#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/27/4062780.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_4062780
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0496380
_journal_year                    2004
_chemical_formula_sum            'C54 H72 Cu2 N4'
_chemical_formula_weight         904.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.099(2)
_cell_angle_beta                 91.754(3)
_cell_angle_gamma                90.797(3)
_cell_formula_units_Z            8
_cell_length_a                   10.6912(13)
_cell_length_b                   25.051(3)
_cell_length_c                   39.516(5)
_cell_measurement_temperature    194(2)
_cell_volume                     10550(2)
_diffrn_ambient_temperature      194(2)
_exptl_crystal_density_diffrn    1.139
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4062780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48305(8) 0.45147(3) 0.867555(19) 0.0446(2) Uani 1 1 d . . .
Cu2 Cu 0.56547(8) 0.40060(3) 0.908951(18) 0.0406(2) Uani 1 1 d . . .
Cu3 Cu 1.03840(10) 0.57910(4) 0.63273(2) 0.0715(3) Uani 1 1 d . . .
Cu4 Cu 0.95158(10) 0.61507(4) 0.58551(2) 0.0680(3) Uani 1 1 d . . .
Cu5 Cu 0.45559(9) 0.87705(3) 0.382685(19) 0.0548(3) Uani 1 1 d . . .
Cu6 Cu 0.55108(8) 0.95949(3) 0.392780(18) 0.0477(2) Uani 1 1 d . . .
Cu7 Cu 1.02376(8) 0.90247(3) 0.874294(18) 0.0445(2) Uani 1 1 d . . .
Cu8 Cu 0.96632(8) 0.98947(3) 0.888708(18) 0.0389(2) Uani 1 1 d . . .
N1 N 0.4459(5) 0.4693(2) 0.79536(13) 0.0456(14) Uani 1 1 d . . .
N2 N 0.4107(5) 0.5399(2) 0.82645(13) 0.0462(14) Uani 1 1 d . . .
N3 N 0.6789(6) 0.3015(2) 0.92681(13) 0.0508(16) Uani 1 1 d . . .
N4 N 0.6264(5) 0.34680(19) 0.97168(12) 0.0440(14) Uani 1 1 d . . .
N5 N 1.1106(6) 0.5021(3) 0.68223(15) 0.0629(17) Uani 1 1 d . . .
N6 N 1.0863(6) 0.5804(3) 0.70650(16) 0.0671(18) Uani 1 1 d . . .
N7 N 0.8985(6) 0.6542(2) 0.51639(15) 0.0593(17) Uani 1 1 d . . .
N8 N 0.8474(6) 0.7089(3) 0.55716(15) 0.0637(18) Uani 1 1 d . . .
N9 N 0.4110(5) 0.7777(2) 0.33954(12) 0.0484(15) Uani 1 1 d . . .
N10 N 0.3660(6) 0.7680(2) 0.39122(13) 0.0615(18) Uani 1 1 d . . .
N11 N 0.6487(5) 1.0538(2) 0.36297(11) 0.0352(13) Uani 1 1 d . . .
N12 N 0.6067(5) 1.0735(2) 0.41493(11) 0.0368(13) Uani 1 1 d . . .
N13 N 1.0644(6) 0.8138(2) 0.82412(13) 0.0595(18) Uani 1 1 d . . .
N14 N 1.1335(6) 0.7952(2) 0.87315(12) 0.0494(16) Uani 1 1 d . . .
N15 N 0.8735(5) 1.09134(19) 0.86777(11) 0.0328(12) Uani 1 1 d . . .
N16 N 0.8934(5) 1.09357(19) 0.92180(11) 0.0360(13) Uani 1 1 d . . .
C1 C 0.4398(6) 0.4876(3) 0.82894(15) 0.0419(16) Uani 1 1 d . . .
C2 C 0.4222(7) 0.5083(3) 0.77361(17) 0.055(2) Uani 1 1 d . . .
H2A H 0.4212 0.5043 0.7495 0.066 Uiso 1 1 calc R . .
C3 C 0.4009(7) 0.5524(3) 0.79254(17) 0.060(2) Uani 1 1 d . . .
H3A H 0.3824 0.5865 0.7847 0.072 Uiso 1 1 calc R . .
C4 C 0.4774(7) 0.4154(3) 0.78427(15) 0.0480(18) Uani 1 1 d . . .
C5 C 0.3826(7) 0.3778(3) 0.77679(18) 0.057(2) Uani 1 1 d . . .
C6 C 0.4166(8) 0.3264(3) 0.76573(19) 0.068(2) Uani 1 1 d . . .
H6A H 0.3530 0.2998 0.7608 0.082 Uiso 1 1 calc R . .
C7 C 0.5377(9) 0.3129(3) 0.76171(19) 0.066(2) Uani 1 1 d . . .
H7 H 0.5583 0.2776 0.7537 0.080 Uiso 1 1 calc R . .
C8 C 0.6315(8) 0.3512(3) 0.76932(17) 0.059(2) Uani 1 1 d . . .
H8 H 0.7162 0.3413 0.7663 0.070 Uiso 1 1 calc R . .
C9 C 0.6061(7) 0.4034(3) 0.78125(17) 0.0540(19) Uani 1 1 d . . .
C10 C 0.2439(8) 0.3919(4) 0.7811(2) 0.078(3) Uani 1 1 d . . .
H10 H 0.2364 0.4317 0.7814 0.094 Uiso 1 1 calc R . .
C11 C 0.1970(8) 0.3737(4) 0.8151(2) 0.098(3) Uani 1 1 d . . .
H11A H 0.2024 0.3347 0.8152 0.147 Uiso 1 1 calc R . .
H11B H 0.1098 0.3843 0.8179 0.147 Uiso 1 1 calc R . .
H11C H 0.2490 0.3905 0.8339 0.147 Uiso 1 1 calc R . .
C12 C 0.1600(8) 0.3666(4) 0.7517(2) 0.101(3) Uani 1 1 d . . .
H12A H 0.1861 0.3800 0.7303 0.151 Uiso 1 1 calc R . .
H12B H 0.0727 0.3761 0.7555 0.151 Uiso 1 1 calc R . .
H12C H 0.1678 0.3276 0.7506 0.151 Uiso 1 1 calc R . .
C13 C 0.7079(7) 0.4435(3) 0.7893(2) 0.064(2) Uani 1 1 d . . .
H13 H 0.6700 0.4758 0.8010 0.077 Uiso 1 1 calc R . .
C14 C 0.8051(9) 0.4230(4) 0.8131(2) 0.103(3) Uani 1 1 d . . .
H14A H 0.7638 0.4062 0.8315 0.154 Uiso 1 1 calc R . .
H14B H 0.8583 0.4529 0.8226 0.154 Uiso 1 1 calc R . .
H14C H 0.8566 0.3967 0.8007 0.154 Uiso 1 1 calc R . .
C15 C 0.7706(10) 0.4611(4) 0.7578(3) 0.124(4) Uani 1 1 d . . .
H15A H 0.8226 0.4322 0.7484 0.186 Uiso 1 1 calc R . .
H15B H 0.8231 0.4929 0.7640 0.186 Uiso 1 1 calc R . .
H15C H 0.7064 0.4697 0.7409 0.186 Uiso 1 1 calc R . .
C16 C 0.3935(7) 0.5776(3) 0.85500(16) 0.0447(17) Uani 1 1 d . . .
C17 C 0.2713(8) 0.5842(3) 0.86562(19) 0.060(2) Uani 1 1 d . . .
C18 C 0.2527(8) 0.6216(3) 0.8929(2) 0.069(2) Uani 1 1 d . . .
H18 H 0.1709 0.6274 0.9010 0.082 Uiso 1 1 calc R . .
C19 C 0.3544(11) 0.6505(3) 0.90795(19) 0.075(3) Uani 1 1 d . . .
H19 H 0.3413 0.6762 0.9263 0.089 Uiso 1 1 calc R . .
C20 C 0.4741(9) 0.6425(3) 0.8967(2) 0.064(2) Uani 1 1 d . . .
H20 H 0.5427 0.6623 0.9073 0.077 Uiso 1 1 calc R . .
C21 C 0.4934(8) 0.6048(3) 0.86941(18) 0.054(2) Uani 1 1 d . . .
C22 C 0.1625(8) 0.5529(4) 0.8496(2) 0.077(3) Uani 1 1 d . . .
H22 H 0.1951 0.5300 0.8301 0.092 Uiso 1 1 calc R . .
