#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:35:40 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178906 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/35/4113589.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_4113589
loop_
_publ_author_name
'Hua Jiang'
'Jean-Michel Léger'
'Ivan Huc'
_publ_section_title
;
 Aromatic δ-Peptides
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3448
_journal_page_last               3449
_journal_paper_doi               10.1021/ja029887k
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C119.6 H134.7 Cl1.1 N16 O26.6'
_chemical_formula_weight         2260.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.79(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.711(2)
_cell_length_b                   18.829(2)
_cell_length_c                   30.085(2)
_cell_measurement_temperature    296(2)
_cell_volume                     26275(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_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  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34251
_diffrn_reflns_theta_max         21.04
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   'semi-empirical method scalepack'
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             9566
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.082
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.997
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         13905
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.084
_refine_ls_restrained_S_obs      1.183
_refine_ls_R_factor_all          0.2410
_refine_ls_R_factor_obs          0.1373
_refine_ls_shift/esd_max         2.547
_refine_ls_shift/esd_mean        0.081
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.3534P)²+28.7708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.5130
_refine_ls_wR_factor_obs         0.3791
_reflns_number_observed          6719
_reflns_number_total             13956
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja029887ksi20021223_102852.cif
_cod_data_source_block           jml
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.3534P)^2^+28.7708P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.3534P)^2^+28.7708P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        26274.8(35)
_cod_database_code               4113589
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2268(5) 0.5142(8) 0.4117(6) 0.252(10) Uani 1 d D
H1A H 0.2196(5) 0.5087(8) 0.4401(6) 0.378 Uiso 1 calc R
H1B H 0.2455(5) 0.4930(8) 0.4129(6) 0.378 Uiso 1 calc R
H1C H 0.2139(5) 0.4912(8) 0.3889(6) 0.378 Uiso 1 calc R
C2 C 0.2287(5) 0.5933(7) 0.4007(5) 0.196(8) Uani 1 d D
H2 H 0.2426(5) 0.6152(7) 0.4235(5) 0.236 Uiso 1 calc R
C3 C 0.1998(7) 0.6345(15) 0.3994(12) 0.447(30) Uani 1 d D
H3A H 0.2028(7) 0.6834(15) 0.3924(12) 0.671 Uiso 1 calc R
H3B H 0.1928(7) 0.6314(15) 0.4281(12) 0.671 Uiso 1 calc R
H3C H 0.1858(7) 0.6142(15) 0.3770(12) 0.671 Uiso 1 calc R
C4 C 0.2405(3) 0.6002(6) 0.3553(4) 0.114(3) Uani 1 d .
H4A H 0.2573(3) 0.5703(6) 0.3547(4) 0.136 Uiso 1 calc R
H4B H 0.2260(3) 0.5856(6) 0.3313(4) 0.136 Uiso 1 calc R
O5 O 0.2479(2) 0.6722(4) 0.3499(3) 0.114(2) Uani 1 d .
C6 C 0.2501(2) 0.6958(5) 0.3088(4) 0.088(3) Uani 1 d .
C7 C 0.2502(2) 0.6559(5) 0.2719(4) 0.090(3) Uani 1 d .
H7 H 0.2500(2) 0.6066(5) 0.2741(4) 0.108 Uiso 1 calc R
C8 C 0.2505(2) 0.6887(5) 0.2299(4) 0.081(3) Uani 1 d .
N9 N 0.2535(2) 0.7575(4) 0.2250(3) 0.089(2) Uani 1 d .
C10 C 0.2562(2) 0.7984(5) 0.2628(5) 0.091(3) Uani 1 d .
C11 C 0.2595(2) 0.8724(6) 0.2598(5) 0.098(3) Uani 1 d .
C12 C 0.2586(2) 0.9154(6) 0.2976(7) 0.125(5) Uani 1 d .
H12 H 0.2592(2) 0.9645(6) 0.2945(7) 0.150 Uiso 1 calc R
C13 C 0.2567(3) 0.8865(7) 0.3391(5) 0.129(4) Uani 1 d .
H13 H 0.2571(3) 0.9151(7) 0.3644(5) 0.155 Uiso 1 calc R
C14 C 0.2542(2) 0.8154(6) 0.3420(4) 0.116(4) Uani 1 d .
H14 H 0.2526(2) 0.7952(6) 0.3698(4) 0.139 Uiso 1 calc R
C15 C 0.2537(2) 0.7710(5) 0.3052(5) 0.091(3) Uani 1 d .
N16 N 0.2638(3) 0.9041(6) 0.2186(5) 0.129(4) Uani 1 d .
O17 O 0.2813(5) 0.8836(6) 0.1991(5) 0.271(10) Uani 1 d .
O18 O 0.2516(3) 0.9594(6) 0.2087(4) 0.180(4) Uani 1 d .
C19 C 0.2474(2) 0.6443(5) 0.1882(4) 0.095(3) Uani 1 d .
O20 O 0.2511(2) 0.5795(3) 0.1903(2) 0.117(2) Uani 1 d .
N21 N 0.2396(2) 0.6816(4) 0.1504(3) 0.091(2) Uani 1 d .
H21 H 0.2366(2) 0.7263(4) 0.1536(3) 0.109 Uiso 1 calc R
C22 C 0.2361(2) 0.6562(5) 0.1070(4) 0.089(3) Uani 1 d .
C23 C 0.2426(2) 0.5880(5) 0.0934(5) 0.111(3) Uani 1 d .
H23 H 0.2493(2) 0.5544(5) 0.1148(5) 0.134 Uiso 1 calc R
C24 C 0.2393(3) 0.5696(6) 0.0485(5) 0.119(4) Uani 1 d .
H24 H 0.2436(3) 0.5236(6) 0.0402(5) 0.143 Uiso 1 calc R
C25 C 0.2297(3) 0.6175(6) 0.0167(4) 0.109(3) Uani 1 d .
H25 H 0.2279(3) 0.6042(6) -0.0133(4) 0.130 Uiso 1 calc R
C26 C 0.2225(2) 0.6873(5) 0.0282(4) 0.093(3) Uani 1 d .
C27 C 0.2119(2) 0.7399(6) -0.0033(4) 0.100(3) Uani 1 d .
C28 C 0.2054(2) 0.8053(5) 0.0105(4) 0.088(3) Uani 1 d .
H28 H 0.1992(2) 0.8407(5) -0.0100(4) 0.106 Uiso 1 calc R
C29 C 0.2082(2) 0.8180(5) 0.0562(4) 0.086(3) Uani 1 d .
N30 N 0.2180(2) 0.7729(4) 0.0877(3) 0.083(2) Uani 1 d .
C31 C 0.2252(2) 0.7062(5) 0.0733(4) 0.084(3) Uani 1 d .
O32 O 0.2095(2) 0.7166(4) -0.0467(3) 0.118(2) Uani 1 d .
C33 C 0.1963(3) 0.7616(7) -0.0806(4) 0.122(4) Uani 1 d .
H33A H 0.2081(3) 0.8034(7) -0.0834(4) 0.146 Uiso 1 calc R
H33B H 0.1776(3) 0.7768(7) -0.0736(4) 0.146 Uiso 1 calc R
C34 C 0.1932(4) 0.7193(9) -0.1244(5) 0.164(5) Uani 1 d D
H34 H 0.2125(4) 0.7036(9) -0.1298(5) 0.196 Uiso 1 calc R
C35 C 0.1809(4) 0.7642(9) -0.1643(5) 0.188(7) Uani 1 d D
H35A H 0.1927(4) 0.8056(9) -0.1662(5) 0.282 Uiso 1 calc R
H35B H 0.1616(4) 0.7784(9) -0.1605(5) 0.282 Uiso 1 calc R
H35C H 0.1807(4) 0.7368(9) -0.1912(5) 0.282 Uiso 1 calc R
C36 C 0.1751(5) 0.6544(10) -0.1214(7) 0.241(10) Uani 1 d D
H36A H 0.1828(5) 0.6263(10) -0.0962(7) 0.362 Uiso 1 calc R
H36B H 0.1750(5) 0.6270(10) -0.1483(7) 0.362 Uiso 1 calc R
H36C H 0.1557(5) 0.6682(10) -0.1178(7) 0.362 Uiso 1 calc R
C37 C 0.1995(2) 0.8905(5) 0.0725(4) 0.090(3) Uani 1 d .
O38 O 0.1970(2) 0.9414(4) 0.0479(3) 0.118(2) Uani 1 d .
N39 N 0.1943(2) 0.8910(4) 0.1154(3) 0.088(2) Uani 1 d .
H39 H 0.1944(2) 0.8499(4) 0.1278(3) 0.106 Uiso 1 calc R
C40 C 0.1888(2) 0.9469(5) 0.1430(4) 0.084(3) Uani 1 d .
C41 C 0.1870(2) 1.0161(6) 0.1297(4) 0.108(3) Uani 1 d .
H41 H 0.1886(2) 1.0291(6) 0.1003(4) 0.129 Uiso 1 calc R
C42 C 0.1823(3) 1.0687(6) 0.1637(6) 0.134(5) Uani 1 d .
H42 H 0.1799(3) 1.1159(6) 0.1551(6) 0.161 Uiso 1 calc R
C43 C 0.1814(3) 1.0521(7) 0.2071(5) 0.129(4) Uani 1 d .
H43 H 0.1800(3) 1.0882(7) 0.2279(5) 0.155 Uiso 1 calc R
C44 C 0.1825(2) 0.9795(6) 0.2218(5) 0.103(3) Uani 1 d .
