#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180132 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/30/7103096.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_7103096
loop_
_publ_author_name
'Berni, Emanuela'
'Garric, Joachim'
'Lamit, Corinne'
'Kauffmann, Brice'
'Léger, Jean-Michel'
'Huc, Ivan'
_publ_section_title
;
 Interpenetrating single helical capsules.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1968
_journal_page_last               1970
_journal_paper_doi               10.1039/b719712h
_journal_year                    2008
_chemical_formula_sum            'C243 H244 Cl16 N48 O41'
_chemical_formula_weight         5060.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.432(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.634(2)
_cell_length_b                   37.289(4)
_cell_length_c                   29.467(3)
_cell_measurement_temperature    133(2)
_cell_volume                     24173(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.784
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_device_type  'Rigaku RAXIS Rapid'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1575
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            86679
_diffrn_reflns_theta_full        72.99
_diffrn_reflns_theta_max         72.99
_diffrn_reflns_theta_min         6.55
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3172
_refine_ls_number_reflns         37901
_refine_ls_number_restraints     3117
_refine_ls_restrained_S_all      8.816
_refine_ls_R_factor_all          0.1998
_refine_ls_R_factor_gt           0.1228
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1874P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3253
_refine_ls_wR_factor_ref         0.3707
_reflns_number_gt                13235
_reflns_number_total             37901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719712h.txt
_cod_data_source_block           eb172
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7103096
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.592(3) 0.475(2) 0.034(3) 0.06(2) Uani 1 1 d U . .
H1 H 0.5958 0.4537 0.0525 0.077 Uiso 1 1 calc R . .
C2 C 0.609(3) 0.474(2) -0.005(3) 0.06(2) Uani 1 1 d U . .
H2 H 0.6224 0.4519 -0.0142 0.074 Uiso 1 1 calc R . .
C3 C 0.606(3) 0.505(2) -0.034(3) 0.06(2) Uani 1 1 d U . .
H3 H 0.6176 0.5038 -0.0611 0.075 Uiso 1 1 calc R . .
C4 C 0.586(3) 0.536(2) -0.021(3) 0.054(17) Uani 1 1 d U . .
C5 C 0.568(3) 0.5386(19) 0.020(3) 0.053(17) Uani 1 1 d U . .
C6 C 0.571(3) 0.5055(19) 0.047(3) 0.052(17) Uani 1 1 d U . .
N7 N 0.583(3) 0.5668(19) -0.053(3) 0.059(16) Uani 1 1 d U . .
O8 O 0.599(3) 0.5619(14) -0.087(2) 0.081(18) Uani 1 1 d U . .
O9 O 0.565(3) 0.5957(15) -0.046(2) 0.086(19) Uani 1 1 d U . .
N10 N 0.550(2) 0.5704(15) 0.033(2) 0.050(15) Uani 1 1 d U . .
C11 C 0.530(3) 0.570(2) 0.069(3) 0.056(19) Uani 1 1 d U . .
C12 C 0.528(3) 0.5397(19) 0.097(3) 0.056(19) Uani 1 1 d U . .
H12 H 0.5129 0.5413 0.1222 0.067 Uiso 1 1 calc R . .
C13 C 0.549(3) 0.508(2) 0.086(3) 0.057(18) Uani 1 1 d U . .
O14 O 0.553(2) 0.4764(13) 0.110(2) 0.067(15) Uani 1 1 d U . .
C15 C 0.536(4) 0.476(2) 0.153(3) 0.07(2) Uani 1 1 d U . .
H15A H 0.4927 0.4818 0.1442 0.088 Uiso 1 1 calc R . .
H15B H 0.5605 0.4944 0.1769 0.088 Uiso 1 1 calc R . .
C16 C 0.550(4) 0.440(2) 0.174(4) 0.08(3) Uani 1 1 d U . .
H16 H 0.5294 0.4221 0.1476 0.098 Uiso 1 1 calc R . .
C17 C 0.526(4) 0.435(2) 0.214(3) 0.10(3) Uani 1 1 d U . .
H17A H 0.5315 0.4097 0.2248 0.148 Uiso 1 1 calc R . .
H17B H 0.4820 0.4403 0.2011 0.148 Uiso 1 1 calc R . .
H17 H 0.5469 0.4507 0.2409 0.148 Uiso 1 1 calc R . .
C18 C 0.618(4) 0.432(3) 0.192(3) 0.10(3) Uani 1 1 d U . .
H18A H 0.6256 0.4076 0.2041 0.147 Uiso 1 1 calc R . .
H18B H 0.6390 0.4489 0.2186 0.147 Uiso 1 1 calc R . .
H18C H 0.6325 0.4356 0.1653 0.147 Uiso 1 1 calc R . .
C19 C 0.511(3) 0.605(2) 0.083(3) 0.055(19) Uani 1 1 d U . .
O20 O 0.482(2) 0.6064(13) 0.110(2) 0.076(17) Uani 1 1 d U . .
N21 N 0.530(2) 0.6329(14) 0.064(2) 0.046(14) Uani 1 1 d U . .
H21 H 0.5530 0.6278 0.0472 0.056 Uiso 1 1 calc R . .
C22 C 0.518(3) 0.6694(19) 0.069(3) 0.050(17) Uani 1 1 d U . .
C23 C 0.480(3) 0.682(2) 0.089(3) 0.06(2) Uani 1 1 d U . .
H23 H 0.4602 0.6662 0.1038 0.070 Uiso 1 1 calc R . .
C24 C 0.468(3) 0.720(2) 0.088(3) 0.06(2) Uani 1 1 d U . .
H24 H 0.4400 0.7289 0.1023 0.077 Uiso 1 1 calc R . .
C25 C 0.496(3) 0.743(2) 0.068(3) 0.052(18) Uani 1 1 d U . .
H25 H 0.4878 0.7679 0.0678 0.063 Uiso 1 1 calc R . .
C26 C 0.537(3) 0.7305(18) 0.047(2) 0.043(16) Uani 1 1 d U . .
C27 C 0.550(3) 0.6930(18) 0.048(2) 0.044(16) Uani 1 1 d U . .
N28 N 0.590(2) 0.6790(13) 0.0296(19) 0.038(13) Uani 1 1 d U . .
C29 C 0.618(3) 0.7017(17) 0.011(2) 0.041(16) Uani 1 1 d U . .
C30 C 0.610(3) 0.7387(17) 0.008(2) 0.045(17) Uani 1 1 d U . .
H30 H 0.6314 0.7533 -0.0067 0.054 Uiso 1 1 calc R . .
C31 C 0.569(3) 0.7539(19) 0.026(3) 0.048(17) Uani 1 1 d U . .
O32 O 0.556(2) 0.7887(11) 0.0260(17) 0.050(12) Uani 1 1 d U . .
C33 C 0.586(3) 0.8125(17) 0.005(3) 0.054(19) Uani 1 1 d U . .
H33A H 0.5761 0.8064 -0.0299 0.065 Uiso 1 1 calc R . .
H33B H 0.6306 0.8103 0.0219 0.065 Uiso 1 1 calc R . .
C34 C 0.566(3) 0.8504(17) 0.009(3) 0.049(18) Uani 1 1 d U . .
H34 H 0.5212 0.8519 -0.0072 0.059 Uiso 1 1 calc R . .
C35 C 0.584(4) 0.8617(19) 0.063(3) 0.07(2) Uani 1 1 d U . .
H35A H 0.5677 0.8858 0.0639 0.103 Uiso 1 1 calc R . .
H35B H 0.6281 0.8619 0.0785 0.103 Uiso 1 1 calc R . .
H35C H 0.5664 0.8447 0.0792 0.103 Uiso 1 1 calc R . .
C36 C 0.596(3) 0.8756(18) -0.017(3) 0.06(2) Uani 1 1 d U . .
H36A H 0.5826 0.9003 -0.0152 0.093 Uiso 1 1 calc R . .
H36B H 0.5834 0.8684 -0.0513 0.093 Uiso 1 1 calc R . .
H36C H 0.6402 0.8741 -0.0015 0.093 Uiso 1 1 calc R . .
C37 C 0.665(3) 0.6873(19) -0.008(3) 0.046(17) Uani 1 1 d U . .
O38 O 0.692(2) 0.7077(13) -0.026(2) 0.076(17) Uani 1 1 d U . .
N39 N 0.675(2) 0.6516(14) -0.0034(19) 0.043(14) Uani 1 1 d U . .
H39 H 0.6532 0.6399 0.0103 0.052 Uiso 1 1 calc R . .
C40 C 0.715(3) 0.6309(18) -0.017(3) 0.042(16) Uani 1 1 d U . .
N41 N 0.716(2) 0.5966(14) -0.0050(19) 0.038(13) Uani 1 1 d U . .
C42 C 0.752(3) 0.5749(17) -0.017(2) 0.038(15) Uani 1 1 d U . .
C43 C 0.787(3) 0.5860(18) -0.045(2) 0.041(16) Uani 1 1 d U . .
H43 H 0.8105 0.5694 -0.0548 0.050 Uiso 1 1 calc R . .
C44 C 0.785(3) 0.6215(19) -0.056(2) 0.047(17) Uani 1 1 d U . .
H44 H 0.8098 0.6301 -0.0732 0.056 Uiso 1 1 calc R . .
C45 C 0.748(3) 0.6451(17) -0.044(2) 0.042(17) Uani 1 1 d U . .
H45 H 0.7445 0.6696 -0.0537 0.051 Uiso 1 1 calc R . .
N46 N 0.752(2) 0.5385(13) -0.0034(19) 0.039(13) Uani 1 1 d U . .
H46 H 0.7492 0.5338 0.0249 0.047 Uiso 1 1 calc R . .
C47 C 0.757(3) 0.5103(19) -0.031(2) 0.043(16) Uani 1 1 d U . .
O48 O 0.764(2) 0.5127(12) -0.0693(17) 0.055(13) Uani 1 1 d U . .
C49 C 0.754(3) 0.4740(18) -0.009(3) 0.043(16) Uani 1 1 d U . .
N50 N 0.759(2) 0.4711(14) 0.037(2) 0.044(14) Uani 1 1 d U . .
C51 C 0.758(3) 0.4377(18) 0.054(3) 0.044(16) Uani 1 1 d U . .
C52 C 0.753(4) 0.4075(19) 0.027(3) 0.06(2) Uani 1 1 d U . .
H52 H 0.7534 0.3845 0.0404 0.075 Uiso 1 1 calc R . .
C53 C 0.748(4) 0.411(2) -0.021(3) 0.07(2) Uani 1 1 d U . .
H53 H 0.7434 0.3900 -0.0408 0.078 Uiso 1 1 calc R . .
C54 C 0.749(3) 0.4450(19) -0.039(3) 0.055(19) Uani 1 1 d U . .
H54 H 0.7472 0.4482 -0.0718 0.066 Uiso 1 1 calc R . .
C55 C 0.762(3) 0.434(2) 0.106(3) 0.048(18) Uani 1 1 d U . .
O56 O 0.763(3) 0.4042(13) 0.1235(18) 0.072(16) Uani 1 1 d U . .
N57 N 0.763(2) 0.4654(13) 0.1294(19) 0.042(14) Uani 1 1 d U . .
H57A H 0.7609 0.4851 0.1124 0.051 Uiso 1 1 calc R . .
C58 C 0.767(3) 0.4699(17) 0.177(2) 0.042(16) Uani 1 1 d U . .
N59 N 0.770(2) 0.5047(14) 0.1902(19) 0.043(13) Uani 1 1 d U . .
C60 C 0.773(3) 0.5129(17) 0.235(2) 0.036(15) Uani 1 1 d U . .
C61 C 0.776(3) 0.487(2) 0.269(3) 0.055(19) Uani 1 1 d U . .
H61 H 0.7789 0.4931 0.3012 0.066 Uiso 1 1 calc R . .
C62 C 0.773(4) 0.452(2) 0.255(3) 0.06(2) Uani 1 1 d U . .
H62 H 0.7743 0.4336 0.2779 0.077 Uiso 1 1 calc R . .
C63 C 0.770(3) 0.4417(19) 0.210(3) 0.052(19) Uani 1 1 d U . .
H63 H 0.7694 0.4172 0.2006 0.062 Uiso 1 1 calc R . .
N64 N 0.780(2) 0.5493(13) 0.2452(18) 0.036(12) Uani 1 1 d U . .
H64 H 0.7966 0.5618 0.2281 0.044 Uiso 1 1 calc R . .
C65 C 0.764(3) 0.5679(18) 0.278(2) 0.041(15) Uani 1 1 d U . .
O66 O 0.741(2) 0.5555(11) 0.3054(16) 0.052(13) Uani 1 1 d U . .
C67 C 0.777(3) 0.6079(17) 0.277(2) 0.035(14) Uani 1 1 d U . .
N68 N 0.809(2) 0.6169(13) 0.2511(18) 0.038(13) Uani 1 1 d U . .
C69 C 0.820(3) 0.6536(17) 0.248(2) 0.039(15) Uani 1 1 d U . .
C70 C 0.795(3) 0.6800(17) 0.271(2) 0.035(14) Uani 1 1 d U . .
C71 C 0.762(3) 0.6672(19) 0.301(2) 0.043(16) Uani 1 1 d U . .
C72 C 0.753(3) 0.6315(18) 0.303(2) 0.045(17) Uani 1 1 d U . .
H72 H 0.7304 0.6224 0.3213 0.054 Uiso 1 1 calc R . .
O73 O 0.7428(19) 0.6930(11) 0.3234(16) 0.047(12) Uani 1 1 d U . .
C74 C 0.719(3) 0.6818(18) 0.359(3) 0.049(18) Uani 1 1 d U . .
H74A H 0.7490 0.6668 0.3844 0.058 Uiso 1 1 calc R . .
H74B H 0.6815 0.6674 0.3439 0.058 Uiso 1 1 calc R . .
C75 C 0.704(3) 0.7152(19) 0.383(3) 0.055(19) Uani 1 1 d U . .
H75 H 0.6709 0.7285 0.3576 0.066 Uiso 1 1 calc R . .
C76 C 0.681(4) 0.702(2) 0.422(3) 0.07(2) Uani 1 1 d U . .
H76A H 0.6471 0.6859 0.4074 0.110 Uiso 1 1 calc R . .
H76B H 0.6675 0.7231 0.4358 0.110 Uiso 1 1 calc R . .
H76C H 0.7139 0.6901 0.4478 0.110 Uiso 1 1 calc R . .
C77 C 0.757(4) 0.740(2) 0.403(3) 0.08(3) Uani 1 1 d U . .
H77A H 0.7715 0.7467 0.3776 0.114 Uiso 1 1 calc R . .
H77B H 0.7894 0.7274 0.4295 0.114 Uiso 1 1 calc R . .
H77C H 0.7442 0.7611 0.4165 0.114 Uiso 1 1 calc R . .
C78 C 0.806(3) 0.7158(17) 0.267(2) 0.038(15) Uani 1 1 d U . .
H78 H 0.7904 0.7333 0.2822 0.046 Uiso 1 1 calc R . .
C79 C 0.840(3) 0.7266(17) 0.240(2) 0.037(14) Uani 1 1 d U . .
C80 C 0.869(3) 0.7007(16) 0.220(2) 0.034(14) Uani 1 1 d U . .
C81 C 0.858(3) 0.6639(16) 0.224(2) 0.035(14) Uani 1 1 d U . .
C82 C 0.888(3) 0.6361(15) 0.203(2) 0.042(17) Uani 1 1 d U . .
H82A H 0.8933 0.6454 0.1737 0.062 Uiso 1 1 calc R . .
H82B H 0.8632 0.6144 0.1949 0.062 Uiso 1 1 calc R . .
H82C H 0.9285 0.6302 0.2274 0.062 Uiso 1 1 calc R . .
N83 N 0.905(2) 0.7104(13) 0.1944(18) 0.035(12) Uani 1 1 d U . .
C84 C 0.914(3) 0.7444(18) 0.190(2) 0.041(15) Uani 1 1 d U . .
C85 C 0.889(3) 0.7732(17) 0.210(2) 0.038(15) Uani 1 1 d U . .
H85 H 0.8981 0.7975 0.2050 0.045 Uiso 1 1 calc R . .
C86 C 0.854(3) 0.7643(17) 0.235(3) 0.044(16) Uani 1 1 d U . .
O87 O 0.828(2) 0.7869(11) 0.2563(16) 0.047(12) Uani 1 1 d U . .
C88 C 0.844(3) 0.8242(17) 0.259(3) 0.054(19) Uani 1 1 d U . .
H88A H 0.8354 0.8340 0.2261 0.065 Uiso 1 1 calc R . .
H88B H 0.8878 0.8272 0.2785 0.065 Uiso 1 1 calc R . .
C89 C 0.806(4) 0.843(2) 0.283(3) 0.07(2) Uani 1 1 d U . .
H89 H 0.8185 0.8692 0.2865 0.083 Uiso 1 1 calc R . .
C90 C 0.738(4) 0.841(2) 0.253(3) 0.08(2) Uani 1 1 d U . .
H90A H 0.7157 0.8543 0.2698 0.118 Uiso 1 1 calc R . .
H90B H 0.7255 0.8162 0.2487 0.118 Uiso 1 1 calc R . .
H90C H 0.7305 0.8523 0.2211 0.118 Uiso 1 1 calc R . .
C91 C 0.818(4) 0.829(2) 0.335(3) 0.08(3) Uani 1 1 d U . .
H91A H 0.7931 0.8424 0.3495 0.125 Uiso 1 1 calc R . .