C23 C 0.0615(8) 0.5880(4) 0.8350(3) 0.104(3) Uani 1 1 d . . .
H23A H 0.0280 0.6116 0.8533 0.156 Uiso 1 1 calc R . .
H23B H -0.0061 0.5653 0.8243 0.156 Uiso 1 1 calc R . .
H23C H 0.0978 0.6098 0.8180 0.156 Uiso 1 1 calc R . .
C24 C 0.1076(10) 0.5157(4) 0.8739(3) 0.122(4) Uani 1 1 d . . .
H24A H 0.1754 0.4977 0.8855 0.183 Uiso 1 1 calc R . .
H24B H 0.0532 0.4890 0.8612 0.183 Uiso 1 1 calc R . .
H24C H 0.0587 0.5364 0.8906 0.183 Uiso 1 1 calc R . .
C25 C 0.6236(9) 0.5977(4) 0.8575(2) 0.077(3) Uani 1 1 d . . .
H25 H 0.6204 0.5686 0.8388 0.092 Uiso 1 1 calc R . .
C26 C 0.7130(8) 0.5803(3) 0.8849(2) 0.082(3) Uani 1 1 d . . .
H26A H 0.7147 0.6070 0.9043 0.123 Uiso 1 1 calc R . .
H26B H 0.7971 0.5768 0.8759 0.123 Uiso 1 1 calc R . .
H26C H 0.6849 0.5457 0.8923 0.123 Uiso 1 1 calc R . .
C27 C 0.6772(11) 0.6461(5) 0.8435(3) 0.154(5) Uani 1 1 d . . .
H27A H 0.6303 0.6536 0.8227 0.231 Uiso 1 1 calc R . .
H27B H 0.7651 0.6400 0.8382 0.231 Uiso 1 1 calc R . .
H27C H 0.6717 0.6767 0.8602 0.231 Uiso 1 1 calc R . .
C28 C 0.6274(6) 0.3492(2) 0.93736(15) 0.0399(16) Uani 1 1 d . . .
C29 C 0.7041(10) 0.2722(3) 0.95431(19) 0.093(3) Uani 1 1 d . . .
H29 H 0.7383 0.2374 0.9534 0.111 Uiso 1 1 calc R . .
C30 C 0.6733(9) 0.3003(3) 0.98193(19) 0.083(3) Uani 1 1 d . . .
H30 H 0.6820 0.2902 1.0046 0.099 Uiso 1 1 calc R . .
C31 C 0.7064(8) 0.2859(2) 0.89209(15) 0.0450(18) Uani 1 1 d . . .
C32 C 0.8280(7) 0.2944(2) 0.88141(17) 0.0470(18) Uani 1 1 d . . .
C33 C 0.8518(7) 0.2784(3) 0.84781(18) 0.0535(19) Uani 1 1 d . . .
H33 H 0.9337 0.2830 0.8397 0.064 Uiso 1 1 calc R . .
C34 C 0.7599(8) 0.2561(3) 0.82621(18) 0.058(2) Uani 1 1 d . . .
H34 H 0.7780 0.2466 0.8032 0.069 Uiso 1 1 calc R . .
C35 C 0.6430(8) 0.2476(3) 0.83736(19) 0.059(2) Uani 1 1 d . . .
H35 H 0.5802 0.2315 0.8223 0.071 Uiso 1 1 calc R . .
C36 C 0.6141(7) 0.2627(3) 0.87155(18) 0.0495(19) Uani 1 1 d . . .
C37 C 0.9307(8) 0.3205(3) 0.90472(19) 0.063(2) Uani 1 1 d . . .
H37 H 0.8986 0.3226 0.9283 0.076 Uiso 1 1 calc R . .
C38 C 0.9587(10) 0.3775(3) 0.8959(2) 0.107(4) Uani 1 1 d . . .
H38A H 1.0025 0.3767 0.8744 0.161 Uiso 1 1 calc R . .
H38B H 1.0115 0.3958 0.9140 0.161 Uiso 1 1 calc R . .
H38C H 0.8801 0.3967 0.8935 0.161 Uiso 1 1 calc R . .
C39 C 1.0478(9) 0.2856(4) 0.9049(3) 0.120(4) Uani 1 1 d . . .
H39A H 1.0266 0.2508 0.9132 0.181 Uiso 1 1 calc R . .
H39B H 1.1130 0.3034 0.9198 0.181 Uiso 1 1 calc R . .
H39C H 1.0783 0.2803 0.8818 0.181 Uiso 1 1 calc R . .
C40 C 0.4810(8) 0.2529(3) 0.8838(2) 0.074(3) Uani 1 1 d . . .
H40 H 0.4731 0.2735 0.9062 0.089 Uiso 1 1 calc R . .
C41 C 0.3808(10) 0.2731(4) 0.8593(3) 0.138(5) Uani 1 1 d . . .
H41A H 0.3891 0.2548 0.8367 0.207 Uiso 1 1 calc R . .
H41B H 0.3918 0.3117 0.8579 0.207 Uiso 1 1 calc R . .
H41C H 0.2975 0.2655 0.8677 0.207 Uiso 1 1 calc R . .
C42 C 0.4623(10) 0.1939(4) 0.8892(3) 0.126(4) Uani 1 1 d . . .
H42A H 0.4851 0.1723 0.8687 0.189 Uiso 1 1 calc R . .
H42B H 0.3744 0.1869 0.8940 0.189 Uiso 1 1 calc R . .
H42C H 0.5155 0.1844 0.9085 0.189 Uiso 1 1 calc R . .
C43 C 0.5891(7) 0.3901(2) 0.99506(15) 0.0404(17) Uani 1 1 d . . .
C44 C 0.6801(7) 0.4257(3) 1.00832(18) 0.0520(19) Uani 1 1 d . . .
C45 C 0.6454(8) 0.4649(3) 1.03250(18) 0.059(2) Uani 1 1 d . . .
H45 H 0.7064 0.4896 1.0426 0.071 Uiso 1 1 calc R . .
C46 C 0.5237(8) 0.4684(3) 1.04193(17) 0.057(2) Uani 1 1 d . . .
H46 H 0.5008 0.4954 1.0586 0.068 Uiso 1 1 calc R . .
C47 C 0.4350(7) 0.4335(3) 1.02777(16) 0.0506(19) Uani 1 1 d . . .
H47 H 0.3509 0.4371 1.0345 0.061 Uiso 1 1 calc R . .
C48 C 0.4638(7) 0.3934(2) 1.00402(15) 0.0441(17) Uani 1 1 d . . .
C49 C 0.8156(8) 0.4223(4) 0.9968(2) 0.081(3) Uani 1 1 d . . .
H49 H 0.8217 0.3881 0.9824 0.098 Uiso 1 1 calc R . .
C50 C 0.8479(8) 0.4673(4) 0.9745(2) 0.095(3) Uani 1 1 d . . .
H50A H 0.8388 0.5019 0.9874 0.143 Uiso 1 1 calc R . .
H50B H 0.7913 0.4654 0.9545 0.143 Uiso 1 1 calc R . .
H50C H 0.9345 0.4636 0.9673 0.143 Uiso 1 1 calc R . .
C51 C 0.9070(10) 0.4186(5) 1.0264(3) 0.159(6) Uani 1 1 d . . .
H51A H 0.8977 0.4497 1.0426 0.238 Uiso 1 1 calc R . .
H51B H 0.9925 0.4180 1.0182 0.238 Uiso 1 1 calc R . .
H51C H 0.8899 0.3858 1.0377 0.238 Uiso 1 1 calc R . .
C52 C 0.3651(9) 0.3543(3) 0.9888(2) 0.078(3) Uani 1 1 d . . .
H52 H 0.3970 0.3376 0.9671 0.094 Uiso 1 1 calc R . .
C53 C 0.2408(9) 0.3794(5) 0.9810(3) 0.159(6) Uani 1 1 d . . .
H53A H 0.2145 0.4012 1.0010 0.239 Uiso 1 1 calc R . .
H53B H 0.1780 0.3512 0.9750 0.239 Uiso 1 1 calc R . .
H53C H 0.2493 0.4020 0.9620 0.239 Uiso 1 1 calc R . .
C54 C 0.3482(12) 0.3085(4) 1.0141(3) 0.153(6) Uani 1 1 d . . .
H54A H 0.4079 0.2800 1.0089 0.229 Uiso 1 1 calc R . .
H54B H 0.2627 0.2938 1.0117 0.229 Uiso 1 1 calc R . .