C45 C 0.1811(2) 0.9568(9) 0.2655(5) 0.108(4) Uani 1 d .
C46 C 0.1823(2) 0.8856(9) 0.2746(4) 0.106(3) Uani 1 d .
H46 H 0.1820(2) 0.8695(9) 0.3038(4) 0.127 Uiso 1 calc R
C47 C 0.1838(2) 0.8371(6) 0.2397(4) 0.088(3) Uani 1 d .
N48 N 0.18576(15) 0.8565(4) 0.1986(3) 0.081(2) Uani 1 d .
C49 C 0.1855(2) 0.9267(6) 0.1887(4) 0.086(3) Uani 1 d .
O50 O 0.1783(2) 1.0097(5) 0.2945(4) 0.149(3) Uani 1 d .
C51 C 0.1788(4) 0.9893(9) 0.3395(5) 0.180(7) Uani 1 d .
H51A H 0.1984(4) 0.9777(9) 0.3513(5) 0.216 Uiso 1 calc R
H51B H 0.1673(4) 0.9466(9) 0.3408(5) 0.216 Uiso 1 calc R
C52 C 0.1681(5) 1.0420(14) 0.3677(7) 0.233(9) Uani 1 d D
H52 H 0.1804(5) 1.0839(14) 0.3659(7) 0.280 Uiso 1 calc R
C53 C 0.1368(4) 1.0643(12) 0.3467(8) 0.263(11) Uani 1 d D
H53A H 0.1295(4) 1.0999(12) 0.3652(8) 0.395 Uiso 1 calc R
H53B H 0.1244(4) 1.0235(12) 0.3450(8) 0.395 Uiso 1 calc R
H53C H 0.1376(4) 1.0831(12) 0.3172(8) 0.395 Uiso 1 calc R
C54 C 0.1726(5) 1.0171(13) 0.4184(7) 0.280(12) Uani 1 d .
H54A H 0.1654(5) 1.0529(13) 0.4369(7) 0.420 Uiso 1 calc R
H54B H 0.1928(5) 1.0098(13) 0.4276(7) 0.420 Uiso 1 calc R
H54C H 0.1624(5) 0.9734(13) 0.4214(7) 0.420 Uiso 1 calc R
C55 C 0.1819(2) 0.7615(6) 0.2492(4) 0.089(3) Uani 1 d .
O56 O 0.18425(15) 0.7378(4) 0.2871(3) 0.119(2) Uani 1 d .
N57 N 0.1764(2) 0.7213(5) 0.2116(3) 0.093(2) Uani 1 d .
H57 H 0.1733(2) 0.7448(5) 0.1870(3) 0.112 Uiso 1 calc R
C58 C 0.1750(2) 0.6482(6) 0.2070(4) 0.097(3) Uani 1 d .
C59 C 0.1791(2) 0.5989(7) 0.2401(4) 0.109(3) Uani 1 d .
H59 H 0.1819(2) 0.6133(7) 0.2699(4) 0.130 Uiso 1 calc R
C60 C 0.1792(3) 0.5260(9) 0.2295(7) 0.148(6) Uani 1 d .
H60 H 0.1819(3) 0.4928(9) 0.2525(7) 0.178 Uiso 1 calc R
C61 C 0.1753(3) 0.5032(8) 0.1861(8) 0.141(5) Uani 1 d .
H61 H 0.1759(3) 0.4548(8) 0.1799(8) 0.169 Uiso 1 calc R
C62 C 0.1705(2) 0.5527(6) 0.1503(6) 0.111(4) Uani 1 d .
C63 C 0.1667(2) 0.5319(7) 0.1059(6) 0.118(4) Uani 1 d .
C64 C 0.1594(2) 0.5831(7) 0.0736(5) 0.116(4) Uani 1 d .
H64 H 0.1565(2) 0.5706(7) 0.0435(5) 0.139 Uiso 1 calc R
C65 C 0.1567(2) 0.6543(5) 0.0866(5) 0.091(3) Uani 1 d .
N66 N 0.1618(2) 0.6757(4) 0.1285(3) 0.087(2) Uani 1 d .
C67 C 0.1688(2) 0.6257(6) 0.1598(5) 0.097(3) Uani 1 d .
O68 O 0.1695(2) 0.4624(5) 0.0976(4) 0.160(4) Uani 1 d .
C69 C 0.1634(4) 0.4381(7) 0.0520(8) 0.215(9) Uani 1 d D
H69A H 0.1759(4) 0.4624(7) 0.0335(8) 0.258 Uiso 1 calc R
H69B H 0.1436(4) 0.4495(7) 0.0408(8) 0.258 Uiso 1 calc R
C70 C 0.1681(8) 0.3566(10) 0.0493(10) 0.301(15) Uani 1 d D
H70 H 0.1595(8) 0.3429(10) 0.0192(10) 0.361 Uiso 1 calc R
C71 C 0.1999(10) 0.3531(27) 0.0480(27) 0.316(10) Uani 1 d D
H71A H 0.2049(10) 0.3805(27) 0.0231(27) 0.474 Uiso 1 calc R
H71B H 0.2056(10) 0.3046(27) 0.0447(27) 0.474 Uiso 1 calc R
H71C H 0.2096(10) 0.3720(27) 0.0753(27) 0.474 Uiso 1 calc R
C72 C 0.1497(10) 0.3218(16) 0.0807(15) 0.455(34) Uani 1 d D
H72A H 0.1300(10) 0.3356(16) 0.0730(15) 0.682 Uiso 1 calc R
H72B H 0.1561(10) 0.3363(16) 0.1108(15) 0.682 Uiso 1 calc R
H72C H 0.1514(10) 0.2711(16) 0.0784(15) 0.682 Uiso 1 calc R
C73 C 0.1464(2) 0.7078(6) 0.0517(5) 0.095(3) Uani 1 d .
O74 O 0.1455(2) 0.6953(4) 0.0125(3) 0.122(3) Uani 1 d .
N75 N 0.1381(2) 0.7691(5) 0.0693(3) 0.088(2) Uani 1 d .
H75 H 0.1395(2) 0.7700(5) 0.0980(3) 0.105 Uiso 1 calc R
C76 C 0.1277(2) 0.8313(6) 0.0481(3) 0.084(3) Uani 1 d .
C77 C 0.1164(3) 0.9071(9) -0.0147(4) 0.115(4) Uani 1 d .
H77 H 0.1145(3) 0.9133(9) -0.0455(4) 0.138 Uiso 1 calc R
C78 C 0.1261(2) 0.8422(7) 0.0032(4) 0.105(3) Uani 1 d .
H78 H 0.1315(2) 0.8065(7) -0.0155(4) 0.126 Uiso 1 calc R
C79 C 0.1095(3) 0.9622(7) 0.0118(5) 0.121(4) Uani 1 d .
H79 H 0.1034(3) 1.0054(7) -0.0010(5) 0.145 Uiso 1 calc R
C80 C 0.1117(2) 0.9531(6) 0.0585(4) 0.094(3) Uani 1 d .
C81 C 0.1053(2) 1.0083(6) 0.0890(4) 0.104(3) Uani 1 d .
C82 C 0.1069(2) 0.9932(6) 0.1332(4) 0.099(3) Uani 1 d .
H82 H 0.1035(2) 1.0281(6) 0.1538(4) 0.119 Uiso 1 calc R
C83 C 0.1139(2) 0.9228(6) 0.1474(3) 0.081(3) Uani 1 d .
N84 N 0.12008(14) 0.8709(4) 0.1208(3) 0.078(2) Uani 1 d .
C85 C 0.1202(2) 0.8868(5) 0.0772(3) 0.078(2) Uani 1 d .
O86 O 0.0974(2) 1.0708(4) 0.0692(3) 0.136(3) Uani 1 d .
C87 C 0.0909(4) 1.1289(8) 0.0989(5) 0.194(7) Uani 1 d D
H87A H 0.1084(4) 1.1527(8) 0.1116(5) 0.233 Uiso 1 calc R
H87B H 0.0807(4) 1.1116(8) 0.1230(5) 0.233 Uiso 1 calc R
C88 C 0.0718(9) 1.1787(13) 0.0679(10) 0.414(29) Uani 1 d D
H88 H 0.0801(9) 1.1964(13) 0.0416(10) 0.497 Uiso 1 calc R
C89 C 0.0433(9) 1.1355(23) 0.0585(9) 0.464(39) Uani 1 d D
H89A H 0.0294(9) 1.1626(23) 0.0393(9) 0.697 Uiso 1 calc R
H89B H 0.0357(9) 1.1259(23) 0.0862(9) 0.697 Uiso 1 calc R
H89C H 0.0470(9) 1.0916(23) 0.0441(9) 0.697 Uiso 1 calc R
C90 C 0.0707(8) 1.2333(13) 0.1078(10) 0.364(18) Uani 1 d D
H90A H 0.0589(8) 1.2732(13) 0.0975(10) 0.546 Uiso 1 calc R
H90B H 0.0898(8) 1.2493(13) 0.1180(10) 0.546 Uiso 1 calc R
H90C H 0.0626(8) 1.2104(13) 0.1320(10) 0.546 Uiso 1 calc R
C91 C 0.1121(2) 0.9075(7) 0.1959(3) 0.083(3) Uani 1 d .
O92 O 0.11165(15) 0.9539(4) 0.2244(2) 0.107(2) Uani 1 d .
N93 N 0.11154(14) 0.8355(5) 0.2045(3) 0.083(2) Uani 1 d .
