#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118224.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_4118224
loop_
_publ_author_name
'Yann Ferrand'
'Nagula Chandramouli'
'Amol M. Kendhale'
'Christophe Aube'
'Brice Kauffmann'
'Axelle Grélard'
'Michel Laguerre'
'Didier Dubreuil'
'Ivan Huc'
_publ_section_title
;
 Long-Range Effects on the Capture and Release of a Chiral Guest by a
 Helical Molecular Capsule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11282
_journal_page_last               11288
_journal_paper_doi               10.1021/ja304322c
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C276 H264 Cl6 N50 O42'
_chemical_formula_weight         5166.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-04-30 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 121.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.603(9)
_cell_length_b                   20.476(4)
_cell_length_c                   38.070(8)
_cell_measurement_temperature    213(2)
_cell_volume                     30235(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'four circles'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            80333
_diffrn_reflns_theta_full        52.63
_diffrn_reflns_theta_max         52.63
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6453
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             10832
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.408
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1679
_refine_ls_number_reflns         16519
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.408
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.1183
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.068
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3490
_refine_ls_wR_factor_ref         0.3827
_reflns_number_gt                10158
_reflns_number_total             16519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja304322c_si_008.cif
_cod_data_source_block           q7
_cod_original_cell_volume        30235(10)
_cod_database_code               4118224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl2 Cl 0.78797(7) 0.06366(12) 0.11181(11) 0.1714(12) Uani 1 1 d .
N8 N 0.90596(12) 0.7642(3) 0.36653(16) 0.0782(13) Uani 1 1 d .
Cl3 Cl 0.85814(7) 0.08443(12) 0.13454(12) 0.1865(14) Uani 1 1 d .
N7 N 0.87711(13) 0.6467(3) 0.34646(17) 0.0792(14) Uani 1 1 d .
H7 H 0.8684 0.6829 0.3336 0.095 Uiso 1 1 calc R
C005 C 0.92213(15) 0.7167(3) 0.3945(2) 0.0731(16) Uani 1 1 d .
O108 O 0.86615(10) 0.5368(2) 0.33861(14) 0.0896(12) Uani 1 1 d .
Cl1 Cl 0.81782(9) -0.01358(15) 0.07455(11) 0.1875(12) Uani 1 1 d .
N6 N 0.81490(12) 0.6734(3) 0.28474(16) 0.0814(14) Uani 1 1 d .
C009 C 0.82422(14) 0.6121(3) 0.2900(2) 0.0766(16) Uani 1 1 d .
N888 N 0.95071(11) 0.4813(2) 0.23830(15) 0.0719(12) Uani 1 1 d .
N17 N 0.90147(12) 0.5186(2) 0.18023(16) 0.0751(13) Uani 1 1 d .
N615 N 0.99972(12) 0.4554(2) 0.29836(16) 0.0751(13) Uani 1 1 d .
H615 H 1.0025 0.4971 0.3004 0.090 Uiso 1 1 calc R
N18 N 1.04686(11) 0.5283(3) 0.35508(16) 0.0782(13) Uani 1 1 d .
C014 C 0.90941(15) 0.6521(3) 0.3837(2) 0.0710(15) Uani 1 1 d .
C015 C 0.85794(14) 0.5929(4) 0.3281(2) 0.0726(16) Uani 1 1 d .
O118 O 1.13411(11) 0.4576(3) 0.46108(15) 0.1053(14) Uani 1 1 d .
N2 N 0.82443(13) 0.6628(2) 0.39104(18) 0.0788(14) Uani 1 1 d .
C020 C 0.95143(17) 0.7290(3) 0.4337(2) 0.0810(17) Uani 1 1 d .
N550 N 0.86823(15) 0.6219(4) 0.14243(19) 0.0955(16) Uani 1 1 d .
H550 H 0.8873 0.6159 0.1655 0.115 Uiso 1 1 calc R
C022 C 0.8235(2) 0.5449(3) 0.3860(3) 0.094(2) Uani 1 1 d .
N4 N 0.83101(16) 0.8501(3) 0.3539(2) 0.0892(16) Uani 1 1 d .
O110 O 0.90728(12) 0.9355(3) 0.35362(17) 0.1108(16) Uani 1 1 d .
C026 C 0.90751(17) 0.4018(3) 0.1948(2) 0.094(2) Uani 1 1 d .
C027 C 0.77503(18) 0.6074(4) 0.3371(2) 0.091(2) Uani 1 1 d .
N12 N 0.9279(2) 0.6538(4) 0.3035(2) 0.107(2) Uani 1 1 d .
C029 C 0.91745(16) 0.8246(3) 0.3765(2) 0.0789(17) Uani 1 1 d .
C030 C 0.77527(19) 0.7557(5) 0.2442(3) 0.103(2) Uani 1 1 d .
C031 C 0.92741(16) 0.6006(3) 0.4091(2) 0.0805(18) Uani 1 1 d .
H031 H 0.9195 0.5580 0.4013 0.097 Uiso 1 1 calc R
N16 N 0.87891(15) 0.7255(3) 0.1646(2) 0.0926(16) Uani 1 1 d .
O116 O 0.86233(13) 0.3320(2) 0.15129(17) 0.1272(18) Uani 1 1 d .
C034 C 0.82742(19) 0.7520(5) 0.2019(3) 0.100(2) Uani 1 1 d .
C035 C 0.78559(17) 0.6897(4) 0.2480(3) 0.093(2) Uani 1 1 d .
C036 C 1.09965(16) 0.5461(4) 0.4206(2) 0.0849(18) Uani 1 1 d .
N5 N 0.79365(15) 0.7958(3) 0.2773(2) 0.0911(16) Uani 1 1 d .
H5 H 0.8095 0.7770 0.2994 0.109 Uiso 1 1 calc R
C039 C 0.91999(16) 0.4672(3) 0.2036(2) 0.0748(16) Uani 1 1 d .
O107 O 0.75847(12) 0.5370(3) 0.19098(18) 0.1241(18) Uani 1 1 d .
O117 O 1.02683(12) 0.3624(2) 0.33244(15) 0.1075(15) Uani 1 1 d .
C043 C 0.9243(3) 0.5341(6) 0.3024(4) 0.123(3) Uani 1 1 d .
C044 C 0.80533(17) 0.5610(4) 0.2610(2) 0.0886(19) Uani 1 1 d .
H044 H 0.8120 0.5176 0.2675 0.106 Uiso 1 1 calc R
C045 C 0.80768(17) 0.6058(3) 0.3722(2) 0.0817(17) Uani 1 1 d .
N617 N 1.07920(17) 0.7425(3) 0.3928(2) 0.123(2) Uani 1 1 d .
C047 C 0.9111(3) 0.5965(6) 0.2858(3) 0.110(2) Uani 1 1 d .
C048 C 0.9010(2) 0.8775(4) 0.3447(3) 0.092(2) Uani 1 1 d .
N9 N 0.88006(14) 0.8543(3) 0.3054(2) 0.0863(15) Uani 1 1 d .
H9 H 0.8795 0.8125 0.3029 0.104 Uiso 1 1 calc R
C050 C 0.7907(2) 0.8598(4) 0.2803(3) 0.102(2) Uani 1 1 d .
C051 C 0.96939(15) 0.4342(3) 0.2633(2) 0.0704(15) Uani 1 1 d .
C053 C 0.76685(16) 0.6433(5) 0.2166(2) 0.098(2) Uani 1 1 d .
O104 O 0.87011(15) 0.4808(3) 0.4352(2) 0.1297(19) Uani 1 1 d .
C056 C 0.8592(2) 0.8892(4) 0.2687(3) 0.100(2) Uani 1 1 d .
C057 C 1.07045(17) 0.5708(4) 0.3838(2) 0.0836(18) Uani 1 1 d .
C058 C 0.8705(2) 0.8366(4) 0.4261(3) 0.099(2) Uani 1 1 d .
C059 C 1.05291(14) 0.4655(3) 0.36188(19) 0.0724(15) Uani 1 1 d .
C060 C 0.85478(17) 0.6561(3) 0.4240(2) 0.0884(19) Uani 1 1 d .
N15 N 0.89469(17) 0.8232(4) 0.1954(3) 0.1062(19) Uani 1 1 d .
H15 H 0.9092 0.8000 0.2162 0.127 Uiso 1 1 calc R
C062 C 1.02545(15) 0.4208(4) 0.3297(2) 0.0815(17) Uani 1 1 d .
N3 N 0.86116(14) 0.7708(3) 0.41878(19) 0.0894(15) Uani 1 1 d .
H3 H 0.8450 0.7616 0.3939 0.107 Uiso 1 1 calc R
C064 C 1.10527(16) 0.4781(4) 0.4260(2) 0.0898(19) Uani 1 1 d .
C065 C 0.85929(19) 0.6864(5) 0.1322(3) 0.099(2) Uani 1 1 d .
O109 O 0.98738(15) 0.8077(3) 0.48384(18) 0.1245(16) Uani 1 1 d .
C067 C 1.0874(2) 0.6769(4) 0.4057(3) 0.107(2) Uani 1 1 d .
N13 N 0.9643(2) 0.7618(6) 0.3338(3) 0.131(3) Uani 1 1 d .
H13 H 0.9470 0.7570 0.3089 0.157 Uiso 1 1 calc R
C069 C 0.8780(3) 0.5990(5) 0.2502(3) 0.108(2) Uani 1 1 d .
C070 C 0.87125(18) 0.5979(4) 0.4425(3) 0.100(2) Uani 1 1 d .