H54C H 0.3635 0.3234 1.0375 0.229 Uiso 1 1 calc R . .
C55 C 1.0853(7) 0.5544(3) 0.67511(18) 0.062(2) Uani 1 1 d . . .
C56 C 1.1272(9) 0.4975(4) 0.7174(2) 0.082(3) Uani 1 1 d . . .
H56 H 1.1452 0.4659 0.7284 0.099 Uiso 1 1 calc R . .
C57 C 1.1123(8) 0.5470(4) 0.7322(2) 0.077(3) Uani 1 1 d . . .
H57 H 1.1186 0.5571 0.7558 0.093 Uiso 1 1 calc R . .
C58 C 1.1258(9) 0.4587(3) 0.6562(2) 0.069(2) Uani 1 1 d . . .
C59 C 1.2471(9) 0.4510(4) 0.6432(3) 0.092(3) Uani 1 1 d . . .
C60 C 1.2595(11) 0.4104(5) 0.6182(3) 0.137(5) Uani 1 1 d . . .
H60 H 1.3385 0.4040 0.6084 0.164 Uiso 1 1 calc R . .
C61 C 1.1587(13) 0.3794(5) 0.6076(3) 0.131(5) Uani 1 1 d . . .
H61 H 1.1684 0.3513 0.5905 0.157 Uiso 1 1 calc R . .
C62 C 1.0416(12) 0.3878(4) 0.6212(3) 0.124(4) Uani 1 1 d . . .
H62 H 0.9728 0.3658 0.6128 0.149 Uiso 1 1 calc R . .
C63 C 1.0233(10) 0.4266(4) 0.6461(2) 0.090(3) Uani 1 1 d . . .
C64 C 1.3616(11) 0.4844(5) 0.6556(4) 0.143(6) Uani 1 1 d . . .
H64 H 1.3334 0.5130 0.6726 0.171 Uiso 1 1 calc R . .
C65 C 1.4123(14) 0.5117(6) 0.6255(4) 0.209(8) Uani 1 1 d . . .
H65A H 1.4134 0.4858 0.6057 0.313 Uiso 1 1 calc R . .
H65B H 1.4975 0.5251 0.6310 0.313 Uiso 1 1 calc R . .
H65C H 1.3586 0.5416 0.6203 0.313 Uiso 1 1 calc R . .
C66 C 1.4544(11) 0.4466(6) 0.6749(3) 0.164(6) Uani 1 1 d . . .
H66A H 1.4099 0.4300 0.6929 0.246 Uiso 1 1 calc R . .
H66B H 1.5255 0.4679 0.6850 0.246 Uiso 1 1 calc R . .
H66C H 1.4849 0.4186 0.6588 0.246 Uiso 1 1 calc R . .
C67 C 0.8922(11) 0.4346(5) 0.6607(3) 0.124(5) Uani 1 1 d . . .
H67 H 0.8960 0.4654 0.6783 0.149 Uiso 1 1 calc R . .
C68 C 0.7940(11) 0.4477(5) 0.6310(4) 0.160(5) Uani 1 1 d . . .
H68A H 0.8234 0.4791 0.6199 0.240 Uiso 1 1 calc R . .
H68B H 0.7121 0.4549 0.6406 0.240 Uiso 1 1 calc R . .
H68C H 0.7866 0.4169 0.6142 0.240 Uiso 1 1 calc R . .
C69 C 0.8560(12) 0.3842(6) 0.6773(3) 0.170(6) Uani 1 1 d . . .
H69A H 0.8068 0.3604 0.6611 0.256 Uiso 1 1 calc R . .
H69B H 0.8060 0.3937 0.6972 0.256 Uiso 1 1 calc R . .
H69C H 0.9319 0.3660 0.6845 0.256 Uiso 1 1 calc R . .
C70 C 1.0657(8) 0.6371(3) 0.7118(2) 0.065(2) Uani 1 1 d . . .
C71 C 1.1693(9) 0.6712(4) 0.7167(2) 0.075(3) Uani 1 1 d . . .
C72 C 1.1468(10) 0.7272(4) 0.7208(2) 0.087(3) Uani 1 1 d . . .
H72 H 1.2150 0.7520 0.7240 0.104 Uiso 1 1 calc R . .
C73 C 1.0279(12) 0.7451(4) 0.7203(2) 0.096(3) Uani 1 1 d . . .
H73 H 1.0140 0.7825 0.7227 0.115 Uiso 1 1 calc R . .
C74 C 0.9220(11) 0.7090(4) 0.7164(2) 0.099(3) Uani 1 1 d . . .
H74 H 0.8396 0.7226 0.7168 0.119 Uiso 1 1 calc R . .
C75 C 0.9399(9) 0.6539(4) 0.7121(2) 0.084(3) Uani 1 1 d . . .
C76 C 1.3012(9) 0.6510(4) 0.7156(3) 0.095(3) Uani 1 1 d . . .
H76 H 1.2991 0.6121 0.7198 0.114 Uiso 1 1 calc R . .
C77 C 1.3494(10) 0.6567(5) 0.6790(3) 0.142(5) Uani 1 1 d . . .
H77A H 1.2966 0.6348 0.6626 0.212 Uiso 1 1 calc R . .
H77B H 1.4360 0.6446 0.6779 0.212 Uiso 1 1 calc R . .
H77C H 1.3457 0.6943 0.6737 0.212 Uiso 1 1 calc R . .
C78 C 1.3854(10) 0.6804(4) 0.7434(3) 0.122(4) Uani 1 1 d . . .
H78A H 1.4042 0.7167 0.7371 0.182 Uiso 1 1 calc R . .
H78B H 1.4636 0.6609 0.7459 0.182 Uiso 1 1 calc R . .
H78C H 1.3422 0.6824 0.7650 0.182 Uiso 1 1 calc R . .
C79 C 0.8254(10) 0.6162(4) 0.7093(3) 0.112(4) Uani 1 1 d . . .
H79 H 0.8561 0.5798 0.7020 0.135 Uiso 1 1 calc R . .
C80 C 0.7312(10) 0.6314(6) 0.6819(3) 0.165(6) Uani 1 1 d . . .
H80A H 0.6737 0.6011 0.6759 0.247 Uiso 1 1 calc R . .
H80B H 0.7758 0.6404 0.6617 0.247 Uiso 1 1 calc R . .
H80C H 0.6836 0.6624 0.6905 0.247 Uiso 1 1 calc R . .
C81 C 0.7677(13) 0.6120(5) 0.7444(4) 0.170(6) Uani 1 1 d . . .
H81A H 0.8313 0.5998 0.7603 0.255 Uiso 1 1 calc R . .
H81B H 0.6973 0.5864 0.7423 0.255 Uiso 1 1 calc R . .
H81C H 0.7380 0.6472 0.7528 0.255 Uiso 1 1 calc R . .
C82 C 0.8925(7) 0.6575(3) 0.55066(17) 0.0540(19) Uani 1 1 d . . .
C83 C 0.8602(8) 0.6995(3) 0.5015(2) 0.063(2) Uani 1 1 d . . .
H83 H 0.8582 0.7054 0.4780 0.076 Uiso 1 1 calc R . .
C84 C 0.8263(8) 0.7337(3) 0.5271(2) 0.066(2) Uani 1 1 d . . .
H84 H 0.7938 0.7685 0.5251 0.079 Uiso 1 1 calc R . .
C85 C 0.9232(8) 0.6053(3) 0.49569(19) 0.061(2) Uani 1 1 d . . .
C86 C 0.8240(8) 0.5682(3) 0.4886(2) 0.075(3) Uani 1 1 d . . .
C87 C 0.8476(10) 0.5233(4) 0.4671(2) 0.089(3) Uani 1 1 d . . .
H87 H 0.7826 0.4977 0.4612 0.107 Uiso 1 1 calc R . .
C88 C 0.9661(11) 0.5157(4) 0.4542(2) 0.089(3) Uani 1 1 d . . .
H88 H 0.9822 0.4841 0.4404 0.107 Uiso 1 1 calc R . .
C89 C 1.0594(10) 0.5529(3) 0.4608(2) 0.088(3) Uani 1 1 d . . .
H89 H 1.1378 0.5475 0.4505 0.105 Uiso 1 1 calc R . .
C90 C 1.0429(8) 0.5986(3) 0.4823(2) 0.071(2) Uani 1 1 d . . .
C91 C 0.6958(9) 0.5757(4) 0.5035(3) 0.094(3) Uani 1 1 d . . .