H91B H 0.8610 0.8319 0.3553 0.125 Uiso 1 1 calc R . .
H91C H 0.8071 0.8035 0.3332 0.125 Uiso 1 1 calc R . .
C92 C 0.953(3) 0.7543(19) 0.161(2) 0.039(15) Uani 1 1 d U . .
O93 O 0.963(2) 0.7848(12) 0.1522(17) 0.050(12) Uani 1 1 d U . .
N94 N 0.977(2) 0.7240(14) 0.1487(18) 0.041(13) Uani 1 1 d U . .
H94 H 0.9668 0.7038 0.1594 0.049 Uiso 1 1 calc R . .
C95 C 1.014(3) 0.7206(18) 0.121(2) 0.036(15) Uani 1 1 d U . .
N96 N 1.029(2) 0.6856(15) 0.1183(19) 0.042(13) Uani 1 1 d U . .
C97 C 1.063(3) 0.6781(19) 0.092(2) 0.044(16) Uani 1 1 d U . .
C98 C 1.084(3) 0.704(2) 0.069(3) 0.053(18) Uani 1 1 d U . .
H98 H 1.1088 0.6977 0.0504 0.064 Uiso 1 1 calc R . .
C99 C 1.069(3) 0.740(2) 0.073(3) 0.057(19) Uani 1 1 d U . .
H99 H 1.0820 0.7583 0.0568 0.068 Uiso 1 1 calc R . .
C100 C 1.034(3) 0.7486(19) 0.100(2) 0.044(16) Uani 1 1 d U . .
H100 H 1.0238 0.7728 0.1041 0.053 Uiso 1 1 calc R . .
N101 N 1.075(2) 0.6417(15) 0.092(2) 0.047(14) Uani 1 1 d U . .
H101 H 1.0636 0.6281 0.1113 0.057 Uiso 1 1 calc R . .
C102 C 1.103(3) 0.624(2) 0.064(3) 0.059(19) Uani 1 1 d U . .
O103 O 1.126(2) 0.6392(14) 0.0388(18) 0.066(15) Uani 1 1 d U . .
C104 C 1.099(3) 0.584(2) 0.066(3) 0.06(2) Uani 1 1 d U . .
N106 N 1.083(3) 0.5670(18) 0.101(2) 0.062(16) Uani 1 1 d U . .
C106 C 1.078(3) 0.532(2) 0.099(4) 0.07(2) Uani 1 1 d U . .
C107 C 1.086(4) 0.512(2) 0.060(4) 0.09(3) Uani 1 1 d U . .
H107 H 1.0801 0.4868 0.0589 0.107 Uiso 1 1 calc R . .
C108 C 1.101(5) 0.528(3) 0.026(4) 0.10(3) Uani 1 1 d U . .
H108 H 1.1058 0.5149 0.0006 0.117 Uiso 1 1 calc R . .
C109 C 1.111(3) 0.565(2) 0.029(3) 0.08(2) Uani 1 1 d U . .
H109 H 1.1243 0.5769 0.0068 0.093 Uiso 1 1 calc R . .
C110 C 1.069(3) 0.512(3) 0.140(4) 0.08(2) Uani 1 1 d U . .
O111 O 1.059(3) 0.4789(16) 0.137(3) 0.10(2) Uani 1 1 d U . .
N112 N 1.073(3) 0.5308(18) 0.181(3) 0.074(19) Uani 1 1 d U . .
H112 H 1.0739 0.5542 0.1781 0.089 Uiso 1 1 calc R . .
C113 C 1.076(3) 0.518(2) 0.225(4) 0.07(2) Uani 1 1 d U . .
N114 N 1.078(2) 0.5428(18) 0.258(3) 0.066(17) Uani 1 1 d U . .
C115 C 1.084(4) 0.532(3) 0.304(4) 0.08(2) Uani 1 1 d U . .
C116 C 1.090(4) 0.495(3) 0.316(4) 0.09(3) Uani 1 1 d U . .
H116 H 1.0961 0.4873 0.3477 0.113 Uiso 1 1 calc R . .
C117 C 1.088(5) 0.473(3) 0.281(5) 0.11(4) Uani 1 1 d U . .
H117 H 1.0913 0.4479 0.2895 0.133 Uiso 1 1 calc R . .
C118 C 1.081(4) 0.482(3) 0.235(4) 0.09(3) Uani 1 1 d U . .
H118 H 1.0789 0.4641 0.2106 0.113 Uiso 1 1 calc R . .
N119 N 1.082(3) 0.560(2) 0.334(3) 0.078(19) Uani 1 1 d U . .
H119 H 1.0869 0.5818 0.3241 0.094 Uiso 1 1 calc R . .
C120 C 1.075(4) 0.558(4) 0.376(4) 0.10(3) Uani 1 1 d U . .
O121 O 1.069(4) 0.529(2) 0.395(3) 0.15(3) Uani 1 1 d U . .
C122 C 1.076(4) 0.592(4) 0.403(3) 0.10(2) Uani 1 1 d U . .
N123 N 1.102(3) 0.622(2) 0.391(2) 0.08(2) Uani 1 1 d U . .
C124 C 1.099(4) 0.652(3) 0.413(3) 0.08(2) Uani 1 1 d U . .
C125 C 1.067(4) 0.656(4) 0.445(3) 0.10(3) Uani 1 1 d U . .
C126 C 1.043(5) 0.623(5) 0.458(4) 0.13(3) Uani 1 1 d U . .
C127 C 1.049(4) 0.593(4) 0.436(4) 0.12(3) Uani 1 1 d U . .
H127 H 1.0331 0.5715 0.4443 0.139 Uiso 1 1 calc R . .
O128 O 1.016(3) 0.629(3) 0.492(2) 0.16(3) Uani 1 1 d U . .
C129 C 1.001(5) 0.596(5) 0.514(4) 0.19(6) Uani 1 1 d U . .
H12A H 1.0393 0.5843 0.5341 0.232 Uiso 1 1 calc R . .
H12B H 0.9783 0.5796 0.4873 0.232 Uiso 1 1 calc R . .
C130 C 0.964(6) 0.604(5) 0.544(4) 0.21(6) Uani 1 1 d U . .
H130 H 0.9254 0.6153 0.5226 0.250 Uiso 1 1 calc R . .
C131 C 1.001(8) 0.633(6) 0.584(6) 0.27(8) Uani 1 1 d U . .
H13F H 0.9745 0.6413 0.6013 0.399 Uiso 1 1 calc R . .
H13D H 1.0122 0.6530 0.5684 0.399 Uiso 1 1 calc R . .
H13E H 1.0371 0.6216 0.6076 0.399 Uiso 1 1 calc R . .
C132 C 0.948(6) 0.568(5) 0.566(5) 0.24(8) Uani 1 1 d U . .
H13A H 0.9220 0.5736 0.5844 0.359 Uiso 1 1 calc R . .
H13B H 0.9858 0.5567 0.5881 0.359 Uiso 1 1 calc R . .
H13C H 0.9271 0.5513 0.5396 0.359 Uiso 1 1 calc R . .
C133 C 1.063(5) 0.688(4) 0.465(4) 0.13(4) Uani 1 1 d U . .
H133 H 1.0427 0.6897 0.4878 0.156 Uiso 1 1 calc R . .
C134 C 1.089(4) 0.720(3) 0.453(3) 0.11(3) Uani 1 1 d U . .
H134 H 1.0823 0.7428 0.4636 0.129 Uiso 1 1 calc R . .
C135 C 1.125(4) 0.716(3) 0.423(3) 0.09(3) Uani 1 1 d U . .
H135 H 1.1452 0.7366 0.4163 0.111 Uiso 1 1 calc R . .
C136 C 1.131(4) 0.682(3) 0.405(3) 0.07(2) Uani 1 1 d U . .
N137 N 1.169(3) 0.6747(17) 0.379(2) 0.059(16) Uani 1 1 d U . .
H137 H 1.1704 0.6522 0.3702 0.070 Uiso 1 1 calc R . .
C138 C 1.202(3) 0.698(2) 0.365(3) 0.054(18) Uani 1 1 d U . .
O139 O 1.202(2) 0.7314(15) 0.3689(19) 0.076(16) Uani 1 1 d U . .
C140 C 1.244(3) 0.682(2) 0.341(3) 0.050(17) Uani 1 1 d U . .
N141 N 1.248(2) 0.6458(14) 0.3435(19) 0.041(13) Uani 1 1 d U . .
C142 C 1.284(3) 0.6304(18) 0.322(2) 0.042(16) Uani 1 1 d U . .
C143 C 1.316(3) 0.6504(18) 0.298(2) 0.045(16) Uani 1 1 d U . .
C144 C 1.310(3) 0.6891(19) 0.298(3) 0.052(18) Uani 1 1 d U . .
C145 C 1.275(3) 0.704(2) 0.321(3) 0.053(18) Uani 1 1 d U . .
H145 H 1.2712 0.7294 0.3227 0.064 Uiso 1 1 calc R . .
O146 O 1.342(2) 0.7070(12) 0.2765(18) 0.063(14) Uani 1 1 d U . .
C147 C 1.343(4) 0.7456(19) 0.279(3) 0.08(3) Uani 1 1 d U . .
H14B H 1.3572 0.7538 0.3128 0.093 Uiso 1 1 calc R . .
H14C H 1.3021 0.7553 0.2609 0.093 Uiso 1 1 calc R . .
C148 C 1.386(5) 0.758(2) 0.255(3) 0.09(3) Uani 1 1 d U . .
H148 H 1.4254 0.7451 0.2694 0.107 Uiso 1 1 calc R . .
C149 C 1.397(5) 0.799(2) 0.267(4) 0.12(4) Uani 1 1 d U . .
H14D H 1.4115 0.8032 0.3019 0.174 Uiso 1 1 calc R . .
H14E H 1.3593 0.8126 0.2507 0.174 Uiso 1 1 calc R . .
H14F H 1.4281 0.8081 0.2543 0.174 Uiso 1 1 calc R . .
C150 C 1.360(5) 0.753(3) 0.201(3) 0.13(4) Uani 1 1 d U . .
H15G H 1.3896 0.7593 0.1868 0.197 Uiso 1 1 calc R . .
H15H H 1.3231 0.7673 0.1868 0.197 Uiso 1 1 calc R . .
H15I H 1.3489 0.7272 0.1942 0.197 Uiso 1 1 calc R . .
C151 C 1.352(3) 0.6328(19) 0.276(2) 0.045(17) Uani 1 1 d U . .
H151 H 1.3719 0.6466 0.2594 0.055 Uiso 1 1 calc R . .
C152 C 1.358(3) 0.5968(19) 0.278(3) 0.049(18) Uani 1 1 d U . .
H152 H 1.3822 0.5854 0.2621 0.059 Uiso 1 1 calc R . .
C153 C 1.330(3) 0.5761(18) 0.304(2) 0.042(16) Uani 1 1 d U . .
H153 H 1.3360 0.5509 0.3069 0.051 Uiso 1 1 calc R . .
C154 C 1.293(3) 0.5926(18) 0.323(2) 0.041(15) Uani 1 1 d U . .
N155 N 1.262(3) 0.5692(15) 0.348(2) 0.043(14) Uani 1 1 d U . .
O156 O 1.209(2) 0.5752(12) 0.3409(18) 0.057(14) Uani 1 1 d U . .
O157 O 1.292(2) 0.5443(11) 0.3722(16) 0.047(12) Uani 1 1 d U . .
C201 C 0.640(3) 0.629(2) 0.180(3) 0.051(18) Uani 1 1 d U . .
H201 H 0.6185 0.6415 0.1966 0.061 Uiso 1 1 calc R . .
C202 C 0.637(3) 0.592(2) 0.179(2) 0.051(18) Uani 1 1 d U . .
H202 H 0.6150 0.5797 0.1949 0.061 Uiso 1 1 calc R . .
C203 C 0.668(3) 0.5727(18) 0.153(2) 0.047(17) Uani 1 1 d U . .
H203 H 0.6635 0.5474 0.1502 0.056 Uiso 1 1 calc R . .
C204 C 0.703(3) 0.5906(18) 0.133(2) 0.041(16) Uani 1 1 d U . .
C205 C 0.709(3) 0.6287(18) 0.134(2) 0.043(16) Uani 1 1 d U . .
C206 C 0.675(3) 0.6476(18) 0.158(2) 0.043(16) Uani 1 1 d U . .
N207 N 0.735(3) 0.5686(15) 0.108(2) 0.041(13) Uani 1 1 d U . .
O208 O 0.788(2) 0.5759(12) 0.1154(17) 0.054(13) Uani 1 1 d U . .
O209 O 0.707(2) 0.5434(11) 0.0829(16) 0.044(12) Uani 1 1 d U . .
N210 N 0.744(2) 0.6454(14) 0.113(2) 0.044(14) Uani 1 1 d U . .
C211 C 0.747(3) 0.6812(19) 0.116(3) 0.048(17) Uani 1 1 d U . .
C212 C 0.715(3) 0.7024(18) 0.137(2) 0.047(17) Uani 1 1 d U . .
H212 H 0.7176 0.7278 0.1366 0.056 Uiso 1 1 calc R . .
C213 C 0.679(3) 0.6863(19) 0.159(3) 0.051(18) Uani 1 1 d U . .
O214 O 0.644(2) 0.7021(13) 0.1803(18) 0.062(14) Uani 1 1 d U . .
C215 C 0.641(4) 0.741(2) 0.177(3) 0.07(2) Uani 1 1 d U . .
H21G H 0.6279 0.7485 0.1427 0.082 Uiso 1 1 calc R . .
H21H H 0.6807 0.7515 0.1958 0.082 Uiso 1 1 calc R . .
C216 C 0.593(4) 0.751(2) 0.199(3) 0.08(3) Uani 1 1 d U . .
H216 H 0.5547 0.7381 0.1813 0.100 Uiso 1 1 calc R . .
C217 C 0.614(5) 0.743(2) 0.254(3) 0.10(3) Uani 1 1 d U . .
H21A H 0.5815 0.7493 0.2656 0.147 Uiso 1 1 calc R . .
H21B H 0.6506 0.7567 0.2716 0.147 Uiso 1 1 calc R . .
H21C H 0.6228 0.7172 0.2589 0.147 Uiso 1 1 calc R . .
C218 C 0.581(5) 0.793(2) 0.189(4) 0.11(4) Uani 1 1 d U . .
H21D H 0.5495 0.8005 0.2012 0.170 Uiso 1 1 calc R . .
H21E H 0.5670 0.7973 0.1538 0.170 Uiso 1 1 calc R . .
H21F H 0.6184 0.8062 0.2056 0.170 Uiso 1 1 calc R . .
C219 C 0.788(4) 0.699(2) 0.095(3) 0.053(19) Uani 1 1 d U . .
O220 O 0.789(2) 0.7314(14) 0.0919(18) 0.064(14) Uani 1 1 d U . .
N221 N 0.822(3) 0.6768(15) 0.081(2) 0.049(15) Uani 1 1 d U . .
H22A H 0.8220 0.6543 0.0897 0.059 Uiso 1 1 calc R . .
C222 C 0.858(3) 0.684(2) 0.054(2) 0.047(16) Uani 1 1 d U . .
C223 C 0.861(3) 0.717(2) 0.034(3) 0.055(19) Uani 1 1 d U . .
H223 H 0.8407 0.7372 0.0412 0.066 Uiso 1 1 calc R . .
C224 C 0.894(4) 0.720(2) 0.004(3) 0.06(2) Uani 1 1 d U . .
H224 H 0.8984 0.7435 -0.0081 0.076 Uiso 1 1 calc R . .
C225 C 0.922(3) 0.693(2) -0.010(3) 0.06(2) Uani 1 1 d U . .
H225 H 0.9410 0.6959 -0.0324 0.073 Uiso 1 1 calc R . .
C226 C 0.920(3) 0.659(2) 0.011(3) 0.050(17) Uani 1 1 d U . .
C227 C 0.890(3) 0.654(2) 0.044(2) 0.044(16) Uani 1 1 d U . .
N228 N 0.890(2) 0.6223(16) 0.068(2) 0.049(14) Uani 1 1 d U . .
C229 C 0.916(3) 0.595(2) 0.055(2) 0.044(16) Uani 1 1 d U . .
C230 C 0.942(3) 0.595(2) 0.019(2) 0.048(17) Uani 1 1 d U . .
H230 H 0.9574 0.5742 0.0103 0.058 Uiso 1 1 calc R . .
C231 C 0.943(3) 0.628(2) -0.003(3) 0.049(17) Uani 1 1 d U . .
O232 O 0.968(2) 0.6324(13) -0.0376(18) 0.061(14) Uani 1 1 d U . .
C233 C 0.984(3) 0.603(2) -0.060(3) 0.06(2) Uani 1 1 d U . .
H23A H 0.9477 0.5920 -0.0844 0.076 Uiso 1 1 calc R . .
H23B H 1.0061 0.5850 -0.0357 0.076 Uiso 1 1 calc R . .
C234 C 1.026(4) 0.618(2) -0.086(3) 0.07(2) Uani 1 1 d U . .
H234 H 1.0606 0.6313 -0.0611 0.080 Uiso 1 1 calc R . .
C235 C 1.051(4) 0.589(2) -0.106(3) 0.09(3) Uani 1 1 d U . .
H23C H 1.0786 0.5990 -0.1201 0.130 Uiso 1 1 calc R . .
H23D H 1.0173 0.5767 -0.1307 0.130 Uiso 1 1 calc R . .
H23E H 1.0724 0.5725 -0.0795 0.130 Uiso 1 1 calc R . .