H070 H 0.8922 0.5983 0.4676 0.120 Uiso 1 1 calc R
O112 O 0.81503(16) 0.6443(3) 0.1749(2) 0.130(2) Uani 1 1 d .
C072 C 0.87345(19) 0.7209(4) 0.4442(3) 0.095(2) Uani 1 1 d .
O115 O 0.82475(13) 0.5622(3) 0.08869(16) 0.1165(16) Uani 1 1 d .
C074 C 0.95756(18) 0.6128(4) 0.4468(2) 0.0896(19) Uani 1 1 d .
H074 H 0.9701 0.5780 0.4638 0.107 Uiso 1 1 calc R
C075 C 0.8567(2) 0.5403(4) 0.4237(3) 0.100(2) Uani 1 1 d .
C076 C 0.94508(19) 0.8432(4) 0.4160(2) 0.0933(19) Uani 1 1 d .
H076 H 0.9517 0.8867 0.4222 0.112 Uiso 1 1 calc R
N11 N 0.86388(16) 0.6624(3) 0.2369(2) 0.1050(18) Uani 1 1 d .
H11 H 0.8762 0.6940 0.2528 0.126 Uiso 1 1 calc R
N10 N 0.84550(15) 0.7865(4) 0.2356(2) 0.0943(16) Uani 1 1 d .
C079 C 0.96888(19) 0.6742(5) 0.4591(2) 0.103(2) Uani 1 1 d .
H079 H 0.9886 0.6809 0.4850 0.123 Uiso 1 1 calc R
C080 C 0.9768(3) 0.7075(8) 0.3562(4) 0.127(4) Uani 1 1 d .
C081 C 0.87392(18) 0.3929(4) 0.1586(2) 0.099(2) Uani 1 1 d .
C082 C 0.83980(19) 0.8512(5) 0.2333(3) 0.098(2) Uani 1 1 d .
C083 C 0.7774(2) 0.5776(4) 0.2237(3) 0.102(2) Uani 1 1 d .
C084 C 0.8341(2) 0.6798(5) 0.2031(3) 0.108(2) Uani 1 1 d .
C085 C 0.8533(2) 0.8779(3) 0.3910(4) 0.094(2) Uani 1 1 d .
O111 O 0.77365(16) 0.8782(4) 0.1263(2) 0.149(2) Uani 1 1 d .
C087 C 0.8149(2) 0.8900(4) 0.3220(4) 0.103(2) Uani 1 1 d .
N616 N 1.06480(13) 0.6345(3) 0.37742(19) 0.0916(16) Uani 1 1 d .
C089 C 0.87124(18) 0.5071(4) 0.1474(2) 0.0914(19) Uani 1 1 d .
O103 O 0.89812(15) 0.7196(3) 0.47957(19) 0.1287(18) Uani 1 1 d .
C091 C 0.85248(19) 0.5680(5) 0.1228(3) 0.093(2) Uani 1 1 d .
N1 N 0.75670(15) 0.6675(4) 0.3246(3) 0.114(2) Uani 1 1 d .
C093 C 1.08088(16) 0.4353(3) 0.3960(2) 0.0903(19) Uani 1 1 d .
H093 H 1.0832 0.3902 0.3986 0.108 Uiso 1 1 calc R
C094 C 0.8161(2) 0.8850(6) 0.1970(3) 0.117(3) Uani 1 1 d .
O106 O 0.76963(14) 0.8956(3) 0.2517(2) 0.136(2) Uani 1 1 d .
C096 C 0.96154(19) 0.7959(4) 0.4446(2) 0.097(2) Uani 1 1 d .
O114 O 0.87879(16) 0.9295(3) 0.1767(2) 0.142(2) Uani 1 1 d .
C098 C 0.8595(3) 0.9449(5) 0.3944(5) 0.123(3) Uani 1 1 d .
C099 C 0.8572(2) 0.9564(4) 0.2678(3) 0.124(3) Uani 1 1 d .
H099 H 0.8713 0.9806 0.2916 0.149 Uiso 1 1 calc R
N14 N 0.9360(2) 0.8611(4) 0.2747(4) 0.123(2) Uani 1 1 d .
C101 C 1.14197(16) 0.3889(4) 0.4669(2) 0.109(2) Uani 1 1 d .
H10A H 1.1409 0.3705 0.4429 0.131 Uiso 1 1 calc R
H10B H 1.1256 0.3660 0.4714 0.131 Uiso 1 1 calc R
C102 C 0.8607(2) 0.5416(6) 0.2304(3) 0.115(3) Uani 1 1 d .
H102 H 0.8394 0.5440 0.2059 0.138 Uiso 1 1 calc R
C103 C 0.8337(2) 0.7086(5) 0.0940(3) 0.117(3) Uani 1 1 d .
H103 H 0.8193 0.6806 0.0725 0.140 Uiso 1 1 calc R
C104 C 0.9604(3) 0.8753(8) 0.3165(6) 0.144(5) Uani 1 1 d .
O105 O 0.85000(17) 1.0494(3) 0.3639(3) 0.181(3) Uani 1 1 d .
C106 C 1.1161(2) 0.6549(5) 0.4421(3) 0.111(2) Uani 1 1 d .
H106 H 1.1311 0.6853 0.4614 0.133 Uiso 1 1 calc R
C107 C 1.17824(18) 0.3828(5) 0.5047(3) 0.133(3) Uani 1 1 d D
H107 H 1.1792 0.4057 0.5279 0.160 Uiso 1 1 calc R
C108 C 0.8506(3) 0.8181(5) 0.1213(4) 0.127(3) Uani 1 1 d .
H108 H 0.8488 0.8632 0.1180 0.153 Uiso 1 1 calc R
C109 C 1.12285(19) 0.5913(5) 0.4504(3) 0.104(2) Uani 1 1 d .
H109 H 1.1422 0.5772 0.4749 0.125 Uiso 1 1 calc R
C110 C 0.7584(2) 0.5497(5) 0.3145(3) 0.120(3) Uani 1 1 d .
H110 H 0.7366 0.5516 0.2907 0.144 Uiso 1 1 calc R
C111 C 0.8009(2) 0.7781(5) 0.1637(3) 0.126(3) Uani 1 1 d .
H111 H 0.7873 0.7515 0.1410 0.151 Uiso 1 1 calc R
C112 C 0.9729(3) 0.5847(7) 0.3572(3) 0.128(4) Uani 1 1 d .
H112 H 0.9941 0.5829 0.3819 0.153 Uiso 1 1 calc R
C113 C 0.85552(17) 0.4455(4) 0.1341(2) 0.101(2) Uani 1 1 d .
H113 H 0.8340 0.4405 0.1101 0.121 Uiso 1 1 calc R
C115 C 0.8310(3) 0.7780(6) 0.0900(4) 0.135(3) Uani 1 1 d .
H115 H 0.8150 0.7959 0.0645 0.163 Uiso 1 1 calc R
C116 C 0.7964(2) 0.8443(7) 0.1618(4) 0.138(4) Uani 1 1 d .
C117 C 0.8414(3) 0.9857(4) 0.3583(5) 0.128(4) Uani 1 1 d .
N618 N 1.0604(3) 0.8586(4) 0.3544(4) 0.129(3) Uani 1 1 d .
C119 C 0.9963(2) 0.8752(4) 0.4983(3) 0.129(3) Uani 1 1 d .
H11A H 1.0089 0.8948 0.4869 0.155 Uiso 1 1 calc R
H11B H 0.9754 0.9003 0.4886 0.155 Uiso 1 1 calc R
C120 C 1.0113(2) 0.8505(4) 0.2704(3) 0.121(4) Uani 1 1 d D
H120 H 1.0187 0.8121 0.2857 0.145 Uiso 1 1 calc R
O700 O 1.00350(18) 0.7127(4) 0.3921(2) 0.160(3) Uani 1 1 d .
C123 C 0.8952(2) 0.8614(5) 0.4651(3) 0.121(3) Uani 1 1 d .
H123 H 0.9068 0.8348 0.4883 0.145 Uiso 1 1 calc R
C124 C 0.7688(2) 0.4693(4) 0.1972(3) 0.122(3) Uani 1 1 d .
H12A H 0.7615 0.4481 0.2142 0.146 Uiso 1 1 calc R
H12B H 0.7936 0.4660 0.2111 0.146 Uiso 1 1 calc R
C125 C 0.8066(3) 0.4866(4) 0.3628(4) 0.126(3) Uani 1 1 d .
H125 H 0.8175 0.4463 0.3717 0.152 Uiso 1 1 calc R
C126 C 0.8745(4) 0.4828(6) 0.2462(5) 0.143(4) Uani 1 1 d .
H126 H 0.8626 0.4456 0.2318 0.172 Uiso 1 1 calc R
C127 C 1.0851(4) 0.8578(5) 0.3953(6) 0.143(4) Uani 1 1 d .
C128 C 0.8739(2) 0.7895(5) 0.1595(3) 0.111(3) Uani 1 1 d .
C129 C 0.8138(3) 0.9557(6) 0.1973(4) 0.141(4) Uani 1 1 d .
H129 H 0.7981 0.9780 0.1734 0.169 Uiso 1 1 calc R
C130 C 0.8338(3) 0.9877(6) 0.2312(4) 0.135(3) Uani 1 1 d .
H130 H 0.8325 1.0330 0.2309 0.162 Uiso 1 1 calc R
C131 C 1.0020(3) 0.8480(9) 0.3860(4) 0.160(5) Uani 1 1 d .