H91 H 0.6917 0.6135 0.5132 0.113 Uiso 1 1 calc R . .
C92 C 0.6705(9) 0.5406(4) 0.5311(3) 0.106(3) Uani 1 1 d . . .
H92A H 0.6607 0.5035 0.5217 0.159 Uiso 1 1 calc R . .
H92B H 0.5935 0.5519 0.5423 0.159 Uiso 1 1 calc R . .
H92C H 0.7406 0.5433 0.5478 0.159 Uiso 1 1 calc R . .
C93 C 0.5960(9) 0.5683(5) 0.4746(3) 0.135(4) Uani 1 1 d . . .
H93A H 0.5851 0.5301 0.4677 0.202 Uiso 1 1 calc R . .
H93B H 0.6229 0.5873 0.4552 0.202 Uiso 1 1 calc R . .
H93C H 0.5164 0.5827 0.4824 0.202 Uiso 1 1 calc R . .
C94 C 1.1491(9) 0.6398(3) 0.4905(3) 0.085(3) Uani 1 1 d . . .
H94 H 1.1101 0.6750 0.4970 0.102 Uiso 1 1 calc R . .
C95 C 1.2322(10) 0.6254(5) 0.5200(2) 0.129(4) Uani 1 1 d . . .
H95A H 1.1867 0.6304 0.5411 0.194 Uiso 1 1 calc R . .
H95B H 1.3073 0.6484 0.5215 0.194 Uiso 1 1 calc R . .
H95C H 1.2566 0.5879 0.5165 0.194 Uiso 1 1 calc R . .
C96 C 1.2307(9) 0.6473(4) 0.4597(2) 0.103(3) Uani 1 1 d . . .
H96A H 1.2636 0.6126 0.4514 0.154 Uiso 1 1 calc R . .
H96B H 1.3004 0.6720 0.4665 0.154 Uiso 1 1 calc R . .
H96C H 1.1800 0.6621 0.4416 0.154 Uiso 1 1 calc R . .
C97 C 0.8179(8) 0.7327(3) 0.59086(18) 0.061(2) Uani 1 1 d . . .
C98 C 0.9125(8) 0.7588(3) 0.6105(2) 0.067(2) Uani 1 1 d . . .
C99 C 0.8770(11) 0.7852(3) 0.6413(2) 0.088(3) Uani 1 1 d . . .
H99 H 0.9385 0.8044 0.6553 0.105 Uiso 1 1 calc R . .
C100 C 0.7556(10) 0.7838(4) 0.6515(3) 0.097(3) Uani 1 1 d . . .
H100 H 0.7351 0.8016 0.6726 0.116 Uiso 1 1 calc R . .
C101 C 0.6645(10) 0.7574(4) 0.6322(2) 0.097(3) Uani 1 1 d . . .
H101 H 0.5809 0.7573 0.6397 0.116 Uiso 1 1 calc R . .
C102 C 0.6927(8) 0.7302(3) 0.6009(2) 0.073(2) Uani 1 1 d . . .
C103 C 0.5933(9) 0.6990(4) 0.5785(2) 0.087(3) Uani 1 1 d . . .
H103 H 0.6278 0.6892 0.5557 0.105 Uiso 1 1 calc R . .
C104 C 0.5610(11) 0.6487(4) 0.5956(3) 0.141(5) Uani 1 1 d . . .
H10A H 0.6369 0.6279 0.5988 0.212 Uiso 1 1 calc R . .
H10B H 0.4998 0.6272 0.5813 0.212 Uiso 1 1 calc R . .
H10C H 0.5253 0.6584 0.6177 0.212 Uiso 1 1 calc R . .
C105 C 0.4748(10) 0.7320(5) 0.5744(3) 0.131(4) Uani 1 1 d . . .
H10D H 0.4420 0.7420 0.5968 0.196 Uiso 1 1 calc R . .
H10E H 0.4116 0.7106 0.5607 0.196 Uiso 1 1 calc R . .
H10F H 0.4950 0.7644 0.5630 0.196 Uiso 1 1 calc R . .
C106 C 1.0489(8) 0.7610(4) 0.5981(2) 0.090(3) Uani 1 1 d . . .
H106 H 1.0600 0.7286 0.5822 0.108 Uiso 1 1 calc R . .
C107 C 1.1453(9) 0.7580(4) 0.6271(3) 0.122(4) Uani 1 1 d . . .
H10G H 1.2293 0.7553 0.6179 0.184 Uiso 1 1 calc R . .
H10H H 1.1276 0.7265 0.6396 0.184 Uiso 1 1 calc R . .
H10I H 1.1411 0.7904 0.6425 0.184 Uiso 1 1 calc R . .
C108 C 1.0700(10) 0.8086(5) 0.5785(3) 0.146(5) Uani 1 1 d . . .
H10J H 1.0682 0.8411 0.5938 0.219 Uiso 1 1 calc R . .
H10K H 1.0040 0.8101 0.5608 0.219 Uiso 1 1 calc R . .
H10L H 1.1516 0.8061 0.5679 0.219 Uiso 1 1 calc R . .
C109 C 0.4044(7) 0.8063(3) 0.37021(16) 0.051(2) Uani 1 1 d . . .
C110 C 0.3789(7) 0.7243(3) 0.34180(17) 0.060(2) Uani 1 1 d . . .
H110 H 0.3779 0.6969 0.3239 0.072 Uiso 1 1 calc R . .
C111 C 0.3496(8) 0.7186(3) 0.37422(18) 0.068(2) Uani 1 1 d . . .
H111 H 0.3228 0.6866 0.3835 0.081 Uiso 1 1 calc R . .
C112 C 0.4373(7) 0.8009(2) 0.30832(15) 0.0414(17) Uani 1 1 d . . .
C113 C 0.5628(7) 0.8088(3) 0.30052(17) 0.0525(19) Uani 1 1 d . . .
C114 C 0.5860(8) 0.8296(3) 0.26966(17) 0.057(2) Uani 1 1 d . . .
H114 H 0.6698 0.8353 0.2632 0.068 Uiso 1 1 calc R . .
C115 C 0.4874(9) 0.8421(3) 0.24814(17) 0.061(2) Uani 1 1 d . . .
H115 H 0.5051 0.8557 0.2269 0.073 Uiso 1 1 calc R . .
C116 C 0.3665(8) 0.8354(3) 0.25660(16) 0.0521(19) Uani 1 1 d . . .
H116 H 0.3006 0.8449 0.2416 0.063 Uiso 1 1 calc R . .
C117 C 0.3389(7) 0.8143(2) 0.28768(16) 0.0450(18) Uani 1 1 d . . .
C118 C 0.6690(7) 0.7962(3) 0.32440(18) 0.062(2) Uani 1 1 d . . .
H118 H 0.6328 0.7947 0.3474 0.075 Uiso 1 1 calc R . .
C119 C 0.7710(8) 0.8387(4) 0.3278(2) 0.100(3) Uani 1 1 d . . .
H11D H 0.8404 0.8266 0.3419 0.151 Uiso 1 1 calc R . .
H11E H 0.7376 0.8719 0.3384 0.151 Uiso 1 1 calc R . .
H11F H 0.8011 0.8452 0.3052 0.151 Uiso 1 1 calc R . .
C120 C 0.7196(11) 0.7425(4) 0.3154(3) 0.149(5) Uani 1 1 d . . .
H12D H 0.6507 0.7161 0.3129 0.224 Uiso 1 1 calc R . .
H12E H 0.7786 0.7328 0.3333 0.224 Uiso 1 1 calc R . .
H12F H 0.7629 0.7430 0.2939 0.224 Uiso 1 1 calc R . .
C121 C 0.2011(7) 0.8071(3) 0.29790(17) 0.055(2) Uani 1 1 d . . .
H121 H 0.2022 0.7846 0.3178 0.066 Uiso 1 1 calc R . .
C122 C 0.1496(9) 0.8604(4) 0.3097(2) 0.099(3) Uani 1 1 d . . .
H12G H 0.1348 0.8816 0.2902 0.149 Uiso 1 1 calc R . .
H12H H 0.2098 0.8793 0.3257 0.149 Uiso 1 1 calc R . .
H12I H 0.0706 0.8550 0.3210 0.149 Uiso 1 1 calc R . .
C123 C 0.1225(8) 0.7779(4) 0.2706(2) 0.109(4) Uani 1 1 d . . .
H12J H 0.0371 0.7736 0.2784 0.164 Uiso 1 1 calc R . .