C236 C 0.991(5) 0.645(3) -0.126(4) 0.12(4) Uani 1 1 d U . .
H23F H 0.9748 0.6642 -0.1113 0.179 Uiso 1 1 calc R . .
H23G H 0.9571 0.6324 -0.1505 0.179 Uiso 1 1 calc R . .
H23H H 1.0181 0.6550 -0.1407 0.179 Uiso 1 1 calc R . .
C237 C 0.919(3) 0.560(2) 0.081(3) 0.047(17) Uani 1 1 d U . .
O238 O 0.926(2) 0.5316(14) 0.0632(17) 0.065(15) Uani 1 1 d U . .
N239 N 0.914(2) 0.5631(14) 0.126(2) 0.045(14) Uani 1 1 d U . .
H239 H 0.9093 0.5850 0.1345 0.054 Uiso 1 1 calc R . .
C240 C 0.917(3) 0.5351(19) 0.160(3) 0.046(17) Uani 1 1 d U . .
N241 N 0.920(2) 0.5473(14) 0.203(2) 0.043(13) Uani 1 1 d U . .
C242 C 0.923(3) 0.5220(19) 0.237(3) 0.043(16) Uani 1 1 d U . .
C243 C 0.923(3) 0.4860(19) 0.229(3) 0.053(19) Uani 1 1 d U . .
H243 H 0.9248 0.4692 0.2534 0.064 Uiso 1 1 calc R . .
C244 C 0.919(3) 0.475(2) 0.182(3) 0.06(2) Uani 1 1 d U . .
H244 H 0.9197 0.4499 0.1751 0.073 Uiso 1 1 calc R . .
C245 C 0.916(3) 0.4996(19) 0.148(3) 0.052(18) Uani 1 1 d U . .
H245 H 0.9127 0.4924 0.1160 0.062 Uiso 1 1 calc R . .
N246 N 0.923(2) 0.5366(14) 0.280(2) 0.044(13) Uani 1 1 d U . .
H246 H 0.9216 0.5602 0.2823 0.052 Uiso 1 1 calc R . .
C247 C 0.925(3) 0.517(2) 0.321(3) 0.047(17) Uani 1 1 d U . .
O248 O 0.937(2) 0.4854(14) 0.3270(18) 0.065(15) Uani 1 1 d U . .
C249 C 0.904(3) 0.537(2) 0.357(3) 0.052(18) Uani 1 1 d U . .
N250 N 0.904(2) 0.5731(15) 0.3574(19) 0.043(13) Uani 1 1 d U . .
C251 C 0.882(3) 0.589(2) 0.388(3) 0.051(17) Uani 1 1 d U . .
C252 C 0.860(3) 0.570(2) 0.419(3) 0.06(2) Uani 1 1 d U . .
H252 H 0.8432 0.5825 0.4397 0.073 Uiso 1 1 calc R . .
C253 C 0.862(4) 0.533(2) 0.419(3) 0.08(3) Uani 1 1 d U . .
H253 H 0.8474 0.5196 0.4396 0.093 Uiso 1 1 calc R . .
C254 C 0.884(4) 0.516(2) 0.387(3) 0.07(2) Uani 1 1 d U . .
H254 H 0.8864 0.4910 0.3863 0.079 Uiso 1 1 calc R . .
C255 C 0.884(3) 0.629(2) 0.393(3) 0.053(18) Uani 1 1 d U . .
O256 O 0.862(2) 0.6443(13) 0.4187(18) 0.065(15) Uani 1 1 d U . .
N257 N 0.914(2) 0.6454(15) 0.367(2) 0.048(14) Uani 1 1 d U . .
H257 H 0.9266 0.6313 0.3489 0.057 Uiso 1 1 calc R . .
C258 C 0.927(3) 0.6824(18) 0.366(2) 0.040(15) Uani 1 1 d U . .
N259 N 0.961(2) 0.6883(14) 0.3401(19) 0.042(13) Uani 1 1 d U . .
C260 C 0.977(3) 0.7221(19) 0.336(2) 0.040(15) Uani 1 1 d U . .
C261 C 0.955(3) 0.7511(18) 0.356(2) 0.043(16) Uani 1 1 d U . .
H261 H 0.9644 0.7752 0.3503 0.052 Uiso 1 1 calc R . .
C262 C 0.922(3) 0.743(2) 0.383(3) 0.051(18) Uani 1 1 d U . .
H262 H 0.9090 0.7623 0.3994 0.061 Uiso 1 1 calc R . .
C263 C 0.905(3) 0.7083(19) 0.388(2) 0.050(17) Uani 1 1 d U . .
H263 H 0.8803 0.7026 0.4063 0.060 Uiso 1 1 calc R . .
N264 N 1.014(2) 0.7256(13) 0.3088(18) 0.039(13) Uani 1 1 d U . .
H264 H 1.0246 0.7052 0.2992 0.047 Uiso 1 1 calc R . .
C265 C 1.036(3) 0.7552(19) 0.295(2) 0.039(15) Uani 1 1 d U . .
O266 O 1.0252(19) 0.7864(12) 0.3026(16) 0.048(12) Uani 1 1 d U . .
C267 C 1.077(3) 0.7463(18) 0.266(2) 0.038(15) Uani 1 1 d U . .
N268 N 1.086(2) 0.7118(14) 0.2630(17) 0.036(12) Uani 1 1 d U . .
C269 C 1.123(3) 0.7027(17) 0.238(2) 0.033(14) Uani 1 1 d U . .
C270 C 1.148(3) 0.7287(16) 0.215(2) 0.039(15) Uani 1 1 d U . .
C271 C 1.134(3) 0.7659(18) 0.220(2) 0.043(16) Uani 1 1 d U . .
C272 C 1.098(3) 0.7743(17) 0.245(2) 0.039(15) Uani 1 1 d U . .
H272 H 1.0878 0.7985 0.2486 0.047 Uiso 1 1 calc R . .
O273 O 1.159(2) 0.7891(11) 0.1980(17) 0.053(13) Uani 1 1 d U . .
C274 C 1.140(4) 0.8259(17) 0.194(3) 0.06(2) Uani 1 1 d U . .
H27A H 1.1483 0.8362 0.2264 0.076 Uiso 1 1 calc R . .
H27B H 1.0956 0.8273 0.1750 0.076 Uiso 1 1 calc R . .
C275 C 1.173(4) 0.846(2) 0.168(3) 0.08(3) Uani 1 1 d U . .
H275 H 1.1571 0.8715 0.1632 0.093 Uiso 1 1 calc R . .
C276 C 1.166(5) 0.830(2) 0.120(3) 0.11(3) Uani 1 1 d U . .
H27C H 1.1903 0.8441 0.1050 0.162 Uiso 1 1 calc R . .
H27D H 1.1229 0.8315 0.0979 0.162 Uiso 1 1 calc R . .
H27E H 1.1793 0.8054 0.1239 0.162 Uiso 1 1 calc R . .
C277 C 1.238(5) 0.847(3) 0.200(4) 0.14(4) Uani 1 1 d U . .
H27F H 1.2609 0.8605 0.1844 0.203 Uiso 1 1 calc R . .
H27G H 1.2531 0.8225 0.2068 0.203 Uiso 1 1 calc R . .
H27H H 1.2418 0.8588 0.2312 0.203 Uiso 1 1 calc R . .
C278 C 1.183(3) 0.7183(17) 0.189(2) 0.036(15) Uani 1 1 d U . .
H278 H 1.1987 0.7359 0.1733 0.043 Uiso 1 1 calc R . .
C279 C 1.195(3) 0.6825(17) 0.185(2) 0.037(14) Uani 1 1 d U . .
C280 C 1.172(3) 0.6559(17) 0.208(2) 0.036(14) Uani 1 1 d U . .
C281 C 1.134(3) 0.6657(16) 0.234(2) 0.036(14) Uani 1 1 d U . .
C282 C 1.105(3) 0.6377(16) 0.255(2) 0.041(16) Uani 1 1 d U . .
H28F H 1.0676 0.6288 0.2292 0.062 Uiso 1 1 calc R . .
H28G H 1.0941 0.6483 0.2811 0.062 Uiso 1 1 calc R . .
H28C H 1.1329 0.6177 0.2677 0.062 Uiso 1 1 calc R . .
N283 N 1.183(2) 0.6198(14) 0.2056(18) 0.038(13) Uani 1 1 d U . .
C284 C 1.215(3) 0.6113(17) 0.178(2) 0.034(14) Uani 1 1 d U . .
C285 C 1.237(3) 0.6349(17) 0.152(2) 0.039(15) Uani 1 1 d U . .
H286 H 1.2587 0.6262 0.1325 0.046 Uiso 1 1 calc R . .
C286 C 1.228(3) 0.6697(18) 0.155(2) 0.037(15) Uani 1 1 d U . .
O287 O 1.2452(19) 0.6965(11) 0.1314(15) 0.046(11) Uani 1 1 d U . .
C288 C 1.267(3) 0.6856(18) 0.094(3) 0.053(19) Uani 1 1 d U . .
H28A H 1.2355 0.6710 0.0697 0.063 Uiso 1 1 calc R . .
H28B H 1.3037 0.6705 0.1089 0.063 Uiso 1 1 calc R . .
C289 C 1.283(3) 0.7185(18) 0.070(3) 0.051(18) Uani 1 1 d U . .
H289 H 1.3162 0.7320 0.0945 0.061 Uiso 1 1 calc R . .
C290 C 1.229(3) 0.743(2) 0.050(3) 0.07(2) Uani 1 1 d U . .
H29A H 1.2167 0.7508 0.0768 0.105 Uiso 1 1 calc R . .
H29B H 1.1951 0.7300 0.0258 0.105 Uiso 1 1 calc R . .
H29C H 1.2397 0.7638 0.0348 0.105 Uiso 1 1 calc R . .
C291 C 1.306(3) 0.7052(19) 0.031(3) 0.06(2) Uani 1 1 d U . .
H29D H 1.3179 0.7257 0.0155 0.091 Uiso 1 1 calc R . .
H29E H 1.2732 0.6919 0.0056 0.091 Uiso 1 1 calc R . .
H29F H 1.3406 0.6893 0.0455 0.091 Uiso 1 1 calc R . .
C292 C 1.229(3) 0.5716(17) 0.177(2) 0.039(15) Uani 1 1 d U . .
O293 O 1.253(2) 0.5599(12) 0.1496(17) 0.055(13) Uani 1 1 d U . .
N294 N 1.213(2) 0.5512(13) 0.2090(18) 0.038(13) Uani 1 1 d U . .
H294 H 1.1950 0.5625 0.2258 0.045 Uiso 1 1 calc R . .
C295 C 1.223(3) 0.5153(17) 0.218(2) 0.037(15) Uani 1 1 d U . .
N296 N 1.230(2) 0.5060(14) 0.264(2) 0.041(13) Uani 1 1 d U . .
C297 C 1.239(3) 0.4717(19) 0.276(3) 0.051(18) Uani 1 1 d U . .
C298 C 1.241(3) 0.4446(19) 0.244(3) 0.06(2) Uani 1 1 d U . .
H298 H 1.2481 0.4203 0.2540 0.072 Uiso 1 1 calc R . .
C299 C 1.233(3) 0.4543(19) 0.196(3) 0.06(2) Uani 1 1 d U . .
H299 H 1.2344 0.4368 0.1732 0.073 Uiso 1 1 calc R . .
C300 C 1.222(3) 0.4906(18) 0.183(3) 0.050(18) Uani 1 1 d U . .
H300 H 1.2147 0.4981 0.1503 0.060 Uiso 1 1 calc R . .
N301 N 1.244(3) 0.4653(15) 0.324(2) 0.055(16) Uani 1 1 d U . .
H301 H 1.2499 0.4841 0.3430 0.066 Uiso 1 1 calc R . .
C302 C 1.240(3) 0.433(2) 0.344(3) 0.050(18) Uani 1 1 d U . .
O303 O 1.240(3) 0.4038(13) 0.3253(19) 0.072(16) Uani 1 1 d U . .
C304 C 1.238(3) 0.436(2) 0.395(3) 0.052(17) Uani 1 1 d U . .
N305 N 1.237(2) 0.4685(13) 0.413(2) 0.040(13) Uani 1 1 d U . .
C306 C 1.231(3) 0.4698(19) 0.456(3) 0.050(17) Uani 1 1 d U . .
C307 C 1.228(3) 0.439(2) 0.482(3) 0.06(2) Uani 1 1 d U . .
H307 H 1.2267 0.4405 0.5137 0.071 Uiso 1 1 calc R . .
C308 C 1.228(4) 0.406(2) 0.463(3) 0.07(2) Uani 1 1 d U . .
H308 H 1.2230 0.3851 0.4793 0.082 Uiso 1 1 calc R . .
C309 C 1.235(3) 0.4033(18) 0.419(3) 0.053(19) Uani 1 1 d U . .
H309 H 1.2380 0.3807 0.4050 0.063 Uiso 1 1 calc R . .
C310 C 1.229(3) 0.506(2) 0.480(3) 0.055(19) Uani 1 1 d U . .
O311 O 1.219(3) 0.5072(13) 0.517(2) 0.084(19) Uani 1 1 d U . .
N212 N 1.238(2) 0.5350(14) 0.4556(19) 0.045(14) Uani 1 1 d U . .
H312 H 1.2438 0.5313 0.4283 0.053 Uiso 1 1 calc R . .
C313 C 1.237(3) 0.5711(19) 0.471(2) 0.047(17) Uani 1 1 d U . .
N314 N 1.275(2) 0.5930(14) 0.4592(18) 0.039(13) Uani 1 1 d U . .
C315 C 1.277(3) 0.6270(17) 0.473(2) 0.039(16) Uani 1 1 d U . .
C316 C 1.244(3) 0.6408(19) 0.500(2) 0.044(17) Uani 1 1 d U . .
H316 H 1.2477 0.6650 0.5104 0.053 Uiso 1 1 calc R . .
C317 C 1.205(3) 0.6167(19) 0.510(2) 0.046(17) Uani 1 1 d U . .
H317 H 1.1800 0.6250 0.5272 0.055 Uiso 1 1 calc R . .
C318 C 1.201(3) 0.5819(19) 0.496(2) 0.045(17) Uani 1 1 d U . .
H318 H 1.1754 0.5654 0.5041 0.054 Uiso 1 1 calc R . .
N319 N 1.318(2) 0.6476(13) 0.4605(19) 0.042(13) Uani 1 1 d U . .
H319 H 1.3382 0.6360 0.4455 0.050 Uiso 1 1 calc R . .
C320 C 1.331(3) 0.6836(18) 0.468(3) 0.043(16) Uani 1 1 d U . .
O321 O 1.308(2) 0.7031(12) 0.4892(19) 0.065(15) Uani 1 1 d U . .
C322 C 1.375(3) 0.6959(17) 0.446(2) 0.039(15) Uani 1 1 d U . .
N323 N 1.401(2) 0.6722(13) 0.4271(18) 0.036(12) Uani 1 1 d U . .
C324 C 1.439(3) 0.6844(18) 0.405(2) 0.042(16) Uani 1 1 d U . .
C325 C 1.453(3) 0.7210(17) 0.402(2) 0.042(15) Uani 1 1 d U . .
C326 C 1.423(3) 0.7458(19) 0.424(3) 0.049(17) Uani 1 1 d U . .
C327 C 1.385(3) 0.7333(17) 0.446(3) 0.045(17) Uani 1 1 d U . .
H327 H 1.3660 0.7492 0.4610 0.054 Uiso 1 1 calc R . .
O328 O 1.439(2) 0.7806(12) 0.4232(18) 0.057(13) Uani 1 1 d U . .
C329 C 1.410(3) 0.8066(17) 0.444(3) 0.06(2) Uani 1 1 d U . .
H32A H 1.4178 0.8005 0.4783 0.070 Uiso 1 1 calc R . .
H32B H 1.3655 0.8062 0.4257 0.070 Uiso 1 1 calc R . .
C330 C 1.434(4) 0.8433(19) 0.441(3) 0.08(2) Uani 1 1 d U . .
H330 H 1.4789 0.8435 0.4608 0.091 Uiso 1 1 calc R . .
C331 C 1.403(4) 0.8699(19) 0.462(4) 0.10(3) Uani 1 1 d U . .
H33C H 1.4108 0.8635 0.4960 0.150 Uiso 1 1 calc R . .
H33D H 1.3597 0.8697 0.4432 0.150 Uiso 1 1 calc R . .
H33E H 1.4197 0.8939 0.4608 0.150 Uiso 1 1 calc R . .
C332 C 1.425(5) 0.853(3) 0.390(4) 0.13(4) Uani 1 1 d U . .
H33F H 1.4483 0.8364 0.3770 0.193 Uiso 1 1 calc R . .
H33G H 1.4402 0.8776 0.3887 0.193 Uiso 1 1 calc R . .
H33H H 1.3822 0.8517 0.3693 0.193 Uiso 1 1 calc R . .
C333 C 1.492(3) 0.732(2) 0.378(3) 0.052(18) Uani 1 1 d U . .
H333 H 1.5007 0.7562 0.3761 0.063 Uiso 1 1 calc R . .
C334 C 1.516(3) 0.706(2) 0.358(3) 0.055(19) Uani 1 1 d U . .
H334 H 1.5421 0.7130 0.3418 0.065 Uiso 1 1 calc R . .
C335 C 1.505(3) 0.6692(19) 0.361(2) 0.049(17) Uani 1 1 d U . .