H93 H 0.11183(14) 0.8086(5) 0.1814(3) 0.100 Uiso 1 calc R
C94 C 0.1106(2) 0.8004(7) 0.2443(3) 0.086(3) Uani 1 d .
C95 C 0.1125(2) 0.8322(6) 0.2855(4) 0.101(3) Uani 1 d .
H95 H 0.1129(2) 0.8816(6) 0.2871(4) 0.121 Uiso 1 calc R
C96 C 0.1138(2) 0.7928(9) 0.3252(4) 0.114(4) Uani 1 d .
H96 H 0.1156(2) 0.8157(9) 0.3528(4) 0.137 Uiso 1 calc R
C97 C 0.1125(2) 0.7201(11) 0.3229(4) 0.126(4) Uani 1 d .
H97 H 0.1138(2) 0.6933(11) 0.3491(4) 0.151 Uiso 1 calc R
C98 C 0.1093(2) 0.6856(8) 0.2806(4) 0.104(3) Uani 1 d .
C99 C 0.1074(2) 0.6100(9) 0.2752(5) 0.113(4) Uani 1 d .
C100 C 0.1039(2) 0.5809(7) 0.2333(5) 0.114(4) Uani 1 d .
H100 H 0.1030(2) 0.5319(7) 0.2293(5) 0.137 Uiso 1 calc R
C101 C 0.1016(2) 0.6273(7) 0.1965(4) 0.092(3) Uani 1 d .
N102 N 0.10352(15) 0.6970(5) 0.1996(3) 0.084(2) Uani 1 d .
C103 C 0.1079(2) 0.7258(7) 0.2408(3) 0.080(3) Uani 1 d .
O104 O 0.1086(2) 0.5730(6) 0.3144(3) 0.146(3) Uani 1 d .
C105 C 0.1053(4) 0.4985(10) 0.3142(6) 0.209(8) Uani 1 d D
H10A H 0.1219(4) 0.4758(10) 0.3038(6) 0.250 Uiso 1 calc R
H10B H 0.0882(4) 0.4846(10) 0.2948(6) 0.250 Uiso 1 calc R
C106 C 0.1027(9) 0.4769(12) 0.3632(8) 0.399(27) Uani 1 d D
H106 H 0.0834(9) 0.4936(12) 0.3680(8) 0.479 Uiso 1 calc R
C107 C 0.1219(9) 0.4958(23) 0.4086(15) 0.458(27) Uani 1 d D
H10C H 0.1133(9) 0.4761(23) 0.4333(15) 0.687 Uiso 1 calc R
H10D H 0.1232(9) 0.5465(23) 0.4119(15) 0.687 Uiso 1 calc R
H10E H 0.1409(9) 0.4763(23) 0.4083(15) 0.687 Uiso 1 calc R
C108 C 0.0993(7) 0.3941(12) 0.3608(14) 0.450(32) Uani 1 d D
H10F H 0.0964(7) 0.3761(12) 0.3897(14) 0.674 Uiso 1 calc R
H10G H 0.1165(7) 0.3735(12) 0.3515(14) 0.674 Uiso 1 calc R
H10H H 0.0831(7) 0.3820(12) 0.3395(14) 0.674 Uiso 1 calc R
C109 C 0.0955(2) 0.5953(8) 0.1508(4) 0.102(3) Uani 1 d .
O110 O 0.0982(2) 0.5325(5) 0.1436(3) 0.126(3) Uani 1 d .
N111 N 0.0866(2) 0.6446(5) 0.1190(3) 0.097(2) Uani 1 d .
H111 H 0.0844(2) 0.6868(5) 0.1289(3) 0.116 Uiso 1 calc R
C112 C 0.0808(2) 0.6365(6) 0.0733(4) 0.094(3) Uani 1 d .
C113 C 0.0858(2) 0.5768(7) 0.0490(5) 0.120(4) Uani 1 d .
H113 H 0.0923(2) 0.5357(7) 0.0642(5) 0.144 Uiso 1 calc R
C114 C 0.0816(3) 0.5762(9) 0.0021(6) 0.140(4) Uani 1 d .
H114 H 0.0854(3) 0.5352(9) -0.0134(6) 0.168 Uiso 1 calc R
C115 C 0.0721(3) 0.6336(9) -0.0202(5) 0.138(4) Uani 1 d .
H115 H 0.0698(3) 0.6328(9) -0.0513(5) 0.165 Uiso 1 calc R
C116 C 0.0653(2) 0.6976(7) 0.0027(4) 0.109(3) Uani 1 d .
C117 C 0.0541(3) 0.7595(9) -0.0190(4) 0.115(4) Uani 1 d .
C118 C 0.0469(2) 0.8158(7) 0.0049(4) 0.109(3) Uani 1 d .
H118 H 0.0389(2) 0.8562(7) -0.0094(4) 0.131 Uiso 1 calc R
C119 C 0.0517(2) 0.8119(7) 0.0526(3) 0.095(3) Uani 1 d .
N120 N 0.0626(2) 0.7547(5) 0.0739(3) 0.090(2) Uani 1 d .
C121 C 0.0690(2) 0.6985(7) 0.0490(4) 0.098(3) Uani 1 d .
O122 O 0.0511(2) 0.7585(5) -0.0654(3) 0.153(3) Uani 1 d .
C123 C 0.0414(3) 0.8219(9) -0.0896(4) 0.163(6) Uani 1 d D
H12A H 0.0538(3) 0.8618(9) -0.0801(4) 0.195 Uiso 1 calc R
H12B H 0.0218(3) 0.8334(9) -0.0848(4) 0.195 Uiso 1 calc R
C124 C 0.0431(5) 0.8048(10) -0.1388(5) 0.208(9) Uani 1 d D
H124 H 0.0336(5) 0.7601(10) -0.1485(5) 0.250 Uiso 1 calc R
C125 C 0.0765(6) 0.8040(20) -0.1409(9) 0.431(30) Uani 1 d D
H12C H 0.0848(6) 0.7633(20) -0.1250(9) 0.647 Uiso 1 calc R
H12D H 0.0849(6) 0.8465(20) -0.1274(9) 0.647 Uiso 1 calc R
H12E H 0.0802(6) 0.8015(20) -0.1716(9) 0.647 Uiso 1 calc R
C126 C 0.0297(7) 0.8690(15) -0.1631(6) 0.364(21) Uani 1 d D
H12F H 0.0298(7) 0.8628(15) -0.1947(6) 0.545 Uiso 1 calc R
H12G H 0.0406(7) 0.9106(15) -0.1535(6) 0.545 Uiso 1 calc R
H12H H 0.0102(7) 0.8744(15) -0.1564(6) 0.545 Uiso 1 calc R
C127 C 0.0433(2) 0.8737(7) 0.0798(4) 0.095(3) Uani 1 d .
O128 O 0.0374(2) 0.9309(5) 0.0644(3) 0.122(3) Uani 1 d .
N129 N 0.0434(2) 0.8568(5) 0.1232(3) 0.096(2) Uani 1 d .
H129 H 0.0463(2) 0.8126(5) 0.1293(3) 0.115 Uiso 1 calc R
C130 C 0.0395(2) 0.8998(6) 0.1600(3) 0.088(3) Uani 1 d .
C131 C 0.0376(2) 0.9731(7) 0.1596(4) 0.104(3) Uani 1 d .
H131 H 0.0376(2) 0.9976(7) 0.1328(4) 0.124 Uiso 1 calc R
C132 C 0.0359(2) 1.0097(6) 0.1983(5) 0.112(3) Uani 1 d .
H132 H 0.0340(2) 1.0589(6) 0.1970(5) 0.134 Uiso 1 calc R
C133 C 0.0367(2) 0.9776(7) 0.2379(4) 0.104(3) Uani 1 d .
H133 H 0.0368(2) 1.0045(7) 0.2639(4) 0.125 Uiso 1 calc R
C134 C 0.0374(2) 0.9026(7) 0.2405(4) 0.090(3) Uani 1 d .
C135 C 0.0371(2) 0.8632(8) 0.2809(4) 0.093(3) Uani 1 d .
C136 C 0.0363(2) 0.7896(8) 0.2790(3) 0.097(3) Uani 1 d .
H136 H 0.0356(2) 0.7631(8) 0.3049(3) 0.117 Uiso 1 calc R
C137 C 0.0368(2) 0.7555(6) 0.2380(4) 0.085(3) Uani 1 d .
N138 N 0.03813(15) 0.7901(5) 0.1993(3) 0.089(2) Uani 1 d .
C139 C 0.0388(2) 0.8622(6) 0.2014(3) 0.083(3) Uani 1 d .
C140 C 0.0349(2) 0.6759(7) 0.2373(5) 0.097(3) Uani 1 d .
O141 O 0.0348(2) 0.6413(5) 0.2705(3) 0.125(3) Uani 1 d .
O142 O 0.03215(15) 0.6495(4) 0.1960(3) 0.114(2) Uani 1 d .
C143 C 0.0280(3) 0.5735(6) 0.1926(4) 0.136(4) Uani 1 d .
H14A H 0.0263(3) 0.5596(6) 0.1617(4) 0.204 Uiso 1 calc R
H14B H 0.0107(3) 0.5606(6) 0.2051(4) 0.204 Uiso 1 calc R
H14C H 0.0442(3) 0.5497(6) 0.2087(4) 0.204 Uiso 1 calc R
O144 O 0.03735(14) 0.9009(4) 0.3183(3) 0.111(2) Uani 1 d .