H12K H 0.1578 0.7426 0.2650 0.164 Uiso 1 1 calc R . .
H12L H 0.1208 0.7984 0.2503 0.164 Uiso 1 1 calc R . .
C124 C 0.3411(9) 0.7792(3) 0.42712(16) 0.057(2) Uani 1 1 d . . .
C125 C 0.4429(10) 0.7761(3) 0.4484(2) 0.076(3) Uani 1 1 d . . .
C126 C 0.4263(10) 0.7836(4) 0.4839(2) 0.085(3) Uani 1 1 d . . .
H126 H 0.4947 0.7819 0.4997 0.102 Uiso 1 1 calc R . .
C127 C 0.3075(12) 0.7935(4) 0.4945(2) 0.095(3) Uani 1 1 d . . .
H127 H 0.2936 0.7971 0.5181 0.114 Uiso 1 1 calc R . .
C128 C 0.2075(9) 0.7983(3) 0.4722(2) 0.080(3) Uani 1 1 d . . .
H128 H 0.1273 0.8064 0.4808 0.097 Uiso 1 1 calc R . .
C129 C 0.2224(9) 0.7913(3) 0.4372(2) 0.069(2) Uani 1 1 d . . .
C130 C 0.5697(10) 0.7636(4) 0.4371(2) 0.092(3) Uani 1 1 d . . .
H130 H 0.5685 0.7680 0.4122 0.110 Uiso 1 1 calc R . .
C131 C 0.6760(9) 0.8012(4) 0.4530(2) 0.114(4) Uani 1 1 d . . .
H13A H 0.6844 0.7969 0.4774 0.171 Uiso 1 1 calc R . .
H13B H 0.6558 0.8385 0.4493 0.171 Uiso 1 1 calc R . .
H13C H 0.7550 0.7921 0.4422 0.171 Uiso 1 1 calc R . .
C132 C 0.6034(11) 0.7076(5) 0.4413(3) 0.148(5) Uani 1 1 d . . .
H13D H 0.6308 0.7038 0.4649 0.223 Uiso 1 1 calc R . .
H13E H 0.6715 0.6975 0.4262 0.223 Uiso 1 1 calc R . .
H13F H 0.5304 0.6842 0.4356 0.223 Uiso 1 1 calc R . .
C133 C 0.1167(9) 0.7983(4) 0.4127(2) 0.084(3) Uani 1 1 d . . .
H133 H 0.1493 0.7915 0.3893 0.101 Uiso 1 1 calc R . .
C134 C 0.0697(12) 0.8537(5) 0.4155(3) 0.149(5) Uani 1 1 d . . .
H13G H 0.0269 0.8600 0.4369 0.224 Uiso 1 1 calc R . .
H13H H 0.0109 0.8587 0.3965 0.224 Uiso 1 1 calc R . .
H13I H 0.1401 0.8790 0.4148 0.224 Uiso 1 1 calc R . .
C135 C 0.0124(10) 0.7585(4) 0.4164(3) 0.128(4) Uani 1 1 d . . .
H13J H 0.0460 0.7223 0.4153 0.193 Uiso 1 1 calc R . .
H13K H -0.0505 0.7613 0.3981 0.193 Uiso 1 1 calc R . .
H13L H -0.0264 0.7661 0.4384 0.193 Uiso 1 1 calc R . .
C136 C 0.6085(6) 1.0308(3) 0.39148(15) 0.0397(16) Uani 1 1 d . . .
C137 C 0.6667(6) 1.1077(3) 0.36870(15) 0.0399(16) Uani 1 1 d . . .
H137 H 0.6927 1.1318 0.3526 0.048 Uiso 1 1 calc R . .
C138 C 0.6411(6) 1.1204(3) 0.40112(16) 0.0436(17) Uani 1 1 d . . .
H138 H 0.6456 1.1551 0.4125 0.052 Uiso 1 1 calc R . .
C139 C 0.6723(6) 1.0229(2) 0.33195(14) 0.0359(16) Uani 1 1 d . . .
C140 C 0.5745(7) 1.0106(3) 0.30871(15) 0.0459(18) Uani 1 1 d . . .
C141 C 0.6026(8) 0.9825(3) 0.27891(16) 0.059(2) Uani 1 1 d . . .
H141 H 0.5379 0.9744 0.2623 0.071 Uiso 1 1 calc R . .
C142 C 0.7207(8) 0.9660(3) 0.27255(17) 0.057(2) Uani 1 1 d . . .
H142 H 0.7375 0.9465 0.2517 0.069 Uiso 1 1 calc R . .
C143 C 0.8141(7) 0.9772(3) 0.29578(16) 0.0523(19) Uani 1 1 d . . .
H143 H 0.8959 0.9649 0.2911 0.063 Uiso 1 1 calc R . .
C144 C 0.7939(7) 1.0063(3) 0.32633(15) 0.0421(17) Uani 1 1 d . . .
C145 C 0.4421(7) 1.0287(4) 0.31585(17) 0.066(2) Uani 1 1 d . . .
H145 H 0.4397 1.0396 0.3407 0.079 Uiso 1 1 calc R . .
C146 C 0.3441(8) 0.9834(4) 0.30829(19) 0.093(3) Uani 1 1 d . . .
H14D H 0.2606 0.9969 0.3133 0.140 Uiso 1 1 calc R . .
H14E H 0.3630 0.9538 0.3225 0.140 Uiso 1 1 calc R . .
H14F H 0.3464 0.9706 0.2843 0.140 Uiso 1 1 calc R . .
C147 C 0.4132(8) 1.0784(4) 0.2968(3) 0.103(3) Uani 1 1 d . . .
H14G H 0.4782 1.1059 0.3025 0.154 Uiso 1 1 calc R . .
H14H H 0.3316 1.0923 0.3034 0.154 Uiso 1 1 calc R . .
H14I H 0.4114 1.0689 0.2723 0.154 Uiso 1 1 calc R . .
C148 C 0.8985(6) 1.0182(3) 0.35294(16) 0.0494(18) Uani 1 1 d . . .
H148 H 0.8612 1.0379 0.3730 0.059 Uiso 1 1 calc R . .
C149 C 0.9524(9) 0.9664(3) 0.3649(2) 0.091(3) Uani 1 1 d . . .
H14J H 0.8844 0.9437 0.3722 0.136 Uiso 1 1 calc R . .
H14K H 1.0118 0.9749 0.3840 0.136 Uiso 1 1 calc R . .
H14L H 0.9955 0.9475 0.3462 0.136 Uiso 1 1 calc R . .
C150 C 1.0014(8) 1.0542(4) 0.3401(2) 0.084(3) Uani 1 1 d . . .
H15D H 1.0430 1.0351 0.3212 0.126 Uiso 1 1 calc R . .
H15E H 1.0629 1.0636 0.3586 0.126 Uiso 1 1 calc R . .
H15F H 0.9641 1.0869 0.3324 0.126 Uiso 1 1 calc R . .
C151 C 0.5791(7) 1.0714(3) 0.45006(15) 0.0453(18) Uani 1 1 d . . .
C152 C 0.4569(6) 1.0782(3) 0.46018(15) 0.0487(18) Uani 1 1 d . . .
C153 C 0.4371(7) 1.0780(3) 0.49502(17) 0.065(2) Uani 1 1 d . . .
H153 H 0.3551 1.0840 0.5029 0.078 Uiso 1 1 calc R . .
C154 C 0.5296(8) 1.0697(3) 0.51777(17) 0.062(2) Uani 1 1 d . . .
H154 H 0.5124 1.0693 0.5412 0.074 Uiso 1 1 calc R . .
C155 C 0.6495(8) 1.0618(3) 0.50682(16) 0.059(2) Uani 1 1 d . . .
H155 H 0.7147 1.0565 0.5231 0.071 Uiso 1 1 calc R . .
C156 C 0.6777(6) 1.0613(3) 0.47272(15) 0.0466(18) Uani 1 1 d . . .
C157 C 0.3525(7) 1.0862(4) 0.43479(18) 0.066(2) Uani 1 1 d . . .
H157 H 0.3908 1.0866 0.4120 0.079 Uiso 1 1 calc R . .
C158 C 0.2553(8) 1.0419(4) 0.4324(2) 0.091(3) Uani 1 1 d . . .
H15G H 0.2952 1.0078 0.4260 0.136 Uiso 1 1 calc R . .
H15H H 0.1912 1.0491 0.4151 0.136 Uiso 1 1 calc R . .
