 
data_a5
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C238 H280 Cl18 N28 O36' 
_chemical_formula_weight          4747.02

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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    21.534(9)
_cell_length_b                    25.964(9)
_cell_length_c                    28.6078(10)
_cell_angle_alpha                 64.98(5)
_cell_angle_beta                  70.17(5)
_cell_angle_gamma                 70.52(5)
_cell_volume                      13291(10)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     2801 
_cell_measurement_theta_min       8.6 
_cell_measurement_theta_max       50.4 
 
_exptl_crystal_description        'needle' 
_exptl_crystal_colour             'yellow' 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.186          
_exptl_crystal_F_000              4996
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.1 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.05 

_exptl_absorpt_coefficient_mu     2.252
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    'Multi-scan' 
_exptl_absorpt_correction_T_min   0.525 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Rotating anode'                       
_diffrn_measurement_device_type    
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_method        'profile data from ω-scans' 
_diffrn_detector_area_resol_mean  5.8140 
_diffrn_reflns_number             102983
_diffrn_reflns_av_unetI/netI      0.1211
_diffrn_reflns_av_R_equivalents   0.1924
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -24
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        27
_diffrn_reflns_theta_min          1.926
_diffrn_reflns_theta_max          47.240
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.994
_diffrn_measured_fraction_theta_full  0.497
_diffrn_reflns_Laue_measured_fraction_max    0.994
_diffrn_reflns_Laue_measured_fraction_full   0.497
_diffrn_reflns_point_group_measured_fraction_max   0.994
_diffrn_reflns_point_group_measured_fraction_full  0.497
_reflns_number_total              23900
_reflns_number_gt                 9085
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        
;
Rigaku CrystalClear-SM Expert 2.1 b25
;
_computing_cell_refinement        
;
Rigaku CrystalClear-SM Expert 2.1 b25
;
_computing_data_reduction         
;
Rigaku CrystalClear-SM Expert 2.1 b25
;
_computing_structure_solution     'SUPERLFIP, (Palatinus & Chapuis, 2007)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     'wingx (Farrugia, 2012)' 
_computing_publication_material   ?
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      SHELXL
_refine_ls_extinction_coef        0.00000
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          23900
_refine_ls_number_parameters      2786
_refine_ls_number_restraints      12
_refine_ls_R_factor_all           0.2627
_refine_ls_R_factor_gt            0.1820
_refine_ls_wR_factor_ref          0.4752
_refine_ls_wR_factor_gt           0.4158
_refine_ls_goodness_of_fit_ref    1.172
_refine_ls_restrained_S_all       1.175
_refine_ls_shift/su_max           0.023
_refine_ls_shift/su_mean          0.009
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Cl1 Cl 0.3638(6) 0.1157(6) 0.4081(4) 0.465(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4528(7) 0.1747(10) 0.3509(6) 0.557(11) Uani 1 1 d . . . . .
C1 C 0.6674(9) 0.1589(12) 0.1821(9) 0.163(6) Uani 1 1 d . . . . .
Cl3 Cl 0.3834(7) 0.1682(5) 0.2979(4) 0.491(11) Uani 1 1 d . . . . .
Cl4 Cl 0.1115(3) 0.3077(2) 0.2716(2) 0.233(2) Uani 1 1 d . . . . .
Cl5 Cl 0.2208(3) 0.2791(3) 0.3228(3) 0.267(3) Uani 1 1 d . . . . .
Cl6 Cl 0.0850(3) 0.26954(18) 0.3857(2) 0.205(2) Uani 1 1 d . . . . .
Cl7 Cl 0.1532(5) 0.2121(5) 0.2023(4) 0.384(5) Uani 1 1 d . . . . .
Cl8 Cl 0.2408(7) 0.1643(4) 0.2703(4) 0.414(8) Uani 1 1 d . . . . .
Cl9 Cl 0.2972(6) 0.2030(4) 0.1646(5) 0.395(5) Uani 1 1 d D . . . .
Cl10 Cl 0.1169(6) 0.8941(6) 0.8352(5) 0.443(7) Uani 1 1 d . . . . .
Cl11 Cl 0.1384(7) 0.9470(6) 0.7264(5) 0.451(7) Uani 1 1 d . . . . .
Cl12 Cl 0.2073(8) 0.8401(6) 0.7732(8) 0.509(9) Uani 1 1 d . . . . .
N2 N 0.4353(6) 0.0723(6) 0.6624(6) 0.156(5) Uani 1 1 d . . . . .
H2 H 0.4100 0.0914 0.6830 0.187 Uiso 1 1 calc R U . . .
O7 O 0.0752(4) 0.6209(4) 0.3877(4) 0.133(3) Uani 1 1 d . . . . .
O8 O 0.8807(5) -0.6676(5) 0.5018(4) 0.149(3) Uani 1 1 d . . . . .
O9 O 0.3386(5) -0.2091(4) 0.5452(4) 0.159(4) Uani 1 1 d . . . . .
O10 O -0.1253(5) 0.6708(4) 0.5175(3) 0.149(3) Uani 1 1 d . . . . .
O11 O 0.2962(5) -0.0938(5) 1.0166(4) 0.151(3) Uani 1 1 d . . . . .
O12 O 0.4976(6) -0.3980(4) 0.5763(4) 0.164(4) Uani 1 1 d . . . . .
N12 N 0.4519(6) -0.0056(5) 0.1934(6) 0.149(4) Uani 1 1 d . . . . .
H12 H 0.4725 -0.0403 0.2093 0.179 Uiso 1 1 calc R U . . .
O13 O 0.9295(4) 0.0875(4) -0.0910(4) 0.144(3) Uani 1 1 d . . . . .
O14 O 0.6766(5) -0.5890(4) 0.6103(4) 0.165(4) Uani 1 1 d . . . . .
O15 O 0.1552(6) 0.0977(5) 1.0451(5) 0.175(5) Uani 1 1 d . . . . .
O16 O 1.0125(5) -0.5840(4) 0.3124(4) 0.175(4) Uani 1 1 d . . . . .
O17 O 0.5456(5) 0.0993(5) 0.4767(4) 0.181(4) Uani 1 1 d . . . . .
O18 O -0.1513(6) 0.4773(5) 0.7291(4) 0.186(4) Uani 1 1 d . . . . .
O19 O 0.4514(5) -0.1402(4) 0.8656(4) 0.149(3) Uani 1 1 d . . . . .
O20 O 0.4707(6) 0.1385(6) 0.0156(4) 0.178(4) Uani 1 1 d . . . . .
Cl20 Cl 0.5858(7) 0.6596(5) 0.2922(6) 0.513(9) Uani 1 1 d . . . . .
N20 N 0.1107(9) 0.5717(7) 0.7563(6) 0.195(6) Uani 1 1 d . . . . .
H20 H 0.1350 0.5367 0.7633 0.234 Uiso 1 1 calc R U . . .
N1 N 0.7502(4) 0.0954(4) 0.1363(3) 0.140(4) Uani 1 1 d G . . . .
C2 C 0.7130(4) 0.1517(5) 0.1321(4) 0.152(5) Uani 1 1 d G . . . .
C3 C 0.7182(4) 0.1962(4) 0.0829(5) 0.162(6) Uani 1 1 d G . . . .
H3 H 0.6933 0.2339 0.0800 0.195 Uiso 1 1 calc R U . . .
C4 C 0.7606(4) 0.1844(3) 0.0379(4) 0.152(5) Uani 1 1 d G . . . .
C5 C 0.7978(3) 0.1280(3) 0.0422(3) 0.130(5) Uani 1 1 d G . . . .
C6 C 0.7926(3) 0.0835(3) 0.0914(2) 0.140(5) Uani 1 1 d G . . . .
C7 C 0.8298(4) 0.0271(3) 0.0957(3) 0.146(5) Uani 1 1 d G . . . .
C8 C 0.8722(4) 0.0153(4) 0.0507(4) 0.137(5) Uani 1 1 d G . . . .
C9 C 0.8774(4) 0.0598(5) 0.0015(3) 0.117(4) Uani 1 1 d G . . . .
C10 C 0.8402(4) 0.1161(4) -0.0027(2) 0.143(5) Uani 1 1 d G . . . .
H10 H 0.8436 0.1459 -0.0357 0.172 Uiso 1 1 calc R U . . .
C11 C 0.7287(8) 0.2858(7) -0.0166(6) 0.167(6) Uani 1 1 d . . . . .
H11A H 0.7468 0.3016 -0.0001 0.200 Uiso 1 1 calc R U . . .
H11B H 0.6818 0.2853 0.0019 0.200 Uiso 1 1 calc R U . . .
N11 N 0.9038(5) -0.0425(5) 0.0573(4) 0.121(3) Uani 1 1 d . . . . .
C12 C 0.9435(7) -0.0541(7) 0.0142(8) 0.131(5) Uani 1 1 d . . . . .
C13 C 0.9539(6) -0.0099(8) -0.0399(5) 0.120(4) Uani 1 1 d . . . . .
H13 H 0.9809 -0.0198 -0.0693 0.144 Uiso 1 1 calc R U . . .
C14 C 0.9225(7) 0.0442(8) -0.0438(6) 0.125(4) Uani 1 1 d . . . . .
C15 C 0.778(2) 0.3107(10) -0.1147(10) 0.37(2) Uani 1 1 d . . . . .
H15A H 0.7908 0.2691 -0.1057 0.560 Uiso 1 1 calc R U . . .
H15B H 0.8173 0.3253 -0.1228 0.560 Uiso 1 1 calc R U . . .
H15C H 0.7586 0.3281 -0.1451 0.560 Uiso 1 1 calc R U . . .
N15 N 1.0119(3) -0.2307(3) 0.0621(3) 0.126(3) Uani 1 1 d G . . . .
C16 C 1.0441(4) -0.2032(3) 0.0101(3) 0.146(5) Uani 1 1 d G . . . .
C17 C 1.0944(4) -0.2360(4) -0.0183(3) 0.141(5) Uani 1 1 d G . . . .
H17 H 1.1159 -0.2176 -0.0531 0.170 Uiso 1 1 calc R U . . .
C18 C 1.1126(4) -0.2962(4) 0.0053(3) 0.166(6) Uani 1 1 d G . . . .
C19 C 1.0804(3) -0.3237(3) 0.0572(3) 0.165(6) Uani 1 1 d G . . . .
C20 C 1.0301(3) -0.2909(3) 0.0856(3) 0.161(6) Uani 1 1 d G . . . .
C21 C 0.9979(4) -0.3183(4) 0.1376(3) 0.140(5) Uani 1 1 d G . . . .
C22 C 1.0161(5) -0.3786(4) 0.1612(3) 0.147(5) Uani 1 1 d G . . . .
C23 C 1.0664(5) -0.4113(3) 0.1328(4) 0.151(5) Uani 1 1 d G . . . .
C24 C 1.0986(4) -0.3839(3) 0.0808(4) 0.152(5) Uani 1 1 d G . . . .
H24 H 1.1323 -0.4058 0.0618 0.182 Uiso 1 1 calc R U . . .
Cl21 Cl 0.6923(11) 0.7124(5) 0.2617(6) 0.584(15) Uani 1 1 d D . . . .
Cl22 Cl 0.6293(9) 0.7057(12) 0.1909(8) 0.735(19) Uani 1 1 d . . . . .
O23 O 0.2914(6) -0.0157(5) 0.4163(5) 0.174(4) Uani 1 1 d . . . . .
O24 O 0.2843(5) 0.4690(4) 0.3620(4) 0.152(3) Uani 1 1 d . . . . .