C145 C 0.0385(3) 0.8644(7) 0.3604(4) 0.126(4) Uani 1 d D
H14D H 0.0542(3) 0.8302(7) 0.3631(4) 0.152 Uiso 1 calc R
H14E H 0.0206(3) 0.8391(7) 0.3622(4) 0.152 Uiso 1 calc R
C146 C 0.0435(4) 0.9201(9) 0.3987(4) 0.164(6) Uani 1 d D
H146 H 0.0277(4) 0.9548(9) 0.3956(4) 0.196 Uiso 1 calc R
C147 C 0.0717(4) 0.9574(10) 0.3976(6) 0.221(9) Uani 1 d D
H14F H 0.0713(4) 0.9834(10) 0.3701(6) 0.331 Uiso 1 calc R
H14G H 0.0870(4) 0.9231(10) 0.3996(6) 0.331 Uiso 1 calc R
H14H H 0.0748(4) 0.9896(10) 0.4224(6) 0.331 Uiso 1 calc R
C148 C 0.04285(11) 0.8784(3) 0.4411(2) 0.208(8) Uani 1 d D
H14I H 0.02442(11) 0.8557(3) 0.4409(2) 0.312 Uiso 1 calc R
H14J H 0.04599(11) 0.9098(3) 0.4664(2) 0.312 Uiso 1 calc R
H14K H 0.05773(11) 0.8429(3) 0.4433(2) 0.312 Uiso 1 calc R
Cl49 Cl 0.09665(11) 0.6364(3) 0.4602(2) 0.448(12) Uani 0.70 d PR
C150 C 0.06055(11) 0.6525(3) 0.4387(2) 0.182(12) Uani 0.70 d PRD
C151 C 0.03977(11) 0.6593(3) 0.4687(2) 0.217(13) Uani 0.70 d PRD
C152 C 0.01445(11) 0.6761(3) 0.4487(2) 0.318(30) Uani 0.70 d PRD
C153 C 0.00105(11) 0.6766(3) 0.4137(2) 0.251(19) Uani 0.70 d PRD
C154 C 0.02515(11) 0.6665(3) 0.3887(2) 0.149(8) Uani 0.70 d PRD
C155 C 0.05195(11) 0.6522(3) 0.3987(2) 0.134(6) Uani 0.70 d PRD
O156 O 0.26389(11) 0.3622(3) 0.0337(2) 0.230(7) Uani 0.80 d PR
O157 O 0.17008(11) 0.8082(3) 0.4407(2) 0.257(12) Uiso 0.50 d PR
O158 O 0.13928(11) 0.3261(3) 0.2141(2) 0.252(17) Uiso 0.30 d PR
O159 O 0.13768(11) 0.2268(3) 0.2243(2) 0.306(16) Uiso 0.50 d PR
O160 O 0.16318(11) 0.8853(3) 0.5069(2) 0.228(10) Uiso 0.50 d PR
O161 O 0.07969(11) 0.8220(3) -0.2702(2) 0.230(13) Uiso 0.30 d PR
O162 O 0.08529(11) 0.7261(3) -0.2702(2) 0.242(16) Uiso 0.30 d PR
O163 O 0.12670(11) 0.8219(3) 0.4685(2) 0.204(11) Uiso 0.40 d PR
O164 O 0.16309(11) 0.2724(3) 0.2015(2) 0.242(11) Uiso 0.50 d PR
O165 O 0.18671(11) 0.8835(3) 0.4919(2) 0.233(11) Uiso 0.50 d PR
O166 O 0.30081(11) 0.3538(3) 0.0280(2) 0.279(14) Uiso 0.50 d PR
O167 O 0.15131(11) 0.8402(3) 0.4816(2) 0.230(14) Uiso 0.30 d PR
O168 O 0.14911(11) 0.8129(3) 0.4554(2) 0.211(11) Uiso 0.40 d PR
O169 O 0.12251(11) 0.3569(3) 0.2031(2) 0.215(15) Uiso 0.30 d PR
O170 O 0.27786(11) 0.3646(3) 0.0571(2) 0.233(17) Uiso 0.40 d PR
O171 O 0.18520(11) 0.8124(3) 0.4397(2) 0.227(17) Uiso 0.30 d PR
O172 O 0.09333(11) 0.8580(3) -0.2700(2) 0.252(15) Uiso 0.40 d PR
O173 O 0.00597(11) 0.9681(3) -0.0271(2) 0.217(12) Uiso 0.40 d PR
Cl80 Cl 0.00437(11) 0.3449(3) 0.2141(2) 0.594(31) Uiso 0.40 d PRD
C181 C 0.00925(11) 0.3907(3) 0.1601(2) 0.340(38) Uiso 0.40 d PRD
C182 C -0.00464(11) 0.4179(3) 0.1292(2) 0.330(36) Uiso 0.40 d PRD
C183 C -0.00725(11) 0.4550(3) 0.0901(2) 0.265(25) Uiso 0.40 d PRD
C184 C 0.01151(11) 0.4604(3) 0.0700(2) 0.264(25) Uiso 0.40 d PRD
C185 C 0.03339(11) 0.4344(3) 0.0998(2) 0.198(16) Uiso 0.40 d PRD
C186 C 0.03705(11) 0.4069(3) 0.1501(2) 0.234(21) Uiso 0.40 d PRD
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'
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'
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
C1 C2 C4 108.2(13) . .
C1 C2 C3 114.7(19) . .
C4 C2 C3 109.8(16) . .
O5 C4 C2 107.6(10) . .
C6 O5 C4 118.3(8) . .
O5 C6 C7 126.2(9) . .
O5 C6 C15 115.2(11) . .
C7 C6 C15 118.6(11) . .
C6 C7 C8 119.9(9) . .
N9 C8 C7 123.0(9) . .
N9 C8 C19 117.2(9) . .
C7 C8 C19 119.8(9) . .
C8 N9 C10 117.6(9) . .
N9 C10 C15 122.9(9) . .
N9 C10 C11 120.4(12) . .
C15 C10 C11 116.5(12) . .
C12 C11 C10 120.4(12) . .
C12 C11 N16 119.4(11) . .
C10 C11 N16 120.2(12) . .
C13 C12 C11 121.4(11) . .
C14 C13 C12 117.9(12) . .
C13 C14 C15 122.7(12) . .
C14 C15 C10 121.0(10) . .
C14 C15 C6 121.6(12) . .
C10 C15 C6 117.4(11) . .
O17 N16 O18 121.0(16) . .
O17 N16 C11 119.9(14) . .
O18 N16 C11 118.1(13) . .
O20 C19 N21 125.5(10) . .
O20 C19 C8 120.6(11) . .
N21 C19 C8 113.9(8) . .
C19 N21 C22 127.4(8) . .
N21 C22 C23 126.1(10) . .
N21 C22 C31 115.8(9) . .
C23 C22 C31 118.1(11) . .
C24 C23 C22 120.9(11) . .
C25 C24 C23 120.9(10) . .
C24 C25 C26 120.9(10) . .
C31 C26 C25 118.8(11) . .
C31 C26 C27 117.1(9) . .
C25 C26 C27 124.1(11) . .
C28 C27 O32 126.2(11) . .
C28 C27 C26 120.4(10) . .
O32 C27 C26 113.3(10) . .
C27 C28 C29 117.8(9) . .
N30 C29 C28 126.0(8) . .
N30 C29 C37 115.5(9) . .
C28 C29 C37 118.6(10) . .
C29 N30 C31 115.9(8) . .
N30 C31 C26 122.7(9) . .
N30 C31 C22 117.0(10) . .
C26 C31 C22 120.3(9) . .
C27 O32 C33 118.5(9) . .
O32 C33 C34 107.4(10) . .
C36 C34 C35 109.8(15) . .
C36 C34 C33 111.7(13) . .
C35 C34 C33 112.1(13) . .
O38 C37 N39 124.5(9) . .
O38 C37 C29 121.7(10) . .
N39 C37 C29 113.7(9) . .
C37 N39 C40 130.6(8) . .
C41 C40 N39 124.0(10) . .
C41 C40 C49 121.3(10) . .
N39 C40 C49 114.7(8) . .
C40 C41 C42 116.8(11) . .
C43 C42 C41 123.2(12) . .
C42 C43 C44 120.9(12) . .
C45 C44 C49 117.7(11) . .
C45 C44 C43 125.4(12) . .
C49 C44 C43 116.9(13) . .
O50 C45 C46 127.0(14) . .
O50 C45 C44 113.9(14) . .
C46 C45 C44 119.1(11) . .
C45 C46 C47 119.5(11) . .
N48 C47 C46 123.1(11) . .
N48 C47 C55 118.1(11) . .
C46 C47 C55 118.8(12) . .
C47 N48 C49 118.8(9) . .
N48 C49 C44 121.7(10) . .
N48 C49 C40 117.6(9) . .
C44 C49 C40 120.6(11) . .
C45 O50 C51 115.6(13) . .
O50 C51 C52 114.6(16) . .
C51 C52 C53 108.5(17) . .
C51 C52 C54 110.4(19) . .
C53 C52 C54 118.3(20) . .
O56 C55 N57 124.2(10) . .
O56 C55 C47 122.6(12) . .
N57 C55 C47 113.1(10) . .
C55 N57 C58 129.7(10) . .
C59 C58 N57 127.2(12) . .
C59 C58 C67 120.2(11) . .
N57 C58 C67 112.5(10) . .
C58 C59 C60 120.2(13) . .
C61 C60 C59 121.3(13) . .
C60 C61 C62 120.6(14) . .