H15I H 0.2163 1.0399 0.4544 0.136 Uiso 1 1 calc R . .
C159 C 0.2935(10) 1.1395(4) 0.4418(2) 0.108(3) Uani 1 1 d . . .
H15J H 0.2686 1.1433 0.4655 0.162 Uiso 1 1 calc R . .
H15K H 0.2195 1.1421 0.4268 0.162 Uiso 1 1 calc R . .
H15L H 0.3537 1.1680 0.4377 0.162 Uiso 1 1 calc R . .
C160 C 0.8094(7) 1.0497(3) 0.46101(17) 0.060(2) Uani 1 1 d . . .
H160 H 0.8139 1.0609 0.4373 0.072 Uiso 1 1 calc R . .
C161 C 0.8360(8) 0.9904(3) 0.4597(2) 0.082(3) Uani 1 1 d . . .
H16A H 0.8336 0.9780 0.4827 0.123 Uiso 1 1 calc R . .
H16B H 0.9191 0.9839 0.4506 0.123 Uiso 1 1 calc R . .
H16C H 0.7726 0.9708 0.4451 0.123 Uiso 1 1 calc R . .
C162 C 0.9124(8) 1.0804(4) 0.4819(2) 0.099(3) Uani 1 1 d . . .
H16D H 0.8952 1.1188 0.4827 0.149 Uiso 1 1 calc R . .
H16E H 0.9931 1.0737 0.4714 0.149 Uiso 1 1 calc R . .
H16F H 0.9152 1.0685 0.5050 0.149 Uiso 1 1 calc R . .
C163 C 1.0745(7) 0.8347(2) 0.85684(16) 0.0484(19) Uani 1 1 d . . .
C164 C 1.1174(9) 0.7630(3) 0.82029(18) 0.082(3) Uani 1 1 d . . .
H164 H 1.1232 0.7408 0.7999 0.098 Uiso 1 1 calc R . .
C165 C 1.1580(9) 0.7520(3) 0.85116(18) 0.079(3) Uani 1 1 d . . .
H165 H 1.1971 0.7199 0.8570 0.094 Uiso 1 1 calc R . .
C166 C 1.0100(9) 0.8414(3) 0.79586(15) 0.054(2) Uani 1 1 d . . .
C167 C 1.0904(9) 0.8752(3) 0.78053(18) 0.062(2) Uani 1 1 d . . .
C168 C 1.0338(9) 0.9002(3) 0.75274(19) 0.073(3) Uani 1 1 d . . .
H168 H 1.0834 0.9230 0.7402 0.088 Uiso 1 1 calc R . .
C169 C 0.9108(9) 0.8923(3) 0.7437(2) 0.075(3) Uani 1 1 d . . .
H169 H 0.8756 0.9101 0.7253 0.090 Uiso 1 1 calc R . .
C170 C 0.8382(9) 0.8592(3) 0.7608(2) 0.073(2) Uani 1 1 d . . .
H170 H 0.7524 0.8545 0.7542 0.087 Uiso 1 1 calc R . .
C171 C 0.8852(9) 0.8325(3) 0.78721(18) 0.061(2) Uani 1 1 d . . .
C172 C 1.2235(10) 0.8853(4) 0.7907(2) 0.084(3) Uani 1 1 d . . .
H172 H 1.2434 0.8626 0.8099 0.101 Uiso 1 1 calc R . .
C173 C 1.2501(10) 0.9431(4) 0.8033(2) 0.107(4) Uani 1 1 d . . .
H17A H 1.2396 0.9662 0.7845 0.161 Uiso 1 1 calc R . .
H17B H 1.3362 0.9467 0.8126 0.161 Uiso 1 1 calc R . .
H17C H 1.1918 0.9538 0.8211 0.161 Uiso 1 1 calc R . .
C174 C 1.3096(11) 0.8680(5) 0.7617(3) 0.146(5) Uani 1 1 d . . .
H17D H 1.2968 0.8297 0.7554 0.219 Uiso 1 1 calc R . .
H17E H 1.3970 0.8748 0.7691 0.219 Uiso 1 1 calc R . .
H17F H 1.2901 0.8884 0.7420 0.219 Uiso 1 1 calc R . .
C175 C 0.8017(10) 0.7946(4) 0.8060(2) 0.094(3) Uani 1 1 d . . .
H175 H 0.8591 0.7698 0.8174 0.113 Uiso 1 1 calc R . .
C176 C 0.7284(11) 0.8195(4) 0.8316(3) 0.126(4) Uani 1 1 d . . .
H17G H 0.7822 0.8424 0.8472 0.189 Uiso 1 1 calc R . .
H17H H 0.6880 0.7920 0.8442 0.189 Uiso 1 1 calc R . .
H17I H 0.6643 0.8412 0.8212 0.189 Uiso 1 1 calc R . .
C177 C 0.7191(19) 0.7602(6) 0.7814(3) 0.294(14) Uani 1 1 d . . .
H17J H 0.6647 0.7375 0.7940 0.441 Uiso 1 1 calc R . .
H17K H 0.7713 0.7376 0.7665 0.441 Uiso 1 1 calc R . .
H17L H 0.6677 0.7831 0.7677 0.441 Uiso 1 1 calc R . .
C178 C 1.1582(7) 0.7993(2) 0.90912(16) 0.0433(17) Uani 1 1 d . . .
C179 C 1.2711(8) 0.8216(3) 0.92108(19) 0.061(2) Uani 1 1 d . . .
C180 C 1.2952(8) 0.8259(3) 0.9563(2) 0.072(2) Uani 1 1 d . . .
H180 H 1.3719 0.8408 0.9656 0.087 Uiso 1 1 calc R . .
C181 C 1.2069(10) 0.8084(3) 0.97643(18) 0.071(3) Uani 1 1 d . . .
H181 H 1.2214 0.8120 1.0003 0.086 Uiso 1 1 calc R . .
C182 C 1.0990(9) 0.7859(3) 0.96402(19) 0.063(2) Uani 1 1 d . . .
H182 H 1.0403 0.7734 0.9793 0.076 Uiso 1 1 calc R . .
C183 C 1.0708(7) 0.7804(3) 0.92945(17) 0.0506(19) Uani 1 1 d . . .
C184 C 1.3732(10) 0.8425(5) 0.8983(3) 0.107(4) Uani 1 1 d . . .
H184 H 1.3435 0.8347 0.8742 0.128 Uiso 1 1 calc R . .
C185 C 1.3892(11) 0.9024(5) 0.9042(3) 0.142(5) Uani 1 1 d . . .
H18A H 1.4248 0.9113 0.9271 0.213 Uiso 1 1 calc R . .
H18B H 1.3076 0.9193 0.9019 0.213 Uiso 1 1 calc R . .
H18C H 1.4456 0.9155 0.8874 0.213 Uiso 1 1 calc R . .
C186 C 1.4965(13) 0.8141(7) 0.9028(5) 0.300(14) Uani 1 1 d . . .
H18D H 1.5175 0.8130 0.9270 0.450 Uiso 1 1 calc R . .
H18E H 1.5627 0.8334 0.8919 0.450 Uiso 1 1 calc R . .
H18F H 1.4888 0.7775 0.8923 0.450 Uiso 1 1 calc R . .
C187 C 0.9487(9) 0.7568(4) 0.9155(2) 0.079(3) Uani 1 1 d . . .
H187 H 0.9517 0.7545 0.8902 0.095 Uiso 1 1 calc R . .
C188 C 0.8367(8) 0.7909(3) 0.9257(2) 0.088(3) Uani 1 1 d . . .
H18G H 0.8311 0.7935 0.9504 0.133 Uiso 1 1 calc R . .
H18H H 0.7599 0.7742 0.9154 0.133 Uiso 1 1 calc R . .
H18I H 0.8474 0.8268 0.9177 0.133 Uiso 1 1 calc R . .
C189 C 0.9283(10) 0.7004(4) 0.9265(3) 0.137(5) Uani 1 1 d . . .
H18J H 0.9869 0.6761 0.9149 0.206 Uiso 1 1 calc R . .
H18K H 0.8422 0.6885 0.9205 0.206 Uiso 1 1 calc R . .
H18L H 0.9426 0.7003 0.9511 0.206 Uiso 1 1 calc R . .
C190 C 0.9127(6) 1.0601(2) 0.89333(14) 0.0346(15) Uani 1 1 d . . .
C191 C 0.8350(7) 1.1406(3) 0.87955(16) 0.0488(19) Uani 1 1 d . . .