N25 N 0.9795(6) -0.4060(6) 0.2112(5) 0.144(4) Uani 1 1 d . . . . .
C25 C 0.9823(8) 0.1278(9) -0.1856(6) 0.158(6) Uani 1 1 d . . . . .
H25 H 0.9370 0.1504 -0.1909 0.190 Uiso 1 1 calc R U . . .
O26 O 1.1587(5) -0.3305(4) -0.0245(4) 0.157(3) Uani 1 1 d . . . . .
C26 C 0.9931(8) -0.4613(8) 0.2329(7) 0.138(5) Uani 1 1 d . . . . .
C27 C 1.0507(8) -0.5029(7) 0.2105(7) 0.162(5) Uani 1 1 d . . . . .
H27 H 1.0618 -0.5428 0.2285 0.194 Uiso 1 1 calc R U . . .
C28 C 1.0859(7) -0.4742(7) 0.1590(7) 0.150(5) Uani 1 1 d . . . . .
O29 O 1.1386(5) -0.5044(5) 0.1317(4) 0.188(4) Uani 1 1 d . . . . .
N29 N 0.8544(7) -0.5076(5) 0.3745(5) 0.124(3) Uani 1 1 d . . . . .
C29 C 1.0221(8) 0.1101(6) -0.2341(6) 0.176(6) Uani 1 1 d . . . . .
H29A H 0.9986 0.0874 -0.2384 0.264 Uiso 1 1 calc R U . . .
H29B H 1.0663 0.0873 -0.2291 0.264 Uiso 1 1 calc R U . . .
H29C H 1.0264 0.1444 -0.2651 0.264 Uiso 1 1 calc R U . . .
O30 O -0.0607(7) 0.4858(5) 0.9814(5) 0.186(5) Uani 1 1 d . . . . .
C30 C 0.9068(9) -0.5496(7) 0.3697(6) 0.128(5) Uani 1 1 d . . . . .
C31 C 0.9229(8) -0.6048(7) 0.4098(7) 0.139(5) Uani 1 1 d . . . . .
H31 H 0.9625 -0.6322 0.4035 0.167 Uiso 1 1 calc R U . . .
C32 C 0.8770(9) -0.6158(7) 0.4586(8) 0.138(5) Uani 1 1 d . . . . .
O33 O 1.0411(5) -0.1150(4) -0.0608(4) 0.152(4) Uani 1 1 d . . . . .
C33 C 0.8175(7) -0.5714(6) 0.4674(6) 0.124(4) Uani 1 1 d . . . . .
O34 O 0.6211(6) 0.0787(5) -0.1270(5) 0.178(4) Uani 1 1 d . . . . .
C34 C 0.8108(7) -0.5185(6) 0.4225(6) 0.129(5) Uani 1 1 d . . . . .
C35 C 0.7479(8) -0.4719(7) 0.4269(6) 0.140(5) Uani 1 1 d . . . . .
C36 C 0.7708(8) -0.5785(6) 0.5132(6) 0.135(5) Uani 1 1 d . . . . .
H36 H 0.7779 -0.6134 0.5413 0.162 Uiso 1 1 calc R U . . .
O37 O 0.3707(5) 0.0729(6) 0.2107(5) 0.200(5) Uani 1 1 d . . . . .
C37 C 0.7108(9) -0.5353(6) 0.5213(6) 0.131(4) Uani 1 1 d . . . . .
O38 O 0.0810(6) 0.7607(6) 0.6151(4) 0.180(4) Uani 1 1 d . . . . .
C38 C 0.7021(8) -0.4804(6) 0.4766(6) 0.127(4) Uani 1 1 d . . . . .
N39 N 0.6431(6) -0.4365(4) 0.4822(5) 0.116(3) Uani 1 1 d . . . . .
C39 C 1.1853(8) -0.3015(7) -0.0791(6) 0.167(6) Uani 1 1 d . . . . .
H39A H 1.2077 -0.2725 -0.0834 0.200 Uiso 1 1 calc R U . . .
H39B H 1.1493 -0.2822 -0.0981 0.200 Uiso 1 1 calc R U . . .
O40 O 0.6686(6) 0.1112(5) 0.2262(5) 0.188(5) Uani 1 1 d . . . . .
C40 C 0.6004(7) -0.4452(7) 0.5301(7) 0.135(5) Uani 1 1 d . . . . .
C41 C 0.6065(8) -0.4928(7) 0.5764(6) 0.139(5) Uani 1 1 d . . . . .
H41 H 0.5762 -0.4937 0.6087 0.166 Uiso 1 1 calc R U . . .
C42 C 0.6588(11) -0.5374(8) 0.5715(6) 0.151(5) Uani 1 1 d . . . . .
N43 N 0.4966(6) -0.2578(6) 0.4264(5) 0.139(4) Uani 1 1 d . . . . .
C43 C 0.6097(8) -0.1235(6) 0.0858(6) 0.172(6) Uani 1 1 d . . . . .
H43A H 0.6422 -0.1460 0.0651 0.258 Uiso 1 1 calc R U . . .
H43B H 0.5696 -0.1389 0.1024 0.258 Uiso 1 1 calc R U . . .
H43C H 0.6287 -0.1255 0.1126 0.258 Uiso 1 1 calc R U . . .
O44 O 0.2392(6) 0.7877(7) 0.4495(5) 0.200(5) Uani 1 1 d . . . . .
C44 C 0.4865(7) -0.2939(7) 0.4759(8) 0.134(5) Uani 1 1 d . . . . .
C45 C 0.4349(8) -0.2822(6) 0.5203(6) 0.133(5) Uani 1 1 d . . . . .
H45 H 0.4321 -0.3092 0.5546 0.159 Uiso 1 1 calc R U . . .
C46 C 0.3919(7) -0.2309(7) 0.5094(6) 0.135(5) Uani 1 1 d . . . . .
O47 O 0.4739(6) 0.2882(4) 0.3476(4) 0.195(5) Uani 1 1 d . . . . .
C47 C 0.4017(7) -0.1859(7) 0.4541(6) 0.139(5) Uani 1 1 d . . . . .
O48 O 0.0124(9) 0.6245(6) 0.7959(4) 0.230(7) Uani 1 1 d . . . . .
C48 C 0.4568(7) -0.2051(8) 0.4159(7) 0.131(5) Uani 1 1 d . . . . .
O49 O 0.5040(6) -0.0197(4) 0.6660(4) 0.169(4) Uani 1 1 d . . . . .
C49 C 0.4646(7) -0.1662(6) 0.3624(6) 0.122(4) Uani 1 1 d . . . . .
C50 C 0.3624(7) -0.1278(7) 0.4413(6) 0.148(5) Uani 1 1 d . . . . .
H50 H 0.3285 -0.1151 0.4670 0.178 Uiso 1 1 calc R U . . .
C51 C 0.3763(8) -0.0908(6) 0.3890(8) 0.149(5) Uani 1 1 d . . . . .
C52 C 0.4250(8) -0.1093(7) 0.3493(6) 0.129(4) Uani 1 1 d . . . . .
N53 N 0.4339(6) -0.0741(6) 0.2963(5) 0.148(4) Uani 1 1 d . . . . .
C53 C 1.1632(8) -0.5672(7) 0.1565(6) 0.171(6) Uani 1 1 d . . . . .
H53A H 1.1702 -0.5756 0.1910 0.206 Uiso 1 1 calc R U . . .
H53B H 1.1298 -0.5877 0.1615 0.206 Uiso 1 1 calc R U . . .
O54 O -0.2094(8) 0.5691(5) 0.7186(4) 0.221(6) Uani 1 1 d . . . . .
C54 C 0.3952(10) -0.0185(10) 0.2851(8) 0.156(5) Uani 1 1 d . . . . .
O55 O 0.7660(5) 0.2279(5) -0.0121(4) 0.159(3) Uani 1 1 d . . . . .
C55 C 0.3463(9) 0.0064(7) 0.3212(9) 0.169(7) Uani 1 1 d . . . . .
H55 H 0.3225 0.0450 0.3108 0.203 Uiso 1 1 calc R U . . .
C56 C 0.3363(8) -0.0301(7) 0.3725(11) 0.171(7) Uani 1 1 d . . . . .
N57 N 0.5171(7) -0.0302(7) 0.1211(6) 0.148(4) Uani 1 1 d . . . . .
C57 C 1.2273(11) -0.5870(8) 0.1222(9) 0.214(9) Uani 1 1 d . . . . .
H57 H 1.2192 -0.5734 0.0867 0.257 Uiso 1 1 calc R U . . .
O58 O 0.0102(6) 0.2794(5) 1.0677(5) 0.182(4) Uani 1 1 d . . . . .
C58 C 0.4759(10) 0.0128(8) 0.1389(9) 0.150(6) Uani 1 1 d . . . . .
C59 C 0.4539(7) 0.0699(8) 0.1059(8) 0.160(6) Uani 1 1 d . . . . .
H59 H 0.4202 0.0967 0.1196 0.191 Uiso 1 1 calc R U . . .
Cl60 Cl 0.1220(6) 0.0375(4) 0.2292(3) 0.377(5) Uani 1 1 d D . . . .
N1A N 0.1732(5) 0.1658(6) 0.9604(4) 0.132(4) Uani 1 1 d . . . . .
H1A H 0.1920 0.1681 0.9281 0.159 Uiso 1 1 calc R U . . .
C60 C 0.4841(9) 0.0854(7) 0.0517(9) 0.150(6) Uani 1 1 d . . . . .
Cl61 Cl 0.1550(3) -0.0375(3) 0.1763(3) 0.258(3) Uani 1 1 d D . . . .
Cl62 Cl 0.0425(4) 0.0585(3) 0.1613(3) 0.257(3) Uani 1 1 d D . . . .
C67 C 0.9617(10) -0.5426(7) 0.3221(8) 0.147(6) Uani 1 1 d . . . . .
C61 C 0.5914(5) -0.0595(4) 0.0496(4) 0.152(5) Uani 1 1 d G . . . .
C62 C 0.5457(5) -0.0151(6) 0.0668(4) 0.153(6) Uani 1 1 d G . . . .
C63 C 0.5319(5) 0.0411(5) 0.0306(5) 0.144(5) Uani 1 1 d G . . . .
C64 C 0.5637(5) 0.0529(4) -0.0228(5) 0.156(6) Uani 1 1 d G . . . .
H64 H 0.5545 0.0905 -0.0471 0.187 Uiso 1 1 calc R U . . .
C65 C 0.6094(4) 0.0086(4) -0.0401(4) 0.157(6) Uani 1 1 d G . . . .
C66 C 0.6232(4) -0.0476(4) -0.0038(4) 0.167(6) Uani 1 1 d G . . . .
N67 N 0.6689(5) -0.0920(4) -0.0210(5) 0.178(5) Uani 1 1 d G . . . .
C68 C 0.7007(5) -0.0802(6) -0.0745(6) 0.206(9) Uani 1 1 d G . . . .
C69 C 0.6869(5) -0.0240(7) -0.1107(5) 0.183(7) Uani 1 1 d G . . . .
H69 H 0.7082 -0.0161 -0.1464 0.219 Uiso 1 1 calc R U . . .
C70 C 0.6412(6) 0.0204(5) -0.0935(4) 0.167(7) Uani 1 1 d G . . . .
N71 N 0.3586(9) 0.6153(7) 0.5120(7) 0.176(5) Uani 1 1 d . . . . .
C71 C 0.9362(6) -0.2841(5) 0.1695(5) 0.145(5) Uani 1 1 d . . . . .