H335 H 1.5225 0.6519 0.3469 0.059 Uiso 1 1 calc R . .
C336 C 1.468(3) 0.6587(18) 0.385(2) 0.043(16) Uani 1 1 d U . .
N337 N 1.457(2) 0.6224(14) 0.3942(19) 0.043(13) Uani 1 1 d U . .
H337 H 1.4335 0.6197 0.4113 0.052 Uiso 1 1 calc R . .
C338 C 1.476(3) 0.5914(19) 0.381(3) 0.047(16) Uani 1 1 d U . .
O339 O 1.503(2) 0.5888(13) 0.3533(18) 0.060(14) Uani 1 1 d U . .
C340 C 1.459(3) 0.5589(19) 0.405(3) 0.046(16) Uani 1 1 d U . .
N341 N 1.442(2) 0.5664(14) 0.441(2) 0.046(14) Uani 1 1 d U . .
C342 C 1.427(3) 0.5369(18) 0.464(3) 0.048(17) Uani 1 1 d U . .
C343 C 1.427(3) 0.5017(18) 0.448(3) 0.051(18) Uani 1 1 d U . .
C344 C 1.448(3) 0.496(2) 0.408(3) 0.057(19) Uani 1 1 d U . .
C345 C 1.463(3) 0.5247(18) 0.386(3) 0.049(17) Uani 1 1 d U . .
H345 H 1.4769 0.5218 0.3597 0.059 Uiso 1 1 calc R . .
O346 O 1.449(2) 0.4614(13) 0.3955(19) 0.066(15) Uani 1 1 d U . .
C347 C 1.469(4) 0.454(2) 0.356(3) 0.07(2) Uani 1 1 d U . .
H34A H 1.5121 0.4606 0.3650 0.083 Uiso 1 1 calc R . .
H34B H 1.4444 0.4675 0.3265 0.083 Uiso 1 1 calc R . .
C348 C 1.461(4) 0.413(2) 0.346(3) 0.07(2) Uani 1 1 d U . .
H348 H 1.4811 0.3999 0.3774 0.086 Uiso 1 1 calc R . .
C349 C 1.391(4) 0.404(2) 0.325(3) 0.09(3) Uani 1 1 d U . .
H34C H 1.3861 0.3779 0.3196 0.136 Uiso 1 1 calc R . .
H34D H 1.3714 0.4166 0.2945 0.136 Uiso 1 1 calc R . .
H34E H 1.3727 0.4110 0.3487 0.136 Uiso 1 1 calc R . .
C350 C 1.491(5) 0.403(2) 0.309(3) 0.11(3) Uani 1 1 d U . .
H35F H 1.5342 0.4088 0.3230 0.158 Uiso 1 1 calc R . .
H35G H 1.4713 0.4162 0.2789 0.158 Uiso 1 1 calc R . .
H35H H 1.4859 0.3771 0.3027 0.158 Uiso 1 1 calc R . .
C351 C 1.409(3) 0.473(2) 0.472(3) 0.06(2) Uani 1 1 d U . .
H351 H 1.4083 0.4495 0.4605 0.073 Uiso 1 1 calc R . .
C352 C 1.392(4) 0.479(2) 0.509(3) 0.06(2) Uani 1 1 d U . .
H352 H 1.3800 0.4597 0.5242 0.076 Uiso 1 1 calc R . .
C353 C 1.392(3) 0.514(2) 0.527(3) 0.06(2) Uani 1 1 d U . .
H353 H 1.3803 0.5179 0.5539 0.071 Uiso 1 1 calc R . .
C354 C 1.410(3) 0.542(2) 0.505(3) 0.055(18) Uani 1 1 d U . .
N355 N 1.413(3) 0.5770(17) 0.529(2) 0.051(15) Uani 1 1 d U . .
O356 O 1.386(3) 0.5805(14) 0.5564(19) 0.074(16) Uani 1 1 d U . .
O357 O 1.445(3) 0.5997(14) 0.521(2) 0.072(16) Uani 1 1 d U . .
Cl1 Cl 0.9038(10) 0.8751(6) 0.1788(9) 0.085(7) Uani 1 1 d DU . .
C901 C 0.981(4) 0.870(3) 0.205(4) 0.15(5) Uani 1 1 d DU . .
H90D H 0.9910 0.8453 0.1980 0.181 Uiso 1 1 calc R . .
H90E H 1.0000 0.8866 0.1889 0.181 Uiso 1 1 calc R . .
C902 C 1.010(4) 0.875(5) 0.256(5) 0.23(8) Uani 1 1 d DU . .
H90F H 1.0044 0.8535 0.2731 0.279 Uiso 1 1 calc R . .
H90G H 0.9903 0.8956 0.2658 0.279 Uiso 1 1 calc R . .
Cl2 Cl 1.0903(10) 0.8843(6) 0.2717(9) 0.092(8) Uani 1 1 d DU . .
Cl3 Cl 0.4499(11) 0.5164(7) 0.2525(9) 0.098(8) Uani 1 1 d DU . .
C903 C 0.375(3) 0.509(2) 0.214(3) 0.08(2) Uani 1 1 d DU . .
H90H H 0.3599 0.4866 0.2242 0.100 Uiso 1 1 calc R . .
H90I H 0.3493 0.5290 0.2172 0.100 Uiso 1 1 calc R . .
C904 C 0.369(3) 0.505(2) 0.161(3) 0.08(2) Uani 1 1 d DU . .
H90J H 0.3256 0.5014 0.1406 0.091 Uiso 1 1 calc R . .
H90K H 0.3922 0.4843 0.1576 0.091 Uiso 1 1 calc R . .
Cl4 Cl 0.3956(11) 0.5444(6) 0.1394(9) 0.092(7) Uani 1 1 d DU . .
Cl5 Cl 0.2517(11) 0.8123(6) 0.3274(9) 0.095(8) Uani 1 1 d DU . .
C905 C 0.237(4) 0.815(2) 0.383(3) 0.09(3) Uani 1 1 d DU . .
H90L H 0.2520 0.7926 0.4025 0.106 Uiso 1 1 calc R . .
H90M H 0.2593 0.8354 0.4028 0.106 Uiso 1 1 calc R . .
C906 C 0.171(4) 0.819(3) 0.371(3) 0.11(3) Uani 1 1 d DU . .
H90N H 0.1489 0.7983 0.3506 0.129 Uiso 1 1 calc R . .
H90O H 0.1563 0.8411 0.3517 0.129 Uiso 1 1 calc R . .
Cl6 Cl 0.1552(11) 0.8207(7) 0.4252(10) 0.101(8) Uani 1 1 d DU . .
Cl7 Cl 0.5772(14) 0.6337(12) 0.2738(11) 0.168(16) Uani 1 1 d DU A .
C93 C 0.502(4) 0.616(3) 0.247(4) 0.15(4) Uani 1 1 d DU . .
C94 C 0.460(7) 0.630(5) 0.205(6) 0.13(6) Uani 0.50 1 d PDU A 1
Cl8 Cl 0.442(4) 0.6750(16) 0.203(3) 0.14(3) Uani 0.50 1 d PDU A 1
C94' C 0.480(7) 0.630(9) 0.194(6) 0.21(11) Uani 0.50 1 d PDU A 2
Cl8' Cl 0.405(3) 0.645(2) 0.177(2) 0.14(3) Uani 0.50 1 d PDU A 2
Cl9 Cl 0.8033(17) 0.4323(8) 0.3843(11) 0.139(12) Uani 1 1 d DU . .
C909 C 0.740(6) 0.455(3) 0.381(4) 0.18(5) Uani 1 1 d DU . .
H90P H 0.7494 0.4706 0.4103 0.215 Uiso 1 1 calc R . .
H90Q H 0.7261 0.4701 0.3520 0.215 Uiso 1 1 calc R . .
C910 C 0.689(6) 0.430(5) 0.380(5) 0.22(7) Uani 1 1 d DU . .
H91D H 0.6563 0.4443 0.3849 0.269 Uiso 1 1 calc R . .
H91E H 0.7041 0.4123 0.4061 0.269 Uiso 1 1 calc R . .
Cl10 Cl 0.660(2) 0.4081(19) 0.321(2) 0.29(3) Uani 1 1 d DU . .
Cl11 Cl 0.3497(13) 0.4022(8) 0.1762(11) 0.123(10) Uani 1 1 d DU . .
C811 C 0.392(6) 0.371(3) 0.156(5) 0.15(4) Uani 1 1 d DU . .
H81A H 0.3843 0.3746 0.1213 0.178 Uiso 1 1 calc R . .
H81B H 0.4364 0.3748 0.1746 0.178 Uiso 1 1 calc R . .
C812 C 0.377(7) 0.334(3) 0.164(6) 0.19(6) Uani 1 1 d DU . .
H81C H 0.3335 0.3298 0.1437 0.227 Uiso 1 1 calc R . .
H81D H 0.3814 0.3313 0.1987 0.227 Uiso 1 1 calc R . .
Cl12 Cl 0.4235(19) 0.3039(10) 0.1491(17) 0.187(17) Uani 1 1 d DU . .
Cl13 Cl 0.3109(18) 0.4037(9) 0.5971(13) 0.161(14) Uani 1 1 d DU . .
C813 C 0.323(8) 0.445(4) 0.614(5) 0.27(9) Uani 1 1 d DU . .
H81E H 0.3284 0.4594 0.5874 0.322 Uiso 1 1 calc R . .
H81F H 0.2872 0.4547 0.6196 0.322 Uiso 1 1 calc R . .
C814 C 0.380(7) 0.452(4) 0.661(6) 0.24(8) Uani 1 1 d DU . .
H81G H 0.4158 0.4388 0.6591 0.286 Uiso 1 1 calc R . .
H81H H 0.3725 0.4424 0.6901 0.286 Uiso 1 1 calc R . .
Cl14 Cl 0.3942(17) 0.5000(11) 0.6669(17) 0.194(18) Uani 1 1 d DU . .
Cl15 Cl 0.2621(18) 0.3073(10) 0.3811(19) 0.195(18) Uani 1 1 d DU . .
C815 C 0.248(6) 0.308(4) 0.435(5) 0.21(6) Uani 1 1 d DU . .
H81I H 0.2598 0.2851 0.4529 0.254 Uiso 1 1 calc R . .
H81J H 0.2703 0.3279 0.4565 0.254 Uiso 1 1 calc R . .
C816 C 0.175(7) 0.314(7) 0.418(6) 0.30(9) Uani 1 1 d DU . .
H81K H 0.1528 0.2940 0.3977 0.363 Uiso 1 1 calc R . .
H81L H 0.1631 0.3367 0.3990 0.363 Uiso 1 1 calc R . .
Cl16 Cl 0.158(3) 0.3173(13) 0.474(2) 0.26(2) Uani 1 1 d DU . .
O500 O 0.391(7) 0.797(4) 0.097(5) 0.12(4) Uani 0.50 1 d PDU . .
C500 C 0.446(10) 0.809(5) 0.137(7) 0.12(7) Uani 0.50 1 d PDU . .
O501 O 0.423(10) 0.828(3) 0.096(8) 0.22(11) Uani 0.50 1 d PDU . .
C501 C 0.370(13) 0.838(7) 0.109(10) 0.24(13) Uani 0.50 1 d PDU . .
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
_geom_angle_publ_flag
C2 C1 C6 122(8) . . ?
C1 C2 C3 121(8) . . ?
C4 C3 C2 119(8) . . ?
C3 C4 C5 122(8) . . ?
C3 C4 N7 116(8) . . ?
C5 C4 N7 122(7) . . ?
N10 C5 C4 123(7) . . ?
N10 C5 C6 121(7) . . ?
C4 C5 C6 116(7) . . ?
C1 C6 C13 125(8) . . ?
C1 C6 C5 119(8) . . ?
C13 C6 C5 116(7) . . ?
O8 N7 O9 121(7) . . ?
O8 N7 C4 117(7) . . ?
O9 N7 C4 121(7) . . ?
C11 N10 C5 119(7) . . ?
N10 C11 C12 125(8) . . ?
N10 C11 C19 118(7) . . ?
C12 C11 C19 118(7) . . ?
C13 C12 C11 119(8) . . ?
O14 C13 C12 127(8) . . ?
O14 C13 C6 113(7) . . ?
C12 C13 C6 120(7) . . ?
C13 O14 C15 118(6) . . ?
O14 C15 C16 106(7) . . ?
C15 C16 C18 111(7) . . ?
C15 C16 C17 111(8) . . ?
C18 C16 C17 111(8) . . ?
O20 C19 N21 127(8) . . ?
O20 C19 C11 122(7) . . ?
N21 C19 C11 111(7) . . ?
C19 N21 C22 127(6) . . ?
C23 C22 N21 125(7) . . ?
C23 C22 C27 121(7) . . ?
N21 C22 C27 114(6) . . ?
C22 C23 C24 120(7) . . ?
C25 C24 C23 120(7) . . ?
C24 C25 C26 121(7) . . ?
C25 C26 C31 123(6) . . ?
C25 C26 C27 120(6) . . ?
C31 C26 C27 117(6) . . ?
N28 C27 C22 119(6) . . ?
N28 C27 C26 123(6) . . ?
C22 C27 C26 118(6) . . ?
C29 N28 C27 117(6) . . ?
N28 C29 C30 126(6) . . ?
N28 C29 C37 119(6) . . ?
C30 C29 C37 116(6) . . ?
C31 C30 C29 119(6) . . ?
O32 C31 C30 126(6) . . ?
O32 C31 C26 115(6) . . ?
C30 C31 C26 118(6) . . ?
C31 O32 C33 117(5) . . ?
O32 C33 C34 109(5) . . ?
C35 C34 C33 112(6) . . ?
C35 C34 C36 110(6) . . ?
C33 C34 C36 109(6) . . ?
O38 C37 N39 124(6) . . ?
O38 C37 C29 120(6) . . ?
N39 C37 C29 115(6) . . ?
C37 N39 C40 129(6) . . ?
N41 C40 N39 114(6) . . ?
N41 C40 C45 123(6) . . ?
N39 C40 C45 122(6) . . ?
C42 N41 C40 119(5) . . ?
N41 C42 C43 123(6) . . ?
N41 C42 N46 117(5) . . ?
C43 C42 N46 120(6) . . ?
C44 C43 C42 117(6) . . ?
C43 C44 C45 121(6) . . ?
C44 C45 C40 116(6) . . ?
C47 N46 C42 124(5) . . ?
O48 C47 N46 125(7) . . ?
O48 C47 C49 120(6) . . ?
N46 C47 C49 115(6) . . ?
N50 C49 C54 123(7) . . ?
N50 C49 C47 120(6) . . ?
C54 C49 C47 116(6) . . ?
C49 N50 C51 118(6) . . ?
N50 C51 C52 122(6) . . ?
N50 C51 C55 118(6) . . ?
C52 C51 C55 120(7) . . ?
C53 C52 C51 120(7) . . ?
C52 C53 C54 118(7) . . ?
C49 C54 C53 119(7) . . ?
O56 C55 N57 125(6) . . ?
O56 C55 C51 120(7) . . ?
N57 C55 C51 115(6) . . ?
C55 N57 C58 127(6) . . ?
N59 C58 N57 113(6) . . ?
N59 C58 C63 122(6) . . ?
N57 C58 C63 125(6) . . ?
C60 N59 C58 119(6) . . ?
N59 C60 C61 122(6) . . ?
N59 C60 N64 113(6) . . ?
C61 C60 N64 125(6) . . ?
C60 C61 C62 118(7) . . ?
C63 C62 C61 123(7) . . ?
C62 C63 C58 116(7) . . ?
C65 N64 C60 128(5) . . ?
O66 C65 N64 126(6) . . ?
O66 C65 C67 122(6) . . ?
N64 C65 C67 113(6) . . ?
N68 C67 C72 126(6) . . ?
N68 C67 C65 115(6) . . ?
C72 C67 C65 119(6) . . ?
C67 N68 C69 116(5) . . ?
N68 C69 C81 118(6) . . ?
N68 C69 C70 121(6) . . ?
C81 C69 C70 121(6) . . ?
C78 C70 C71 124(6) . . ?
C78 C70 C69 118(6) . . ?
C71 C70 C69 118(6) . . ?
O73 C71 C72 127(6) . . ?
O73 C71 C70 115(6) . . ?
C72 C71 C70 119(6) . . ?
C71 C72 C67 119(6) . . ?
C71 O73 C74 117(5) . . ?
O73 C74 C75 108(5) . . ?
C77 C75 C76 111(6) . . ?
C77 C75 C74 113(6) . . ?
C76 C75 C74 107(6) . . ?
C79 C78 C70 122(6) . . ?
C78 C79 C80 120(6) . . ?
C78 C79 C86 123(6) . . ?
C80 C79 C86 116(6) . . ?
N83 C80 C81 118(5) . . ?
N83 C80 C79 122(6) . . ?
C81 C80 C79 120(6) . . ?
C80 C81 C69 118(6) . . ?
C80 C81 C82 121(5) . . ?
C69 C81 C82 120(6) . . ?
C84 N83 C80 119(5) . . ?
N83 C84 C85 125(6) . . ?
N83 C84 C92 117(6) . . ?
C85 C84 C92 118(6) . . ?
C86 C85 C84 118(6) . . ?
O87 C86 C85 127(6) . . ?
O87 C86 C79 113(6) . . ?
C85 C86 C79 120(6) . . ?
C86 O87 C88 118(5) . . ?
O87 C88 C89 107(6) . . ?
C88 C89 C90 112(7) . . ?
C88 C89 C91 112(7) . . ?