H191 H 0.8052 1.1683 0.8664 0.059 Uiso 1 1 calc R . .
C192 C 0.8476(7) 1.1421(3) 0.91340(17) 0.054(2) Uani 1 1 d . . .
H192 H 0.8283 1.1714 0.9288 0.065 Uiso 1 1 calc R . .
C193 C 0.8795(6) 1.0730(2) 0.83221(15) 0.0395(16) Uani 1 1 d . . .
C194 C 0.7842(7) 1.0397(3) 0.81822(16) 0.0458(18) Uani 1 1 d . . .
C195 C 0.7920(8) 1.0238(3) 0.78395(17) 0.063(2) Uani 1 1 d . . .
H195 H 0.7283 1.0012 0.7733 0.075 Uiso 1 1 calc R . .
C196 C 0.8886(8) 1.0400(3) 0.76527(18) 0.069(2) Uani 1 1 d . . .
H196 H 0.8915 1.0283 0.7419 0.083 Uiso 1 1 calc R . .
C197 C 0.9824(7) 1.0731(3) 0.77990(17) 0.065(2) Uani 1 1 d . . .
H197 H 1.0490 1.0843 0.7666 0.078 Uiso 1 1 calc R . .
C198 C 0.9797(6) 1.0901(3) 0.81394(15) 0.0452(17) Uani 1 1 d . . .
C199 C 0.6734(8) 1.0222(4) 0.83783(18) 0.070(2) Uani 1 1 d . . .
H199 H 0.6959 1.0297 0.8625 0.084 Uiso 1 1 calc R . .
C200 C 0.5584(9) 1.0555(4) 0.8302(3) 0.107(3) Uani 1 1 d . . .
H20A H 0.5786 1.0935 0.8353 0.161 Uiso 1 1 calc R . .
H20B H 0.4895 1.0450 0.8443 0.161 Uiso 1 1 calc R . .
H20C H 0.5332 1.0491 0.8062 0.161 Uiso 1 1 calc R . .
C201 C 0.6401(9) 0.9642(4) 0.8326(3) 0.117(4) Uani 1 1 d . . .
H20D H 0.6004 0.9567 0.8101 0.176 Uiso 1 1 calc R . .
H20E H 0.5820 0.9546 0.8500 0.176 Uiso 1 1 calc R . .
H20F H 0.7162 0.9430 0.8344 0.176 Uiso 1 1 calc R . .
C202 C 1.0860(7) 1.1239(3) 0.83013(18) 0.060(2) Uani 1 1 d . . .
H202 H 1.0577 1.1385 0.8528 0.073 Uiso 1 1 calc R . .
C203 C 1.1988(8) 1.0907(4) 0.8364(2) 0.094(3) Uani 1 1 d . . .
H20G H 1.1754 1.0608 0.8498 0.141 Uiso 1 1 calc R . .
H20H H 1.2636 1.1128 0.8488 0.141 Uiso 1 1 calc R . .
H20I H 1.2309 1.0766 0.8146 0.141 Uiso 1 1 calc R . .
C204 C 1.1157(8) 1.1718(3) 0.8098(2) 0.088(3) Uani 1 1 d . . .
H20J H 1.1512 1.1593 0.7882 0.132 Uiso 1 1 calc R . .
H20K H 1.1762 1.1956 0.8228 0.132 Uiso 1 1 calc R . .
H20L H 1.0387 1.1913 0.8055 0.132 Uiso 1 1 calc R . .
C205 C 0.9161(6) 1.0814(2) 0.95633(14) 0.0357(15) Uani 1 1 d . . .
C206 C 0.8194(6) 1.0572(2) 0.97326(15) 0.0401(16) Uani 1 1 d . . .
C207 C 0.8442(7) 1.0492(3) 1.00757(16) 0.0475(18) Uani 1 1 d . . .
H207 H 0.7810 1.0334 1.0202 0.057 Uiso 1 1 calc R . .
C208 C 0.9549(7) 1.0633(3) 1.02333(16) 0.0500(19) Uani 1 1 d . . .
H208 H 0.9680 1.0570 1.0466 0.060 Uiso 1 1 calc R . .
C209 C 1.0497(7) 1.0866(3) 1.00601(16) 0.0493(18) Uani 1 1 d . . .
H209 H 1.1270 1.0963 1.0175 0.059 Uiso 1 1 calc R . .
C210 C 1.0319(6) 1.0961(2) 0.97153(15) 0.0397(16) Uani 1 1 d . . .
C211 C 0.6963(7) 1.0413(3) 0.95599(18) 0.058(2) Uani 1 1 d . . .
H211 H 0.7014 1.0498 0.9317 0.070 Uiso 1 1 calc R . .
C212 C 0.6664(9) 0.9831(4) 0.9562(2) 0.105(3) Uani 1 1 d . . .
H21A H 0.7360 0.9624 0.9469 0.158 Uiso 1 1 calc R . .
H21B H 0.5902 0.9746 0.9423 0.158 Uiso 1 1 calc R . .
H21C H 0.6532 0.9740 0.9796 0.158 Uiso 1 1 calc R . .
C213 C 0.5897(8) 1.0738(4) 0.9713(3) 0.125(4) Uani 1 1 d . . .
H21D H 0.5855 1.0681 0.9955 0.188 Uiso 1 1 calc R . .
H21E H 0.5105 1.0622 0.9597 0.188 Uiso 1 1 calc R . .
H21F H 0.6047 1.1118 0.9685 0.188 Uiso 1 1 calc R . .
C214 C 1.1365(7) 1.1199(3) 0.95169(17) 0.055(2) Uani 1 1 d . . .
H214 H 1.0981 1.1314 0.9301 0.066 Uiso 1 1 calc R . .
C215 C 1.2332(8) 1.0779(3) 0.9422(2) 0.081(3) Uani 1 1 d . . .
H21G H 1.2842 1.0709 0.9624 0.122 Uiso 1 1 calc R . .
H21H H 1.2872 1.0910 0.9249 0.122 Uiso 1 1 calc R . .
H21I H 1.1906 1.0448 0.9333 0.122 Uiso 1 1 calc R . .
C216 C 1.1952(11) 1.1692(4) 0.9707(3) 0.127(5) Uani 1 1 d . . .
H21J H 1.1310 1.1962 0.9749 0.191 Uiso 1 1 calc R . .
H21K H 1.2610 1.1837 0.9571 0.191 Uiso 1 1 calc R . .
H21L H 1.2316 1.1594 0.9924 0.191 Uiso 1 1 calc R . .
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 C1 1.878(6) . ?
Cu1 Cu2 2.3059(11) . ?
Cu2 C28 1.882(6) . ?
Cu3 C55 1.882(8) . ?
Cu3 Cu4 2.3052(14) . ?
Cu4 C82 1.898(7) . ?
Cu5 C109 1.875(7) . ?
Cu5 Cu6 2.2946(11) . ?
Cu6 C136 1.886(6) . ?
Cu7 C163 1.880(6) . ?
Cu7 Cu8 2.3093(11) . ?
Cu8 C190 1.866(6) . ?
N1 C2 1.368(8) . ?
N1 C1 1.376(7) . ?
N1 C4 1.437(8) . ?
N2 C1 1.360(8) . ?
N2 C3 1.399(8) . ?
N2 C16 1.437(8) . ?
N3 C28 1.366(7) . ?
N3 C29 1.376(8) . ?
N3 C31 1.440(7) . ?
N4 C30 1.358(8) . ?
N4 C28 1.362(7) . ?
N4 C43 1.443(7) . ?
N5 C55 1.388(9) . ?
N5 C56 1.407(9) . ?
N5 C58 1.457(9) . ?
N6 C55 1.359(8) . ?
N6 C57 1.385(9) . ?
N6 C70 1.443(9) . ?
N7 C82 1.354(8) . ?
N7 C83 1.378(9) . ?
N7 C85 1.455(9) . ?
N8 C82 1.390(9) . ?
N8 C84 1.395(9) . ?
N8 C97 1.465(9) . ?
N9 C109 1.368(7) . ?
N9 C110 1.386(8) . ?
N9 C112 1.435(7) . ?
N10 C111 1.373(8) . ?
N10 C109 1.378(8) . ?
N10 C124 1.460(8) . ?
N11 C137 1.365(7) . ?
N11 C136 1.378(7) . ?
N11 C139 1.433(7) . ?
N12 C136 1.365(7) . ?
N12 C138 1.380(7) . ?