H71A H 0.9210 -0.3104 0.2043 0.217 Uiso 1 1 calc R U . . .
H71B H 0.9001 -0.2668 0.1513 0.217 Uiso 1 1 calc R U . . .
H71C H 0.9499 -0.2540 0.1722 0.217 Uiso 1 1 calc R U . . .
C72 C 0.3779(13) 0.6475(10) 0.4621(10) 0.171(7) Uani 1 1 d . . . . .
C73 C 0.3402(12) 0.7072(9) 0.4364(8) 0.175(7) Uani 1 1 d . . . . .
H73 H 0.3558 0.7275 0.4007 0.210 Uiso 1 1 calc R U . . .
C74 C 0.2826(12) 0.7323(12) 0.4653(8) 0.174(7) Uani 1 1 d . . . . .
C75 C 0.2598(10) 0.7003(11) 0.5187(10) 0.163(7) Uani 1 1 d . . . . .
C76 C 0.2983(11) 0.6395(9) 0.5420(7) 0.142(5) Uani 1 1 d . . . . .
C77 C 0.2736(9) 0.6032(9) 0.5957(9) 0.156(6) Uani 1 1 d . . . . .
C78 C 0.1981(13) 0.7175(7) 0.5522(10) 0.173(7) Uani 1 1 d . . . . .
H78 H 0.1717 0.7542 0.5379 0.208 Uiso 1 1 calc R U . . .
C79 C 0.1736(10) 0.6861(10) 0.6027(7) 0.154(6) Uani 1 1 d . . . . .
C80 C 0.2155(14) 0.6267(9) 0.6240(7) 0.163(7) Uani 1 1 d . . . . .
N81 N 0.1888(11) 0.5928(7) 0.6743(8) 0.190(6) Uani 1 1 d . . . . .
C81 C 0.4610(8) 0.0142(9) 0.6887(6) 0.141(5) Uani 1 1 d . . . . .
C82 C 0.1363(13) 0.6092(8) 0.7059(10) 0.175(7) Uani 1 1 d . . . . .
C83 C 0.0909(9) 0.6693(11) 0.6885(7) 0.177(7) Uani 1 1 d . . . . .
H83 H 0.0508 0.6816 0.7106 0.213 Uiso 1 1 calc R U . . .
C84 C 0.1134(12) 0.7034(7) 0.6383(8) 0.152(6) Uani 1 1 d . . . . .
N85 N 0.0889(8) 0.4755(8) 0.8432(6) 0.177(5) Uani 1 1 d . . . . .
C85 C 0.9278(9) -0.7695(8) 0.5405(7) 0.175(6) Uani 1 1 d . . . . .
H85 H 0.8829 -0.7744 0.5446 0.210 Uiso 1 1 calc R U . . .
C86 C 0.0485(12) 0.5262(9) 0.8481(7) 0.178(6) Uani 1 1 d . . . . .
C87 C -0.0060(10) 0.5344(9) 0.8930(8) 0.184(7) Uani 1 1 d . . . . .
H87 H -0.0332 0.5710 0.8923 0.220 Uiso 1 1 calc R U . . .
C88 C -0.0148(10) 0.4856(8) 0.9358(7) 0.159(6) Uani 1 1 d . . . . .
C89 C 0.0306(9) 0.4309(7) 0.9329(8) 0.160(6) Uani 1 1 d . . . . .
C90 C 0.0826(11) 0.4253(9) 0.8879(7) 0.171(6) Uani 1 1 d . . . . .
C91 C 0.1253(10) 0.3714(9) 0.8849(7) 0.181(7) Uani 1 1 d . . . . .
C92 C 0.0215(9) 0.3827(9) 0.9779(7) 0.180(7) Uani 1 1 d . . . . .
H92 H -0.0096 0.3876 1.0083 0.216 Uiso 1 1 calc R U . . .
C93 C 0.0594(7) 0.3240(8) 0.9791(7) 0.147(5) Uani 1 1 d . . . . .
C94 C 0.1110(10) 0.3202(9) 0.9309(7) 0.187(8) Uani 1 1 d . . . . .
N95 N 0.1470(6) 0.2683(8) 0.9277(5) 0.145(4) Uani 1 1 d . . . . .
C95 C 0.2565(10) 0.8241(8) 0.3938(7) 0.205(8) Uani 1 1 d . . . . .
H95A H 0.2539 0.8057 0.3714 0.246 Uiso 1 1 calc R U . . .
H95B H 0.3023 0.8293 0.3843 0.246 Uiso 1 1 calc R U . . .
C96 C 0.1396(7) 0.2185(10) 0.9669(7) 0.141(5) Uani 1 1 d . . . . .
C97 C 0.0936(8) 0.2164(7) 1.0182(7) 0.158(6) Uani 1 1 d . . . . .
H97 H 0.0902 0.1811 1.0458 0.189 Uiso 1 1 calc R U . . .
C98 C 0.0552(8) 0.2681(8) 1.0247(6) 0.126(4) Uani 1 1 d . . . . .
N99 N 0.2545(6) 0.0824(5) 0.9205(5) 0.141(4) Uani 1 1 d . . . . .
C99 C 0.5015(7) -0.1828(6) 0.8420(6) 0.145(5) Uani 1 1 d . . . . .
H99A H 0.5412 -0.1673 0.8198 0.174 Uiso 1 1 calc R U . . .
H99B H 0.4822 -0.1905 0.8201 0.174 Uiso 1 1 calc R U . . .
C100 C 0.2278(6) 0.0647(8) 0.9718(8) 0.131(5) Uani 1 1 d . . . . .
C101 C 0.2405(8) 0.0040(7) 1.0101(6) 0.129(5) Uani 1 1 d . . . . .
H101 H 0.2233 -0.0050 1.0465 0.155 Uiso 1 1 calc R U . . .
C102 C 0.2790(7) -0.0371(7) 0.9885(7) 0.129(5) Uani 1 1 d . . . . .
C109 C 0.9267(8) -0.7647(6) 0.5896(6) 0.175(6) Uani 1 1 d . . . . .
H10A H 0.9167 -0.7993 0.6187 0.262 Uiso 1 1 calc R U . . .
H10B H 0.8926 -0.7314 0.5947 0.262 Uiso 1 1 calc R U . . .
H10C H 0.9701 -0.7604 0.5877 0.262 Uiso 1 1 calc R U . . .
C103 C 0.3237(3) 0.0562(3) 0.8462(4) 0.125(4) Uani 1 1 d G . . . .
C104 C 0.2966(4) 0.0385(5) 0.9006(4) 0.132(5) Uani 1 1 d G . . . .
C105 C 0.3145(4) -0.0195(5) 0.9322(3) 0.133(5) Uani 1 1 d G . . . .
C106 C 0.3594(5) -0.0598(4) 0.9094(3) 0.150(5) Uani 1 1 d G . . . .
H106 H 0.3714 -0.0986 0.9306 0.180 Uiso 1 1 calc R U . . .
C107 C 0.3865(3) -0.0422(3) 0.8550(3) 0.132(5) Uani 1 1 d G . . . .
C108 C 0.3687(3) 0.0158(3) 0.8234(3) 0.137(5) Uani 1 1 d G . . . .
N109 N 0.3957(4) 0.0335(3) 0.7690(3) 0.130(3) Uani 1 1 d G . . . .
C110 C 0.4407(4) -0.0069(5) 0.7462(3) 0.169(6) Uani 1 1 d G . . . .
C111 C 0.4585(4) -0.0649(4) 0.7779(4) 0.145(5) Uani 1 1 d G . . . .
H111 H 0.4886 -0.0919 0.7626 0.174 Uiso 1 1 calc R U . . .
C112 C 0.4315(4) -0.0825(3) 0.8323(4) 0.146(5) Uani 1 1 d G . . . .
N113 N 0.4071(6) 0.1592(6) 0.5972(6) 0.146(4) Uani 1 1 d . . . . .
C113 C 0.0660(13) 0.6783(7) 0.2986(7) 0.204(10) Uani 1 1 d . . . . .
H113 H 0.0200 0.6735 0.3061 0.244 Uiso 1 1 calc R U . . .
C114 C 0.4433(7) 0.1059(7) 0.6079(6) 0.113(4) Uani 1 1 d . . . . .
C115 C 0.4943(7) 0.0811(7) 0.5696(7) 0.150(5) Uani 1 1 d . . . . .
H115 H 0.5213 0.0439 0.5807 0.180 Uiso 1 1 calc R U . . .
C116 C 0.5012(9) 0.1143(7) 0.5169(7) 0.154(6) Uani 1 1 d . . . . .
C117 C 0.4628(7) 0.1736(8) 0.5029(7) 0.140(5) Uani 1 1 d . . . . .
C118 C 0.4145(8) 0.1893(8) 0.5467(8) 0.150(5) Uani 1 1 d . . . . .
C119 C 0.3721(7) 0.2502(8) 0.5338(6) 0.131(5) Uani 1 1 d . . . . .
C120 C 0.4676(8) 0.2126(7) 0.4490(6) 0.171(6) Uani 1 1 d . . . . .
H120 H 0.4988 0.2015 0.4213 0.205 Uiso 1 1 calc R U . . .
C121 C 0.4247(8) 0.2671(7) 0.4394(6) 0.140(5) Uani 1 1 d . . . . .
C122 C 0.3752(7) 0.2890(7) 0.4816(7) 0.130(4) Uani 1 1 d . . . . .
N123 N 0.3293(5) 0.3427(6) 0.4691(5) 0.136(4) Uani 1 1 d . . . . .
C123 C 0.9791(8) -0.8234(7) 0.5295(7) 0.189(7) Uani 1 1 d . . . . .
H12A H 0.9728 -0.8269 0.4994 0.284 Uiso 1 1 calc R U . . .
H12B H 0.9719 -0.8577 0.5600 0.284 Uiso 1 1 calc R U . . .
H12C H 1.0243 -0.8190 0.5224 0.284 Uiso 1 1 calc R U . . .
C124 C 0.3342(8) 0.3744(6) 0.4184(8) 0.149(5) Uani 1 1 d . . . . .
C125 C 0.3836(9) 0.3643(8) 0.3741(7) 0.163(6) Uani 1 1 d . . . . .
H125 H 0.3879 0.3917 0.3400 0.196 Uiso 1 1 calc R U . . .
N126 N 0.1384(6) 0.4649(4) 0.5086(5) 0.120(3) Uani 1 1 d . . . . .
C126 C 0.6252(10) 0.1252(7) 0.2729(6) 0.227(10) Uani 1 1 d . . . . .
H12D H 0.6260 0.0904 0.3037 0.340 Uiso 1 1 calc R U . . .
H12E H 0.5796 0.1419 0.2684 0.340 Uiso 1 1 calc R U . . .
H12F H 0.6413 0.1528 0.2774 0.340 Uiso 1 1 calc R U . . .
C127 C 0.1750(8) 0.4792(6) 0.4597(7) 0.121(4) Uani 1 1 d . . . . .
C128 C 0.1582(7) 0.5317(6) 0.4152(6) 0.128(4) Uani 1 1 d . . . . .
H128 H 0.1860 0.5391 0.3812 0.154 Uiso 1 1 calc R U . . .
C129 C 0.0972(7) 0.5700(6) 0.4275(6) 0.126(4) Uani 1 1 d . . . . .
C130 C 0.0561(7) 0.5573(6) 0.4807(6) 0.132(5) Uani 1 1 d . . . . .
C131 C 0.0777(8) 0.5021(6) 0.5203(6) 0.121(4) Uani 1 1 d . . . . .