C63 C62 C67 118.0(13) . .
C63 C62 C61 122.5(13) . .
C67 C62 C61 119.5(14) . .
O68 C63 C62 116.8(14) . .
O68 C63 C64 124.8(15) . .
C62 C63 C64 118.4(11) . .
C63 C64 C65 119.4(12) . .
N66 C65 C64 123.0(11) . .
N66 C65 C73 118.3(9) . .
C64 C65 C73 118.6(12) . .
C65 N66 C67 117.3(9) . .
N66 C67 C62 123.7(12) . .
N66 C67 C58 118.4(10) . .
C62 C67 C58 117.9(12) . .
C63 O68 C69 118.2(13) . .
O68 C69 C70 110.5(19) . .
C71 C70 C72 129.9(40) . .
C71 C70 C69 101.1(25) . .
C72 C70 C69 107.6(23) . .
O74 C73 N75 125.3(11) . .
O74 C73 C65 122.1(11) . .
N75 C73 C65 112.7(10) . .
C73 N75 C76 130.0(9) . .
C78 C76 N75 123.8(10) . .
C78 C76 C85 120.6(10) . .
N75 C76 C85 115.5(9) . .
C79 C77 C78 122.1(10) . .
C76 C78 C77 119.5(11) . .
C77 C79 C80 119.6(11) . .
C85 C80 C79 119.5(11) . .
C85 C80 C81 117.1(9) . .
C79 C80 C81 123.4(11) . .
C82 C81 O86 126.6(11) . .
C82 C81 C80 118.8(10) . .
O86 C81 C80 114.6(11) . .
C81 C82 C83 118.4(10) . .
N84 C83 C82 124.8(9) . .
N84 C83 C91 119.4(9) . .
C82 C83 C91 115.7(10) . .
C83 N84 C85 117.0(8) . .
N84 C85 C80 123.6(9) . .
N84 C85 C76 117.6(9) . .
C80 C85 C76 118.7(9) . .
C81 O86 C87 116.6(9) . .
O86 C87 C88 103.5(13) . .
C87 C88 C89 102.4(26) . .
C87 C88 C90 90.3(20) . .
C89 C88 C90 111.9(34) . .
O92 C91 N93 124.6(9) . .
O92 C91 C83 123.4(10) . .
N93 C91 C83 112.0(10) . .
C94 N93 C91 129.7(9) . .
C95 C94 N93 124.9(12) . .
C95 C94 C103 120.0(10) . .
N93 C94 C103 115.1(9) . .
C94 C95 C96 122.0(11) . .
C97 C96 C95 119.3(11) . .
C96 C97 C98 120.0(12) . .
C103 C98 C97 120.2(13) . .
C103 C98 C99 116.1(11) . .
C97 C98 C99 123.6(13) . .
C100 C99 O104 125.4(15) . .
C100 C99 C98 120.2(11) . .
O104 C99 C98 114.4(13) . .
C99 C100 C101 117.8(12) . .
N102 C101 C100 124.4(11) . .
N102 C101 C109 118.1(11) . .
C100 C101 C109 117.5(12) . .
C101 N102 C103 118.0(9) . .
N102 C103 C98 123.4(11) . .
N102 C103 C94 118.2(9) . .
C98 C103 C94 118.4(11) . .
C99 O104 C105 120.8(12) . .
O104 C105 C106 106.1(15) . .
C105 C106 C108 103.6(22) . .
C105 C106 C107 131.5(34) . .
C108 C106 C107 107.8(29) . .
O110 C109 N111 124.7(11) . .
O110 C109 C101 123.0(12) . .
N111 C109 C101 112.3(11) . .
C109 N111 C112 129.3(10) . .
C113 C112 N111 126.4(11) . .
C113 C112 C121 118.0(11) . .
N111 C112 C121 115.6(10) . .
C112 C113 C114 121.8(12) . .
C115 C114 C113 120.2(13) . .
C114 C115 C116 121.4(13) . .
C121 C116 C117 116.9(11) . .
C121 C116 C115 118.9(13) . .
C117 C116 C115 124.1(13) . .
C118 C117 O122 123.0(13) . .
C118 C117 C116 120.6(10) . .
O122 C117 C116 116.4(12) . .
C117 C118 C119 118.3(11) . .
N120 C119 C118 122.4(10) . .
N120 C119 C127 118.4(10) . .
C118 C119 C127 119.2(12) . .
C119 N120 C121 117.8(9) . .
N120 C121 C116 124.0(12) . .
N120 C121 C112 116.5(10) . .
C116 C121 C112 119.5(12) . .
C117 O122 C123 119.2(11) . .
O122 C123 C124 105.5(12) . .
C126 C124 C123 103.6(15) . .
C126 C124 C125 110.3(18) . .
C123 C124 C125 101.9(16) . .
O128 C127 N129 124.5(11) . .
O128 C127 C119 123.4(10) . .
N129 C127 C119 112.1(11) . .
C127 N129 C130 130.2(9) . .
C131 C130 N129 125.8(10) . .
C131 C130 C139 119.4(10) . .
N129 C130 C139 114.8(10) . .
C132 C131 C130 120.6(11) . .
C133 C132 C131 122.4(11) . .
C132 C133 C134 120.0(10) . .
C133 C134 C139 119.7(10) . .
C133 C134 C135 124.4(11) . .
C139 C134 C135 115.9(11) . .
O144 C135 C136 124.6(11) . .
O144 C135 C134 116.3(11) . .
C136 C135 C134 119.2(10) . .
C137 C136 C135 119.7(10) . .
N138 C137 C136 123.4(10) . .
N138 C137 C140 118.7(10) . .
C136 C137 C140 117.8(11) . .
C137 N138 C139 116.6(9) . .
N138 C139 C134 125.0(10) . .
N138 C139 C130 117.1(10) . .
C134 C139 C130 117.9(11) . .
O141 C140 O142 124.7(11) . .
O141 C140 C137 122.5(11) . .
O142 C140 C137 112.7(11) . .
C140 O142 C143 115.7(9) . .
C135 O144 C145 119.1(10) . .
O144 C145 C146 108.5(10) . .
C148 C146 C147 111.7(12) . .
C148 C146 C145 105.2(11) . .
C147 C146 C145 110.8(12) . .
C155 C150 C151 117.5 . .
C155 C150 Cl49 123.4 . .
C151 C150 Cl49 118.8 . .
C152 C151 C150 112.4 . .
C153 C152 C151 141.9 . .
C153 C152 C154 47.6 . .
C151 C152 C154 95.1 . .
C152 C153 C154 95.9 . .
C155 C154 C153 135.1 . .
C155 C154 C152 98.8 . .
C153 C154 C152 36.5 . .
C150 C155 C154 115.4 . .
O170 O156 O166 56.9 . .
O171 O157 O168 156.7 . .
O171 O157 O167 125.9 . .
O168 O157 O167 30.8 . .
O171 O157 O166 43.3(3) . 4
O168 O157 O166 113.6(3) . 4
O167 O157 O166 82.7(3) . 4
O169 O158 O164 146.9 . .
O167 O160 O165 96.4 . .
O168 O163 O167 46.0 . .
O158 O164 O159 71.2 . .
O166 O165 O160 143.4(4) 4 .
O165 O166 O171 117.7(9) 4_545 4_545
O165 O166 O170 139.4(3) 4_545 .
O171 O166 O170 88.7(5) 4_545 .
O165 O166 O156 128.8(5) 4_545 .
O171 O166 O156 112.2(5) 4_545 .
O170 O166 O156 30.8 . .
O165 O166 O157 96.8(7) 4_545 4_545
O171 O166 O157 21.2(2) 4_545 4_545
O170 O166 O157 108.4(4) . 4_545
O156 O166 O157 133.4(3) . 4_545
O168 O167 O163 64.4 . .
O168 O167 O160 153.9 . .
O163 O167 O160 137.3 . .
O168 O167 O157 38.0 . .
O163 O167 O157 102.3 . .
O160 O167 O157 117.3 . .
O167 O168 O157 111.1 . .
O167 O168 O163 69.6 . .
O157 O168 O163 175.0 . .
O167 O168 O171 102.1 . .
O157 O168 O171 9.0 . .
O163 O168 O171 170.8 . .
O156 O170 O166 92.3 . .
O157 O171 O166 115.5(5) . 4
O157 O171 O168 14.3 . .
O166 O171 O168 101.3(5) 4 .
C181 Cl80 Cl80 152.6 . 2
C182 C181 C186 99.9 . .
C182 C181 Cl80 140.1 . .
C186 C181 Cl80 119.8 . .
C181 C182 C183 152.2 . .
C181 C182 C186 44.0 . .
C183 C182 C186 108.2 . .
C184 C183 C182 121.0 . .
C184 C183 C185 44.3 . .
C182 C183 C185 77.3 . .
C183 C184 C185 100.5 . .
C184 C185 C186 136.8 . .
C184 C185 C183 35.1 . .
C186 C185 C183 101.7 . .
C181 C186 C185 106.1 . .
C181 C186 C182 36.1 . .
C185 C186 C182 70.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.53(2) .
C2 C4 1.54(2) .
C2 C3 1.55(2) .
C4 O5 1.413(12) .
O5 C6 1.329(12) .
C6 C7 1.341(13) .
C6 C15 1.432(13) .
C7 C8 1.409(12) .
C8 N9 1.314(10) .
C8 C19 1.499(14) .
N9 C10 1.365(12) .
C10 C15 1.393(14) .
C10 C11 1.407(14) .