C90 C89 C91 109(7) . . ?
O93 C92 N94 126(6) . . ?
O93 C92 C84 124(6) . . ?
N94 C92 C84 110(6) . . ?
C92 N94 C95 129(6) . . ?
N96 C95 C100 123(6) . . ?
N96 C95 N94 112(5) . . ?
C100 C95 N94 126(6) . . ?
C97 N96 C95 119(6) . . ?
N96 C97 C98 123(7) . . ?
N96 C97 N101 112(6) . . ?
C98 C97 N101 124(6) . . ?
C97 C98 C99 118(6) . . ?
C98 C99 C100 120(7) . . ?
C95 C100 C99 118(7) . . ?
C102 N101 C97 127(6) . . ?
O103 C102 N101 125(8) . . ?
O103 C102 C104 122(7) . . ?
N101 C102 C104 113(7) . . ?
N106 C104 C109 122(8) . . ?
N106 C104 C102 122(7) . . ?
C109 C104 C102 116(8) . . ?
C106 N106 C104 119(8) . . ?
N106 C106 C107 121(10) . . ?
N106 C106 C110 120(9) . . ?
C107 C106 C110 119(9) . . ?
C108 C107 C106 121(10) . . ?
C107 C108 C109 119(10) . . ?
C108 C109 C104 119(10) . . ?
O111 C110 N112 124(10) . . ?
O111 C110 C106 120(10) . . ?
N112 C110 C106 117(8) . . ?
C110 N112 C113 127(9) . . ?
N114 C113 N112 115(8) . . ?
N114 C113 C118 124(10) . . ?
N112 C113 C118 121(10) . . ?
C113 N114 C115 118(9) . . ?
N114 C115 N119 113(9) . . ?
N114 C115 C116 120(10) . . ?
N119 C115 C116 127(10) . . ?
C117 C116 C115 117(10) . . ?
C116 C117 C118 126(10) . . ?
C117 C118 C113 114(10) . . ?
C120 N119 C115 128(10) . . ?
O121 C120 N119 122(10) . . ?
O121 C120 C122 120(10) . . ?
N119 C120 C122 118(10) . . ?
N123 C122 C127 124(10) . . ?
N123 C122 C120 118(9) . . ?
C127 C122 C120 118(10) . . ?
C124 N123 C122 117(9) . . ?
N123 C124 C136 118(8) . . ?
N123 C124 C125 123(10) . . ?
C136 C124 C125 119(10) . . ?
C133 C125 C126 122(10) . . ?
C133 C125 C124 121(10) . . ?
C126 C125 C124 117(10) . . ?
C127 C126 O128 129(10) . . ?
C127 C126 C125 118(10) . . ?
O128 C126 C125 113(10) . . ?
C126 C127 C122 121(10) . . ?
C126 O128 C129 116(10) . . ?
O128 C129 C130 113(10) . . ?
C129 C130 C131 108(10) . . ?
C129 C130 C132 111(10) . . ?
C131 C130 C132 114(10) . . ?
C125 C133 C134 120(10) . . ?
C135 C134 C133 119(10) . . ?
C136 C135 C134 118(10) . . ?
C124 C136 C135 122(9) . . ?
C124 C136 N137 115(8) . . ?
C135 C136 N137 123(9) . . ?
C138 N137 C136 127(7) . . ?
O139 C138 N137 126(7) . . ?
O139 C138 C140 119(8) . . ?
N137 C138 C140 114(7) . . ?
N141 C140 C145 125(7) . . ?
N141 C140 C138 117(7) . . ?
C145 C140 C138 118(7) . . ?
C140 N141 C142 117(6) . . ?
N141 C142 C143 123(6) . . ?
N141 C142 C154 122(6) . . ?
C143 C142 C154 115(6) . . ?
C151 C143 C142 120(6) . . ?
C151 C143 C144 123(6) . . ?
C142 C143 C144 117(6) . . ?
O146 C144 C145 126(7) . . ?
O146 C144 C143 115(7) . . ?
C145 C144 C143 119(7) . . ?
C144 C145 C140 119(7) . . ?
C144 O146 C147 119(6) . . ?
O146 C147 C148 108(7) . . ?
C150 C148 C147 111(8) . . ?
C150 C148 C149 110(8) . . ?
C147 C148 C149 108(8) . . ?
C152 C151 C143 122(6) . . ?
C151 C152 C153 119(7) . . ?
C154 C153 C152 119(7) . . ?
C153 C154 C142 124(6) . . ?
C153 C154 N155 116(6) . . ?
C142 C154 N155 120(6) . . ?
O157 N155 O156 125(6) . . ?
O157 N155 C154 116(6) . . ?
O156 N155 C154 118(6) . . ?
C202 C201 C206 121(6) . . ?
C201 C202 C203 120(7) . . ?
C204 C203 C202 120(7) . . ?
C203 C204 C205 123(6) . . ?
C203 C204 N207 117(6) . . ?
C205 C204 N207 121(6) . . ?
N210 C205 C206 123(6) . . ?
N210 C205 C204 121(6) . . ?
C206 C205 C204 116(6) . . ?
C201 C206 C205 121(6) . . ?
C201 C206 C213 122(6) . . ?
C205 C206 C213 117(6) . . ?
O208 N207 O209 124(6) . . ?
O208 N207 C204 118(6) . . ?
O209 N207 C204 118(5) . . ?
C211 N210 C205 117(6) . . ?
N210 C211 C212 125(7) . . ?
N210 C211 C219 116(6) . . ?
C212 C211 C219 119(7) . . ?
C213 C212 C211 119(7) . . ?
O214 C213 C212 128(7) . . ?
O214 C213 C206 114(6) . . ?
C212 C213 C206 118(6) . . ?
C213 O214 C215 116(6) . . ?
O214 C215 C216 105(6) . . ?
C217 C216 C215 113(7) . . ?
C217 C216 C218 111(7) . . ?
C215 C216 C218 107(8) . . ?
O220 C219 N221 124(7) . . ?
O220 C219 C211 121(7) . . ?
N221 C219 C211 115(7) . . ?
C219 N221 C222 130(6) . . ?
C223 C222 N221 123(7) . . ?
C223 C222 C227 120(7) . . ?
N221 C222 C227 117(6) . . ?
C222 C223 C224 118(7) . . ?
C225 C224 C223 124(7) . . ?
C224 C225 C226 119(7) . . ?
C225 C226 C227 119(7) . . ?
C225 C226 C231 123(7) . . ?
C227 C226 C231 117(7) . . ?
N228 C227 C226 123(7) . . ?
N228 C227 C222 118(6) . . ?
C226 C227 C222 119(7) . . ?
C229 N228 C227 116(6) . . ?
N228 C229 C230 125(7) . . ?
N228 C229 C237 117(6) . . ?
C230 C229 C237 118(6) . . ?
C231 C230 C229 118(7) . . ?
O232 C231 C230 124(7) . . ?
O232 C231 C226 116(7) . . ?
C230 C231 C226 120(7) . . ?
C231 O232 C233 122(6) . . ?
O232 C233 C234 107(6) . . ?
C235 C234 C236 111(8) . . ?
C235 C234 C233 110(7) . . ?
C236 C234 C233 110(7) . . ?
O238 C237 N239 126(7) . . ?
O238 C237 C229 120(7) . . ?
N239 C237 C229 115(6) . . ?
C237 N239 C240 127(6) . . ?
N241 C240 C245 124(7) . . ?
N241 C240 N239 113(6) . . ?
C245 C240 N239 123(7) . . ?
C242 N241 C240 116(6) . . ?
N241 C242 C243 125(7) . . ?
N241 C242 N246 113(6) . . ?
C243 C242 N246 123(7) . . ?
C242 C243 C244 117(7) . . ?
C245 C244 C243 119(7) . . ?
C240 C245 C244 119(7) . . ?
C247 N246 C242 125(6) . . ?
O248 C247 N246 124(7) . . ?
O248 C247 C249 120(7) . . ?
N246 C247 C249 115(6) . . ?
N250 C249 C254 124(7) . . ?
N250 C249 C247 120(6) . . ?
C254 C249 C247 116(7) . . ?
C249 N250 C251 116(6) . . ?
N250 C251 C252 124(7) . . ?
N250 C251 C255 120(7) . . ?
C252 C251 C255 116(7) . . ?
C253 C252 C251 118(8) . . ?
C252 C253 C254 119(8) . . ?
C253 C254 C249 119(8) . . ?
O256 C255 N257 124(7) . . ?
O256 C255 C251 122(7) . . ?
N257 C255 C251 114(7) . . ?
C255 N257 C258 128(6) . . ?
N259 C258 C263 125(7) . . ?
N259 C258 N257 111(6) . . ?
C263 C258 N257 123(6) . . ?
C258 N259 C260 118(6) . . ?
N259 C260 N264 113(6) . . ?
N259 C260 C261 122(6) . . ?
N264 C260 C261 124(6) . . ?
C262 C261 C260 118(6) . . ?
C263 C262 C261 120(7) . . ?
C262 C263 C258 117(7) . . ?
C265 N264 C260 130(6) . . ?
O266 C265 N264 126(6) . . ?
O266 C265 C267 122(6) . . ?
N264 C265 C267 113(6) . . ?
N268 C267 C272 126(6) . . ?
N268 C267 C265 115(6) . . ?
C272 C267 C265 119(6) . . ?
C267 N268 C269 116(5) . . ?
N268 C269 C270 123(6) . . ?
N268 C269 C281 117(6) . . ?
C270 C269 C281 120(6) . . ?
C278 C270 C269 121(6) . . ?
C278 C270 C271 123(6) . . ?
C269 C270 C271 116(6) . . ?
C272 C271 O273 127(6) . . ?
C272 C271 C270 120(6) . . ?
O273 C271 C270 113(6) . . ?
C271 C272 C267 118(6) . . ?
C271 O273 C274 118(5) . . ?
O273 C274 C275 109(6) . . ?
C274 C275 C277 107(8) . . ?
C274 C275 C276 112(7) . . ?
C277 C275 C276 110(9) . . ?
C279 C278 C270 120(6) . . ?
C278 C279 C280 120(6) . . ?
C278 C279 C286 123(6) . . ?
C280 C279 C286 117(6) . . ?
N283 C280 C281 118(6) . . ?
N283 C280 C279 122(6) . . ?
C281 C280 C279 121(6) . . ?
C280 C281 C269 118(6) . . ?
C280 C281 C282 121(5) . . ?
C269 C281 C282 121(5) . . ?
C284 N283 C280 116(5) . . ?
N283 C284 C285 127(6) . . ?
N283 C284 C292 115(6) . . ?
C285 C284 C292 118(6) . . ?
C286 C285 C284 119(6) . . ?
C285 C286 O287 127(6) . . ?
C285 C286 C279 120(6) . . ?
O287 C286 C279 113(6) . . ?
C286 O287 C288 116(5) . . ?
O287 C288 C289 111(5) . . ?
C290 C289 C291 113(6) . . ?
C290 C289 C288 111(6) . . ?
C291 C289 C288 108(6) . . ?
O293 C292 N294 124(6) . . ?
O293 C292 C284 121(6) . . ?
N294 C292 C284 114(6) . . ?
C292 N294 C295 128(6) . . ?
N296 C295 N294 114(6) . . ?
N296 C295 C300 123(6) . . ?
N294 C295 C300 123(6) . . ?
C297 N296 C295 118(6) . . ?
N296 C297 N301 113(6) . . ?
N296 C297 C298 123(7) . . ?
N301 C297 C298 124(7) . . ?
C299 C298 C297 118(7) . . ?
C300 C299 C298 118(7) . . ?
C299 C300 C295 119(7) . . ?
C302 N301 C297 127(6) . . ?
O303 C302 N301 127(7) . . ?
O303 C302 C304 120(7) . . ?
N301 C302 C304 114(6) . . ?
N305 C304 C309 125(7) . . ?
N305 C304 C302 118(6) . . ?
C309 C304 C302 117(7) . . ?
C306 N305 C304 116(6) . . ?
N305 C306 C307 122(7) . . ?
N305 C306 C310 120(6) . . ?
C307 C306 C310 118(7) . . ?
C308 C307 C306 121(7) . . ?
C307 C308 C309 119(7) . . ?
C308 C309 C304 117(7) . . ?
O311 C310 N212 123(7) . . ?
O311 C310 C306 120(7) . . ?
N212 C310 C306 116(6) . . ?
C310 N212 C313 126(6) . . ?
N314 C313 C318 124(6) . . ?
N314 C313 N212 115(6) . . ?
C318 C313 N212 121(6) . . ?
C313 N314 C315 117(6) . . ?
N314 C315 C316 125(6) . . ?
N314 C315 N319 113(5) . . ?
C316 C315 N319 122(6) . . ?
C317 C316 C315 116(6) . . ?
C318 C317 C316 121(6) . . ?
C317 C318 C313 117(6) . . ?
C320 N319 C315 129(6) . . ?
O321 C320 N319 124(6) . . ?
O321 C320 C322 124(6) . . ?
N319 C320 C322 112(6) . . ?
N323 C322 C327 125(6) . . ?
N323 C322 C320 119(6) . . ?
C327 C322 C320 116(6) . . ?
C322 N323 C324 118(5) . . ?
N323 C324 C336 118(6) . . ?
N323 C324 C325 123(6) . . ?
C336 C324 C325 119(6) . . ?
C333 C325 C324 120(7) . . ?
C333 C325 C326 124(6) . . ?
C324 C325 C326 116(6) . . ?
O328 C326 C327 125(7) . . ?
O328 C326 C325 115(6) . . ?
C327 C326 C325 120(6) . . ?
C326 C327 C322 118(6) . . ?
C326 O328 C329 117(5) . . ?
O328 C329 C330 110(6) . . ?
C332 C330 C329 112(7) . . ?
C332 C330 C331 110(8) . . ?
C329 C330 C331 109(7) . . ?
C334 C333 C325 119(7) . . ?
C333 C334 C335 123(7) . . ?
C336 C335 C334 119(7) . . ?
C335 C336 C324 120(6) . . ?
C335 C336 N337 124(6) . . ?
C324 C336 N337 115(6) . . ?
C338 N337 C336 131(6) . . ?
O339 C338 N337 125(7) . . ?
O339 C338 C340 123(7) . . ?
N337 C338 C340 112(6) . . ?
N341 C340 C345 127(7) . . ?
N341 C340 C338 115(6) . . ?
C345 C340 C338 118(6) . . ?
C340 N341 C342 116(6) . . ?
C343 C342 N341 123(7) . . ?
C343 C342 C354 116(7) . . ?
N341 C342 C354 121(6) . . ?
C342 C343 C351 119(7) . . ?
C342 C343 C344 118(7) . . ?
C351 C343 C344 123(7) . . ?
O346 C344 C345 127(7) . . ?
O346 C344 C343 114(7) . . ?
C345 C344 C343 119(7) . . ?
C344 C345 C340 118(7) . . ?
C344 O346 C347 116(6) . . ?
O346 C347 C348 107(6) . . ?
C350 C348 C347 108(7) . . ?
C350 C348 C349 111(7) . . ?
C347 C348 C349 110(7) . . ?
C352 C351 C343 122(8) . . ?
C351 C352 C353 121(8) . . ?
C354 C353 C352 119(8) . . ?
C353 C354 C342 123(7) . . ?
C353 C354 N355 115(7) . . ?
C342 C354 N355 122(7) . . ?
O357 N355 O356 124(7) . . ?
O357 N355 C354 118(6) . . ?
O356 N355 C354 117(6) . . ?
C902 C901 Cl1 119(8) . . ?
C901 C902 Cl2 111(9) . . ?
C904 C903 Cl3 112(5) . . ?
C903 C904 Cl4 113(5) . . ?
C906 C905 Cl5 108(6) . . ?
C905 C906 Cl6 109(6) . . ?
C94' C93 C94 26(10) . . ?
C94' C93 Cl7 103(10) . . ?
C94 C93 Cl7 121(10) . . ?
C93 C94 Cl8 119(10) . . ?
C93 C94' Cl8' 109(10) . . ?
C910 C909 Cl9 113(10) . . ?
C909 C910 Cl10 109(9) . . ?
C812 C811 Cl11 111(8) . . ?
C811 C812 Cl12 110(9) . . ?
C814 C813 Cl13 115(10) . . ?
C813 C814 Cl14 107(10) . . ?
C816 C815 Cl15 105(9) . . ?
C815 C816 Cl16 107(10) . . ?
C501 O500 C500 78(10) . . ?
O500 C500 C501 56(10) . . ?
O500 C500 O501 60(10) . . ?
C501 C500 O501 48(10) . . ?
C501 O501 C500 91(10) . . ?
O500 C501 O501 52(10) . . ?
O500 C501 C500 46(8) . . ?
O501 C501 C500 41(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.35(10) . ?
C1 C6 1.37(9) . ?
C2 C3 1.41(10) . ?
C3 C4 1.34(9) . ?
C4 C5 1.42(10) . ?
C4 N7 1.48(9) . ?
C5 N10 1.38(8) . ?
C5 C6 1.47(9) . ?
C6 C13 1.42(10) . ?
N7 O8 1.21(7) . ?
N7 O9 1.21(7) . ?
N10 C11 1.30(8) . ?
C11 C12 1.41(9) . ?
C11 C19 1.49(10) . ?
C12 C13 1.36(9) . ?
C13 O14 1.35(8) . ?
O14 C15 1.46(9) . ?
C15 C16 1.48(10) . ?
C16 C18 1.51(10) . ?