C132 C 0.0357(7) 0.4902(6) 0.5711(6) 0.130(5) Uani 1 1 d . . . . .
C133 C -0.0041(7) 0.5952(6) 0.4914(6) 0.145(5) Uani 1 1 d . . . . .
H133 H -0.0172 0.6299 0.4648 0.174 Uiso 1 1 calc R U . . .
C134 C -0.0464(7) 0.5812(6) 0.5436(6) 0.124(4) Uani 1 1 d . . . . .
C135 C -0.0272(8) 0.5278(6) 0.5840(6) 0.136(5) Uani 1 1 d . . . . .
N136 N -0.0642(7) 0.5127(5) 0.6326(5) 0.143(4) Uani 1 1 d . . . . .
C136 C 0.6355(9) -0.5947(7) 0.6614(7) 0.201(8) Uani 1 1 d D . . . .
H13A H 0.5880 -0.5822 0.6603 0.241 Uiso 1 1 calc R U . . .
H13B H 0.6446 -0.5708 0.6757 0.241 Uiso 1 1 calc R U . . .
C137 C -0.1247(9) 0.5519(8) 0.6445(7) 0.141(5) Uani 1 1 d . . . . .
C138 C -0.1483(7) 0.6063(6) 0.6094(7) 0.139(5) Uani 1 1 d . . . . .
H138 H -0.1884 0.6313 0.6196 0.167 Uiso 1 1 calc R U . . .
C139 C -0.1089(7) 0.6209(6) 0.5588(7) 0.127(4) Uani 1 1 d . . . . .
C140 C 0.0563(15) 0.8875(9) 0.5924(11) 0.319(16) Uani 1 1 d . . . . .
H14A H 0.0934 0.8684 0.5709 0.478 Uiso 1 1 calc R U . . .
H14B H 0.0714 0.8875 0.6204 0.478 Uiso 1 1 calc R U . . .
H14C H 0.0403 0.9269 0.5710 0.478 Uiso 1 1 calc R U . . .
C141 C 1.2377(13) -0.3503(8) -0.1012(7) 0.205(9) Uani 1 1 d . . . . .
H141 H 1.2140 -0.3786 -0.0976 0.246 Uiso 1 1 calc R U . . .
C142 C 0.7321(12) 0.3240(10) -0.0735(10) 0.248(12) Uani 1 1 d . . . . .
H142 H 0.6929 0.3166 -0.0776 0.298 Uiso 1 1 calc R U . . .
C143 C 0.7032(11) 0.3873(8) -0.0786(7) 0.232(9) Uani 1 1 d . . . . .
H14D H 0.6743 0.3897 -0.0453 0.348 Uiso 1 1 calc R U . . .
H14E H 0.6775 0.4062 -0.1054 0.348 Uiso 1 1 calc R U . . .
H14F H 0.7395 0.4062 -0.0885 0.348 Uiso 1 1 calc R U . . .
C144 C 0.0005(14) 0.8558(11) 0.6157(10) 0.230(9) Uani 1 1 d . . . . .
H144 H -0.0170 0.8575 0.5875 0.276 Uiso 1 1 calc R U . . .
C145 C 0.9750(8) 0.0749(7) -0.1368(6) 0.158(5) Uani 1 1 d . . . . .
H14A H 0.9588 0.0488 -0.1438 0.190 Uiso 1 1 calc R U . . .
H14B H 1.0192 0.0548 -0.1291 0.190 Uiso 1 1 calc R U . . .
C146 C 0.4388(12) 0.6190(14) 0.4303(11) 0.176(8) Uani 1 1 d . . . . .
C147 C 1.0165(11) 0.1652(7) -0.1790(7) 0.211(9) Uani 1 1 d . . . . .
H14G H 1.0197 0.1996 -0.2102 0.316 Uiso 1 1 calc R U . . .
H14H H 1.0611 0.1438 -0.1741 0.316 Uiso 1 1 calc R U . . .
H14I H 0.9906 0.1762 -0.1487 0.316 Uiso 1 1 calc R U . . .
C148 C 0.4091(12) 0.1318(7) 0.3471(9) 0.206(8) Uani 1 1 d . . . . .
H148 H 0.4410 0.0963 0.3423 0.247 Uiso 1 1 calc R U . . .
C149 C 1.0170(8) -0.1380(7) -0.0128(7) 0.136(5) Uani 1 1 d . . . . .
C150 C 0.0103(8) 0.2301(7) 1.1149(7) 0.166(6) Uani 1 1 d . . . . .
H15A H 0.0565 0.2099 1.1177 0.200 Uiso 1 1 calc R U . . .
H15B H -0.0118 0.2033 1.1146 0.200 Uiso 1 1 calc R U . . .
C151 C 0.2044(12) 0.8855(13) 0.3852(11) 0.284(17) Uani 1 1 d . . . . .
H151 H 0.1703 0.8722 0.3802 0.341 Uiso 1 1 calc R U . . .
C152 C 0.4265(13) 0.2415(16) -0.0130(14) 0.269(15) Uani 1 1 d . . . . .
H152 H 0.4718 0.2466 -0.0187 0.323 Uiso 1 1 calc R U . . .
C153 C 0.1720(8) 0.3680(7) 0.8369(7) 0.194(7) Uani 1 1 d . . . . .
H15D H 0.1967 0.3284 0.8421 0.290 Uiso 1 1 calc R U . . .
H15E H 0.2030 0.3924 0.8263 0.290 Uiso 1 1 calc R U . . .
H15F H 0.1479 0.3810 0.8097 0.290 Uiso 1 1 calc R U . . .
C154 C 1.2428(8) -0.6502(10) 0.1412(10) 0.266(11) Uani 1 1 d . . . . .
H15G H 1.2844 -0.6640 0.1192 0.399 Uiso 1 1 calc R U . . .
H15H H 1.2069 -0.6633 0.1400 0.399 Uiso 1 1 calc R U . . .
H15I H 1.2475 -0.6651 0.1771 0.399 Uiso 1 1 calc R U . . .
C155 C 0.6455(9) 0.0952(10) -0.1868(9) 0.193(7) Uani 1 1 d . . . . .
H15C H 0.6945 0.0888 -0.1972 0.232 Uiso 1 1 calc R U . . .
H15D H 0.6316 0.0720 -0.1989 0.232 Uiso 1 1 calc R U . . .
C156 C 0.0554(13) 0.5780(11) 0.7975(9) 0.202(8) Uani 1 1 d . . . . .
C157 C 0.5475(12) 0.1699(9) -0.1957(7) 0.221(9) Uani 1 1 d . . . . .
H15J H 0.5310 0.2114 -0.2095 0.332 Uiso 1 1 calc R U . . .
H15K H 0.5325 0.1560 -0.1578 0.332 Uiso 1 1 calc R U . . .
H15L H 0.5303 0.1515 -0.2101 0.332 Uiso 1 1 calc R U . . .
C158 C -0.1403(10) 0.7863(7) 0.4492(8) 0.220(9) Uani 1 1 d . . . . .
H15M H -0.1478 0.8150 0.4157 0.330 Uiso 1 1 calc R U . . .
H15N H -0.1019 0.7558 0.4433 0.330 Uiso 1 1 calc R U . . .
H15O H -0.1318 0.8041 0.4691 0.330 Uiso 1 1 calc R U . . .
C159 C 0.5679(10) -0.2837(8) 0.8561(10) 0.258(11) Uani 1 1 d . . . . .
H15P H 0.6088 -0.2708 0.8346 0.387 Uiso 1 1 calc R U . . .
H15Q H 0.5435 -0.2842 0.8338 0.387 Uiso 1 1 calc R U . . .
H15R H 0.5789 -0.3223 0.8811 0.387 Uiso 1 1 calc R U . . .
C160 C 0.2614(9) -0.2189(9) 0.6298(8) 0.207(8) Uani 1 1 d . . . . .
H160 H 0.2279 -0.2195 0.6140 0.248 Uiso 1 1 calc R U . . .
C161 C 0.5415(10) 0.3408(11) 0.2001(9) 0.264(11) Uani 1 1 d . . . . .
H16A H 0.5758 0.3212 0.1776 0.396 Uiso 1 1 calc R U . . .
H16B H 0.5565 0.3721 0.1993 0.396 Uiso 1 1 calc R U . . .
H16C H 0.5006 0.3562 0.1876 0.396 Uiso 1 1 calc R U . . .
C162 C 0.7162(14) -0.6697(14) 0.7001(8) 0.329(18) Uani 1 1 d . . . . .
H16D H 0.7319 -0.7101 0.7194 0.493 Uiso 1 1 calc R U . . .
H16E H 0.7174 -0.6463 0.7181 0.493 Uiso 1 1 calc R U . . .
H16F H 0.7450 -0.6592 0.6650 0.493 Uiso 1 1 calc R U . . .
C163 C 0.6143(13) 0.1572(10) -0.2092(9) 0.193(8) Uani 1 1 d . . . . .
H163 H 0.6310 0.1795 -0.1975 0.231 Uiso 1 1 calc R U . . .
C164 C 0.1272(8) 0.0394(7) 0.1650(6) 0.213(8) Uani 1 1 d D . . . .
H164 H 0.1565 0.0637 0.1356 0.255 Uiso 1 1 calc R U . . .
C165 C 0.2385(7) -0.2631(7) 0.6849(6) 0.184(7) Uani 1 1 d . . . . .
H16G H 0.2499 -0.3011 0.6826 0.275 Uiso 1 1 calc R U . . .
H16H H 0.1904 -0.2518 0.6973 0.275 Uiso 1 1 calc R U . . .
H16I H 0.2609 -0.2640 0.7091 0.275 Uiso 1 1 calc R U . . .
C166 C 0.0235(9) 0.7904(7) 0.6514(7) 0.179(6) Uani 1 1 d . . . . .
H16A H 0.0396 0.7886 0.6800 0.215 Uiso 1 1 calc R U . . .
H16B H -0.0140 0.7711 0.6666 0.215 Uiso 1 1 calc R U . . .
C167 C 0.2501(9) -0.2015(8) 1.1555(7) 0.215(8) Uani 1 1 d . . . . .
H16J H 0.2627 -0.2433 1.1695 0.322 Uiso 1 1 calc R U . . .
H16K H 0.2021 -0.1892 1.1588 0.322 Uiso 1 1 calc R U . . .
H16L H 0.2628 -0.1857 1.1749 0.322 Uiso 1 1 calc R U . . .
C168 C 0.2076(10) 0.0508(8) 0.4536(8) 0.207(8) Uani 1 1 d . . . . .
H168 H 0.2387 0.0435 0.4751 0.248 Uiso 1 1 calc R U . . .
C169 C 1.2663(14) -0.3180(9) -0.1610(7) 0.340(17) Uani 1 1 d . . . . .
H16M H 1.2969 -0.3459 -0.1769 0.511 Uiso 1 1 calc R U . . .
H16N H 1.2899 -0.2907 -0.1644 0.511 Uiso 1 1 calc R U . . .
H16O H 1.2296 -0.2976 -0.1786 0.511 Uiso 1 1 calc R U . . .
C170 C 0.1645(9) 0.1155(6) 0.4430(7) 0.211(8) Uani 1 1 d . . . . .
H17A H 0.1943 0.1421 0.4248 0.317 Uiso 1 1 calc R U . . .
H17B H 0.1389 0.1204 0.4762 0.317 Uiso 1 1 calc R U . . .
H17C H 0.1341 0.1234 0.4216 0.317 Uiso 1 1 calc R U . . .