C11 C12 1.40(2) .
C11 N16 1.41(2) .
C12 C13 1.37(2) .
C13 C14 1.35(2) .
C14 C15 1.386(14) .
N16 O17 1.133(13) .
N16 O18 1.205(12) .
C19 O20 1.233(10) .
C19 N21 1.350(12) .
N21 C22 1.382(12) .
C22 C23 1.392(13) .
C22 C31 1.430(13) .
C23 C24 1.385(15) .
C24 C25 1.353(14) .
C25 C26 1.411(13) .
C26 C31 1.393(13) .
C26 C27 1.420(14) .
C27 C28 1.344(13) .
C27 O32 1.370(12) .
C28 C29 1.387(13) .
C29 N30 1.315(11) .
C29 C37 1.521(13) .
N30 C31 1.384(11) .
O32 C33 1.411(13) .
C33 C34 1.53(2) .
C34 C36 1.50(2) .
C34 C35 1.52(2) .
C37 O38 1.207(10) .
C37 N39 1.343(12) .
N39 C40 1.383(11) .
C40 C41 1.363(13) .
C40 C49 1.450(13) .
C41 C42 1.46(2) .
C42 C43 1.35(2) .
C43 C44 1.43(2) .
C44 C45 1.39(2) .
C44 C49 1.425(14) .
C45 O50 1.340(13) .
C45 C46 1.37(2) .
C46 C47 1.399(14) .
C47 N48 1.305(11) .
C47 C55 1.457(14) .
N48 C49 1.355(12) .
O50 C51 1.41(2) .
C51 C52 1.43(2) .
C52 C53 1.58(2) .
C52 C54 1.59(3) .
C55 O56 1.219(11) .
C55 N57 1.359(13) .
N57 C58 1.384(12) .
C58 C59 1.358(14) .
C58 C67 1.477(14) .
C59 C60 1.41(2) .
C60 C61 1.37(2) .
C61 C62 1.42(2) .
C62 C63 1.38(2) .
C62 C67 1.409(15) .
C63 O68 1.342(14) .
C63 C64 1.38(2) .
C64 C65 1.408(14) .
C65 N66 1.318(12) .
C65 C73 1.493(15) .
N66 C67 1.345(12) .
O68 C69 1.44(2) .
C69 C70 1.55(2) .
C70 C71 1.49(3) .
C70 C72 1.50(2) .
C73 O74 1.199(12) .
C73 N75 1.345(12) .
N75 C76 1.393(11) .
C76 C78 1.360(13) .
C76 C85 1.434(13) .
C77 C79 1.37(2) .
C77 C78 1.390(15) .
C79 C80 1.408(15) .
C80 C85 1.406(13) .
C80 C81 1.441(14) .
C81 C82 1.354(13) .
C81 O86 1.351(12) .
C82 C83 1.418(13) .
C83 N84 1.317(11) .
C83 C91 1.501(13) .
N84 C85 1.344(11) .
O86 C87 1.47(2) .
C87 C88 1.53(3) .
C88 C89 1.56(3) .
C88 C90 1.58(2) .
C91 O92 1.224(11) .
C91 N93 1.381(12) .
N93 C94 1.374(11) .
C94 C95 1.369(13) .
C94 C103 1.412(14) .
C95 C96 1.402(15) .
C96 C97 1.37(2) .
C97 C98 1.42(2) .
C98 C103 1.413(14) .
C98 C99 1.43(2) .
C99 C100 1.37(2) .
C99 O104 1.365(13) .
C100 C101 1.406(15) .
C101 N102 1.318(12) .
C101 C109 1.496(15) .
N102 C103 1.345(11) .
O104 C105 1.41(2) .
C105 C106 1.55(2) .
C106 C108 1.57(3) .
C106 C107 1.59(3) .
C109 O110 1.213(13) .
C109 N111 1.361(13) .
N111 C112 1.379(12) .
C112 C113 1.375(14) .
C112 C121 1.450(14) .
C113 C114 1.40(2) .
C114 C115 1.32(2) .
C115 C116 1.44(2) .
C116 C121 1.382(14) .
C116 C117 1.41(2) .
C117 C118 1.34(2) .
C117 O122 1.388(13) .
C118 C119 1.429(14) .
C119 N120 1.324(12) .
C119 C127 1.502(15) .
N120 C121 1.351(12) .
O122 C123 1.442(15) .
C123 C124 1.52(2) .
C124 C126 1.51(2) .
C124 C125 1.57(2) .
C127 O128 1.193(11) .
C127 N129 1.342(12) .
N129 C130 1.402(12) .
C130 C131 1.383(14) .
C130 C139 1.436(13) .
C131 C132 1.362(14) .
C132 C133 1.334(14) .
C133 C134 1.415(14) .
C134 C139 1.410(13) .
C134 C135 1.425(14) .
C135 O144 1.329(12) .
C135 C136 1.387(14) .
C136 C137 1.391(13) .
C137 N138 1.343(12) .
C137 C140 1.502(15) .
N138 C139 1.359(12) .
C140 O141 1.194(12) .
C140 O142 1.329(12) .
O142 C143 1.447(12) .
O144 C145 1.436(12) .
C145 C146 1.55(2) .
C146 C148 1.504(14) .
C146 C147 1.50(2) .
Cl49 C150 1.76 .
C150 C155 1.22 .
C150 C151 1.41 .
C151 C152 1.30 .
C152 C153 1.16 .
C152 C154 1.94 .
C153 C154 1.44 .
C154 C155 1.28 .
O156 O170 0.90 .
O156 O166 1.76 .
O157 O171 0.71 .
O157 O168 1.13 .
O157 O167 1.70 .
O157 O166 1.781(9) 4
O158 O169 1.00 .
O158 O164 1.58 .
O159 O164 1.68 .
O160 O167 1.23 .
O160 O165 1.24 .
O161 O172 0.93 .
O163 O168 1.17 .
O163 O167 1.22 .
O165 O166 1.046(9) 4
O166 O165 1.046(9) 4_545
O166 O171 1.353(8) 4_545
O166 O170 1.48 .
O166 O157 1.781(9) 4_545
O167 O168 0.94 .
O168 O171 1.80 .
O171 O166 1.353(8) 4
Cl80 C181 1.88 .
Cl80 Cl80 2.243(11) 2
C181 C182 1.19 .
C181 C186 1.40 .
C182 C183 1.36 .
C182 C186 1.99 .
C183 C184 1.13 .
C183 C185 1.93 .
C184 C185 1.37 .
C185 C186 1.59 .
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
C1 C2 C4 O5 -167.9(14) . .
C3 C2 C4 O5 66.3(19) . .
C2 C4 O5 C6 -159.6(11) . .
C4 O5 C6 C7 -10.7(14) . .
C4 O5 C6 C15 171.8(8) . .
O5 C6 C7 C8 175.4(8) . .
C15 C6 C7 C8 -7.2(13) . .
C6 C7 C8 N9 6.5(14) . .
C6 C7 C8 C19 -173.3(8) . .
C7 C8 N9 C10 -0.2(13) . .
C19 C8 N9 C10 179.6(8) . .
C8 N9 C10 C15 -5.2(13) . .
C8 N9 C10 C11 179.8(8) . .
N9 C10 C11 C12 171.7(8) . .
C15 C10 C11 C12 -3.7(14) . .
N9 C10 C11 N16 -8.1(14) . .
C15 C10 C11 N16 176.6(9) . .
C10 C11 C12 C13 5.2(16) . .
N16 C11 C12 C13 -175.1(11) . .
C11 C12 C13 C14 -3.6(18) . .
C12 C13 C14 C15 0.7(18) . .
C13 C14 C15 C10 0.6(16) . .
C13 C14 C15 C6 -177.9(10) . .
N9 C10 C15 C14 -174.3(9) . .
C11 C10 C15 C14 0.9(14) . .
N9 C10 C15 C6 4.2(13) . .
C11 C10 C15 C6 179.5(8) . .
O5 C6 C15 C14 -1.6(13) . .
C7 C6 C15 C14 -179.3(9) . .
O5 C6 C15 C10 179.8(8) . .
C7 C6 C15 C10 2.1(13) . .
C12 C11 N16 O17 128.3(16) . .
C10 C11 N16 O17 -51.9(18) . .
C12 C11 N16 O18 -40.0(15) . .
C10 C11 N16 O18 139.8(11) . .
N9 C8 C19 O20 163.3(8) . .
C7 C8 C19 O20 -16.9(14) . .
N9 C8 C19 N21 -18.1(12) . .
C7 C8 C19 N21 161.7(8) . .
O20 C19 N21 C22 -4.0(16) . .
C8 C19 N21 C22 177.6(8) . .
C19 N21 C22 C23 -7.1(15) . .
C19 N21 C22 C31 174.5(8) . .
N21 C22 C23 C24 -177.1(10) . .
C31 C22 C23 C24 1.2(15) . .
C22 C23 C24 C25 0.5(17) . .
C23 C24 C25 C26 -1.0(17) . .
C24 C25 C26 C31 -0.2(15) . .
C24 C25 C26 C27 -178.9(10) . .
C31 C26 C27 C28 1.0(14) . .
C25 C26 C27 C28 179.8(9) . .
C31 C26 C27 O32 -179.1(8) . .
C25 C26 C27 O32 -0.3(14) . .
O32 C27 C28 C29 177.4(9) . .
C26 C27 C28 C29 -2.7(14) . .
C27 C28 C29 N30 3.4(14) . .
C27 C28 C29 C37 -177.1(8) . .