H131 H 1.0153 0.8183 0.4070 0.192 Uiso 1 1 calc R
C132 C 0.8184(2) 0.9569(4) 0.3228(4) 0.115(3) Uani 1 1 d .
H132 H 0.8050 0.9815 0.2990 0.138 Uiso 1 1 calc R
C133 C 0.7756(3) 0.4904(5) 0.3287(4) 0.127(3) Uani 1 1 d .
H133 H 0.7651 0.4525 0.3140 0.153 Uiso 1 1 calc R
C134 C 0.9038(4) 0.4758(7) 0.2810(5) 0.149(4) Uani 1 1 d .
H134 H 0.9117 0.4344 0.2921 0.179 Uiso 1 1 calc R
C135 C 0.9549(4) 0.5315(7) 0.3385(5) 0.139(4) Uani 1 1 d .
C136 C 0.7518(2) 0.4367(5) 0.1551(3) 0.142(3) Uani 1 1 d .
H136 H 0.7270 0.4454 0.1404 0.170 Uiso 1 1 calc R
C137 C 1.0974(4) 0.7983(5) 0.4175(5) 0.141(4) Uani 1 1 d .
O101 O 0.7426(2) 0.6884(5) 0.2906(3) 0.194(4) Uani 1 1 d .
C139 C 0.9013(3) 0.9312(7) 0.4668(4) 0.146(4) Uani 1 1 d .
H139 H 0.9174 0.9505 0.4918 0.176 Uiso 1 1 calc R
O113 O 0.9685(2) 0.4739(4) 0.3568(3) 0.161(3) Uani 1 1 d .
C142 C 0.9214(3) 0.9072(6) 0.2475(5) 0.129(3) Uani 1 1 d .
C143 C 0.9752(3) 0.8201(11) 0.3452(5) 0.158(6) Uani 1 1 d .
C144 C 0.7471(2) 0.7776(5) 0.2067(3) 0.121(3) Uani 1 1 d .
H144 H 0.7401 0.8210 0.2034 0.145 Uiso 1 1 calc R
O119 O 1.1211(3) 0.7916(4) 0.4531(3) 0.161(3) Uani 1 1 d .
C146 C 0.8255(2) 0.0270(5) 0.1207(4) 0.152(4) Uani 1 1 d .
H146 H 0.8332 -0.0051 0.1429 0.183 Uiso 1 1 calc R
C500 C 0.9040(3) 0.4783(5) 0.4759(4) 0.177(5) Uani 1 1 d .
H50A H 0.9012 0.4923 0.4984 0.212 Uiso 1 1 calc R
H50B H 0.9210 0.5057 0.4753 0.212 Uiso 1 1 calc R
C149 C 0.7383(2) 0.6675(6) 0.1777(3) 0.134(3) Uani 1 1 d .
H149 H 0.7258 0.6396 0.1553 0.161 Uiso 1 1 calc R
C150 C 1.0230(3) 0.9123(4) 0.2886(6) 0.143(4) Uani 1 1 d D
C154 C 0.7666(3) 0.4679(7) 0.1302(3) 0.191(5) Uani 1 1 d .
H15A H 0.7562 0.4476 0.1036 0.286 Uiso 1 1 calc R
H15B H 0.7911 0.4615 0.1449 0.286 Uiso 1 1 calc R
H15C H 0.7616 0.5138 0.1269 0.286 Uiso 1 1 calc R
C155 C 0.9289(4) 0.9773(5) 0.2561(6) 0.175(6) Uani 1 1 d .
H155 H 0.9178 1.0093 0.2360 0.211 Uiso 1 1 calc R
C157 C 1.0498(4) 0.9139(5) 0.3331(6) 0.152(5) Uani 1 1 d .
C158 C 0.7575(3) 0.3617(5) 0.1604(4) 0.173(5) Uani 1 1 d .
H15D H 0.7474 0.3449 0.1753 0.259 Uiso 1 1 calc R
H15E H 0.7817 0.3524 0.1755 0.259 Uiso 1 1 calc R
H15F H 0.7467 0.3413 0.1337 0.259 Uiso 1 1 calc R
C160 C 0.7298(2) 0.7340(8) 0.1747(4) 0.156(4) Uani 1 1 d .
H160 H 0.7116 0.7495 0.1497 0.187 Uiso 1 1 calc R
O102 O 0.75581(17) 0.7001(4) 0.3518(3) 0.176(3) Uani 1 1 d .
C163 C 1.1854(2) 0.3106(5) 0.5153(3) 0.168(4) Uani 1 1 d D
H16A H 1.2084 0.3053 0.5386 0.252 Uiso 1 1 calc R
H16B H 1.1831 0.2874 0.4920 0.252 Uiso 1 1 calc R
H16C H 1.1693 0.2936 0.5219 0.252 Uiso 1 1 calc R
C164 C 0.8830(4) 0.9696(6) 0.4311(6) 0.158(5) Uani 1 1 d .
H164 H 0.8875 1.0142 0.4331 0.189 Uiso 1 1 calc R
C613 C 0.8243(3) 0.2345(5) 0.1625(3) 0.146(3) Uani 1 1 d .
H61A H 0.8185 0.1891 0.1610 0.220 Uiso 1 1 calc R
H61B H 0.8098 0.2599 0.1686 0.220 Uiso 1 1 calc R
H61C H 0.8480 0.2408 0.1838 0.220 Uiso 1 1 calc R
C166 C 1.0644(3) 0.9747(5) 0.3527(6) 0.160(5) Uani 1 1 d .
H166 H 1.0576 1.0136 0.3379 0.192 Uiso 1 1 calc R
C167 C 0.9952(6) 0.9604(13) 0.3666(9) 0.214(10) Uani 1 1 d .
H167 H 1.0022 1.0037 0.3726 0.257 Uiso 1 1 calc R
C512 C 0.8917(3) 1.1335(5) 0.3506(4) 0.199(6) Uani 1 1 d .
H51A H 0.9021 1.1743 0.3507 0.299 Uiso 1 1 calc R
H51B H 0.8969 1.1012 0.3364 0.299 Uiso 1 1 calc R
H51C H 0.9006 1.1195 0.3785 0.299 Uiso 1 1 calc R
C614 C 0.7823(2) 0.2431(4) 0.0853(3) 0.160(4) Uani 1 1 d .
H61D H 0.7764 0.1985 0.0864 0.240 Uiso 1 1 calc R
H61E H 0.7809 0.2509 0.0596 0.240 Uiso 1 1 calc R
H61F H 0.7666 0.2715 0.0874 0.240 Uiso 1 1 calc R
C171 C 0.9695(5) 0.9424(12) 0.3267(7) 0.183(7) Uani 1 1 d .
C172 C 1.0095(6) 0.9158(15) 0.3960(8) 0.231(11) Uani 1 1 d .
H172 H 1.0245 0.9284 0.4233 0.278 Uiso 1 1 calc R
C173 C 0.8369(3) 1.0913(5) 0.3274(5) 0.221(8) Uani 1 1 d .
H17A H 0.8345 1.0644 0.3050 0.265 Uiso 1 1 calc R
H17B H 0.8139 1.1052 0.3196 0.265 Uiso 1 1 calc R
C174 C 0.92794(19) 0.3532(3) 0.2216(3) 0.111(2) Uani 1 1 d .
H174 H 0.9207 0.3099 0.2163 0.134 Uiso 1 1 calc R
C175 C 0.9971(3) 0.4703(7) 0.3979(4) 0.185(5) Uani 1 1 d .
H17C H 0.9920 0.4915 0.4168 0.222 Uiso 1 1 calc R
H17D H 1.0172 0.4910 0.4001 0.222 Uiso 1 1 calc R
C178 C 1.0039(4) 0.3926(8) 0.4079(5) 0.244(8) Uani 1 1 d .
H178 H 1.0061 0.3664 0.3879 0.293 Uiso 1 1 calc R
C179 C 1.2036(2) 0.4154(6) 0.4951(3) 0.174(5) Uani 1 1 d .
H17E H 1.1983 0.4611 0.4898 0.261 Uiso 1 1 calc R
H17F H 1.2017 0.3953 0.4712 0.261 Uiso 1 1 calc R
H17G H 1.2267 0.4103 0.5182 0.261 Uiso 1 1 calc R
C986 C 0.7151(3) 0.8562(7) 0.0155(4) 0.191(5) Uani 1 1 d .
H98A H 0.7316 0.8336 0.0116 0.286 Uiso 1 1 calc R
H98B H 0.7024 0.8864 -0.0068 0.286 Uiso 1 1 calc R
H98C H 0.6995 0.8253 0.0160 0.286 Uiso 1 1 calc R
C182 C 1.1018(3) 0.9170(5) 0.4177(5) 0.172(5) Uani 1 1 d .
H182 H 1.1196 0.9169 0.4453 0.207 Uiso 1 1 calc R
C515 C 1.0292(2) 0.9485(4) 0.5551(3) 0.140(3) Uani 1 1 d D
H51D H 1.0435 0.9513 0.5846 0.210 Uiso 1 1 calc R
H51E H 1.0095 0.9765 0.5456 0.210 Uiso 1 1 calc R
H51F H 1.0421 0.9618 0.5430 0.210 Uiso 1 1 calc R
C184 C 0.8954(3) 0.8878(5) 0.2025(4) 0.126(3) Uani 1 1 d .