C171 C -0.1595(13) 0.5301(9) 1.0325(8) 0.232(11) Uani 1 1 d . . . . .
H171 H -0.1353 0.5130 1.0609 0.278 Uiso 1 1 calc R U . . .
C172 C 0.6522(13) -0.6605(11) 0.6967(8) 0.304(16) Uani 1 1 d D . . . .
H172 H 0.6462 -0.6868 0.6829 0.364 Uiso 1 1 calc R U . . .
C173 C 0.7638(13) 0.8763(14) 0.2970(11) 0.260(13) Uani 1 1 d . . . . .
H17A H 0.7704 0.8956 0.2589 0.312 Uiso 1 1 calc R U . . .
H17B H 0.7172 0.8722 0.3109 0.312 Uiso 1 1 calc R U . . .
C174 C 0.5279(11) 0.2970(10) 0.2577(7) 0.213(9) Uani 1 1 d . . . . .
H174 H 0.5134 0.2634 0.2609 0.256 Uiso 1 1 calc R U . . .
C175 C 0.6614(12) -0.0332(8) 0.4522(8) 0.297(14) Uani 1 1 d D . . . .
H17D H 0.6389 -0.0649 0.4673 0.445 Uiso 1 1 calc R U . . .
H17E H 0.6823 -0.0344 0.4776 0.445 Uiso 1 1 calc R U . . .
H17F H 0.6955 -0.0366 0.4210 0.445 Uiso 1 1 calc R U . . .
C176 C 0.4023(9) 0.0196(10) 0.2277(8) 0.166(6) Uani 1 1 d . . . . .
C177 C 0.1583(9) 0.0099(9) 0.4856(9) 0.236(9) Uani 1 1 d . . . . .
H17G H 0.1347 0.0162 0.5185 0.354 Uiso 1 1 calc R U . . .
H17H H 0.1832 -0.0299 0.4927 0.354 Uiso 1 1 calc R U . . .
H17I H 0.1263 0.0177 0.4655 0.354 Uiso 1 1 calc R U . . .
C178 C 0.7726(11) 0.9140(10) 0.3184(8) 0.232(13) Uani 1 1 d . . . . .
H17C H 0.7580 0.8993 0.3568 0.278 Uiso 1 1 calc R U . . .
H17D H 0.8202 0.9146 0.3091 0.278 Uiso 1 1 calc R U . . .
C179 C 1.2866(10) -0.5628(8) 0.1163(10) 0.266(13) Uani 1 1 d . . . . .
H17J H 1.2740 -0.5210 0.1040 0.398 Uiso 1 1 calc R U . . .
H17K H 1.3253 -0.5752 0.0913 0.398 Uiso 1 1 calc R U . . .
H17L H 1.2978 -0.5771 0.1501 0.398 Uiso 1 1 calc R U . . .
C180 C 0.7454(16) -0.1258(10) -0.0941(17) 0.230(15) Uani 1 1 d . . . . .
C181 C 0.4194(13) 0.1821(9) 0.0311(8) 0.229(11) Uani 1 1 d . . . . .
H18A H 0.4231 0.1819 0.0641 0.275 Uiso 1 1 calc R U . . .
H18B H 0.3754 0.1750 0.0369 0.275 Uiso 1 1 calc R U . . .
C182 C -0.0545(13) 0.8853(8) 0.6515(8) 0.262(12) Uani 1 1 d . . . . .
H18C H -0.0913 0.8657 0.6675 0.394 Uiso 1 1 calc R U . . .
H18D H -0.0706 0.9252 0.6311 0.394 Uiso 1 1 calc R U . . .
H18E H -0.0367 0.8838 0.6788 0.394 Uiso 1 1 calc R U . . .
C183 C -0.0291(12) 0.2512(11) 1.1642(8) 0.260(12) Uani 1 1 d D . . . .
H183 H -0.0762 0.2695 1.1615 0.312 Uiso 1 1 calc R U . . .
C184 C 0.7350(11) 0.9705(12) 0.2983(8) 0.236(9) Uani 1 1 d . . . . .
H18A H 0.7409 0.9952 0.3130 0.354 Uiso 1 1 calc R U . . .
H18B H 0.6879 0.9699 0.3077 0.354 Uiso 1 1 calc R U . . .
H18C H 0.7502 0.9854 0.2604 0.354 Uiso 1 1 calc R U . . .
C185 C 0.7401(7) -0.4146(5) 0.3801(5) 0.156(5) Uani 1 1 d . . . . .
H18F H 0.7770 -0.4175 0.3503 0.234 Uiso 1 1 calc R U . . .
H18G H 0.7403 -0.3835 0.3898 0.234 Uiso 1 1 calc R U . . .
H18H H 0.6981 -0.4068 0.3710 0.234 Uiso 1 1 calc R U . . .
C186 C -0.2073(10) 0.5941(8) 1.0379(7) 0.235(9) Uani 1 1 d . . . . .
H18I H -0.1786 0.6185 1.0325 0.352 Uiso 1 1 calc R U . . .
H18J H -0.2369 0.5874 1.0726 0.352 Uiso 1 1 calc R U . . .
H18K H -0.2338 0.6129 1.0117 0.352 Uiso 1 1 calc R U . . .
C187 C 0.2204(12) 0.9246(9) 0.3286(9) 0.296(13) Uani 1 1 d . . . . .
H18L H 0.2518 0.9021 0.3075 0.444 Uiso 1 1 calc R U . . .
H18M H 0.2401 0.9542 0.3260 0.444 Uiso 1 1 calc R U . . .
H18N H 0.1795 0.9427 0.3160 0.444 Uiso 1 1 calc R U . . .
C188 C 0.6284(13) 0.1843(10) -0.2740(7) 0.264(12) Uani 1 1 d . . . . .
H18O H 0.6762 0.1804 -0.2889 0.395 Uiso 1 1 calc R U . . .
H18P H 0.6059 0.2247 -0.2851 0.395 Uiso 1 1 calc R U . . .
H18Q H 0.6112 0.1635 -0.2860 0.395 Uiso 1 1 calc R U . . .
C189 C 0.8435(10) 0.7103(8) 0.3095(7) 0.233(10) Uani 1 1 d . . . . .
H18D H 0.8371 0.6896 0.2912 0.350 Uiso 1 1 calc R U . . .
H18E H 0.8227 0.6951 0.3466 0.350 Uiso 1 1 calc R U . . .
H18F H 0.8910 0.7057 0.3051 0.350 Uiso 1 1 calc R U . . .
C190 C 0.3761(13) 0.2899(10) 0.0033(8) 0.271(11) Uani 1 1 d . . . . .
H19A H 0.3867 0.2924 0.0322 0.406 Uiso 1 1 calc R U . . .
H19B H 0.3315 0.2826 0.0144 0.406 Uiso 1 1 calc R U . . .
H19C H 0.3776 0.3260 -0.0261 0.406 Uiso 1 1 calc R U . . .
C191 C 0.8149(11) 0.7669(11) 0.2897(7) 0.238(12) Uani 1 1 d . . . . .
H19A H 0.7689 0.7680 0.2911 0.286 Uiso 1 1 calc R U . . .
H19B H 0.8375 0.7792 0.2524 0.286 Uiso 1 1 calc R U . . .
C192 C 1.2952(12) -0.3819(11) -0.0724(10) 0.253(11) Uani 1 1 d . . . . .
H19D H 1.2772 -0.4027 -0.0358 0.380 Uiso 1 1 calc R U . . .
H19E H 1.3170 -0.3539 -0.0745 0.380 Uiso 1 1 calc R U . . .
H19F H 1.3274 -0.4088 -0.0886 0.380 Uiso 1 1 calc R U . . .
C193 C -0.0285(14) 0.1953(11) 1.2137(8) 0.340(18) Uani 1 1 d . . . . .
H19G H -0.0341 0.1648 1.2059 0.510 Uiso 1 1 calc R U . . .
H19H H -0.0649 0.2026 1.2424 0.510 Uiso 1 1 calc R U . . .
H19I H 0.0139 0.1836 1.2235 0.510 Uiso 1 1 calc R U . . .
C194 C 0.2320(8) 0.1641(10) 0.204(2) 0.62(5) Uani 1 1 d D . . . .
H194 H 0.2374 0.1263 0.2015 0.742 Uiso 1 1 calc R U . . .
C195 C -0.1943(14) 0.4912(9) 1.0424(12) 0.38(3) Uani 1 1 d . . . . .
H19J H -0.2269 0.4875 1.0756 0.566 Uiso 1 1 calc R U . . .
H19K H -0.1637 0.4541 1.0441 0.566 Uiso 1 1 calc R U . . .
H19L H -0.2172 0.5040 1.0146 0.566 Uiso 1 1 calc R U . . .
C196 C 0.1717(17) 0.893(2) 0.7881(13) 0.52(4) Uani 1 1 d . . . . .
H196 H 0.2067 0.9080 0.7897 0.620 Uiso 1 1 calc R U . . .
C197 C 0.0682(15) 0.7245(13) 0.3036(8) 0.289(13) Uani 1 1 d . . . . .
H19M H 0.0409 0.7579 0.2824 0.434 Uiso 1 1 calc R U . . .
H19N H 0.1141 0.7288 0.2921 0.434 Uiso 1 1 calc R U . . .
H19O H 0.0510 0.7214 0.3401 0.434 Uiso 1 1 calc R U . . .
C198 C 0.2459(14) -0.1638(9) 0.6192(8) 0.36(2) Uani 1 1 d . . . . .
H19P H 0.2037 -0.1534 0.6425 0.547 Uiso 1 1 calc R U . . .
H19Q H 0.2417 -0.1441 0.5831 0.547 Uiso 1 1 calc R U . . .
H19R H 0.2808 -0.1524 0.6240 0.547 Uiso 1 1 calc R U . . .
C199 C 0.8090(13) 0.8162(15) 0.3077(9) 0.265(12) Uani 1 1 d . . . . .
H19C H 0.8004 0.7989 0.3460 0.318 Uiso 1 1 calc R U . . .
H19D H 0.8545 0.8227 0.2960 0.318 Uiso 1 1 calc R U . . .
C200 C 0.7905(14) -0.2306(9) -0.0685(9) 0.278(12) Uani 1 1 d . . . . .
H20A H 0.7935 -0.2664 -0.0387 0.417 Uiso 1 1 calc R U . . .
H20B H 0.8352 -0.2248 -0.0879 0.417 Uiso 1 1 calc R U . . .
H20C H 0.7680 -0.2326 -0.0913 0.417 Uiso 1 1 calc R U . . .
C201 C 0.166(2) 0.9016(15) 0.4214(12) 0.38(3) Uani 1 1 d . . . . .
H20D H 0.1674 0.8698 0.4546 0.572 Uiso 1 1 calc R U . . .
H20E H 0.1204 0.9143 0.4164 0.572 Uiso 1 1 calc R U . . .
H20F H 0.1787 0.9333 0.4219 0.572 Uiso 1 1 calc R U . . .
C202 C 0.6061(12) -0.6635(11) 0.7532(8) 0.42(3) Uani 1 1 d D . . . .
H20G H 0.5599 -0.6582 0.7530 0.628 Uiso 1 1 calc R U . . .
H20H H 0.6101 -0.6334 0.7623 0.628 Uiso 1 1 calc R U . . .
H20I H 0.6203 -0.7009 0.7787 0.628 Uiso 1 1 calc R U . . .
C203 C 0.6613(12) 0.0603(9) 0.4148(8) 0.279(15) Uani 1 1 d D . . . .
