 . 1.045 no
N47 . C48 . 1.264(12) yes
C48 . C49 . 1.476(11) yes
C48 . H114 . 1.044 no
C49 . N50 . 1.348(12) yes
C49 . C54 . 1.412(11) yes
N50 . C51 . 1.355(11) yes
C51 . C52 . 1.378(13) yes
C51 . H165 . 1.041 no
C52 . C53 . 1.404(16) yes
C52 . H164 . 1.013 no
C53 . C54 . 1.377(12) yes
C53 . H163 . 1.022 no
C54 . H162 . 0.992 no
N55 . C56 . 1.28(2) yes
N55 . C60 . 1.394(17) yes
C56 . C57 . 1.42(2) yes
C56 . H142 . 1.055 no
C57 . C58 . 1.45(3) yes
C57 . H152 . 0.903 no
C58 . C59 . 1.32(3) yes
C58 . H157 . 0.995 no
C59 . C60 . 1.443(18) yes
C59 . H155 . 1.005 no
C60 . C61 . 1.43(2) yes
C61 . N62 . 1.265(15) yes
C61 . H148 . 1.015 no
N62 . C63 . 1.43(2) yes
C63 . C64 . 1.39(2) yes
C63 . C68 . 1.395(17) yes
C64 . C65 . 1.44(2) yes
C64 . H120 . 1.003 no
C65 . C66 . 1.377(19) yes
C65 . H147 . 0.972 no
C66 . C67 . 1.435(18) yes
C66 . C69 . 1.410(19) yes
C67 . C68 . 1.34(3) yes
C67 . H150 . 0.980 no
C68 . H166 . 1.006 no
C69 . N70 . 1.323(16) yes
N70 . C71 . 1.46(2) yes
C71 . C72 . 1.405(18) yes
C71 . N76 . 1.358(14) yes
C72 . C73 . 1.35(2) yes
C72 . H141 . 1.036 no
C73 . C74 . 1.469(19) yes
C73 . H156 . 1.012 no
C74 . C75 . 1.316(18) yes
C74 . H149 . 0.986 no
C75 . N76 . 1.409(18) yes
C75 . H139 . 1.016 no
N77 . C78 . 1.357(12) yes
N77 . C82 . 1.366(12) yes
C78 . C79 . 1.365(16) yes
C78 . H146 . 1.035 no
C79 . C80 . 1.379(16) yes
C79 . H143 . 0.996 no
C80 . C81 . 1.439(12) yes
C80 . H133 . 0.993 no
C81 . C82 . 1.379(13) yes
C81 . H122 . 0.991 no
C82 . C83 . 1.473(11) yes
C83 . N84 . 1.282(12) yes
C83 . H119 . 1.011 no
N84 . C85 . 1.436(10) yes
C85 . C86 . 1.371(11) yes
C85 . C90 . 1.408(12) yes
C86 . C87 . 1.400(10) yes
C86 . H121 . 1.003 no
C87 . C88 . 1.416(12) yes
C87 . H129 . 1.000 no
C88 . C89 . 1.401(12) yes
C88 . N91 . 1.421(10) yes
C89 . C90 . 1.390(12) yes
C89 . H131 . 0.980 no
C90 . H124 . 1.009 no
N91 . C92 . 1.248(12) yes
C92 . H115 . 1.018 no
Cl93 . O94 . 1.43779(10) yes
Cl93 . O95 . 1.43314(8) yes
Cl93 . O96 . 1.42780(8) yes
Cl93 . O97 . 1.45398(8) yes
Cl103 . O104 . 1.44593(10) yes
Cl103 . O105 . 1.47674(9) yes
Cl103 . O106 . 1.45873(7) yes
Cl103 . O107 . 1.45217(9) yes
Cl108 . O109 . 1.42676(8) yes
Cl108 . O110 . 1.45309(9) yes
Cl108 . O111 . 1.43807(10) yes
Cl108 . O112 . 1.43264(7) yes
Cl98 . O99 . 1.44474(10) yes
Cl98 . O100 . 1.46822(8) yes
Cl98 . O101 . 1.44598(9) yes
Cl98 . O102 . 1.415(4) yes