C185 C 0.7532(3) 0.8417(6) 0.0902(3) 0.173(5) Uani 1 1 d D
H18A H 0.7374 0.8142 0.0933 0.208 Uiso 1 1 calc R
H18B H 0.7676 0.8140 0.0847 0.208 Uiso 1 1 calc R
O604 O 0.9599(4) 1.0574(7) 0.3020(6) 0.316(9) Uani 1 1 d .
C608 C 0.95796(18) 0.3687(3) 0.2550(2) 0.102(2) Uani 1 1 d .
H608 H 0.9717 0.3360 0.2733 0.123 Uiso 1 1 calc R
C601 C 0.9570(3) 0.6482(6) 0.3359(4) 0.120(3) Uani 1 1 d .
C610 C 0.8274(2) 0.3212(4) 0.1183(3) 0.133(3) Uani 1 1 d .
H61G H 0.8120 0.3508 0.1208 0.159 Uiso 1 1 calc R
H61H H 0.8252 0.3288 0.0919 0.159 Uiso 1 1 calc R
C611 C 0.8189(2) 0.2564(6) 0.1209(4) 0.154(4) Uani 1 1 d .
H611 H 0.8340 0.2290 0.1160 0.184 Uiso 1 1 calc R
C620 C 1.0892(4) 0.9739(6) 0.3946(6) 0.168(5) Uani 1 1 d .
H620 H 1.0978 1.0137 0.4080 0.201 Uiso 1 1 calc R
C503 C 0.9496(3) 0.4048(7) 0.5268(4) 0.214(7) Uani 1 1 d .
H50C H 0.9583 0.3609 0.5336 0.322 Uiso 1 1 calc R
H50D H 0.9445 0.4202 0.5468 0.322 Uiso 1 1 calc R
H50E H 0.9667 0.4325 0.5271 0.322 Uiso 1 1 calc R
C513 C 1.0169(3) 0.8772(4) 0.5426(3) 0.135(3) Uani 1 1 d D
H513 H 1.0375 0.8509 0.5509 0.162 Uiso 1 1 calc R
C514 C 1.0005(3) 0.8494(5) 0.5628(3) 0.165(4) Uani 1 1 d .
H51G H 1.0157 0.8527 0.5921 0.247 Uiso 1 1 calc R
H51H H 0.9953 0.8042 0.5551 0.247 Uiso 1 1 calc R
H51I H 0.9795 0.8726 0.5544 0.247 Uiso 1 1 calc R
C603 C 0.9533(5) 0.9910(12) 0.2961(8) 0.205(9) Uani 1 1 d .
C501 C 0.9145(4) 0.4061(6) 0.4808(4) 0.201(6) Uani 1 1 d .
H501 H 0.8967 0.3739 0.4754 0.241 Uiso 1 1 calc R
C510 C 0.8536(3) 1.1418(8) 0.3292(4) 0.188(5) Uani 1 1 d .
H510 H 0.8510 1.1702 0.3482 0.225 Uiso 1 1 calc R
C605 C 0.9406(9) 1.1834(10) 0.2721(9) 0.79(3) Uani 1 1 d DU
H605 H 0.9494 1.2036 0.2561 0.945 Uiso 1 1 calc R
C502 C 0.9309(4) 0.4016(7) 0.4532(4) 0.213(6) Uani 1 1 d .
H50F H 0.9130 0.4042 0.4245 0.319 Uiso 1 1 calc R
H50G H 0.9429 0.3609 0.4583 0.319 Uiso 1 1 calc R
H50H H 0.9468 0.4371 0.4599 0.319 Uiso 1 1 calc R
C511 C 0.8393(4) 1.1816(7) 0.2916(5) 0.270(9) Uani 1 1 d .
H51J H 0.8519 1.2218 0.2978 0.405 Uiso 1 1 calc R
H51K H 0.8155 1.1908 0.2814 0.405 Uiso 1 1 calc R
H51L H 0.8411 1.1581 0.2710 0.405 Uiso 1 1 calc R
C702 C 1.0357(4) 0.3922(7) 0.4531(5) 0.221(7) Uani 1 1 d .
H70A H 1.0565 0.3950 0.4526 0.331 Uiso 1 1 calc R
H70B H 1.0358 0.3524 0.4666 0.331 Uiso 1 1 calc R
H70C H 1.0344 0.4288 0.4680 0.331 Uiso 1 1 calc R
C985 C 0.7098(2) 0.9328(5) 0.0632(3) 0.157(4) Uani 1 1 d .
H98D H 0.7237 0.9563 0.0885 0.236 Uiso 1 1 calc R
H98E H 0.6940 0.9049 0.0657 0.236 Uiso 1 1 calc R
H98F H 0.6970 0.9632 0.0410 0.236 Uiso 1 1 calc R
C984 C 0.7328(3) 0.8914(7) 0.0541(4) 0.178(5) Uani 1 1 d D
H984 H 0.7496 0.9206 0.0535 0.213 Uiso 1 1 calc R
N546 N 1.0117(2) 0.9670(3) 0.2696(3) 0.157(5) Uani 1 1 d .
C477 C 0.9730(5) 0.3768(16) 0.4119(9) 0.46(3) Uani 1 1 d .
H47A H 0.9525 0.3756 0.3849 0.687 Uiso 1 1 calc R
H47B H 0.9707 0.4098 0.4282 0.687 Uiso 1 1 calc R
H47C H 0.9765 0.3351 0.4250 0.687 Uiso 1 1 calc R
C680 C 0.9681(8) 1.1914(14) 0.3166(6) 0.412(18) Uani 1 1 d D
H68A H 0.9657 1.2333 0.3262 0.618 Uiso 1 1 calc R
H68B H 0.9904 1.1885 0.3196 0.618 Uiso 1 1 calc R
H68C H 0.9659 1.1576 0.3325 0.618 Uiso 1 1 calc R
C784 C 0.9439(9) 1.1125(9) 0.2694(9) 0.43(2) Uani 1 1 d D
H78A H 0.9553 1.1081 0.2540 0.516 Uiso 1 1 calc R
H78B H 0.9204 1.0980 0.2507 0.516 Uiso 1 1 calc R
C782 C 0.9094(8) 1.2249(13) 0.2641(14) 0.79(3) Uani 1 1 d DU
H78C H 0.9174 1.2623 0.2820 1.181 Uiso 1 1 calc R
H78D H 0.8947 1.1991 0.2696 1.181 Uiso 1 1 calc R
H78E H 0.8968 1.2391 0.2359 1.181 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C029 N8 C005 118.8(6) . .
C015 N7 C014 129.3(5) . .
N8 C005 C020 122.1(6) . .
N8 C005 C014 118.4(6) . .
C020 C005 C014 119.5(6) . .
C009 N6 C035 116.9(6) . .
N6 C009 C044 124.6(6) . .
N6 C009 C015 118.8(6) . .
C044 C009 C015 116.5(6) . .
C051 N888 C039 119.7(5) . .
C089 N17 C039 118.1(6) . .
C062 N615 C051 130.2(5) . .
C059 N18 C057 118.0(6) . .
C031 C014 N7 124.6(6) . .
C031 C014 C005 120.7(6) . .
N7 C014 C005 114.7(5) . .
O108 C015 N7 126.9(6) . .
O108 C015 C009 123.1(6) . .
N7 C015 C009 109.9(6) . .
C064 O118 C101 119.2(6) . .
C060 N2 C045 115.7(5) . .
C005 C020 C079 117.4(7) . .
C005 C020 C096 117.4(6) . .
C079 C020 C096 125.2(7) . .
C091 N550 C065 130.8(7) . .
C045 C022 C075 119.8(7) . .
C045 C022 C125 120.3(8) . .
C075 C022 C125 119.9(8) . .
C087 N4 C085 116.5(7) . .
C174 C026 C039 118.2(6) . .
C174 C026 C081 125.7(6) . .
C039 C026 C081 116.1(7) . .
C045 C027 C110 121.8(7) . .
C045 C027 N1 119.2(7) . .
C110 C027 N1 118.9(8) . .
C601 N12 C047 115.7(9) . .
N8 C029 C076 123.7(6) . .
N8 C029 C048 119.4(7) . .
C076 C029 C048 116.9(7) . .
N5 C030 C144 122.6(8) . .
N5 C030 C035 118.2(7) . .
C144 C030 C035 119.2(9) . .
C014 C031 C074 119.2(6) . .
C128 N16 C065 118.2(8) . .
C081 O116 C610 117.8(6) . .
N10 C034 C111 124.0(9) . .
N10 C034 C084 119.2(7) . .
C111 C034 C084 116.8(9) . .
N6 C035 C053 122.1(6) . .
N6 C035 C030 115.4(8) . .
C053 C035 C030 122.5(8) . .
C109 C036 C064 121.8(7) . .
C109 C036 C057 118.3(7) . .
C064 C036 C057 119.9(6) . .
C050 N5 C030 129.4(7) . .
N17 C039 N888 116.3(5) . .
N17 C039 C026 122.9(6) . .
N888 C039 C026 120.7(6) . .
C083 O107 C124 116.2(7) . .
C135 C043 C047 117.5(13) . .
C135 C043 C134 123.2(12) . .
C047 C043 C134 119.3(11) . .
C083 C044 C009 118.4(7) . .
N2 C045 C027 120.5(6) . .
N2 C045 C022 121.8(6) . .
C027 C045 C022 117.7(7) . .
C067 N617 C137 125.0(10) . .
N12 C047 C069 118.9(9) . .
N12 C047 C043 123.9(10) . .
C069 C047 C043 117.1(11) . .