H20J H 0.6850 0.0593 0.3800 0.419 Uiso 1 1 calc R U . . .
H20K H 0.6924 0.0433 0.4375 0.419 Uiso 1 1 calc R U . . .
H20L H 0.6411 0.1000 0.4127 0.419 Uiso 1 1 calc R U . . .
C204 C 0.5204(7) -0.1849(6) 0.3204(5) 0.153(5) Uani 1 1 d . . . . .
H20M H 0.5419 -0.2250 0.3355 0.230 Uiso 1 1 calc R U . . .
H20N H 0.5532 -0.1613 0.3066 0.230 Uiso 1 1 calc R U . . .
H20O H 0.5020 -0.1802 0.2923 0.230 Uiso 1 1 calc R U . . .
C205 C 0.6654(10) 0.6606(16) 0.2515(16) 1.12(12) Uani 1 1 d D . . . .
H205 H 0.6971 0.6231 0.2523 1.339 Uiso 1 1 calc R U . . .
C206 C 0.5369(7) -0.3924(7) 0.5344(8) 0.132(5) Uani 1 1 d . . . . .
C207 C -0.1962(10) 0.4583(7) 0.7828(6) 0.231(10) Uani 1 1 d . . . . .
H20P H -0.1810 0.4172 0.8003 0.346 Uiso 1 1 calc R U . . .
H20Q H -0.2418 0.4662 0.7797 0.346 Uiso 1 1 calc R U . . .
H20R H -0.1949 0.4791 0.8032 0.346 Uiso 1 1 calc R U . . .
C208 C -0.1665(9) 0.5337(10) 0.6998(8) 0.175(7) Uani 1 1 d . . . . .
C210 C 0.0600(6) 0.4324(5) 0.6120(5) 0.138(5) Uani 1 1 d . . . . .
H21A H 0.1036 0.4132 0.5962 0.207 Uiso 1 1 calc R U . . .
H21B H 0.0283 0.4082 0.6242 0.207 Uiso 1 1 calc R U . . .
H21C H 0.0636 0.4391 0.6414 0.207 Uiso 1 1 calc R U . . .
C211 C -0.1968(9) 0.7631(8) 0.4773(7) 0.166(6) Uani 1 1 d . . . . .
H211 H -0.2073 0.7482 0.4552 0.199 Uiso 1 1 calc R U . . .
C213 C 0.004(2) 0.2971(10) 1.1579(12) 0.83(8) Uani 1 1 d D . . . .
H21D H 0.0047 0.3261 1.1231 1.251 Uiso 1 1 calc R U . . .
H21E H 0.0492 0.2795 1.1625 1.251 Uiso 1 1 calc R U . . .
H21F H -0.0215 0.3150 1.1841 1.251 Uiso 1 1 calc R U . . .
C214 C -0.2638(8) 0.8099(6) 0.4952(7) 0.187(7) Uani 1 1 d . . . . .
H21G H -0.3017 0.7916 0.5129 0.280 Uiso 1 1 calc R U . . .
H21H H -0.2738 0.8428 0.4644 0.280 Uiso 1 1 calc R U . . .
H21I H -0.2553 0.8228 0.5189 0.280 Uiso 1 1 calc R U . . .
C217 C 0.1098(7) 0.6274(6) 0.3329(6) 0.152(5) Uani 1 1 d . . . . .
H21A H 0.1157 0.5920 0.3265 0.182 Uiso 1 1 calc R U . . .
H21B H 0.1541 0.6350 0.3250 0.182 Uiso 1 1 calc R U . . .
C218 C 0.1060(11) 0.6871(7) 0.2396(6) 0.283(14) Uani 1 1 d . . . . .
H21J H 0.1043 0.6564 0.2300 0.424 Uiso 1 1 calc R U . . .
H21K H 0.1523 0.6862 0.2360 0.424 Uiso 1 1 calc R U . . .
H21L H 0.0858 0.7241 0.2168 0.424 Uiso 1 1 calc R U . . .
C219 C 0.2831(8) 0.4306(7) 0.4097(7) 0.144(5) Uani 1 1 d . . . . .
C220 C 0.3221(7) 0.2715(5) 0.5777(5) 0.146(5) Uani 1 1 d . . . . .
H22A H 0.3260 0.2416 0.6115 0.219 Uiso 1 1 calc R U . . .
H22B H 0.2769 0.2803 0.5735 0.219 Uiso 1 1 calc R U . . .
H22C H 0.3318 0.3059 0.5757 0.219 Uiso 1 1 calc R U . . .
C221 C 0.4767(9) 0.3318(7) 0.2917(5) 0.199(8) Uani 1 1 d . . . . .
H22A H 0.4328 0.3452 0.2832 0.239 Uiso 1 1 calc R U . . .
H22B H 0.4921 0.3653 0.2869 0.239 Uiso 1 1 calc R U . . .
C224 C 0.5979(11) 0.2793(8) 0.2756(6) 0.210(8) Uani 1 1 d . . . . .
H22D H 0.6332 0.2586 0.2544 0.314 Uiso 1 1 calc R U . . .
H22E H 0.5922 0.2547 0.3123 0.314 Uiso 1 1 calc R U . . .
H22F H 0.6100 0.3139 0.2708 0.314 Uiso 1 1 calc R U . . .
C225 C 0.5861(9) 0.0408(7) 0.4885(5) 0.191(8) Uani 1 1 d D . . . .
H22C H 0.5601 0.0137 0.5169 0.229 Uiso 1 1 calc R U . . .
H22D H 0.6256 0.0379 0.4993 0.229 Uiso 1 1 calc R U . . .
C226 C 0.5215(12) -0.2398(8) 0.8875(9) 0.216(8) Uani 1 1 d . . . . .
H226 H 0.5465 -0.2346 0.9075 0.259 Uiso 1 1 calc R U . . .
C228 C 0.4581(12) -0.2640(7) 0.9239(8) 0.220(8) Uani 1 1 d . . . . .
H22G H 0.4708 -0.2980 0.9531 0.330 Uiso 1 1 calc R U . . .
H22H H 0.4390 -0.2742 0.9040 0.330 Uiso 1 1 calc R U . . .
H22I H 0.4253 -0.2348 0.9371 0.330 Uiso 1 1 calc R U . . .
C229 C 0.3631(9) -0.2007(6) 1.0894(7) 0.184(7) Uani 1 1 d . . . . .
H22J H 0.3744 -0.2425 1.1043 0.276 Uiso 1 1 calc R U . . .
H22K H 0.3786 -0.1847 1.1070 0.276 Uiso 1 1 calc R U . . .
H22L H 0.3845 -0.1882 1.0523 0.276 Uiso 1 1 calc R U . . .
C230 C 0.2867(10) -0.1795(7) 1.0966(6) 0.151(5) Uani 1 1 d . . . . .
H230 H 0.2722 -0.1954 1.0775 0.182 Uiso 1 1 calc R U . . .
C231 C -0.1055(11) 0.5399(8) 0.9825(7) 0.193(7) Uani 1 1 d . . . . .
H23A H -0.1259 0.5579 0.9522 0.231 Uiso 1 1 calc R U . . .
H23B H -0.0806 0.5661 0.9805 0.231 Uiso 1 1 calc R U . . .
C232 C 0.1820(8) 0.1095(8) 0.9973(8) 0.135(5) Uani 1 1 d . . . . .
C234 C 0.4207(18) 0.2423(11) -0.0569(13) 0.341(19) Uani 1 1 d . . . . .
H23C H 0.4573 0.2138 -0.0686 0.512 Uiso 1 1 calc R U . . .
H23D H 0.4223 0.2803 -0.0834 0.512 Uiso 1 1 calc R U . . .
H23E H 0.3783 0.2334 -0.0512 0.512 Uiso 1 1 calc R U . . .
C235 C 0.5335(8) 0.5412(8) 0.4280(7) 0.187(7) Uani 1 1 d . . . . .
H23F H 0.5543 0.5055 0.4518 0.280 Uiso 1 1 calc R U . . .
H23G H 0.5648 0.5663 0.4091 0.280 Uiso 1 1 calc R U . . .
H23H H 0.5210 0.5327 0.4032 0.280 Uiso 1 1 calc R U . . .
C236 C 0.3194(9) 0.5432(6) 0.6207(6) 0.174(6) Uani 1 1 d . . . . .
H23I H 0.3578 0.5344 0.5937 0.261 Uiso 1 1 calc R U . . .
H23J H 0.2940 0.5134 0.6359 0.261 Uiso 1 1 calc R U . . .
H23K H 0.3347 0.5447 0.6478 0.261 Uiso 1 1 calc R U . . .
C237 C 0.1377(11) 0.3106(8) 0.3259(8) 0.234(10) Uani 1 1 d . . . . .
H237 H 0.1283 0.3510 0.3239 0.281 Uiso 1 1 calc R U . . .
O500 O 0.7518(7) -0.1814(9) -0.0496(7) 0.240(6) Uani 1 1 d . . . . .
O501 O 0.7824(12) -0.1228(10) -0.1335(9) 0.271(12) Uani 1 1 d . . . . .
O502 O 0.4714(9) 0.5707(6) 0.4589(6) 0.193(6) Uani 1 1 d . . . . .
O503 O 0.4567(6) 0.6481(6) 0.3823(5) 0.193(5) Uani 1 1 d . . . . .
N602 N 0.9737(6) -0.1131(6) 0.0236(4) 0.137(4) Uani 1 1 d . . . . .
H602 H 0.9641 -0.1364 0.0558 0.165 Uiso 1 1 calc R U . . .
N604 N 0.9538(6) -0.4879(6) 0.2842(5) 0.146(4) Uani 1 1 d . . . . .
H604 H 0.9169 -0.4645 0.2933 0.175 Uiso 1 1 calc R U . . .
N613 N 0.2356(6) 0.4362(5) 0.4531(4) 0.139(4) Uani 1 1 d . . . . .
H613 H 0.2432 0.4088 0.4822 0.167 Uiso 1 1 calc R U . . .
C800 C -0.1915(7) 0.7142(6) 0.5310(7) 0.162(5) Uani 1 1 d . . . . .
H80A H -0.1889 0.7290 0.5562 0.194 Uiso 1 1 calc R U . . .
H80B H -0.2299 0.6961 0.5458 0.194 Uiso 1 1 calc R U . . .
C810 C 0.4240(10) 0.3103(8) 0.3868(8) 0.182(7) Uani 1 1 d . . . . .
C819 C 0.2658(8) -0.1118(6) 1.0730(5) 0.153(5) Uani 1 1 d . . . . .
H81A H 0.2169 -0.0990 1.0792 0.183 Uiso 1 1 calc R U . . .
H81B H 0.2817 -0.0946 1.0898 0.183 Uiso 1 1 calc R U . . .
C900 C 0.2484(10) 0.0452(8) 0.4013(7) 0.192(7) Uani 1 1 d . . . . .
H90A H 0.2763 0.0738 0.3823 0.231 Uiso 1 1 calc R U . . .
H90B H 0.2194 0.0501 0.3795 0.231 Uiso 1 1 calc R U . . .
C901 C 0.3219(7) -0.2483(6) 0.5976(6) 0.154(5) Uani 1 1 d . . . . .
H90C H 0.3600 -0.2620 0.6138 0.184 Uiso 1 1 calc R U . . .
H90D H 0.3122 -0.2819 0.5969 0.184 Uiso 1 1 calc R U . . .
C909 C 0.9379(7) -0.7156(7) 0.4932(6) 0.161(6) Uani 1 1 d . . . . .