C28 C29 N30 C31 -2.0(13) . .
C37 C29 N30 C31 178.5(7) . .
C29 N30 C31 C26 0.0(12) . .
C29 N30 C31 C22 179.7(8) . .
C25 C26 C31 N30 -178.4(8) . .
C27 C26 C31 N30 0.4(13) . .
C25 C26 C31 C22 1.9(14) . .
C27 C26 C31 C22 -179.2(9) . .
N21 C22 C31 N30 -3.6(12) . .
C23 C22 C31 N30 177.9(8) . .
N21 C22 C31 C26 176.1(8) . .
C23 C22 C31 C26 -2.4(13) . .
C28 C27 O32 C33 -6.9(15) . .
C26 C27 O32 C33 173.3(9) . .
C27 O32 C33 C34 -173.2(10) . .
O32 C33 C34 C36 60.0(17) . .
O32 C33 C34 C35 -176.3(12) . .
N30 C29 C37 O38 161.7(9) . .
C28 C29 C37 O38 -17.9(14) . .
N30 C29 C37 N39 -20.2(12) . .
C28 C29 C37 N39 160.2(8) . .
O38 C37 N39 C40 -9.0(16) . .
C29 C37 N39 C40 173.0(8) . .
C37 N39 C40 C41 1.6(15) . .
C37 N39 C40 C49 -177.2(9) . .
N39 C40 C41 C42 -177.2(9) . .
C49 C40 C41 C42 1.5(14) . .
C40 C41 C42 C43 3.7(18) . .
C41 C42 C43 C44 -5.5(20) . .
C42 C43 C44 C45 -178.7(12) . .
C42 C43 C44 C49 2.0(17) . .
C49 C44 C45 O50 179.9(8) . .
C43 C44 C45 O50 0.6(16) . .
C49 C44 C45 C46 -1.1(15) . .
C43 C44 C45 C46 179.6(10) . .
O50 C45 C46 C47 176.7(9) . .
C44 C45 C46 C47 -2.2(16) . .
C45 C46 C47 N48 3.9(15) . .
C45 C46 C47 C55 -173.6(9) . .
C46 C47 N48 C49 -2.0(13) . .
C55 C47 N48 C49 175.6(8) . .
C47 N48 C49 C44 -1.5(13) . .
C47 N48 C49 C40 177.8(8) . .
C45 C44 C49 N48 3.0(14) . .
C43 C44 C49 N48 -177.6(9) . .
C45 C44 C49 C40 -176.3(9) . .
C43 C44 C49 C40 3.1(14) . .
C41 C40 C49 N48 175.8(8) . .
N39 C40 C49 N48 -5.3(11) . .
C41 C40 C49 C44 -4.8(14) . .
N39 C40 C49 C44 174.0(8) . .
C46 C45 O50 C51 5.1(17) . .
C44 C45 O50 C51 -176.0(10) . .
C45 O50 C51 C52 -163.9(15) . .
O50 C51 C52 C53 54.8(24) . .
O50 C51 C52 C54 -174.0(16) . .
N48 C47 C55 O56 168.9(8) . .
C46 C47 C55 O56 -13.4(14) . .
N48 C47 C55 N57 -13.1(12) . .
C46 C47 C55 N57 164.5(8) . .
O56 C55 N57 C58 -6.6(16) . .
C47 C55 N57 C58 175.4(8) . .
C55 N57 C58 C59 -0.6(16) . .
C55 N57 C58 C67 -179.1(9) . .
N57 C58 C59 C60 -174.8(10) . .
C67 C58 C59 C60 3.7(15) . .
C58 C59 C60 C61 0.4(19) . .
C59 C60 C61 C62 -1.2(22) . .
C60 C61 C62 C63 179.7(13) . .
C60 C61 C62 C67 -2.2(19) . .
C67 C62 C63 O68 177.7(9) . .
C61 C62 C63 O68 -4.2(17) . .
C67 C62 C63 C64 -4.1(16) . .
C61 C62 C63 C64 174.0(11) . .
O68 C63 C64 C65 178.9(10) . .
C62 C63 C64 C65 0.8(16) . .
C63 C64 C65 N66 2.8(15) . .
C63 C64 C65 C73 -174.7(9) . .
C64 C65 N66 C67 -2.7(13) . .
C73 C65 N66 C67 174.9(8) . .
C65 N66 C67 C62 -0.9(14) . .
C65 N66 C67 C58 179.3(8) . .
C63 C62 C67 N66 4.4(16) . .
C61 C62 C67 N66 -173.8(10) . .
C63 C62 C67 C58 -175.8(9) . .
C61 C62 C67 C58 6.0(15) . .
C59 C58 C67 N66 172.9(8) . .
N57 C58 C67 N66 -8.4(12) . .
C59 C58 C67 C62 -6.8(14) . .
N57 C58 C67 C62 171.8(8) . .
C62 C63 O68 C69 175.3(12) . .
C64 C63 O68 C69 -2.8(18) . .
C63 O68 C69 C70 179.5(17) . .
O68 C69 C70 C71 -82.9(38) . .
O68 C69 C70 C72 55.6(34) . .
N66 C65 C73 O74 168.3(9) . .
C64 C65 C73 O74 -14.1(14) . .
N66 C65 C73 N75 -12.5(12) . .
C64 C65 C73 N75 165.1(8) . .
O74 C73 N75 C76 -1.7(16) . .
C65 C73 N75 C76 179.1(8) . .
C73 N75 C76 C78 -5.3(15) . .
C73 N75 C76 C85 178.6(8) . .
N75 C76 C78 C77 -177.8(9) . .
C85 C76 C78 C77 -1.8(14) . .
C79 C77 C78 C76 3.1(17) . .
C78 C77 C79 C80 -1.4(18) . .
C77 C79 C80 C85 -1.6(16) . .
C77 C79 C80 C81 179.1(11) . .
C85 C80 C81 C82 -2.0(15) . .
C79 C80 C81 C82 177.3(10) . .
C85 C80 C81 O86 179.5(9) . .
C79 C80 C81 O86 -1.2(15) . .
O86 C81 C82 C83 176.1(10) . .
C80 C81 C82 C83 -2.1(15) . .
C81 C82 C83 N84 2.7(14) . .
C81 C82 C83 C91 -173.3(9) . .
C82 C83 N84 C85 1.4(13) . .
C91 C83 N84 C85 177.2(7) . .
C83 N84 C85 C80 -6.0(12) . .
C83 N84 C85 C76 178.2(8) . .
C79 C80 C85 N84 -172.9(9) . .
C81 C80 C85 N84 6.4(14) . .
C79 C80 C85 C76 2.8(13) . .
C81 C80 C85 C76 -177.9(8) . .
C78 C76 C85 N84 174.9(8) . .
N75 C76 C85 N84 -8.9(11) . .
C78 C76 C85 C80 -1.1(13) . .
N75 C76 C85 C80 175.2(8) . .
C82 C81 O86 C87 2.2(17) . .
C80 C81 O86 C87 -179.5(11) . .
C81 O86 C87 C88 -157.9(20) . .
O86 C87 C88 C89 70.6(26) . .
O86 C87 C88 C90 -176.9(20) . .
N84 C83 C91 O92 166.3(8) . .
C82 C83 C91 O92 -17.5(12) . .
N84 C83 C91 N93 -12.3(11) . .
C82 C83 C91 N93 163.8(7) . .
O92 C91 N93 C94 -0.3(14) . .
C83 C91 N93 C94 178.3(8) . .
C91 N93 C94 C95 -5.9(14) . .
C91 N93 C94 C103 174.9(8) . .
N93 C94 C95 C96 -174.6(9) . .
C103 C94 C95 C96 4.6(14) . .
C94 C95 C96 C97 -1.6(16) . .
C95 C96 C97 C98 -1.3(17) . .
C96 C97 C98 C103 1.0(16) . .
C96 C97 C98 C99 -179.3(11) . .
C103 C98 C99 C100 -1.3(15) . .
C97 C98 C99 C100 179.1(10) . .
C103 C98 C99 O104 -179.3(8) . .
C97 C98 C99 O104 1.0(15) . .
O104 C99 C100 C101 176.5(9) . .
C98 C99 C100 C101 -1.3(15) . .
C99 C100 C101 N102 2.2(15) . .
C99 C100 C101 C109 -175.6(9) . .
C100 C101 N102 C103 -0.3(14) . .
C109 C101 N102 C103 177.5(8) . .
C101 N102 C103 C98 -2.7(13) . .
C101 N102 C103 C94 178.5(8) . .
C97 C98 C103 N102 -176.9(8) . .
C99 C98 C103 N102 3.4(13) . .
C97 C98 C103 C94 1.9(13) . .
C99 C98 C103 C94 -177.8(9) . .
C95 C94 C103 N102 174.2(8) . .
N93 C94 C103 N102 -6.5(12) . .
C95 C94 C103 C98 -4.7(13) . .
N93 C94 C103 C98 174.6(7) . .
C100 C99 O104 C105 -1.5(18) . .
C98 C99 O104 C105 176.4(12) . .
C99 O104 C105 C106 -170.8(19) . .
O104 C105 C106 C108 -179.7(23) . .
O104 C105 C106 C107 -50.4(46) . .
N102 C101 C109 O110 166.9(9) . .
C100 C101 C109 O110 -15.2(15) . .
N102 C101 C109 N111 -13.4(12) . .
C100 C101 C109 N111 164.5(8) . .
O110 C109 N111 C112 -4.6(17) . .
C101 C109 N111 C112 175.7(9) . .