O110 C048 N9 124.6(7) . .
O110 C048 C029 122.0(9) . .
N9 C048 C029 113.4(7) . .
C048 N9 C056 129.0(7) . .
O106 C050 N5 124.9(10) . .
O106 C050 C087 118.8(8) . .
N5 C050 C087 116.4(7) . .
N888 C051 N615 114.0(5) . .
N888 C051 C608 121.0(6) . .
N615 C051 C608 124.9(6) . .
C035 C053 C083 119.2(7) . .
C035 C053 C149 117.0(8) . .
C083 C053 C149 123.7(9) . .
C075 O104 C500 114.5(7) . .
C099 C056 C082 122.2(9) . .
C099 C056 N9 122.3(10) . .
C082 C056 N9 115.5(7) . .
N616 C057 N18 118.9(7) . .
N616 C057 C036 121.4(7) . .
N18 C057 C036 119.7(6) . .
N3 C058 C123 123.4(9) . .
N3 C058 C085 115.3(8) . .
C123 C058 C085 121.3(8) . .
N18 C059 C093 127.7(6) . .
N18 C059 C062 115.7(6) . .
C093 C059 C062 116.5(6) . .
N2 C060 C070 126.8(7) . .
N2 C060 C072 114.8(6) . .
C070 C060 C072 118.4(7) . .
C184 N15 C128 128.8(9) . .
O117 C062 N615 125.5(6) . .
O117 C062 C059 123.3(6) . .
N615 C062 C059 111.2(6) . .
C072 N3 C058 129.5(7) . .
O118 C064 C093 123.4(7) . .
O118 C064 C036 117.2(7) . .
C093 C064 C036 119.4(6) . .
N16 C065 N550 110.9(7) . .
N16 C065 C103 124.0(8) . .
N550 C065 C103 125.2(9) . .
C096 O109 C119 119.5(7) . .
N616 C067 C106 120.8(8) . .
N616 C067 N617 112.6(9) . .
C106 C067 N617 126.5(8) . .
C143 N13 C080 126.9(13) . .
C102 C069 C047 120.4(9) . .
C102 C069 N11 123.9(9) . .
C047 C069 N11 115.7(10) . .
C075 C070 C060 119.7(7) . .
O103 C072 N3 128.3(7) . .
O103 C072 C060 118.6(7) . .
N3 C072 C060 113.0(7) . .
C079 C074 C031 121.2(6) . .
O104 C075 C070 127.5(8) . .
O104 C075 C022 116.7(8) . .
C070 C075 C022 115.8(7) . .
C096 C076 C029 118.1(7) . .
C084 N11 C069 128.9(8) . .
C034 N10 C082 117.9(7) . .
C074 C079 C020 121.6(7) . .
O700 C080 N13 117.7(14) . .
O700 C080 C601 127.8(12) . .
N13 C080 C601 114.5(10) . .
O116 C081 C113 123.9(7) . .
O116 C081 C026 115.4(7) . .
C113 C081 C026 120.7(6) . .
N10 C082 C056 119.0(7) . .
N10 C082 C094 124.7(10) . .
C056 C082 C094 116.3(10) . .
C044 C083 O107 126.7(8) . .
C044 C083 C053 118.5(8) . .
O107 C083 C053 114.8(8) . .
O112 C084 N11 125.9(9) . .
O112 C084 C034 121.7(8) . .
N11 C084 C034 112.2(9) . .
N4 C085 C098 121.0(10) . .
N4 C085 C058 118.0(6) . .
C098 C085 C058 120.9(11) . .
C116 O111 C185 117.4(9) . .
N4 C087 C132 126.3(10) . .
N4 C087 C050 117.3(7) . .
C132 C087 C050 116.3(9) . .
C057 N616 C067 119.7(7) . .
N17 C089 C113 126.0(7) . .
N17 C089 C091 114.2(7) . .
C113 C089 C091 119.8(7) . .
O115 C091 N550 128.3(7) . .
O115 C091 C089 119.6(8) . .
N550 C091 C089 112.1(7) . .
O101 N1 O102 118.5(9) . .
O101 N1 C027 124.6(9) . .
O102 N1 C027 117.0(8) . .
C059 C093 C064 115.2(6) . .
C082 C094 C116 114.5(10) . .
C082 C094 C129 120.1(11) . .
C116 C094 C129 125.4(10) . .
C076 C096 O109 123.6(8) . .
C076 C096 C020 119.5(7) . .
O109 C096 C020 116.9(7) . .
C164 C098 C085 118.9(13) . .
C164 C098 C117 121.4(11) . .
C085 C098 C117 119.7(11) . .
C056 C099 C130 119.4(10) . .
C142 N14 C104 121.3(11) . .
O118 C101 C107 106.6(7) . .
C126 C102 C069 120.9(10) . .
C065 C103 C115 114.7(9) . .
N14 C104 C171 116.8(17) . .
N14 C104 C143 117.5(12) . .
C171 C104 C143 125.7(18) . .
C117 O105 C173 118.6(11) . .
C109 C106 C067 122.0(8) . .
C101 C107 C163 107.8(7) . .
C101 C107 C179 108.6(8) . .
C163 C107 C179 113.7(7) . .
C115 C108 C128 117.2(10) . .
C106 C109 C036 117.8(8) . .
C133 C110 C027 118.5(8) . .
C116 C111 C034 116.9(10) . .
C135 C112 C601 115.9(11) . .
C081 C113 C089 116.2(6) . .
C108 C115 C103 122.6(9) . .
C111 C116 O111 124.4(12) . .
C111 C116 C094 121.8(8) . .
O111 C116 C094 113.8(11) . .
C132 C117 O105 126.6(12) . .
C132 C117 C098 117.4(8) . .
O105 C117 C098 116.0(12) . .
C157 N618 C127 121.8(12) . .
C513 C119 O109 110.4(7) . .
C120 C120 C150 115.7(8) 2_755 .
C058 C123 C139 115.6(9) . .
O107 C124 C136 108.0(8) . .
C133 C125 C022 120.1(8) . .
C134 C126 C102 122.8(13) . .
N618 C127 C137 121.6(11) . .
N618 C127 C182 121.8(13) . .
C137 C127 C182 116.5(15) . .
N16 C128 N15 112.1(8) . .
N16 C128 C108 123.0(11) . .
N15 C128 C108 124.9(10) . .
C130 C129 C094 119.7(10) . .
C129 C130 C099 122.1(11) . .
C172 C131 C143 126.7(18) . .
C117 C132 C087 118.8(9) . .
C125 C133 C110 121.6(8) . .
C126 C134 C043 119.1(11) . .
C112 C135 C043 122.0(13) . .
C112 C135 O113 117.3(14) . .
C043 C135 O113 120.7(14) . .
C124 C136 C154 108.5(8) . .
C124 C136 C158 109.9(9) . .
C154 C136 C158 113.0(8) . .
O119 C137 C127 127.0(12) . .
O119 C137 N617 120.5(12) . .
C127 C137 N617 112.4(13) . .
C164 C139 C123 120.4(10) . .
C135 O113 C175 121.6(11) . .
N14 C142 C155 124.8(13) . .
N14 C142 C184 118.3(11) . .
C155 C142 C184 116.9(13) . .
N13 C143 C104 121.4(16) . .
N13 C143 C131 132.1(13) . .
C104 C143 C131 106.5(17) . .
C160 C144 C030 119.1(9) . .
Cl2 C146 Cl3 111.5(5) . .
Cl2 C146 Cl1 110.2(6) . .
Cl3 C146 Cl1 107.6(6) . .
O104 C500 C501 104.1(11) . .
C160 C149 C053 118.3(9) . .
N546 C150 C120 124.8(15) . .
N546 C150 C157 118.2(11) . .
C120 C150 C157 117.1(10) . .
C603 C155 C142 114.1(16) . .
N618 C157 C166 120.4(16) . .
N618 C157 C150 119.9(11) . .
C166 C157 C150 119.7(13) . .
C144 C160 C149 123.6(9) . .
C098 C164 C139 122.8(12) . .
C620 C166 C157 117.7(13) . .
C172 C167 C171 120(3) . .
C167 C171 C603 119(3) . .
C167 C171 C104 120.5(19) . .
C603 C171 C104 120(2) . .
C167 C172 C131 120(3) . .
C510 C173 O105 119.5(12) . .
C608 C174 C026 119.4(6) . .
O113 C175 C178 105.2(12) . .
C477 C178 C702 105.1(14) . .
C477 C178 C175 99.2(14) . .
C702 C178 C175 102.5(14) . .
C620 C182 C127 114.5(14) . .
O114 C184 N15 125.9(12) . .
O114 C184 C142 120.4(11) . .
N15 C184 C142 113.6(9) . .
O111 C185 C984 107.2(10) . .
C603 O604 C784 127.9(19) . .
C174 C608 C051 120.9(6) . .
N12 C601 C080 118.8(10) . .
N12 C601 C112 124.7(11) . .
C080 C601 C112 116.4(11) . .
C611 C610 O116 107.9(7) . .
C610 C611 C614 108.8(8) . .
C610 C611 C613 116.7(10) . .
C614 C611 C613 111.9(8) . .
C166 C620 C182 123.6(12) . .
C514 C513 C119 114.3(9) . .
C514 C513 C515 114.4(8) . .
C119 C513 C515 107.3(8) . .
C155 C603 O604 111(2) . .
C155 C603 C171 123(2) . .
O604 C603 C171 126(2) . .
C500 C501 C502 101.7(8) . .