H90E H 0.9802 -0.7066 0.4889 0.193 Uiso 1 1 calc R U . . .
H90F H 0.9396 -0.7214 0.4614 0.193 Uiso 1 1 calc R U . . .
C921 C 0.8225(6) -0.0204(6) 0.1518(5) 0.146(5) Uani 1 1 d . . . . .
H92A H 0.8504 -0.0572 0.1494 0.219 Uiso 1 1 calc R U . . .
H92B H 0.7761 -0.0235 0.1662 0.219 Uiso 1 1 calc R U . . .
H92C H 0.8365 -0.0100 0.1745 0.219 Uiso 1 1 calc R U . . .
O922 O 0.6361(7) 0.2088(6) 0.1800(5) 0.206(6) Uani 1 1 d . . . . .
C960 C 0.6077(10) 0.0270(8) 0.4367(8) 0.32(2) Uani 1 1 d D . . . .
H960 H 0.5749 0.0338 0.4168 0.380 Uiso 1 1 calc R U . . .
C961 C 0.3088(6) 0.1187(5) 0.8115(5) 0.142(5) Uani 1 1 d . . . . .
H96A H 0.3316 0.1224 0.7753 0.212 Uiso 1 1 calc R U . . .
H96B H 0.3244 0.1415 0.8225 0.212 Uiso 1 1 calc R U . . .
H96C H 0.2609 0.1324 0.8143 0.212 Uiso 1 1 calc R U . . .
N966 N 0.5336(6) -0.3483(6) 0.4867(5) 0.144(4) Uani 1 1 d . . . . .
H966 H 0.5641 -0.3544 0.4597 0.173 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Cl1 C148 1.633(19) . ?
Cl2 C148 1.73(2) . ?
C1 O922 1.23(2) . ?
C1 O40 1.34(2) . ?
C1 C2 1.481(17) . ?
Cl3 C148 1.50(2) . ?
Cl4 C237 1.86(2) . ?
Cl5 C237 1.690(19) . ?
Cl6 C237 1.82(2) . ?
Cl7 C194 1.739(19) . ?
Cl8 C194 1.97(6) . ?
Cl9 C194 1.781(10) . ?
Cl10 C196 1.46(3) . ?
Cl11 C196 1.92(4) . ?
Cl12 C196 1.49(4) . ?
N2 C81 1.383(18) . ?
N2 C114 1.410(15) . ?
O7 C129 1.394(14) . ?
O7 C217 1.451(13) . ?
O8 C32 1.390(16) . ?
O8 C909 1.471(14) . ?
O9 C46 1.395(14) . ?
O9 C901 1.415(14) . ?
O10 C139 1.372(14) . ?
O10 C800 1.541(14) . ?
O11 C102 1.337(15) . ?
O11 C819 1.450(14) . ?
O12 C206 1.192(16) . ?
N12 C176 1.377(18) . ?
N12 C58 1.382(19) . ?
O13 C14 1.342(15) . ?
O13 C145 1.436(15) . ?
O14 C42 1.365(17) . ?
O14 C136 1.403(16) . ?
O15 C232 1.234(17) . ?
O16 C67 1.300(17) . ?
O17 C116 1.330(16) . ?
O17 C225 1.438(15) . ?
O18 C208 1.335(19) . ?
O18 C207 1.487(16) . ?
O19 C112 1.406(11) . ?
O19 C99 1.477(14) . ?
O20 C60 1.336(16) . ?
O20 C181 1.40(2) . ?
Cl20 C205 1.72(3) . ?
N20 C156 1.38(2) . ?
N20 C82 1.40(2) . ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 O55 1.395(12) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 C921 1.552(15) . ?
C8 C9 1.3900 . ?
C8 N11 1.383(13) . ?
C9 C10 1.3900 . ?
C9 C14 1.453(15) . ?
C11 O55 1.424(15) . ?
C11 C142 1.50(2) . ?
N11 C12 1.330(16) . ?
C12 N602 1.395(15) . ?
C12 C13 1.482(17) . ?
C13 C14 1.314(16) . ?
C15 C142 1.35(3) . ?
N15 C16 1.3900 . ?
N15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 C149 1.516(16) . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 O26 1.407(11) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C21 C71 1.569(13) . ?
C22 N25 1.386(13) . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 C28 1.458(16) . ?
Cl21 C205 1.79(2) . ?
Cl22 C205 1.89(4) . ?
O23 C56 1.41(2) . ?
O23 C900 1.504(17) . ?
O24 C219 1.303(15) . ?
N25 C26 1.274(16) . ?
C25 C147 1.50(2) . ?
C25 C29 1.531(17) . ?
C25 C145 1.494(18) . ?
O26 C39 1.423(15) . ?
C26 N604 1.428(16) . ?
C26 C27 1.506(18) . ?
C27 C28 1.411(17) . ?
C28 O29 1.355(15) . ?
O29 C53 1.465(16) . ?
N29 C30 1.297(16) . ?
N29 C34 1.349(15) . ?
O30 C88 1.346(17) . ?
O30 C231 1.421(17) . ?
C30 C31 1.427(19) . ?
C30 C67 1.46(2) . ?
C31 C32 1.387(18) . ?
C32 C33 1.440(17) . ?
O33 C149 1.240(16) . ?
C33 C36 1.337(16) . ?
C33 C34 1.435(16) . ?
O34 C70 1.421(15) . ?
O34 C155 1.518(19) . ?
C34 C35 1.496(17) . ?
C35 C38 1.404(16) . ?
C35 C185 1.527(16) . ?
C36 C37 1.426(17) . ?
O37 C176 1.282(18) . ?
C37 C38 1.465(17) . ?
C37 C42 1.482(19) . ?
O38 C84 1.387(16) . ?
O38 C166 1.541(17) . ?
C38 N39 1.411(15) . ?
N39 C40 1.339(14) . ?
C39 C141 1.59(2) . ?
O40 C126 1.460(15) . ?
C40 C41 1.388(17) . ?
C40 C206 1.594(18) . ?
C41 C42 1.338(18) . ?
N43 C44 1.317(17) . ?
N43 C48 1.320(15) . ?
C43 C61 1.541(16) . ?
O44 C74 1.41(2) . ?
O44 C95 1.460(17) . ?
C44 N966 1.419(15) . ?
C44 C45 1.443(18) . ?
C45 C46 1.323(16) . ?
C46 C47 1.513(17) . ?
O47 C810 1.434(16) . ?
O47 C221 1.514(14) . ?
C47 C50 1.420(17) . ?
C47 C48 1.427(18) . ?
O48 C156 1.25(2) . ?
C48 C49 1.422(17) . ?
O49 C81 1.259(15) . ?
C49 C52 1.399(17) . ?
C49 C204 1.499(16) . ?
C50 C51 1.385(18) . ?
C51 C52 1.391(18) . ?
C51 C56 1.480(19) . ?
C52 N53 1.387(15) . ?
N53 C54 1.37(2) . ?
C53 C57 1.47(2) . ?
O54 C208 1.226(19) . ?
C54 C55 1.40(2) . ?
C54 C176 1.50(2) . ?
C55 C56 1.36(2) . ?
N57 C58 1.345(18) . ?
N57 C62 1.394(15) . ?
C57 C154 1.45(2) . ?
C57 C179 1.54(2) . ?
O58 C98 1.357(16) . ?
O58 C150 1.416(16) . ?
C58 C59 1.40(2) . ?
C59 C60 1.40(2) . ?
Cl60 C164 1.784(14) . ?
N1A C232 1.390(16) . ?
N1A C96 1.377(17) . ?
C60 C63 1.457(19) . ?
Cl61 C164 1.799(15) . ?
Cl62 C164 1.752(13) . ?
C67 N604 1.371(16) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 N67 1.3900 . ?
N67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C68 C180 1.44(3) . ?
C69 C70 1.3900 . ?
N71 C72 1.31(2) . ?
N71 C76 1.40(2) . ?
C72 C73 1.48(2) . ?
C72 C146 1.49(3) . ?
C73 C74 1.36(2) . ?
C74 C75 1.40(2) . ?
C75 C78 1.41(2) . ?
C75 C76 1.50(2) . ?
C76 C77 1.44(2) . ?
C77 C80 1.35(2) . ?
C77 C236 1.56(2) . ?
C78 C79 1.34(2) . ?
C79 C84 1.42(2) . ?
C79 C80 1.49(2) . ?
C80 N81 1.37(2) . ?
N81 C82 1.26(2) . ?
C81 C110 1.453(16) . ?
C82 C83 1.51(2) . ?
C83 C84 1.349(19) . ?
N85 C86 1.35(2) . ?
N85 C90 1.394(18) . ?
C85 C109 1.452(18) . ?
C85 C909 1.495(18) . ?
C85 C123 1.543(18) . ?
C86 C87 1.46(2) . ?
C86 C156 1.50(2) . ?
C87 C88 1.352(19) . ?
C88 C89 1.45(2) . ?
C89 C92 1.375(19) . ?
C89 C90 1.42(2) . ?
C90 C91 1.41(2) . ?
C91 C153 1.420(18) . ?
C91 C94 1.45(2) . ?
C92 C93 1.461(19) . ?
C93 C94 1.47(2) . ?
C93 C98 1.491(18) . ?
C94 N95 1.336(17) . ?
N95 C96 1.320(17) . ?
C95 C151 1.59(3) . ?
C96 C97 1.455(19) . ?
C97 C98 1.373(18) . ?
N99 C100 1.313(16) . ?
N99 C104 1.399(13) . ?
C99 C226 1.55(2) . ?
C100 C101 1.487(18) . ?
C100 C232 1.526(19) . ?
C101 C102 1.354(17) . ?
C102 C105 1.469(17) . ?
C103 C104 1.3900 . ?
C103 C108 1.3900 . ?
C103 C961 1.493(14) . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 N109 1.3900 . ?
N109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
N113 C114 1.304(15) . ?
N113 C118 1.301(16) . ?
C113 C197 1.29(2) . ?
C113 C217 1.52(2) . ?
C113 C218 1.57(2) . ?
C114 C115 1.458(17) . ?
C115 C116 1.368(17) . ?
C116 C117 1.438(18) . ?
C117 C120 1.434(18) . ?
C117 C118 1.444(18) . ?
C118 C119 1.499(19) . ?
C119 C122 1.396(17) . ?
C119 C220 1.521(15) . ?
C120 C121 1.381(17) . ?
C121 C810 1.45(2) . ?
C121 C122 1.489(17) . ?
C122 N123 1.395(15) . ?
N123 C124 1.318(16) . ?
C124 C125 1.408(19) . ?
C124 C219 1.486(18) . ?
C125 C810 1.350(19) . ?
N126 C127 1.312(14) . ?
N126 C131 1.375(15) . ?
C127 N613 1.422(15) . ?
C127 C128 1.459(16) . ?
C128 C129 1.396(15) . ?
C129 C130 1.437(17) . ?
C130 C133 1.370(16) . ?
C130 C131 1.447(16) . ?
C131 C132 1.392(16) . ?
C132 C135 1.417(17) . ?
C132 C210 1.518(16) . ?
C133 C134 1.425(16) . ?
C134 C135 1.419(16) . ?
C134 C139 1.457(16) . ?
C135 N136 1.310(15) . ?
N136 C137 1.399(17) . ?
C136 C172 1.563(17) . ?
C137 C138 1.390(17) . ?
C137 C208 1.49(2) . ?
C138 C139 1.369(16) . ?
C140 C144 1.49(3) . ?
C141 C192 1.53(3) . ?