C109 N111 C112 C113 -7.8(16) . .
C109 N111 C112 C121 174.5(9) . .
N111 C112 C113 C114 -173.9(10) . .
C121 C112 C113 C114 3.8(16) . .
C112 C113 C114 C115 -0.8(20) . .
C113 C114 C115 C116 -1.5(22) . .
C114 C115 C116 C121 0.6(20) . .
C114 C115 C116 C117 -177.4(13) . .
C121 C116 C117 C118 -1.6(17) . .
C115 C116 C117 C118 176.4(11) . .
C121 C116 C117 O122 178.6(9) . .
C115 C116 C117 O122 -3.4(18) . .
O122 C117 C118 C119 -178.1(9) . .
C116 C117 C118 C119 2.1(17) . .
C117 C118 C119 N120 -1.1(16) . .
C117 C118 C119 C127 -179.0(10) . .
C118 C119 N120 C121 -0.5(14) . .
C127 C119 N120 C121 177.4(8) . .
C119 N120 C121 C116 1.0(14) . .
C119 N120 C121 C112 -179.6(9) . .
C117 C116 C121 N120 0.0(15) . .
C115 C116 C121 N120 -178.2(10) . .
C117 C116 C121 C112 -179.4(10) . .
C115 C116 C121 C112 2.5(15) . .
C113 C112 C121 N120 176.0(9) . .
N111 C112 C121 N120 -6.1(13) . .
C113 C112 C121 C116 -4.6(14) . .
N111 C112 C121 C116 173.3(9) . .
C118 C117 O122 C123 4.1(18) . .
C116 C117 O122 C123 -176.2(12) . .
C117 O122 C123 C124 175.0(13) . .
O122 C123 C124 C126 173.8(19) . .
O122 C123 C124 C125 -71.7(20) . .
N120 C119 C127 O128 168.6(10) . .
C118 C119 C127 O128 -13.5(16) . .
N120 C119 C127 N129 -11.3(13) . .
C118 C119 C127 N129 166.6(9) . .
O128 C127 N129 C130 -6.4(17) . .
C119 C127 N129 C130 173.5(9) . .
C127 N129 C130 C131 -7.5(16) . .
C127 N129 C130 C139 175.5(9) . .
N129 C130 C131 C132 -175.2(9) . .
C139 C130 C131 C132 1.7(14) . .
C130 C131 C132 C133 2.0(17) . .
C131 C132 C133 C134 -4.4(17) . .
C132 C133 C134 C139 3.2(15) . .
C132 C133 C134 C135 -177.1(9) . .
C133 C134 C135 O144 -3.2(14) . .
C139 C134 C135 O144 176.5(7) . .
C133 C134 C135 C136 176.6(9) . .
C139 C134 C135 C136 -3.7(13) . .
O144 C135 C136 C137 -178.5(8) . .
C134 C135 C136 C137 1.7(14) . .
C135 C136 C137 N138 0.6(14) . .
C135 C136 C137 C140 -177.8(8) . .
C136 C137 N138 C139 -0.8(12) . .
C140 C137 N138 C139 177.7(8) . .
C137 N138 C139 C134 -1.6(13) . .
C137 N138 C139 C130 -178.4(7) . .
C133 C134 C139 N138 -176.5(8) . .
C135 C134 C139 N138 3.8(13) . .
C133 C134 C139 C130 0.3(13) . .
C135 C134 C139 C130 -179.4(8) . .
C131 C130 C139 N138 174.4(8) . .
N129 C130 C139 N138 -8.4(12) . .
C131 C130 C139 C134 -2.7(13) . .
N129 C130 C139 C134 174.6(8) . .
N138 C137 C140 O141 176.6(9) . .
C136 C137 C140 O141 -4.8(14) . .
N138 C137 C140 O142 -5.7(12) . .
C136 C137 C140 O142 172.9(8) . .
O141 C140 O142 C143 2.2(15) . .
C137 C140 O142 C143 -175.4(8) . .
C136 C135 O144 C145 3.5(14) . .
C134 C135 O144 C145 -176.8(8) . .
C135 O144 C145 C146 171.2(9) . .
O144 C145 C146 C148 177.0(9) . .
O144 C145 C146 C147 -62.2(15) . .
C155 C150 C151 C152 -10.8 . .
Cl49 C150 C151 C152 175.3 . .
C150 C151 C152 C153 18.0 . .
C150 C151 C152 C154 7.0 . .
C151 C152 C153 C154 -14.9 . .
C154 C152 C153 C154 0.0 . .
C152 C153 C154 C155 8.3 . .
C152 C153 C154 C152 0.0 . .
C153 C152 C154 C155 -174.1 . .
C151 C152 C154 C155 -3.2 . .
C153 C152 C154 C153 0.0 . .
C151 C152 C154 C153 170.8 . .
C151 C150 C155 C154 7.9 . .
Cl49 C150 C155 C154 -178.5 . .
C153 C154 C155 C150 -7.5 . .
C152 C154 C155 C150 -2.5 . .
O169 O158 O164 O159 -105.5 . .
O167 O160 O165 O166 -15.1(8) . 4
O170 O156 O166 O165 -123.6(5) . 4_545
O170 O156 O166 O171 42.9(3) . 4_545
O170 O156 O166 O170 0.0 . .
O170 O156 O166 O157 42.4(3) . 4_545
O168 O163 O167 O168 0.0 . .
O168 O163 O167 O160 161.7 . .
O168 O163 O167 O157 3.3 . .
O165 O160 O167 O168 -21.2 . .
O165 O160 O167 O163 -161.0 . .
O165 O160 O167 O157 -5.0 . .
O171 O157 O167 O168 -176.8 . .
O168 O157 O167 O168 0.0 . .
O166 O157 O167 O168 179.9(2) 4 .
O171 O157 O167 O163 178.3 . .
O168 O157 O167 O163 -4.9 . .
O166 O157 O167 O163 175.0(2) 4 .
O171 O157 O167 O160 14.7 . .
O168 O157 O167 O160 -168.5 . .
O166 O157 O167 O160 11.4(2) 4 .
O163 O167 O168 O157 174.7 . .
O160 O167 O168 O157 23.7 . .
O157 O167 O168 O157 0.0 . .
O163 O167 O168 O163 0.0 . .
O160 O167 O168 O163 -151.0 . .
O157 O167 O168 O163 -174.7 . .
O163 O167 O168 O171 175.7 . .
O160 O167 O168 O171 24.8 . .
O157 O167 O168 O171 1.1 . .
O171 O157 O168 O167 6.6 . .
O167 O157 O168 O167 0.0 . .
O166 O157 O168 O167 -0.2(2) 4 .
O171 O157 O168 O163 104.1(7) . .
O167 O157 O168 O163 97.5(6) . .
O166 O157 O168 O163 97.3(8) 4 .
O171 O157 O168 O171 0.0 . .
O167 O157 O168 O171 -6.6 . .
O166 O157 O168 O171 -6.8(2) 4 .
O167 O163 O168 O167 0.0 . .
O167 O163 O168 O157 -99.4(6) . .
O167 O163 O168 O171 -26.98(11) . .
O166 O156 O170 O166 0.0 . .
O165 O166 O170 O156 85.7(8) 4_545 .
O171 O166 O170 O156 -140.9(3) 4_545 .
O156 O166 O170 O156 0.0 . .
O157 O166 O170 O156 -148.9(2) 4_545 .
O168 O157 O171 O166 -9.0(2) . 4
O167 O157 O171 O166 -4.9(3) . 4
O166 O157 O171 O166 0.0 4 4
O168 O157 O171 O168 0.0 . .
O167 O157 O171 O168 4.2 . .
O166 O157 O171 O168 9.0(2) 4 .
O167 O168 O171 O157 -173.7 . .
O157 O168 O171 O157 0.0 . .
O163 O168 O171 O157 -147.92(7) . .
O167 O168 O171 O166 -2.0(3) . 4
O157 O168 O171 O166 171.7(2) . 4
O163 O168 O171 O166 23.8(2) . 4
Cl80 Cl80 C181 C182 -76.3(6) 2 .
Cl80 Cl80 C181 C186 96.4(6) 2 .
C186 C181 C182 C183 1.0 . .
Cl80 C181 C182 C183 174.5 . .
C186 C181 C182 C186 0.0 . .
Cl80 C181 C182 C186 173.5 . .
C181 C182 C183 C184 16.8 . .
C186 C182 C183 C184 17.5 . .
C181 C182 C183 C185 9.2 . .
C186 C182 C183 C185 10.0 . .
C182 C183 C184 C185 -10.6 . .
C185 C183 C184 C185 0.0 . .
C183 C184 C185 C186 -4.0 . .
C183 C184 C185 C183 0.0 . .
C184 C183 C185 C184 0.0 . .
C182 C183 C185 C184 170.7 . .
C184 C183 C185 C186 177.2 . .
C182 C183 C185 C186 -12.1 . .
C182 C181 C186 C185 -12.8 . .
Cl80 C181 C186 C185 172.0 . .
C182 C181 C186 C182 0.0 . .
Cl80 C181 C186 C182 -175.2 . .
C184 C185 C186 C181 18.8 . .
C183 C185 C186 C181 16.4 . .
C184 C185 C186 C182 10.8 . .
C183 C185 C186 C182 8.5 . .
C181 C182 C186 C181 0.0 . .
C183 C182 C186 C181 -179.5 . .
C181 C182 C186 C185 167.0 . .
C183 C182 C186 C185 -12.5 . .