C500 C501 C503 102.3(11) . .
C502 C501 C503 99.9(10) . .
C173 C510 C511 116.9(13) . .
C173 C510 C512 115.7(12) . .
C511 C510 C512 112.9(12) . .
C784 C605 C680 98(2) . .
C784 C605 C782 130(3) . .
C680 C605 C782 107.4(18) . .
C986 C984 C985 115.1(10) . .
C986 C984 C185 109.1(11) . .
C985 C984 C185 108.8(8) . .
C150 N546 N546 119.4(8) . 2_755
C605 C784 O604 133(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl2 C146 1.730(9) .
N8 C029 1.319(8) .
N8 C005 1.341(7) .
Cl3 C146 1.747(11) .
N7 C015 1.350(8) .
N7 C014 1.412(8) .
C005 C020 1.405(9) .
C005 C014 1.415(8) .
O108 C015 1.210(7) .
Cl1 C146 1.803(12) .
N6 C009 1.306(7) .
N6 C035 1.373(8) .
C009 C044 1.435(9) .
C009 C015 1.509(9) .
N888 C051 1.306(7) .
N888 C039 1.358(7) .
N17 C089 1.306(8) .
N17 C039 1.350(7) .
N615 C062 1.353(8) .
N615 C051 1.394(7) .
N18 C059 1.311(7) .
N18 C057 1.369(8) .
C014 C031 1.374(8) .
O118 C064 1.357(8) .
O118 C101 1.439(9) .
N2 C060 1.297(8) .
N2 C045 1.372(8) .
C020 C079 1.421(9) .
C020 C096 1.435(10) .
N550 C091 1.315(9) .
N550 C065 1.377(9) .
C022 C045 1.398(9) .
C022 C075 1.440(11) .
C022 C125 1.443(11) .
N4 C087 1.323(9) .
N4 C085 1.358(10) .
O110 C048 1.227(8) .
C026 C174 1.380(9) .
C026 C039 1.424(8) .
C026 C081 1.434(10) .
C027 C045 1.382(9) .
C027 C110 1.422(10) .
C027 N1 1.423(10) .
N12 C601 1.257(11) .
N12 C047 1.369(10) .
C029 C076 1.416(10) .
C029 C048 1.499(9) .
C030 N5 1.361(9) .
C030 C144 1.402(11) .
C030 C035 1.414(10) .
C031 C074 1.392(9) .
N16 C128 1.326(9) .
N16 C065 1.344(9) .
O116 C081 1.324(8) .
O116 C610 1.435(9) .
C034 N10 1.309(9) .
C034 C111 1.419(11) .
C034 C084 1.504(12) .
C035 C053 1.409(10) .
C036 C109 1.414(10) .
C036 C064 1.411(9) .
C036 C057 1.424(9) .
N5 C050 1.329(9) .
O107 C083 1.363(9) .
O107 C124 1.441(9) .
O117 C062 1.199(7) .
C043 C135 1.350(15) .
C043 C047 1.412(13) .
C043 C134 1.471(15) .
C044 C083 1.360(10) .
N617 C067 1.411(10) .
N617 C137 1.436(13) .
C047 C069 1.402(12) .
C048 N9 1.366(10) .
N9 C056 1.405(9) .
C050 O106 1.242(8) .
C050 C087 1.507(11) .
C051 C608 1.414(8) .
C053 C083 1.406(10) .
C053 C149 1.452(11) .
O104 C075 1.331(8) .
O104 C500 1.507(12) .
C056 C099 1.379(11) .
C056 C082 1.395(11) .
C057 N616 1.326(8) .
C058 N3 1.397(8) .
C058 C123 1.402(11) .
C058 C085 1.419(11) .
C059 C093 1.397(9) .
C059 C062 1.515(9) .
C060 C070 1.388(9) .
C060 C072 1.546(10) .
N15 C184 1.348(11) .
N15 C128 1.371(11) .
N3 C072 1.314(9) .
C064 C093 1.405(9) .
C065 C103 1.377(10) .
O109 C096 1.352(8) .
O109 C119 1.463(9) .
C067 N616 1.345(9) .
C067 C106 1.391(11) .
N13 C143 1.279(18) .
N13 C080 1.333(12) .
C069 C102 1.396(11) .
C069 N11 1.419(10) .
C070 C075 1.357(10) .
O112 C084 1.207(10) .
C072 O103 1.219(8) .
O115 C091 1.255(9) .
C074 C079 1.346(10) .
C076 C096 1.351(9) .
N11 C084 1.338(10) .
N10 C082 1.344(9) .
C080 O700 1.268(11) .
C080 C601 1.466(14) .
C081 C113 1.384(9) .
C082 C094 1.411(11) .
C085 C098 1.392(11) .
O111 C116 1.382(10) .
O111 C185 1.401(12) .
C087 C132 1.377(11) .
C089 C113 1.407(10) .
C089 C091 1.522(10) .
N1 O101 1.181(8) .
N1 O102 1.250(9) .
C094 C116 1.426(14) .
C094 C129 1.452(14) .
O114 C184 1.218(10) .
C098 C164 1.336(16) .
C098 C117 1.441(14) .
C099 C130 1.388(12) .
N14 C142 1.297(12) .
N14 C104 1.411(14) .
C101 C107 1.522(10) .
C102 C126 1.344(12) .
C103 C115 1.427(13) .
C104 C171 1.43(2) .
C104 C143 1.469(18) .
O105 C117 1.346(10) .
O105 C173 1.466(14) .
C106 C109 1.336(11) .
C107 C163 1.521(11) .
C107 C179 1.537(13) .
C108 C115 1.333(13) .
C108 C128 1.401(12) .
C110 C133 1.392(12) .
C111 C116 1.367(13) .
C112 C135 1.324(13) .
C112 C601 1.501(13) .
C117 C132 1.336(13) .
N618 C157 1.326(14) .
N618 C127 1.358(14) .
C119 C513 1.436(12) .
C120 C120 1.338(17) 2_755
C120 C150 1.407(10) .
C123 C139 1.451(13) .
C124 C136 1.519(11) .
C125 C133 1.326(13) .
C126 C134 1.304(15) .
C127 C137 1.419(17) .
C127 C182 1.448(14) .
C129 C130 1.299(13) .
C131 C172 1.43(2) .
C131 C143 1.49(2) .
C135 O113 1.342(13) .
C136 C154 1.560(13) .
C136 C158 1.553(13) .
C137 O119 1.217(14) .
C139 C164 1.404(15) .
O113 C175 1.417(12) .
C142 C155 1.471(15) .
C142 C184 1.535(14) .
C144 C160 1.373(14) .
C500 C501 1.534(14) .
C149 C160 1.405(14) .
C150 N546 1.284(12) .
C150 C157 1.479(16) .
C155 C603 1.36(2) .
C157 C166 1.424(15) .
C613 C611 1.536(13) .
C166 C620 1.387(16) .
C167 C172 1.32(3) .
C167 C171 1.40(2) .
C512 C510 1.489(14) .
C614 C611 1.521(11) .
C171 C603 1.41(2) .
C173 C510 1.265(14) .
C174 C608 1.327(9) .
C175 C178 1.626(18) .
C178 C477 1.53(2) .
C178 C702 1.56(2) .
C986 C984 1.444(16) .
C182 C620 1.390(17) .
C515 C513 1.545(10) .
C185 C984 1.565(12) .
O604 C603 1.39(2) .
O604 C784 1.55(3) .
C610 C611 1.399(12) .
C503 C501 1.638(18) .
C513 C514 1.444(13) .
C501 C502 1.583(14) .
C510 C511 1.470(16) .
C605 C784 1.470(18) .
C605 C680 1.496(15) .
C605 C782 1.54(2) .
C985 C984 1.526(12) .
N546 N546 1.300(18) 2_755
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
C029 N8 C005 C020 -1.8(7) . .
C029 N8 C005 C014 179.4(4) . .
C035 N6 C009 C044 -2.5(8) . .
C035 N6 C009 C015 174.5(5) . .
C015 N7 C014 C031 -1.1(8) . .
C015 N7 C014 C005 -178.8(5) . .
N8 C005 C014 C031 171.9(4) . .
C020 C005 C014 C031 -6.9(7) . .
N8 C005 C014 N7 -10.3(7) . .
C020 C005 C014 N7 170.8(4) . .
C014 N7 C015 O108 -6.5(9) . .
C014 N7 C015 C009 176.5(5) . .
N6 C009 C015 O108 168.6(5) . .
C044 C009 C015 O108 -14.1(7) . .
N6 C009 C015 N7 -14.2(6) . .
C044 C009 C015 N7 163.0(5) . .
N8 C005 C020 C079 -172.9(5) . .
C014 C005 C020 C079 5.9(7) . .
N8 C005 C020 C096 6.6(8) . .
C014 C005 C020 C096 -174.6(5) . .
C005 N8 C029 C076 -3.2(8) . .
C005 N8 C029 C048 176.2(4) . .
N7 C014 C031 C074 -174.4(5) . .
C005 C014 C031 C074 3.1(8) . .
C009 N6 C035 C053 -2.1(8) . .
C009 N6 C035 C030 176.9(5) . .
N5 C030 C035 N6 -3.6(8) . .
C144 C030 C035 N6 175.5(6) . .
N5 C030 C035 C053 175.5(6) . .
C144 C030 C035 C053 -5.5(9) . .
C144 C030 N5 C050 -4.4(10) . .
C035 C030 N5 C050 174.6(5) . .