C16 C17 1.49(11) . ?
C19 O20 1.21(8) . ?
C19 N21 1.35(8) . ?
N21 C22 1.41(8) . ?
C22 C23 1.35(9) . ?
C22 C27 1.43(9) . ?
C23 C24 1.44(9) . ?
C24 C25 1.35(9) . ?
C25 C26 1.40(8) . ?
C26 C31 1.44(9) . ?
C26 C27 1.43(8) . ?
C27 N28 1.36(7) . ?
N28 C29 1.31(7) . ?
C29 C30 1.39(8) . ?
C29 C37 1.52(9) . ?
C30 C31 1.38(8) . ?
C31 O32 1.34(7) . ?
O32 C33 1.42(7) . ?
C33 C34 1.51(8) . ?
C34 C35 1.53(9) . ?
C34 C36 1.54(9) . ?
C37 O38 1.22(7) . ?
C37 N39 1.35(7) . ?
N39 C40 1.39(7) . ?
C40 N41 1.32(7) . ?
C40 C45 1.41(8) . ?
N41 C42 1.31(7) . ?
C42 C43 1.41(8) . ?
C42 N46 1.42(7) . ?
C43 C44 1.36(8) . ?
C44 C45 1.38(8) . ?
N46 C47 1.36(7) . ?
C47 O48 1.21(7) . ?
C47 C49 1.51(9) . ?
C49 N50 1.32(8) . ?
C49 C54 1.38(8) . ?
N50 C51 1.36(8) . ?
C51 C52 1.37(9) . ?
C51 C55 1.49(9) . ?
C52 C53 1.36(9) . ?
C53 C54 1.40(9) . ?
C55 O56 1.22(7) . ?
C55 N57 1.36(8) . ?
N57 C58 1.37(7) . ?
C58 N59 1.35(7) . ?
C58 C63 1.42(8) . ?
N59 C60 1.34(7) . ?
C60 C61 1.37(8) . ?
C60 N64 1.39(7) . ?
C61 C62 1.37(9) . ?
C62 C63 1.36(9) . ?
N64 C65 1.35(7) . ?
C65 O66 1.21(7) . ?
C65 C67 1.52(8) . ?
C67 N68 1.31(7) . ?
C67 C72 1.41(8) . ?
N68 C69 1.40(7) . ?
C69 C81 1.41(8) . ?
C69 C70 1.45(8) . ?
C70 C78 1.38(8) . ?
C70 C71 1.44(8) . ?
C71 O73 1.34(7) . ?
C71 C72 1.36(8) . ?
O73 C74 1.44(7) . ?
C74 C75 1.53(8) . ?
C75 C77 1.48(9) . ?
C75 C76 1.52(9) . ?
C78 C79 1.37(8) . ?
C79 C80 1.43(8) . ?
C79 C86 1.46(8) . ?
C80 N83 1.37(7) . ?
C80 C81 1.40(8) . ?
C81 C82 1.50(8) . ?
N83 C84 1.30(7) . ?
C84 C85 1.44(8) . ?
C84 C92 1.51(9) . ?
C85 C86 1.35(8) . ?
C86 O87 1.33(7) . ?
O87 C88 1.44(7) . ?
C88 C89 1.51(9) . ?
C89 C90 1.53(10) . ?
C89 C91 1.54(10) . ?
C92 O93 1.21(7) . ?
C92 N94 1.36(7) . ?
N94 C95 1.40(7) . ?
C95 N96 1.37(7) . ?
C95 C100 1.38(8) . ?
N96 C97 1.32(7) . ?
C97 C98 1.39(9) . ?
C97 N101 1.39(8) . ?
C98 C99 1.41(9) . ?
C99 C100 1.39(9) . ?
N101 C102 1.38(8) . ?
C102 O103 1.21(8) . ?
C102 C104 1.50(11) . ?
C104 N106 1.38(10) . ?
C104 C109 1.41(10) . ?
N106 C106 1.31(9) . ?
C106 C107 1.44(12) . ?
C106 C110 1.51(13) . ?
C107 C108 1.33(13) . ?
C108 C109 1.38(12) . ?
C110 O111 1.24(9) . ?
C110 N112 1.36(11) . ?
N112 C113 1.37(11) . ?
C113 N114 1.34(10) . ?
C113 C118 1.37(11) . ?
N114 C115 1.35(10) . ?
C115 N119 1.40(11) . ?
C115 C116 1.40(12) . ?
C116 C117 1.30(14) . ?
C117 C118 1.37(14) . ?
N119 C120 1.32(12) . ?
C120 O121 1.25(11) . ?
C120 C122 1.49(14) . ?
C122 N123 1.36(11) . ?
C122 C127 1.36(12) . ?
N123 C124 1.32(11) . ?
C124 C136 1.42(12) . ?
C124 C125 1.42(11) . ?
C125 C133 1.36(15) . ?
C125 C126 1.44(16) . ?
C126 C127 1.33(16) . ?
C126 O128 1.39(12) . ?
O128 C129 1.47(15) . ?
C129 C130 1.48(15) . ?
C130 C131 1.6(2) . ?
C130 C132 1.6(2) . ?
C133 C134 1.45(15) . ?
C134 C135 1.42(12) . ?
C135 C136 1.42(11) . ?
C136 N137 1.41(9) . ?
N137 C138 1.35(9) . ?
C138 O139 1.23(8) . ?
C138 C140 1.52(10) . ?
C140 N141 1.34(8) . ?
C140 C145 1.39(9) . ?
N141 C142 1.35(7) . ?
C142 C143 1.42(8) . ?
C142 C154 1.42(8) . ?
C143 C151 1.41(9) . ?
C143 C144 1.45(9) . ?
C144 O146 1.34(7) . ?
C144 C145 1.37(9) . ?
O146 C147 1.44(8) . ?
C147 C148 1.49(11) . ?
C148 C150 1.50(12) . ?
C148 C149 1.57(11) . ?
C151 C152 1.35(8) . ?
C152 C153 1.41(8) . ?
C153 C154 1.35(8) . ?
C154 N155 1.49(8) . ?
N155 O157 1.23(6) . ?
N155 O156 1.23(6) . ?
C201 C202 1.36(9) . ?
C201 C206 1.41(9) . ?
C202 C203 1.42(9) . ?
C203 C204 1.37(8) . ?
C204 C205 1.43(8) . ?
C204 N207 1.46(7) . ?
C205 N210 1.35(7) . ?
C205 C206 1.44(8) . ?
C206 C213 1.45(9) . ?
N207 O208 1.22(6) . ?
N207 O209 1.23(6) . ?
N210 C211 1.34(8) . ?
C211 C212 1.39(9) . ?
C211 C219 1.48(9) . ?
C212 C213 1.37(9) . ?
C213 O214 1.34(7) . ?
O214 C215 1.44(8) . ?
C215 C216 1.54(10) . ?
C216 C217 1.54(11) . ?
C216 C218 1.58(11) . ?
C219 O220 1.22(7) . ?
C219 N221 1.33(8) . ?
N221 C222 1.39(8) . ?
C222 C223 1.37(9) . ?
C222 C227 1.42(9) . ?
C223 C224 1.40(9) . ?
C224 C225 1.35(9) . ?
C225 C226 1.41(9) . ?
C226 C227 1.41(9) . ?
C226 C231 1.40(9) . ?
C227 N228 1.39(8) . ?
N228 C229 1.33(8) . ?
C229 C230 1.39(9) . ?
C229 C237 1.51(9) . ?
C230 C231 1.38(9) . ?
C231 O232 1.35(8) . ?
O232 C233 1.40(8) . ?
C233 C234 1.55(9) . ?
C234 C235 1.45(10) . ?
C234 C236 1.53(11) . ?
C237 O238 1.21(7) . ?
C237 N239 1.35(8) . ?
N239 C240 1.43(8) . ?
C240 N241 1.34(8) . ?
C240 C245 1.37(9) . ?
N241 C242 1.35(8) . ?
C242 C243 1.36(9) . ?
C242 N246 1.40(8) . ?
C243 C244 1.40(9) . ?
C244 C245 1.35(9) . ?
N246 C247 1.39(8) . ?
C247 O248 1.21(7) . ?
C247 C249 1.52(10) . ?
C249 N250 1.34(8) . ?
C249 C254 1.39(9) . ?
N250 C251 1.34(8) . ?
C251 C252 1.39(9) . ?
C251 C255 1.49(10) . ?
C252 C253 1.38(10) . ?
C253 C254 1.38(10) . ?
C255 O256 1.21(8) . ?
C255 N257 1.37(8) . ?
N257 C258 1.42(8) . ?
C258 N259 1.31(7) . ?
C258 C263 1.37(8) . ?
N259 C260 1.34(8) . ?
C260 N264 1.39(7) . ?
C260 C261 1.41(8) . ?
C261 C262 1.36(8) . ?
C262 C263 1.39(9) . ?
N264 C265 1.35(7) . ?
C265 O266 1.23(7) . ?
C265 C267 1.52(8) . ?
C267 N268 1.32(7) . ?
C267 C272 1.40(8) . ?
N268 C269 1.37(7) . ?
C269 C270 1.42(8) . ?
C269 C281 1.42(8) . ?
C270 C278 1.38(8) . ?
C270 C271 1.45(8) . ?
C271 C272 1.34(8) . ?
C271 O273 1.35(7) . ?
O273 C274 1.44(7) . ?
C274 C275 1.48(10) . ?
C275 C277 1.48(12) . ?
C275 C276 1.50(11) . ?
C278 C279 1.38(8) . ?
C279 C280 1.43(8) . ?
C279 C286 1.45(8) . ?
C280 N283 1.38(7) . ?
C280 C281 1.41(8) . ?
C281 C282 1.51(8) . ?
N283 C284 1.33(7) . ?
C284 C285 1.39(8) . ?
C284 C292 1.52(8) . ?
C285 C286 1.32(8) . ?
C286 O287 1.36(7) . ?
O287 C288 1.43(7) . ?
C288 C289 1.54(8) . ?
C289 C290 1.49(9) . ?
C289 C291 1.52(9) . ?
C292 O293 1.22(7) . ?
C292 N294 1.37(7) . ?
N294 C295 1.37(7) . ?
C295 N296 1.34(8) . ?
C295 C300 1.38(8) . ?
N296 C297 1.33(8) . ?
C297 N301 1.38(8) . ?
C297 C298 1.41(9) . ?
C298 C299 1.39(9) . ?
C299 C300 1.41(9) . ?
N301 C302 1.35(8) . ?
C302 O303 1.22(7) . ?
C302 C304 1.54(10) . ?
C304 N305 1.33(8) . ?
C304 C309 1.41(9) . ?
N305 C306 1.34(8) . ?
C306 C307 1.40(9) . ?
C306 C310 1.51(10) . ?
C307 C308 1.34(9) . ?
C308 C309 1.37(10) . ?
C310 O311 1.22(8) . ?
C310 N212 1.36(8) . ?
N212 C313 1.42(8) . ?
C313 N314 1.34(7) . ?
C313 C318 1.39(8) . ?
N314 C315 1.33(7) . ?
C315 C316 1.39(8) . ?
C315 N319 1.39(7) . ?
C316 C317 1.40(8) . ?
C317 C318 1.35(8) . ?
N319 C320 1.38(7) . ?
C320 O321 1.20(7) . ?
C320 C322 1.50(9) . ?
C322 N323 1.30(7) . ?
C322 C327 1.41(8) . ?
N323 C324 1.38(7) . ?
C324 C336 1.41(8) . ?
C324 C325 1.41(8) . ?
C325 C333 1.41(9) . ?
C325 C326 1.45(9) . ?
C326 O328 1.35(7) . ?
C326 C327 1.36(8) . ?
O328 C329 1.44(7) . ?
C329 C330 1.50(9) . ?
C330 C332 1.50(12) . ?
C330 C331 1.50(11) . ?
C333 C334 1.36(9) . ?
C334 C335 1.40(9) . ?
C335 C336 1.36(8) . ?
C336 N337 1.42(8) . ?
N337 C338 1.35(8) . ?
C338 O339 1.20(7) . ?
C338 C340 1.53(9) . ?
C340 N341 1.31(8) . ?
C340 C345 1.41(9) . ?
N341 C342 1.39(8) . ?
C342 C343 1.40(9) . ?
C342 C354 1.41(9) . ?
C343 C351 1.42(9) . ?
C343 C344 1.46(10) . ?
C344 O346 1.33(8) . ?
C344 C345 1.37(9) . ?
O346 C347 1.44(8) . ?
C347 C348 1.54(10) . ?
C348 C350 1.55(10) . ?
C348 C349 1.57(10) . ?
C351 C352 1.31(9) . ?
C352 C353 1.39(9) . ?
C353 C354 1.37(9) . ?
C354 N355 1.48(9) . ?
N355 O357 1.20(6) . ?
N355 O356 1.23(7) . ?
Cl1 C901 1.72(8) . ?
C901 C902 1.40(12) . ?
C902 Cl2 1.82(10) . ?
Cl3 C903 1.74(7) . ?
C903 C904 1.52(9) . ?
C904 Cl4 1.79(7) . ?
Cl5 C905 1.80(8) . ?
C905 C906 1.49(9) . ?
C906 Cl6 1.77(8) . ?
Cl7 C93 1.79(10) . ?
C93 C94' 1.56(16) . ?
C93 C94 1.40(14) . ?
C94 Cl8 1.72(15) . ?
C94' Cl8' 1.77(15) . ?
Cl9 C909 1.70(11) . ?
C909 C910 1.49(12) . ?
C910 Cl10 1.83(13) . ?
Cl11 C811 1.78(9) . ?
C811 C812 1.45(11) . ?
C812 Cl12 1.76(10) . ?
Cl13 C813 1.62(13) . ?
C813 C814 1.55(14) . ?
C814 Cl14 1.84(14) . ?
Cl15 C815 1.74(11) . ?
C815 C816 1.62(13) . ?
C816 Cl16 1.83(13) . ?
O500 C501 1.7(3) . ?
O500 C500 1.47(15) . ?
C500 C501 2.0(3) . ?
C500 O501 1.3(3) . ?
O501 C501 1.48(18) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 2(12) . . . . ?
C1 C2 C3 C4 0(11) . . . . ?
C2 C3 C4 C5 0(11) . . . . ?
C2 C3 C4 N7 -179(6) . . . . ?
C3 C4 C5 N10 178(6) . . . . ?
N7 C4 C5 N10 -2(10) . . . . ?
C3 C4 C5 C6 -2(10) . . . . ?
N7 C4 C5 C6 178(6) . . . . ?
C2 C1 C6 C13 176(7) . . . . ?
C2 C1 C6 C5 -3(11) . . . . ?
N10 C5 C6 C1 -177(6) . . . . ?
C4 C5 C6 C1 3(10) . . . . ?
N10 C5 C6 C13 4(9) . . . . ?
C4 C5 C6 C13 -176(6) . . . . ?
C3 C4 N7 O8 0(10) . . . . ?
C5 C4 N7 O8 -180(7) . . . . ?
C3 C4 N7 O9 178(7) . . . . ?
C5 C4 N7 O9 -1(10) . . . . ?
C4 C5 N10 C11 176(7) . . . . ?
C6 C5 N10 C11 -5(9) . . . . ?
C5 N10 C11 C12 2(11) . . . . ?
C5 N10 C11 C19 -180(6) . . . . ?
N10 C11 C12 C13 2(11) . . . . ?
C19 C11 C12 C13 -177(7) . . . . ?
C11 C12 C13 O14 178(7) . . . . ?
C11 C12 C13 C6 -2(10) . . . . ?
C1 C6 C13 O14 0(10) . . . . ?
C5 C6 C13 O14 179(5) . . . . ?
C1 C6 C13 C12 -180(7) . . . . ?
C5 C6 C13 C12 -1(10) . . . . ?
C12 C13 O14 C15 -5(10) . . . . ?
C6 C13 O14 C15 175(6) . . . . ?
C13 O14 C15 C16 -174(6) . . . . ?
O14 C15 C16 C18 66(9) . . . . ?
O14 C15 C16 C17 -170(7) . . . . ?
N10 C11 C19 O20 166(7) . . . . ?
C12 C11 C19 O20 -16(11) . . . . ?
N10 C11 C19 N21 -16(9) . . . . ?
C12 C11 C19 N21 163(6) . . . . ?
O20 C19 N21 C22 -4(12) . . . . ?
C11 C19 N21 C22 178(6) . . . . ?
C19 N21 C22 C23 -7(12) . . . . ?
C19 N21 C22 C27 175(6) . . . . ?
N21 C22 C23 C24 -175(7) . . . . ?
C27 C22 C23 C24 2(11) . . . . ?
C22 C23 C24 C25 -1(12) . . . . ?
C23 C24 C25 C26 0(11) . . . . ?
C24 C25 C26 C31 -178(7) . . . . ?
C24 C25 C26 C27 -1(11) . . . . ?
C23 C22 C27 N28 177(7) . . . . ?
N21 C22 C27 N28 -5(9) . . . . ?
C23 C22 C27 C26 -3(10) . . . . ?
N21 C22 C27 C26 175(6) . . . . ?
C25 C26 C27 N28 -178(6) . . . . ?
C31 C26 C27 N28 0(10) . . . . ?
C25 C26 C27 C22 2(10) . . . . ?
C31 C26 C27 C22 180(6) . . . . ?
C22 C27 N28 C29 -180(6) . . . . ?
C26 C27 N28 C29 0(9) . . . . ?
C27 N28 C29 C30 -1(10) . . . . ?