N12 C151 1.433(7) . ?
N13 C163 1.360(7) . ?
N13 C164 1.402(9) . ?
N13 C166 1.465(8) . ?
N14 C163 1.370(8) . ?
N14 C165 1.371(8) . ?
N14 C178 1.434(8) . ?
N15 C191 1.360(7) . ?
N15 C190 1.380(7) . ?
N15 C193 1.450(7) . ?
N16 C192 1.376(8) . ?
N16 C190 1.377(7) . ?
N16 C205 1.433(7) . ?
C2 C3 1.316(9) . ?
C4 C5 1.384(10) . ?
C4 C9 1.420(10) . ?
C5 C6 1.388(10) . ?
C5 C10 1.541(11) . ?
C6 C7 1.353(11) . ?
C7 C8 1.389(10) . ?
C8 C9 1.391(9) . ?
C9 C13 1.482(10) . ?
C10 C12 1.540(11) . ?
C10 C11 1.546(11) . ?
C13 C14 1.500(11) . ?
C13 C15 1.520(11) . ?
C16 C21 1.347(10) . ?
C16 C17 1.393(10) . ?
C17 C18 1.397(9) . ?
C17 C22 1.492(11) . ?
C18 C19 1.393(11) . ?
C19 C20 1.380(11) . ?
C20 C21 1.402(10) . ?
C21 C25 1.493(11) . ?
C22 C24 1.510(12) . ?
C22 C23 1.527(11) . ?
C25 C27 1.485(12) . ?
C25 C26 1.515(11) . ?
C29 C30 1.309(9) . ?
C31 C36 1.356(9) . ?
C31 C32 1.398(9) . ?
C32 C33 1.391(9) . ?
C32 C37 1.521(10) . ?
C33 C34 1.367(10) . ?
C34 C35 1.357(10) . ?
C35 C36 1.421(9) . ?
C36 C40 1.538(10) . ?
C37 C38 1.522(10) . ?
C37 C39 1.536(11) . ?
C40 C42 1.521(11) . ?
C40 C41 1.535(13) . ?
C43 C44 1.376(9) . ?
C43 C48 1.398(9) . ?
C44 C45 1.383(9) . ?
C44 C49 1.534(10) . ?
C45 C46 1.367(10) . ?
C46 C47 1.360(9) . ?
C47 C48 1.370(8) . ?
C48 C52 1.510(10) . ?
C49 C51 1.509(13) . ?
C49 C50 1.522(11) . ?
C52 C53 1.510(13) . ?
C52 C54 1.590(12) . ?
C56 C57 1.347(11) . ?
C58 C63 1.381(11) . ?
C58 C59 1.420(11) . ?
C59 C60 1.378(12) . ?
C59 C64 1.522(13) . ?
C60 C61 1.356(14) . ?
C61 C62 1.391(14) . ?
C62 C63 1.353(12) . ?
C63 C67 1.543(13) . ?
C64 C65 1.526(17) . ?
C64 C66 1.596(17) . ?
C67 C69 1.515(15) . ?
C67 C68 1.606(16) . ?
C70 C71 1.390(11) . ?
C70 C75 1.414(11) . ?
C71 C72 1.425(11) . ?
C71 C76 1.505(12) . ?
C72 C73 1.353(13) . ?
C73 C74 1.437(13) . ?
C74 C75 1.394(12) . ?
C75 C79 1.534(13) . ?
C76 C78 1.538(12) . ?
C76 C77 1.565(12) . ?
C79 C80 1.527(15) . ?
C79 C81 1.545(14) . ?
C83 C84 1.338(10) . ?
C85 C90 1.407(11) . ?
C85 C86 1.409(10) . ?
C86 C87 1.391(11) . ?
C86 C91 1.516(12) . ?
C87 C88 1.391(12) . ?
C88 C89 1.361(12) . ?
C89 C90 1.392(10) . ?
C90 C94 1.536(11) . ?
C91 C92 1.480(12) . ?
C91 C93 1.538(13) . ?
C94 C95 1.512(13) . ?
C94 C96 1.539(11) . ?
C97 C98 1.382(10) . ?
C97 C102 1.410(10) . ?
C98 C99 1.409(11) . ?
C98 C106 1.554(11) . ?
C99 C100 1.371(12) . ?
C100 C101 1.355(12) . ?
C101 C102 1.410(11) . ?
C102 C103 1.533(11) . ?
C103 C104 1.512(12) . ?
C103 C105 1.534(13) . ?
C106 C108 1.487(12) . ?
C106 C107 1.526(12) . ?
C110 C111 1.345(9) . ?
C112 C117 1.371(9) . ?
C112 C113 1.401(9) . ?
C113 C114 1.388(9) . ?
C113 C118 1.505(10) . ?
C114 C115 1.387(10) . ?
C115 C116 1.357(10) . ?
C116 C117 1.409(9) . ?
C117 C121 1.551(9) . ?
C118 C120 1.481(11) . ?
C118 C119 1.511(10) . ?
C121 C123 1.490(10) . ?
C121 C122 1.499(10) . ?
C124 C125 1.362(11) . ?
C124 C129 1.373(11) . ?
C125 C126 1.418(10) . ?
C125 C130 1.471(12) . ?
C126 C127 1.369(13) . ?
C127 C128 1.375(12) . ?
C128 C129 1.396(10) . ?
C129 C133 1.488(11) . ?
C130 C132 1.472(13) . ?
C130 C131 1.554(12) . ?
C133 C134 1.481(13) . ?
C133 C135 1.502(11) . ?
C137 C138 1.335(8) . ?
C139 C140 1.387(8) . ?
C139 C144 1.390(9) . ?
C140 C141 1.372(9) . ?
C140 C145 1.520(10) . ?
C141 C142 1.359(10) . ?
C142 C143 1.348(10) . ?
C143 C144 1.390(8) . ?
C144 C148 1.523(9) . ?
C145 C147 1.532(11) . ?
C145 C146 1.542(10) . ?
C148 C149 1.524(10) . ?
C148 C150 1.534(9) . ?
C151 C152 1.387(9) . ?
C151 C156 1.399(9) . ?
C152 C153 1.400(8) . ?
C152 C157 1.504(10) . ?
C153 C154 1.344(10) . ?
C154 C155 1.378(10) . ?
C155 C156 1.389(8) . ?
C156 C160 1.521(9) . ?
C157 C159 1.495(11) . ?
C157 C158 1.507(10) . ?
C160 C161 1.515(10) . ?
C160 C162 1.522(10) . ?
C164 C165 1.330(10) . ?
C166 C171 1.378(11) . ?
C166 C167 1.381(10) . ?
C167 C168 1.426(10) . ?
C167 C172 1.481(11) . ?
C168 C169 1.360(11) . ?
C169 C170 1.357(10) . ?
C170 C171 1.367(10) . ?
C171 C175 1.537(11) . ?
C172 C173 1.519(11) . ?
C172 C174 1.533(12) . ?
C175 C176 1.415(12) . ?
C175 C177 1.508(15) . ?
C178 C183 1.353(9) . ?
C178 C179 1.378(10) . ?
C179 C180 1.402(10) . ?
C179 C184 1.545(11) . ?
C180 C181 1.343(11) . ?
C181 C182 1.339(11) . ?
C182 C183 1.387(10) . ?
C183 C187 1.499(11) . ?
C184 C185 1.508(13) . ?
C184 C186 1.518(16) . ?
C187 C189 1.522(12) . ?
C187 C188 1.527(11) . ?
C191 C192 1.338(8) . ?
C193 C194 1.385(9) . ?
C193 C198 1.389(8) . ?
C194 C195 1.389(9) . ?
C194 C199 1.512(10) . ?
C195 C196 1.361(10) . ?
C196 C197 1.379(10) . ?
C197 C198 1.383(8) . ?
C198 C202 1.507(9) . ?
C199 C201 1.491(11) . ?
C199 C200 1.529(12) . ?
C202 C203 1.500(11) . ?
C202 C204 1.524(10) . ?
C205 C210 1.392(9) . ?
C205 C206 1.403(8) . ?
C206 C207 1.402(8) . ?
C206 C211 1.500(9) . ?
C207 C208 1.350(9) . ?
C208 C209 1.386(9) . ?
C209 C210 1.407(8) . ?
C210 C214 1.524(9) . ?
C211 C212 1.488(10) . ?
C211 C213 1.524(11) . ?
C214 C216 1.517(10) . ?
C214 C215 1.520(10) . ?