C089 N17 C039 N888 -177.6(5) . .
C089 N17 C039 C026 -2.1(8) . .
C051 N888 C039 N17 177.3(4) . .
C051 N888 C039 C026 1.7(8) . .
C174 C026 C039 N17 -177.4(6) . .
C081 C026 C039 N17 1.2(9) . .
C174 C026 C039 N888 -2.0(9) . .
C081 C026 C039 N888 176.6(5) . .
N6 C009 C044 C083 6.1(8) . .
C015 C009 C044 C083 -171.0(5) . .
C060 N2 C045 C027 179.3(5) . .
C060 N2 C045 C022 -4.7(8) . .
C110 C027 C045 N2 173.5(5) . .
N1 C027 C045 N2 -10.2(9) . .
C110 C027 C045 C022 -2.7(9) . .
N1 C027 C045 C022 173.7(6) . .
C075 C022 C045 N2 7.6(9) . .
C125 C022 C045 N2 -173.2(6) . .
C075 C022 C045 C027 -176.3(5) . .
C125 C022 C045 C027 3.0(9) . .
C601 N12 C047 C069 177.9(6) . .
C601 N12 C047 C043 1.6(9) . .
C135 C043 C047 N12 2.0(10) . .
C134 C043 C047 N12 179.2(6) . .
C135 C043 C047 C069 -174.4(7) . .
C134 C043 C047 C069 2.8(10) . .
N8 C029 C048 O110 169.5(5) . .
C076 C029 C048 O110 -11.0(8) . .
N8 C029 C048 N9 -13.0(7) . .
C076 C029 C048 N9 166.5(5) . .
O110 C048 N9 C056 -6.5(9) . .
C029 C048 N9 C056 176.0(5) . .
C030 N5 C050 O106 -0.8(10) . .
C030 N5 C050 C087 179.2(6) . .
C039 N888 C051 N615 -177.9(4) . .
C039 N888 C051 C608 -0.7(8) . .
C062 N615 C051 N888 -177.5(5) . .
C062 N615 C051 C608 5.5(9) . .
N6 C035 C053 C083 3.2(9) . .
C030 C035 C053 C083 -175.7(6) . .
N6 C035 C053 C149 -174.2(5) . .
C030 C035 C053 C149 6.9(9) . .
C048 N9 C056 C099 -0.3(9) . .
C048 N9 C056 C082 -178.3(5) . .
C059 N18 C057 N616 179.8(5) . .
C059 N18 C057 C036 -2.7(7) . .
C109 C036 C057 N616 -0.3(8) . .
C064 C036 C057 N616 -178.6(5) . .
C109 C036 C057 N18 -177.7(5) . .
C064 C036 C057 N18 4.0(8) . .
C057 N18 C059 C093 1.1(8) . .
C057 N18 C059 C062 178.3(4) . .
C045 N2 C060 C070 -2.1(9) . .
C045 N2 C060 C072 178.9(5) . .
C051 N615 C062 O117 1.2(10) . .
C051 N615 C062 C059 -178.4(5) . .
N18 C059 C062 O117 -177.3(6) . .
C093 C059 C062 O117 0.2(8) . .
N18 C059 C062 N615 2.3(7) . .
C093 C059 C062 N615 179.8(5) . .
C123 C058 N3 C072 -3.0(9) . .
C085 C058 N3 C072 176.7(6) . .
C101 O118 C064 C093 4.9(8) . .
C101 O118 C064 C036 -176.6(5) . .
C109 C036 C064 O118 -0.3(8) . .
C057 C036 C064 O118 177.9(5) . .
C109 C036 C064 C093 178.3(5) . .
C057 C036 C064 C093 -3.5(8) . .
C128 N16 C065 N550 178.6(5) . .
C128 N16 C065 C103 -1.5(9) . .
C091 N550 C065 N16 167.4(6) . .
C091 N550 C065 C103 -12.4(11) . .
C137 N617 C067 N616 175.9(6) . .
C137 N617 C067 C106 -7.6(11) . .
N12 C047 C069 C102 177.4(6) . .
C043 C047 C069 C102 -6.1(9) . .
N12 C047 C069 N11 -3.4(9) . .
C043 C047 C069 N11 173.1(5) . .
N2 C060 C070 C075 6.0(10) . .
C072 C060 C070 C075 -175.0(6) . .
C058 N3 C072 O103 -7.1(11) . .
C058 N3 C072 C060 177.6(5) . .
N2 C060 C072 O103 163.9(6) . .
C070 C060 C072 O103 -15.3(9) . .
N2 C060 C072 N3 -20.3(8) . .
C070 C060 C072 N3 160.6(6) . .
C014 C031 C074 C079 1.7(9) . .
C500 O104 C075 C070 6.0(10) . .
C500 O104 C075 C022 -177.2(6) . .
C060 C070 C075 O104 174.1(6) . .
C060 C070 C075 C022 -2.7(9) . .
C045 C022 C075 O104 179.3(5) . .
C125 C022 C075 O104 0.0(9) . .
C045 C022 C075 C070 -3.5(9) . .
C125 C022 C075 C070 177.2(6) . .
N8 C029 C076 C096 3.0(9) . .
C048 C029 C076 C096 -176.4(5) . .
C102 C069 N11 C084 -5.2(10) . .
C047 C069 N11 C084 175.6(6) . .
C111 C034 N10 C082 -3.5(9) . .
C084 C034 N10 C082 177.9(5) . .
C031 C074 C079 C020 -2.6(9) . .
C005 C020 C079 C074 -1.2(8) . .
C096 C020 C079 C074 179.3(6) . .
C143 N13 C080 O700 -4.2(11) . .
C143 N13 C080 C601 175.0(7) . .
C610 O116 C081 C113 -6.3(11) . .
C610 O116 C081 C026 173.1(7) . .
C174 C026 C081 O116 -0.1(11) . .
C039 C026 C081 O116 -178.5(6) . .
C174 C026 C081 C113 179.3(7) . .
C039 C026 C081 C113 0.9(10) . .
C034 N10 C082 C056 -178.9(6) . .
C034 N10 C082 C094 -1.1(9) . .
C099 C056 C082 N10 173.6(5) . .
N9 C056 C082 N10 -8.4(8) . .
C099 C056 C082 C094 -4.3(9) . .
N9 C056 C082 C094 173.6(5) . .
C009 C044 C083 O107 173.0(5) . .
C009 C044 C083 C053 -4.7(8) . .
C124 O107 C083 C044 1.9(9) . .
C124 O107 C083 C053 179.6(6) . .
C035 C053 C083 C044 0.4(9) . .
C149 C053 C083 C044 177.6(6) . .
C035 C053 C083 O107 -177.5(5) . .
C149 C053 C083 O107 -0.3(9) . .
C069 N11 C084 O112 -8.5(11) . .
C069 N11 C084 C034 175.9(5) . .
N10 C034 C084 O112 169.1(6) . .
C111 C034 C084 O112 -9.6(10) . .
N10 C034 C084 N11 -15.1(9) . .
C111 C034 C084 N11 166.2(6) . .
C087 N4 C085 C098 -2.5(8) . .
C087 N4 C085 C058 178.9(5) . .
N3 C058 C085 N4 -3.1(8) . .
C123 C058 C085 N4 176.6(5) . .
N3 C058 C085 C098 178.2(5) . .
C123 C058 C085 C098 -2.1(9) . .
C085 N4 C087 C132 -0.4(9) . .
C085 N4 C087 C050 178.8(5) . .
O106 C050 C087 N4 164.2(5) . .
N5 C050 C087 N4 -15.8(8) . .
O106 C050 C087 C132 -16.6(8) . .
N5 C050 C087 C132 163.4(5) . .
N18 C057 N616 C067 178.8(5) . .
C036 C057 N616 C067 1.4(8) . .
C106 C067 N616 C057 -1.7(9) . .
N617 C067 N616 C057 175.0(5) . .
C039 N17 C089 C113 0.9(9) . .
C039 N17 C089 C091 -179.4(5) . .
C065 N550 C091 O115 0.9(11) . .
C065 N550 C091 C089 -176.8(6) . .
N17 C089 C091 O115 173.2(5) . .
C113 C089 C091 O115 -7.1(8) . .
N17 C089 C091 N550 -8.9(7) . .
C113 C089 C091 N550 170.8(6) . .
C045 C027 N1 O101 131.9(8) . .
C110 C027 N1 O101 -51.7(10) . .
C045 C027 N1 O102 -47.9(8) . .
C110 C027 N1 O102 128.6(8) . .
N18 C059 C093 C064 -0.6(9) . .
C062 C059 C093 C064 -177.7(5) . .
O118 C064 C093 C059 -179.8(5) . .
C036 C064 C093 C059 1.8(8) . .
N10 C082 C094 C116 3.2(9) . .
C056 C082 C094 C116 -179.1(6) . .
N10 C082 C094 C129 -175.4(6) . .
C056 C082 C094 C129 2.4(9) . .
C029 C076 C096 O109 -177.4(6) . .
C029 C076 C096 C020 2.1(9) . .
C119 O109 C096 C076 6.3(10) . .
C119 O109 C096 C020 -173.2(6) . .
C005 C020 C096 C076 -6.6(8) . .
C079 C020 C096 C076 172.9(6) . .
C005 C020 C096 O109 172.9(5) . .
C079 C020 C096 O109 -7.6(9) . .
N4 C085 C098 C164 -176.3(7) . .
C058 C085 C098 C164 2.4(10) . .