C27 N28 C29 C37 178(6) . . . . ?
N28 C29 C30 C31 1(11) . . . . ?
C37 C29 C30 C31 -177(6) . . . . ?
C29 C30 C31 O32 -180(6) . . . . ?
C29 C30 C31 C26 -1(10) . . . . ?
C25 C26 C31 O32 -3(10) . . . . ?
C27 C26 C31 O32 179(6) . . . . ?
C25 C26 C31 C30 178(6) . . . . ?
C27 C26 C31 C30 1(10) . . . . ?
C30 C31 O32 C33 -1(10) . . . . ?
C26 C31 O32 C33 -179(6) . . . . ?
C31 O32 C33 C34 -178(6) . . . . ?
O32 C33 C34 C35 62(8) . . . . ?
O32 C33 C34 C36 -176(6) . . . . ?
N28 C29 C37 O38 179(7) . . . . ?
C30 C29 C37 O38 -2(10) . . . . ?
N28 C29 C37 N39 -1(9) . . . . ?
C30 C29 C37 N39 178(6) . . . . ?
O38 C37 N39 C40 0(12) . . . . ?
C29 C37 N39 C40 180(6) . . . . ?
C37 N39 C40 N41 176(6) . . . . ?
C37 N39 C40 C45 -7(11) . . . . ?
N39 C40 N41 C42 179(6) . . . . ?
C45 C40 N41 C42 2(10) . . . . ?
C40 N41 C42 C43 -3(9) . . . . ?
C40 N41 C42 N46 -180(5) . . . . ?
N41 C42 C43 C44 4(10) . . . . ?
N46 C42 C43 C44 -179(6) . . . . ?
C42 C43 C44 C45 -4(10) . . . . ?
C43 C44 C45 C40 3(10) . . . . ?
N41 C40 C45 C44 -2(10) . . . . ?
N39 C40 C45 C44 -179(6) . . . . ?
N41 C42 N46 C47 143(6) . . . . ?
C43 C42 N46 C47 -34(9) . . . . ?
C42 N46 C47 O48 3(10) . . . . ?
C42 N46 C47 C49 -178(5) . . . . ?
O48 C47 C49 N50 166(6) . . . . ?
N46 C47 C49 N50 -12(9) . . . . ?
O48 C47 C49 C54 -11(10) . . . . ?
N46 C47 C49 C54 170(6) . . . . ?
C54 C49 N50 C51 -1(10) . . . . ?
C47 C49 N50 C51 -178(6) . . . . ?
C49 N50 C51 C52 1(10) . . . . ?
C49 N50 C51 C55 -179(6) . . . . ?
N50 C51 C52 C53 -2(12) . . . . ?
C55 C51 C52 C53 179(7) . . . . ?
C51 C52 C53 C54 2(12) . . . . ?
N50 C49 C54 C53 2(11) . . . . ?
C47 C49 C54 C53 179(6) . . . . ?
C52 C53 C54 C49 -2(11) . . . . ?
N50 C51 C55 O56 -178(6) . . . . ?
C52 C51 C55 O56 2(11) . . . . ?
N50 C51 C55 N57 4(9) . . . . ?
C52 C51 C55 N57 -177(6) . . . . ?
O56 C55 N57 C58 2(12) . . . . ?
C51 C55 N57 C58 -179(6) . . . . ?
C55 N57 C58 N59 177(6) . . . . ?
C55 N57 C58 C63 -1(11) . . . . ?
N57 C58 N59 C60 179(6) . . . . ?
C63 C58 N59 C60 -3(9) . . . . ?
C58 N59 C60 C61 2(9) . . . . ?
C58 N59 C60 N64 176(5) . . . . ?
N59 C60 C61 C62 -2(10) . . . . ?
N64 C60 C61 C62 -174(6) . . . . ?
C60 C61 C62 C63 1(11) . . . . ?
C61 C62 C63 C58 -2(11) . . . . ?
N59 C58 C63 C62 2(10) . . . . ?
N57 C58 C63 C62 -179(7) . . . . ?
N59 C60 N64 C65 155(6) . . . . ?
C61 C60 N64 C65 -32(10) . . . . ?
C60 N64 C65 O66 1(11) . . . . ?
C60 N64 C65 C67 -178(5) . . . . ?
O66 C65 C67 N68 170(6) . . . . ?
N64 C65 C67 N68 -11(8) . . . . ?
O66 C65 C67 C72 -10(9) . . . . ?
N64 C65 C67 C72 169(6) . . . . ?
C72 C67 N68 C69 -1(9) . . . . ?
C65 C67 N68 C69 179(5) . . . . ?
C67 N68 C69 C81 176(5) . . . . ?
C67 N68 C69 C70 -3(8) . . . . ?
N68 C69 C70 C78 -179(5) . . . . ?
C81 C69 C70 C78 2(9) . . . . ?
N68 C69 C70 C71 6(9) . . . . ?
C81 C69 C70 C71 -173(6) . . . . ?
C78 C70 C71 O73 0(9) . . . . ?
C69 C70 C71 O73 176(5) . . . . ?
C78 C70 C71 C72 180(6) . . . . ?
C69 C70 C71 C72 -5(9) . . . . ?
O73 C71 C72 C67 -179(6) . . . . ?
C70 C71 C72 C67 2(10) . . . . ?
N68 C67 C72 C71 2(10) . . . . ?
C65 C67 C72 C71 -178(6) . . . . ?
C72 C71 O73 C74 11(10) . . . . ?
C70 C71 O73 C74 -170(5) . . . . ?
C71 O73 C74 C75 176(6) . . . . ?
O73 C74 C75 C77 -55(8) . . . . ?
O73 C74 C75 C76 -178(6) . . . . ?
C71 C70 C78 C79 177(6) . . . . ?
C69 C70 C78 C79 2(9) . . . . ?
C70 C78 C79 C80 -5(9) . . . . ?
C70 C78 C79 C86 -179(6) . . . . ?
C78 C79 C80 N83 -178(6) . . . . ?
C86 C79 C80 N83 -3(9) . . . . ?
C78 C79 C80 C81 5(9) . . . . ?
C86 C79 C80 C81 179(6) . . . . ?
N83 C80 C81 C69 -179(5) . . . . ?
C79 C80 C81 C69 -1(9) . . . . ?
N83 C80 C81 C82 4(9) . . . . ?
C79 C80 C81 C82 -179(6) . . . . ?
N68 C69 C81 C80 179(5) . . . . ?
C70 C69 C81 C80 -2(9) . . . . ?
N68 C69 C81 C82 -4(9) . . . . ?
C70 C69 C81 C82 176(6) . . . . ?
C81 C80 N83 C84 179(6) . . . . ?
C79 C80 N83 C84 1(9) . . . . ?
C80 N83 C84 C85 1(9) . . . . ?
C80 N83 C84 C92 -180(5) . . . . ?
N83 C84 C85 C86 -1(10) . . . . ?
C92 C84 C85 C86 180(6) . . . . ?
C84 C85 C86 O87 179(6) . . . . ?
C84 C85 C86 C79 -2(9) . . . . ?
C78 C79 C86 O87 -3(9) . . . . ?
C80 C79 C86 O87 -177(5) . . . . ?
C78 C79 C86 C85 178(6) . . . . ?
C80 C79 C86 C85 3(9) . . . . ?
C85 C86 O87 C88 -9(10) . . . . ?
C79 C86 O87 C88 172(5) . . . . ?
C86 O87 C88 C89 178(6) . . . . ?
O87 C88 C89 C90 -64(8) . . . . ?
O87 C88 C89 C91 60(8) . . . . ?
N83 C84 C92 O93 176(6) . . . . ?
C85 C84 C92 O93 -4(9) . . . . ?
N83 C84 C92 N94 -5(8) . . . . ?
C85 C84 C92 N94 175(5) . . . . ?
O93 C92 N94 C95 -3(11) . . . . ?
C84 C92 N94 C95 178(5) . . . . ?
C92 N94 C95 N96 178(6) . . . . ?
C92 N94 C95 C100 -1(10) . . . . ?
C100 C95 N96 C97 -3(9) . . . . ?
N94 C95 N96 C97 178(5) . . . . ?
C95 N96 C97 C98 2(9) . . . . ?
C95 N96 C97 N101 -179(5) . . . . ?
N96 C97 C98 C99 -1(10) . . . . ?
N101 C97 C98 C99 -180(6) . . . . ?
C97 C98 C99 C100 1(10) . . . . ?
N96 C95 C100 C99 3(9) . . . . ?
N94 C95 C100 C99 -178(6) . . . . ?
C98 C99 C100 C95 -2(10) . . . . ?
N96 C97 N101 C102 172(6) . . . . ?
C98 C97 N101 C102 -9(11) . . . . ?
C97 N101 C102 O103 8(12) . . . . ?
C97 N101 C102 C104 -171(6) . . . . ?
O103 C102 C104 N106 167(7) . . . . ?
N101 C102 C104 N106 -14(10) . . . . ?
O103 C102 C104 C109 -16(11) . . . . ?
N101 C102 C104 C109 163(6) . . . . ?
C109 C104 N106 C106 0(11) . . . . ?
C102 C104 N106 C106 176(7) . . . . ?
C104 N106 C106 C107 -3(11) . . . . ?
C104 N106 C106 C110 171(7) . . . . ?
N106 C106 C107 C108 3(14) . . . . ?
C110 C106 C107 C108 -172(9) . . . . ?
C106 C107 C108 C109 1(15) . . . . ?
C107 C108 C109 C104 -4(14) . . . . ?
N106 C104 C109 C108 4(12) . . . . ?
C102 C104 C109 C108 -173(7) . . . . ?
N106 C106 C110 O111 175(7) . . . . ?
C107 C106 C110 O111 -11(11) . . . . ?
N106 C106 C110 N112 -7(11) . . . . ?
C107 C106 C110 N112 168(7) . . . . ?
O111 C110 N112 C113 9(13) . . . . ?
C106 C110 N112 C113 -169(7) . . . . ?
C110 N112 C113 N114 -178(7) . . . . ?
C110 N112 C113 C118 6(12) . . . . ?
N112 C113 N114 C115 -178(6) . . . . ?
C118 C113 N114 C115 -2(11) . . . . ?
C113 N114 C115 N119 -177(6) . . . . ?
C113 N114 C115 C116 4(11) . . . . ?
N114 C115 C116 C117 -3(13) . . . . ?
N119 C115 C116 C117 177(9) . . . . ?
C115 C116 C117 C118 1(16) . . . . ?
C116 C117 C118 C113 0(16) . . . . ?
N114 C113 C118 C117 0(13) . . . . ?
N112 C113 C118 C117 176(8) . . . . ?
N114 C115 N119 C120 166(8) . . . . ?
C116 C115 N119 C120 -14(14) . . . . ?
C115 N119 C120 O121 0(15) . . . . ?
C115 N119 C120 C122 180(8) . . . . ?
O121 C120 C122 N123 159(8) . . . . ?
N119 C120 C122 N123 -20(13) . . . . ?
O121 C120 C122 C127 -23(14) . . . . ?
N119 C120 C122 C127 158(8) . . . . ?
C127 C122 N123 C124 -1(13) . . . . ?
C120 C122 N123 C124 177(8) . . . . ?
C122 N123 C124 C136 174(7) . . . . ?
C122 N123 C124 C125 -5(12) . . . . ?
N123 C124 C125 C133 -176(9) . . . . ?
C136 C124 C125 C133 5(13) . . . . ?
N123 C124 C125 C126 7(13) . . . . ?
C136 C124 C125 C126 -171(8) . . . . ?
C133 C125 C126 C127 179(11) . . . . ?
C124 C125 C126 C127 -5(15) . . . . ?
C133 C125 C126 O128 0(15) . . . . ?
C124 C125 C126 O128 176(7) . . . . ?
O128 C126 C127 C122 179(9) . . . . ?
C125 C126 C127 C122 0(17) . . . . ?
N123 C122 C127 C126 3(16) . . . . ?
C120 C122 C127 C126 -175(11) . . . . ?
C127 C126 O128 C129 13(17) . . . . ?
C125 C126 O128 C129 -169(9) . . . . ?
C126 O128 C129 C130 -172(9) . . . . ?
O128 C129 C130 C131 -55(16) . . . . ?
O128 C129 C130 C132 179(9) . . . . ?
C126 C125 C133 C134 178(10) . . . . ?
C124 C125 C133 C134 2(16) . . . . ?
C125 C133 C134 C135 -7(16) . . . . ?
C133 C134 C135 C136 4(12) . . . . ?
N123 C124 C136 C135 173(7) . . . . ?
C125 C124 C136 C135 -8(11) . . . . ?
N123 C124 C136 N137 -8(10) . . . . ?
C125 C124 C136 N137 171(7) . . . . ?
C134 C135 C136 C124 3(11) . . . . ?
C134 C135 C136 N137 -176(7) . . . . ?
C124 C136 N137 C138 178(7) . . . . ?
C135 C136 N137 C138 -3(11) . . . . ?
C136 N137 C138 O139 -7(12) . . . . ?
C136 N137 C138 C140 173(6) . . . . ?
O139 C138 C140 N141 171(6) . . . . ?
N137 C138 C140 N141 -9(9) . . . . ?
O139 C138 C140 C145 -7(10) . . . . ?
N137 C138 C140 C145 173(6) . . . . ?
C145 C140 N141 C142 -3(10) . . . . ?
C138 C140 N141 C142 179(6) . . . . ?
C140 N141 C142 C143 0(10) . . . . ?
C140 N141 C142 C154 178(6) . . . . ?
N141 C142 C143 C151 -179(6) . . . . ?
C154 C142 C143 C151 3(9) . . . . ?
N141 C142 C143 C144 1(10) . . . . ?
C154 C142 C143 C144 -177(6) . . . . ?
C151 C143 C144 O146 -1(10) . . . . ?
C142 C143 C144 O146 178(6) . . . . ?
C151 C143 C144 C145 -179(6) . . . . ?
C142 C143 C144 C145 0(10) . . . . ?
O146 C144 C145 C140 179(6) . . . . ?
C143 C144 C145 C140 -2(10) . . . . ?
N141 C140 C145 C144 4(11) . . . . ?
C138 C140 C145 C144 -178(6) . . . . ?
C145 C144 O146 C147 3(11) . . . . ?
C143 C144 O146 C147 -175(6) . . . . ?
C144 O146 C147 C148 176(7) . . . . ?
O146 C147 C148 C150 71(10) . . . . ?
O146 C147 C148 C149 -169(7) . . . . ?
C142 C143 C151 C152 -2(10) . . . . ?
C144 C143 C151 C152 177(6) . . . . ?
C143 C151 C152 C153 -1(10) . . . . ?
C151 C152 C153 C154 4(10) . . . . ?
C152 C153 C154 C142 -3(10) . . . . ?
C152 C153 C154 N155 177(5) . . . . ?
N141 C142 C154 C153 -178(6) . . . . ?
C143 C142 C154 C153 0(10) . . . . ?
N141 C142 C154 N155 2(10) . . . . ?
C143 C142 C154 N155 180(6) . . . . ?
C153 C154 N155 O157 40(8) . . . . ?
C142 C154 N155 O157 -140(6) . . . . ?
C153 C154 N155 O156 -137(6) . . . . ?
C142 C154 N155 O156 43(8) . . . . ?
C206 C201 C202 C203 -2(11) . . . . ?
C201 C202 C203 C204 4(10) . . . . ?
C202 C203 C204 C205 -2(10) . . . . ?
C202 C203 C204 N207 178(6) . . . . ?
C203 C204 C205 N210 -179(6) . . . . ?
N207 C204 C205 N210 1(10) . . . . ?
C203 C204 C205 C206 -2(10) . . . . ?
N207 C204 C205 C206 179(6) . . . . ?
C202 C201 C206 C205 -2(10) . . . . ?
C202 C201 C206 C213 -180(6) . . . . ?
N210 C205 C206 C201 -179(6) . . . . ?
C204 C205 C206 C201 4(9) . . . . ?
N210 C205 C206 C213 -1(10) . . . . ?
C204 C205 C206 C213 -178(6) . . . . ?
C203 C204 N207 O208 -137(6) . . . . ?
C205 C204 N207 O208 43(9) . . . . ?
C203 C204 N207 O209 42(8) . . . . ?
C205 C204 N207 O209 -138(6) . . . . ?
C206 C205 N210 C211 2(10) . . . . ?
C204 C205 N210 C211 179(6) . . . . ?
C205 N210 C211 C212 -3(10) . . . . ?
C205 N210 C211 C219 177(6) . . . . ?
N210 C211 C212 C213 3(11) . . . . ?
C219 C211 C212 C213 -177(6) . . . . ?
C211 C212 C213 O214 -179(7) . . . . ?
C211 C212 C213 C206 -2(10) . . . . ?
C201 C206 C213 O214 -4(10) . . . . ?
C205 C206 C213 O214 178(6) . . . . ?
C201 C206 C213 C212 179(6) . . . . ?
C205 C206 C213 C212 1(10) . . . . ?
C212 C213 O214 C215 4(11) . . . . ?
C206 C213 O214 C215 -173(6) . . . . ?
C213 O214 C215 C216 174(6) . . . . ?
O214 C215 C216 C217 66(9) . . . . ?
O214 C215 C216 C218 -172(6) . . . . ?
N210 C211 C219 O220 173(6) . . . . ?
C212 C211 C219 O220 -7(11) . . . . ?
N210 C211 C219 N221 -8(10) . . . . ?
C212 C211 C219 N221 172(6) . . . . ?