N4 C085 C098 C117 1.9(9) . .
C058 C085 C098 C117 -179.4(6) . .
C082 C056 C099 C130 3.6(10) . .
N9 C056 C099 C130 -174.3(6) . .
C064 O118 C101 C107 170.4(6) . .
C047 C069 C102 C126 4.0(10) . .
N11 C069 C102 C126 -175.1(6) . .
N16 C065 C103 C115 4.9(10) . .
N550 C065 C103 C115 -175.3(6) . .
C142 N14 C104 C171 -3.4(10) . .
C142 N14 C104 C143 178.9(6) . .
N616 C067 C106 C109 1.0(11) . .
N617 C067 C106 C109 -175.3(6) . .
O118 C101 C107 C163 172.3(6) . .
O118 C101 C107 C179 -64.2(8) . .
C067 C106 C109 C036 0.1(10) . .
C064 C036 C109 C106 177.9(6) . .
C057 C036 C109 C106 -0.4(9) . .
C045 C027 C110 C133 0.9(10) . .
N1 C027 C110 C133 -175.4(7) . .
N10 C034 C111 C116 5.6(10) . .
C084 C034 C111 C116 -175.7(6) . .
O116 C081 C113 C089 177.5(6) . .
C026 C081 C113 C089 -1.9(10) . .
N17 C089 C113 C081 1.0(10) . .
C091 C089 C113 C081 -178.6(6) . .
C128 C108 C115 C103 -1.3(13) . .
C065 C103 C115 C108 -3.3(12) . .
C034 C111 C116 O111 174.9(6) . .
C034 C111 C116 C094 -3.2(11) . .
C185 O111 C116 C111 2.0(11) . .
C185 O111 C116 C094 -179.8(7) . .
C082 C094 C116 C111 -0.7(11) . .
C129 C094 C116 C111 177.7(7) . .
C082 C094 C116 O111 -179.0(5) . .
C129 C094 C116 O111 -0.6(11) . .
C173 O105 C117 C132 -8.6(12) . .
C173 O105 C117 C098 169.9(8) . .
C164 C098 C117 C132 179.6(8) . .
C085 C098 C117 C132 1.4(10) . .
C164 C098 C117 O105 1.0(11) . .
C085 C098 C117 O105 -177.2(6) . .
C096 O109 C119 C513 163.8(7) . .
N3 C058 C123 C139 -179.5(6) . .
C085 C058 C123 C139 0.8(9) . .
C083 O107 C124 C136 -164.5(6) . .
C045 C022 C125 C133 -1.5(11) . .
C075 C022 C125 C133 177.8(7) . .
C069 C102 C126 C134 1.9(12) . .
C157 N618 C127 C137 -177.3(7) . .
C157 N618 C127 C182 -1.2(13) . .
C065 N16 C128 N15 177.7(6) . .
C065 N16 C128 C108 -3.7(9) . .
C184 N15 C128 N16 -175.8(5) . .
C184 N15 C128 C108 5.6(12) . .
C115 C108 C128 N16 5.1(12) . .
C115 C108 C128 N15 -176.5(7) . .
C082 C094 C129 C130 0.3(12) . .
C116 C094 C129 C130 -178.0(8) . .
C094 C129 C130 C099 -1.3(13) . .
C056 C099 C130 C129 -0.6(12) . .
O105 C117 C132 C087 174.4(6) . .
C098 C117 C132 C087 -4.0(10) . .
N4 C087 C132 C117 3.8(10) . .
C050 C087 C132 C117 -175.4(6) . .
C022 C125 C133 C110 -0.4(13) . .
C027 C110 C133 C125 0.7(12) . .
C102 C126 C134 C043 -5.2(13) . .
C135 C043 C134 C126 179.7(8) . .
C047 C043 C134 C126 2.7(12) . .
C601 C112 C135 C043 0.8(12) . .
C601 C112 C135 O113 180.0(6) . .
C047 C043 C135 C112 -3.1(12) . .
C134 C043 C135 C112 179.9(8) . .
C047 C043 C135 O113 177.8(6) . .
C134 C043 C135 O113 0.8(12) . .
O107 C124 C136 C154 64.8(9) . .
O107 C124 C136 C158 -171.2(6) . .
N618 C127 C137 O119 174.1(10) . .
C182 C127 C137 O119 -2.2(15) . .
N618 C127 C137 N617 -3.9(12) . .
C182 C127 C137 N617 179.9(7) . .
C067 N617 C137 O119 -2.9(13) . .
C067 N617 C137 C127 175.3(6) . .
C058 C123 C139 C164 0.2(11) . .
C112 C135 O113 C175 12.2(11) . .
C043 C135 O113 C175 -168.7(7) . .
C104 N14 C142 C155 1.9(11) . .
C104 N14 C142 C184 179.3(6) . .
C080 N13 C143 C104 176.0(6) . .
C080 N13 C143 C131 -5.5(14) . .
N14 C104 C143 N13 -5.8(11) . .
C171 C104 C143 N13 176.7(8) . .
N14 C104 C143 C131 175.3(6) . .
C171 C104 C143 C131 -2.2(10) . .
C172 C131 C143 N13 -173.0(11) . .
C172 C131 C143 C104 5.7(13) . .
N5 C030 C144 C160 -180.0(7) . .
C035 C030 C144 C160 1.0(11) . .
C075 O104 C500 C501 -177.2(6) . .
C035 C053 C149 C160 -3.9(10) . .
C083 C053 C149 C160 178.8(7) . .
C120 C120 C150 N546 5.3(14) 2_755 .
C120 C120 C150 C157 -175.6(9) 2_755 .
N14 C142 C155 C603 0.5(13) . .
C184 C142 C155 C603 -176.9(9) . .
C127 N618 C157 C166 0.4(13) . .
C127 N618 C157 C150 179.6(8) . .
N546 C150 C157 N618 175.6(8) . .
C120 C150 C157 N618 -3.6(12) . .
N546 C150 C157 C166 -5.2(14) . .
C120 C150 C157 C166 175.6(7) . .
C030 C144 C160 C149 1.8(14) . .
C053 C149 C160 C144 -0.3(13) . .
C085 C098 C164 C139 -1.4(14) . .
C117 C098 C164 C139 -179.6(8) . .
C123 C139 C164 C098 0.1(15) . .
N618 C157 C166 C620 -1.6(14) . .
C150 C157 C166 C620 179.2(9) . .
C172 C167 C171 C603 177.1(17) . .
C172 C167 C171 C104 -5(2) . .
N14 C104 C171 C167 -175.5(10) . .
C143 C104 C171 C167 2.0(15) . .
N14 C104 C171 C603 2.6(14) . .
C143 C104 C171 C603 -179.9(9) . .
C171 C167 C172 C131 8(3) . .
C143 C131 C172 C167 -9(2) . .
C117 O105 C173 C510 -153.3(12) . .
C039 C026 C174 C608 1.5(11) . .
C081 C026 C174 C608 -177.0(8) . .
C135 O113 C175 C178 177.9(8) . .
O113 C175 C178 C477 -72.5(16) . .
O113 C175 C178 C702 179.6(9) . .
N618 C127 C182 C620 3.2(13) . .
C137 C127 C182 C620 179.5(8) . .
C128 N15 C184 O114 -5.6(11) . .
C128 N15 C184 C142 177.5(6) . .
N14 C142 C184 O114 173.4(6) . .
C155 C142 C184 O114 -9.0(10) . .
N14 C142 C184 N15 -9.6(9) . .
C155 C142 C184 N15 168.0(6) . .
C116 O111 C185 C984 -174.3(7) . .
C026 C174 C608 C051 -0.6(12) . .
N888 C051 C608 C174 0.2(11) . .
N615 C051 C608 C174 177.1(7) . .
C047 N12 C601 C080 179.0(6) . .
C047 N12 C601 C112 -4.1(9) . .
O700 C080 C601 N12 167.4(6) . .
N13 C080 C601 N12 -11.7(9) . .
O700 C080 C601 C112 -9.7(10) . .
N13 C080 C601 C112 171.2(6) . .
C135 C112 C601 N12 3.1(11) . .
C135 C112 C601 C080 -180.0(7) . .
C081 O116 C610 C611 -169.6(8) . .
O116 C610 C611 C614 -178.1(9) . .
O116 C610 C611 C613 54.2(11) . .
C157 C166 C620 C182 4.0(17) . .
C127 C182 C620 C166 -4.7(15) . .
O109 C119 C513 C514 -59.3(11) . .
O109 C119 C513 C515 172.7(7) . .
C142 C155 C603 O604 178.3(9) . .
C142 C155 C603 C171 -1.3(17) . .
C784 O604 C603 C155 -2(2) . .
C784 O604 C603 C171 178(2) . .
C167 C171 C603 C155 177.9(12) . .
C104 C171 C603 C155 -0.3(19) . .
C167 C171 C603 O604 -2(2) . .
C104 C171 C603 O604 -179.8(10) . .
O104 C500 C501 C502 81.3(11) . .
O104 C500 C501 C503 -175.7(7) . .
O105 C173 C510 C511 179.7(13) . .
O105 C173 C510 C512 43(2) . .
O111 C185 C984 C986 172.2(9) . .
O111 C185 C984 C985 -61.5(12) . .
C120 C150 N546 N546 -1.2(19) . 2_755
C157 C150 N546 N546 179.7(12) . 2_755
C680 C605 C784 O604 19(4) . .
C782 C605 C784 O604 -102(4) . .
C603 O604 C784 C605 160(3) . .