O220 C219 N221 C222 -11(12) . . . . ?
C211 C219 N221 C222 170(6) . . . . ?
C219 N221 C222 C223 -4(11) . . . . ?
C219 N221 C222 C227 180(7) . . . . ?
N221 C222 C223 C224 -174(6) . . . . ?
C227 C222 C223 C224 2(10) . . . . ?
C222 C223 C224 C225 4(11) . . . . ?
C223 C224 C225 C226 -5(12) . . . . ?
C224 C225 C226 C227 1(11) . . . . ?
C224 C225 C226 C231 175(7) . . . . ?
C225 C226 C227 N228 -176(6) . . . . ?
C231 C226 C227 N228 9(10) . . . . ?
C225 C226 C227 C222 5(10) . . . . ?
C231 C226 C227 C222 -170(6) . . . . ?
C223 C222 C227 N228 175(6) . . . . ?
N221 C222 C227 N228 -9(9) . . . . ?
C223 C222 C227 C226 -6(10) . . . . ?
N221 C222 C227 C226 170(6) . . . . ?
C226 C227 N228 C229 -5(9) . . . . ?
C222 C227 N228 C229 174(6) . . . . ?
C227 N228 C229 C230 -2(9) . . . . ?
C227 N228 C229 C237 178(5) . . . . ?
N228 C229 C230 C231 3(10) . . . . ?
C237 C229 C230 C231 -176(6) . . . . ?
C229 C230 C231 O232 178(6) . . . . ?
C229 C230 C231 C226 1(10) . . . . ?
C225 C226 C231 O232 1(10) . . . . ?
C227 C226 C231 O232 176(6) . . . . ?
C225 C226 C231 C230 179(6) . . . . ?
C227 C226 C231 C230 -7(10) . . . . ?
C230 C231 O232 C233 12(10) . . . . ?
C226 C231 O232 C233 -171(6) . . . . ?
C231 O232 C233 C234 -165(6) . . . . ?
O232 C233 C234 C235 174(7) . . . . ?
O232 C233 C234 C236 -63(9) . . . . ?
N228 C229 C237 O238 160(6) . . . . ?
C230 C229 C237 O238 -21(10) . . . . ?
N228 C229 C237 N239 -22(9) . . . . ?
C230 C229 C237 N239 157(6) . . . . ?
O238 C237 N239 C240 0(11) . . . . ?
C229 C237 N239 C240 -178(6) . . . . ?
C237 N239 C240 N241 171(6) . . . . ?
C237 N239 C240 C245 -10(10) . . . . ?
C245 C240 N241 C242 2(10) . . . . ?
N239 C240 N241 C242 -179(5) . . . . ?
C240 N241 C242 C243 -1(9) . . . . ?
C240 N241 C242 N246 -177(5) . . . . ?
N241 C242 C243 C244 1(10) . . . . ?
N246 C242 C243 C244 176(6) . . . . ?
C242 C243 C244 C245 -1(11) . . . . ?
N241 C240 C245 C244 -2(11) . . . . ?
N239 C240 C245 C244 179(6) . . . . ?
C243 C244 C245 C240 1(11) . . . . ?
N241 C242 N246 C247 179(6) . . . . ?
C243 C242 N246 C247 3(10) . . . . ?
C242 N246 C247 O248 13(10) . . . . ?
C242 N246 C247 C249 -161(6) . . . . ?
O248 C247 C249 N250 165(6) . . . . ?
N246 C247 C249 N250 -21(9) . . . . ?
O248 C247 C249 C254 -17(10) . . . . ?
N246 C247 C249 C254 157(6) . . . . ?
C254 C249 N250 C251 -1(10) . . . . ?
C247 C249 N250 C251 176(6) . . . . ?
C249 N250 C251 C252 0(10) . . . . ?
C249 N250 C251 C255 177(6) . . . . ?
N250 C251 C252 C253 2(11) . . . . ?
C255 C251 C252 C253 -175(7) . . . . ?
C251 C252 C253 C254 -2(12) . . . . ?
C252 C253 C254 C249 0(12) . . . . ?
N250 C249 C254 C253 2(12) . . . . ?
C247 C249 C254 C253 -176(7) . . . . ?
N250 C251 C255 O256 177(7) . . . . ?
C252 C251 C255 O256 -6(10) . . . . ?
N250 C251 C255 N257 -6(9) . . . . ?
C252 C251 C255 N257 171(6) . . . . ?
O256 C255 N257 C258 2(11) . . . . ?
C251 C255 N257 C258 -175(6) . . . . ?
C255 N257 C258 N259 175(6) . . . . ?
C255 N257 C258 C263 -6(10) . . . . ?
C263 C258 N259 C260 1(10) . . . . ?
N257 C258 N259 C260 180(5) . . . . ?
C258 N259 C260 N264 179(5) . . . . ?
C258 N259 C260 C261 -4(9) . . . . ?
N259 C260 C261 C262 5(9) . . . . ?
N264 C260 C261 C262 -177(6) . . . . ?
C260 C261 C262 C263 -5(10) . . . . ?
C261 C262 C263 C258 3(10) . . . . ?
N259 C258 C263 C262 -1(10) . . . . ?
N257 C258 C263 C262 -179(6) . . . . ?
N259 C260 N264 C265 176(6) . . . . ?
C261 C260 N264 C265 -1(10) . . . . ?
C260 N264 C265 O266 -3(11) . . . . ?
C260 N264 C265 C267 179(6) . . . . ?
O266 C265 C267 N268 177(6) . . . . ?
N264 C265 C267 N268 -5(8) . . . . ?
O266 C265 C267 C272 -4(9) . . . . ?
N264 C265 C267 C272 174(6) . . . . ?
C272 C267 N268 C269 2(9) . . . . ?
C265 C267 N268 C269 -179(5) . . . . ?
C267 N268 C269 C270 -1(8) . . . . ?
C267 N268 C269 C281 -180(5) . . . . ?
N268 C269 C270 C278 -178(5) . . . . ?
C281 C269 C270 C278 1(9) . . . . ?
N268 C269 C270 C271 0(9) . . . . ?
C281 C269 C270 C271 179(5) . . . . ?
C278 C270 C271 C272 178(6) . . . . ?
C269 C270 C271 C272 0(9) . . . . ?
C278 C270 C271 O273 -2(9) . . . . ?
C269 C270 C271 O273 -180(5) . . . . ?
O273 C271 C272 C267 -180(6) . . . . ?
C270 C271 C272 C267 1(9) . . . . ?
N268 C267 C272 C271 -2(10) . . . . ?
C265 C267 C272 C271 179(6) . . . . ?
C272 C271 O273 C274 -10(10) . . . . ?
C270 C271 O273 C274 170(6) . . . . ?
C271 O273 C274 C275 180(6) . . . . ?
O273 C274 C275 C277 -66(9) . . . . ?
O273 C274 C275 C276 55(10) . . . . ?
C269 C270 C278 C279 -2(9) . . . . ?
C271 C270 C278 C279 -179(6) . . . . ?
C270 C278 C279 C280 0(9) . . . . ?
C270 C278 C279 C286 176(6) . . . . ?
C278 C279 C280 N283 -179(5) . . . . ?
C286 C279 C280 N283 5(9) . . . . ?
C278 C279 C280 C281 3(9) . . . . ?
C286 C279 C280 C281 -173(5) . . . . ?
N283 C280 C281 C269 178(5) . . . . ?
C279 C280 C281 C269 -4(9) . . . . ?
N283 C280 C281 C282 -3(9) . . . . ?
C279 C280 C281 C282 175(6) . . . . ?
N268 C269 C281 C280 -180(5) . . . . ?
C270 C269 C281 C280 2(9) . . . . ?
N268 C269 C281 C282 2(8) . . . . ?
C270 C269 C281 C282 -177(6) . . . . ?
C281 C280 N283 C284 175(5) . . . . ?
C279 C280 N283 C284 -3(8) . . . . ?
C280 N283 C284 C285 0(9) . . . . ?
C280 N283 C284 C292 178(5) . . . . ?
N283 C284 C285 C286 2(10) . . . . ?
C292 C284 C285 C286 -177(5) . . . . ?
C284 C285 C286 O287 -179(6) . . . . ?
C284 C285 C286 C279 0(9) . . . . ?
C278 C279 C286 C285 -179(6) . . . . ?
C280 C279 C286 C285 -3(9) . . . . ?
C278 C279 C286 O287 0(9) . . . . ?
C280 C279 C286 O287 176(5) . . . . ?
C285 C286 O287 C288 11(9) . . . . ?
C279 C286 O287 C288 -169(5) . . . . ?
C286 O287 C288 C289 178(5) . . . . ?
O287 C288 C289 C290 -56(8) . . . . ?
O287 C288 C289 C291 180(6) . . . . ?
N283 C284 C292 O293 173(6) . . . . ?
C285 C284 C292 O293 -8(9) . . . . ?
N283 C284 C292 N294 -8(8) . . . . ?
C285 C284 C292 N294 171(5) . . . . ?
O293 C292 N294 C295 3(10) . . . . ?
C284 C292 N294 C295 -176(5) . . . . ?
C292 N294 C295 N296 150(6) . . . . ?
C292 N294 C295 C300 -33(10) . . . . ?
N294 C295 N296 C297 180(5) . . . . ?
C300 C295 N296 C297 3(9) . . . . ?
C295 N296 C297 N301 -178(6) . . . . ?
C295 N296 C297 C298 -1(10) . . . . ?
N296 C297 C298 C299 0(11) . . . . ?
N301 C297 C298 C299 177(7) . . . . ?
C297 C298 C299 C300 -1(11) . . . . ?
C298 C299 C300 C295 3(10) . . . . ?
N296 C295 C300 C299 -4(10) . . . . ?
N294 C295 C300 C299 180(6) . . . . ?
N296 C297 N301 C302 165(6) . . . . ?
C298 C297 N301 C302 -12(12) . . . . ?
C297 N301 C302 O303 9(12) . . . . ?
C297 N301 C302 C304 -171(6) . . . . ?
O303 C302 C304 N305 -178(6) . . . . ?
N301 C302 C304 N305 2(9) . . . . ?
O303 C302 C304 C309 1(11) . . . . ?
N301 C302 C304 C309 -179(6) . . . . ?
C309 C304 N305 C306 -2(10) . . . . ?
C302 C304 N305 C306 177(6) . . . . ?
C304 N305 C306 C307 2(10) . . . . ?
C304 N305 C306 C310 180(6) . . . . ?
N305 C306 C307 C308 -4(12) . . . . ?
C310 C306 C307 C308 178(7) . . . . ?
C306 C307 C308 C309 5(12) . . . . ?
C307 C308 C309 C304 -5(12) . . . . ?
N305 C304 C309 C308 3(11) . . . . ?
C302 C304 C309 C308 -175(7) . . . . ?
N305 C306 C310 O311 174(7) . . . . ?
C307 C306 C310 O311 -8(11) . . . . ?
N305 C306 C310 N212 -4(10) . . . . ?
C307 C306 C310 N212 174(6) . . . . ?
O311 C310 N212 C313 2(12) . . . . ?
C306 C310 N212 C313 179(6) . . . . ?
C310 N212 C313 N314 147(7) . . . . ?
C310 N212 C313 C318 -32(10) . . . . ?
C318 C313 N314 C315 -1(10) . . . . ?
N212 C313 N314 C315 -179(5) . . . . ?
C313 N314 C315 C316 2(10) . . . . ?
C313 N314 C315 N319 179(6) . . . . ?
N314 C315 C316 C317 -3(10) . . . . ?
N319 C315 C316 C317 -179(6) . . . . ?
C315 C316 C317 C318 2(9) . . . . ?
C316 C317 C318 C313 -1(10) . . . . ?
N314 C313 C318 C317 1(10) . . . . ?
N212 C313 C318 C317 179(6) . . . . ?
N314 C315 N319 C320 179(6) . . . . ?
C316 C315 N319 C320 -4(11) . . . . ?
C315 N319 C320 O321 2(11) . . . . ?
C315 N319 C320 C322 -176(6) . . . . ?
O321 C320 C322 N323 175(6) . . . . ?
N319 C320 C322 N323 -7(9) . . . . ?
O321 C320 C322 C327 -7(10) . . . . ?
N319 C320 C322 C327 172(6) . . . . ?
C327 C322 N323 C324 -1(9) . . . . ?
C320 C322 N323 C324 177(5) . . . . ?
C322 N323 C324 C336 178(6) . . . . ?
C322 N323 C324 C325 1(9) . . . . ?
N323 C324 C325 C333 -179(6) . . . . ?
C336 C324 C325 C333 4(10) . . . . ?
N323 C324 C325 C326 0(10) . . . . ?
C336 C324 C325 C326 -178(6) . . . . ?
C333 C325 C326 O328 -4(10) . . . . ?
C324 C325 C326 O328 177(6) . . . . ?
C333 C325 C326 C327 179(7) . . . . ?
C324 C325 C326 C327 0(10) . . . . ?
O328 C326 C327 C322 -177(6) . . . . ?
C325 C326 C327 C322 -1(10) . . . . ?
N323 C322 C327 C326 1(10) . . . . ?
C320 C322 C327 C326 -177(6) . . . . ?
C327 C326 O328 C329 -4(10) . . . . ?
C325 C326 O328 C329 179(6) . . . . ?
C326 O328 C329 C330 178(6) . . . . ?
O328 C329 C330 C332 57(10) . . . . ?
O328 C329 C330 C331 180(7) . . . . ?
C324 C325 C333 C334 -1(10) . . . . ?
C326 C325 C333 C334 -179(7) . . . . ?
C325 C333 C334 C335 -1(11) . . . . ?
C333 C334 C335 C336 0(11) . . . . ?
C334 C335 C336 C324 3(10) . . . . ?
C334 C335 C336 N337 -175(6) . . . . ?
N323 C324 C336 C335 178(6) . . . . ?
C325 C324 C336 C335 -5(10) . . . . ?
N323 C324 C336 N337 -4(9) . . . . ?
C325 C324 C336 N337 174(5) . . . . ?
C335 C336 N337 C338 -3(11) . . . . ?
C324 C336 N337 C338 179(6) . . . . ?
C336 N337 C338 O339 -8(12) . . . . ?
C336 N337 C338 C340 172(6) . . . . ?
O339 C338 C340 N341 166(7) . . . . ?
N337 C338 C340 N341 -14(8) . . . . ?
O339 C338 C340 C345 -13(10) . . . . ?
N337 C338 C340 C345 167(6) . . . . ?
C345 C340 N341 C342 0(10) . . . . ?
C338 C340 N341 C342 -179(5) . . . . ?
C340 N341 C342 C343 -3(10) . . . . ?
C340 N341 C342 C354 178(6) . . . . ?
N341 C342 C343 C351 -177(6) . . . . ?
C354 C342 C343 C351 2(10) . . . . ?
N341 C342 C343 C344 5(10) . . . . ?
C354 C342 C343 C344 -177(6) . . . . ?
C342 C343 C344 O346 178(6) . . . . ?
C351 C343 C344 O346 0(10) . . . . ?
C342 C343 C344 C345 -3(10) . . . . ?
C351 C343 C344 C345 178(7) . . . . ?
O346 C344 C345 C340 179(7) . . . . ?
C343 C344 C345 C340 1(10) . . . . ?
N341 C340 C345 C344 1(11) . . . . ?
C338 C340 C345 C344 -180(6) . . . . ?
C345 C344 O346 C347 2(11) . . . . ?
C343 C344 O346 C347 -180(6) . . . . ?
C344 O346 C347 C348 -176(6) . . . . ?
O346 C347 C348 C350 -172(7) . . . . ?
O346 C347 C348 C349 68(8) . . . . ?
C342 C343 C351 C352 -1(11) . . . . ?
C344 C343 C351 C352 177(7) . . . . ?
C343 C351 C352 C353 0(12) . . . . ?
C351 C352 C353 C354 0(12) . . . . ?
C352 C353 C354 C342 1(11) . . . . ?
C352 C353 C354 N355 -175(6) . . . . ?
C343 C342 C354 C353 -2(11) . . . . ?
N341 C342 C354 C353 177(7) . . . . ?
C343 C342 C354 N355 174(6) . . . . ?
N341 C342 C354 N355 -8(11) . . . . ?
C353 C354 N355 O357 158(7) . . . . ?
C342 C354 N355 O357 -18(10) . . . . ?
C353 C354 N355 O356 -20(9) . . . . ?
C342 C354 N355 O356 165(7) . . . . ?
Cl1 C901 C902 Cl2 -159(8) . . . . ?
Cl3 C903 C904 Cl4 -58(8) . . . . ?
Cl5 C905 C906 Cl6 179(5) . . . . ?
C94' C93 C94 Cl8 -104(42) . . . . ?
Cl7 C93 C94 Cl8 -56(19) . . . . ?
C94 C93 C94' Cl8' 3(23) . . . . ?
Cl7 C93 C94' Cl8' -137(15) . . . . ?
Cl9 C909 C910 Cl10 -71(13) . . . . ?
Cl11 C811 C812 Cl12 -175(7) . . . . ?
Cl13 C813 C814 Cl14 169(9) . . . . ?
Cl15 C815 C816 Cl16 -178(10) . . . . ?
C501 O500 C500 O501 -56(13) . . . . ?
O500 C500 O501 C501 70(17) . . . . ?
C500 O500 C501 O501 56(15) . . . . ?
C500 O501 C501 O500 -63(10) . . . . ?
O501 C500 C501 O500 78(17) . . . . ?
O500 C500 C501 O501 -78(17) . . . . ?