C141 C169 1.56(2) . ?
C142 C143 1.51(2) . ?
C144 C182 1.51(3) . ?
C144 C166 1.58(2) . ?
C146 O503 1.25(2) . ?
C146 O502 1.29(3) . ?
C149 N602 1.372(17) . ?
C150 C183 1.60(2) . ?
C151 C201 1.22(3) . ?
C151 C187 1.50(3) . ?
C152 C234 1.29(3) . ?
C152 C181 1.54(4) . ?
C152 C190 1.49(3) . ?
C155 C163 1.47(2) . ?
C157 C163 1.32(2) . ?
C158 C211 1.380(19) . ?
C159 C226 1.61(2) . ?
C160 C198 1.28(2) . ?
C160 C901 1.498(18) . ?
C160 C165 1.537(19) . ?
C161 C174 1.55(2) . ?
C162 C172 1.35(2) . ?
C163 C188 1.64(2) . ?
C167 C230 1.540(19) . ?
C168 C900 1.49(2) . ?
C168 C177 1.54(2) . ?
C168 C170 1.580(19) . ?
C171 C195 1.33(3) . ?
C171 C231 1.49(2) . ?
C171 C186 1.68(2) . ?
C172 C202 1.568(17) . ?
C173 C178 1.44(3) . ?
C173 C199 1.50(3) . ?
C174 C221 1.53(2) . ?
C174 C224 1.62(2) . ?
C175 C960 1.592(17) . ?
C178 C184 1.40(2) . ?
C180 O501 1.13(4) . ?
C180 O500 1.47(3) . ?
C183 C213 1.50(2) . ?
C183 C193 1.54(3) . ?
C189 C191 1.34(2) . ?
C191 C199 1.52(3) . ?
C200 O500 1.48(2) . ?
C203 C960 1.479(18) . ?
C206 N966 1.366(17) . ?
C211 C800 1.537(18) . ?
C211 C214 1.636(19) . ?
C219 N613 1.343(16) . ?
C225 C960 1.552(18) . ?
C226 C228 1.55(2) . ?
C229 C230 1.522(19) . ?
C230 C819 1.557(18) . ?
C235 O502 1.498(17) . ?
 
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
O922 C1 O40 126.1(16) . . ?
O922 C1 C2 117(2) . . ?
O40 C1 C2 116.8(18) . . ?
C81 N2 C114 131.6(12) . . ?
C129 O7 C217 118.4(9) . . ?
C32 O8 C909 115.6(12) . . ?
C46 O9 C901 117.2(10) . . ?
C139 O10 C800 116.1(11) . . ?
C102 O11 C819 116.6(12) . . ?
C176 N12 C58 134.0(15) . . ?
C14 O13 C145 119.6(11) . . ?
C42 O14 C136 115.2(12) . . ?
C116 O17 C225 117.8(11) . . ?
C208 O18 C207 116.3(13) . . ?
C112 O19 C99 119.1(9) . . ?
C60 O20 C181 119.2(15) . . ?
C156 N20 C82 134.7(19) . . ?
C2 N1 C6 120.0 . . ?
C3 C2 N1 120.0 . . ?
C3 C2 C1 124.5(13) . . ?
N1 C2 C1 115.4(13) . . ?
C2 C3 C4 120.0 . . ?
O55 C4 C3 121.4(6) . . ?
O55 C4 C5 118.6(6) . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C10 120.0 . . ?
C4 C5 C10 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 N1 120.0 . . ?
C5 C6 N1 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 C921 117.5(6) . . ?
C8 C7 C921 122.5(6) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 N11 116.8(7) . . ?
C9 C8 N11 123.0(7) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 C14 123.0(9) . . ?
C8 C9 C14 117.0(9) . . ?
C9 C10 C5 120.0 . . ?
O55 C11 C142 111.1(13) . . ?
C12 N11 C8 116.9(11) . . ?
N11 C12 N602 113.9(15) . . ?
N11 C12 C13 124.4(12) . . ?
N602 C12 C13 121.6(15) . . ?
C14 C13 C12 115.9(13) . . ?
O13 C14 C13 120.3(13) . . ?
O13 C14 C9 117.2(14) . . ?
C13 C14 C9 122.5(14) . . ?
C16 N15 C20 120.0 . . ?
N15 C16 C17 120.0 . . ?
N15 C16 C149 115.5(9) . . ?
C17 C16 C149 124.3(9) . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 O26 120.6(6) . . ?
C19 C18 O26 119.1(6) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 C24 120.0 . . ?
C18 C19 C24 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 N15 120.0 . . ?
C19 C20 N15 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 C71 121.9(6) . . ?
C22 C21 C71 117.9(6) . . ?
N25 C22 C23 120.3(8) . . ?
N25 C22 C21 119.4(8) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C28 118.8(8) . . ?
C24 C23 C28 121.2(8) . . ?
C23 C24 C19 120.0 . . ?
C56 O23 C900 113.5(12) . . ?
C26 N25 C22 120.9(12) . . ?
C147 C25 C29 110.7(15) . . ?
C147 C25 C145 110.3(14) . . ?
C29 C25 C145 110.2(15) . . ?
C18 O26 C39 117.8(10) . . ?
N25 C26 N604 119.3(13) . . ?
N25 C26 C27 125.8(15) . . ?
N604 C26 C27 114.9(15) . . ?
C28 C27 C26 112.1(14) . . ?
O29 C28 C27 121.1(14) . . ?
O29 C28 C23 117.4(13) . . ?
C27 C28 C23 121.5(12) . . ?
C28 O29 C53 120.4(12) . . ?
C30 N29 C34 115.3(11) . . ?
C88 O30 C231 117.3(13) . . ?
N29 C30 C31 126.8(12) . . ?
N29 C30 C67 121.9(15) . . ?
C31 C30 C67 110.9(16) . . ?
C32 C31 C30 117.1(14) . . ?
C31 C32 O8 126.5(15) . . ?
C31 C32 C33 119.7(15) . . ?
O8 C32 C33 113.8(16) . . ?
C36 C33 C32 123.4(15) . . ?
C36 C33 C34 121.7(13) . . ?
C32 C33 C34 114.8(13) . . ?
C70 O34 C155 119.9(13) . . ?
N29 C34 C33 126.1(11) . . ?
N29 C34 C35 115.5(13) . . ?
C33 C34 C35 118.3(13) . . ?
C38 C35 C34 117.5(13) . . ?
C38 C35 C185 122.7(14) . . ?
C34 C35 C185 119.4(13) . . ?
C33 C36 C37 123.5(13) . . ?
C36 C37 C38 116.7(14) . . ?
C36 C37 C42 127.3(15) . . ?
C38 C37 C42 115.8(14) . . ?
C84 O38 C166 117.8(14) . . ?
C35 C38 N39 118.7(14) . . ?
C35 C38 C37 122.1(14) . . ?
N39 C38 C37 119.0(13) . . ?
C40 N39 C38 117.8(11) . . ?
O26 C39 C141 106.3(12) . . ?
C1 O40 C126 111.1(13) . . ?
N39 C40 C41 128.1(13) . . ?
N39 C40 C206 115.2(14) . . ?
C41 C40 C206 116.7(15) . . ?
C42 C41 C40 115.7(14) . . ?
C41 C42 O14 127.7(15) . . ?
C41 C42 C37 123.1(15) . . ?
O14 C42 C37 109.0(16) . . ?
C44 N43 C48 117.5(13) . . ?
C74 O44 C95 116.4(15) . . ?
N43 C44 N966 116.1(14) . . ?
N43 C44 C45 126.6(13) . . ?
N966 C44 C45 117.3(16) . . ?
C46 C45 C44 116.3(13) . . ?
C45 C46 O9 127.3(14) . . ?
C45 C46 C47 120.4(13) . . ?
O9 C46 C47 112.0(14) . . ?
C810 O47 C221 113.0(12) . . ?
C50 C47 C48 121.9(14) . . ?
C50 C47 C46 123.2(15) . . ?
C48 C47 C46 114.8(14) . . ?
N43 C48 C47 124.2(15) . . ?
N43 C48 C49 118.6(14) . . ?
C47 C48 C49 116.9(14) . . ?
C52 C49 C48 120.9(14) . . ?
C52 C49 C204 119.8(14) . . ?
C48 C49 C204 119.0(12) . . ?
C51 C50 C47 117.7(13) . . ?
C50 C51 C52 122.4(13) . . ?
C50 C51 C56 120.7(19) . . ?
C52 C51 C56 116.8(18) . . ?
C49 C52 N53 118.0(15) . . ?
C49 C52 C51 119.6(13) . . ?
N53 C52 C51 122.3(15) . . ?
C54 N53 C52 116.3(14) . . ?
C57 C53 O29 109.2(13) . . ?
N53 C54 C55 127.2(16) . . ?
N53 C54 C176 117.1(19) . . ?
C55 C54 C176 116(2) . . ?
C4 O55 C11 118.9(10) . . ?
C56 C55 C54 115.0(17) . . ?
C55 C56 O23 126.2(15) . . ?
C55 C56 C51 122.2(19) . . ?
O23 C56 C51 112(2) . . ?
C58 N57 C62 117.4(15) . . ?
C154 C57 C53 108.1(17) . . ?
C154 C57 C179 112.3(18) . . ?
C53 C57 C179 114.8(18) . . ?
C98 O58 C150 113.2(11) . . ?
N57 C58 N12 113.6(16) . . ?
N57 C58 C59 124.0(19) . . ?
N12 C58 C59 122.2(19) . . ?
C60 C59 C58 118.0(16) . . ?
C232 N1A C96 130.9(14) . . ?
O20 C60 C59 125.1(17) . . ?
O20 C60 C63 115.1(18) . . ?
C59 C60 C63 119.7(14) . . ?
O16 C67 N604 120.0(18) . . ?
O16 C67 C30 125.4(15) . . ?
N604 C67 C30 114.4(16) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C43 124.6(9) . . ?
C66 C61 C43 115.4(9) . . ?
N57 C62 C63 123.5(10) . . ?
N57 C62 C61 116.5(10) . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 C60 116.8(11) . . ?
C64 C63 C60 123.2(11) . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 C70 120.0 . . ?
C64 C65 C70 120.0 . . ?
C65 C66 N67 120.0 . . ?
C65 C66 C61 120.0 . . ?
N67 C66 C61 120.0 . . ?
C68 N67 C66 120.0 . . ?
N67 C68 C69 120.0 . . ?
N67 C68 C180 121.4(18) . . ?
C69 C68 C180 118.5(18) . . ?
C70 C69 C68 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 O34 125.0(8) . . ?
C65 C70 O34 115.0(8) . . ?
C72 N71 C76 117.0(18) . . ?
N71 C72 C73 124(2) . . ?
N71 C72 C146 116(2) . . ?
C73 C72 C146 120(2) . . ?
C74 C73 C72 120(2) . . ?
C73 C74 C75 119(2) . . ?
C73 C74 O44 129.7(18) . . ?
C75 C74 O44 111(2) . . ?
C78 C75 C74 126(2) . . ?
C78 C75 C76 115(2) . . ?
C74 C75 C76 119(2) . . ?
N71 C76 C77 118(2) . . ?
N71 C76 C75 121.2(16) . . ?
C77 C76 C75 121(2) . . ?
C80 C77 C76 117.4(19) . . ?
C80 C77 C236 122.9(19) . . ?
C76 C77 C236 119.1(17) . . ?
C79 C78 C75 126.4(19) . . ?
C78 C79 C84 128(2) . . ?
C78 C79 C80 115.7(17) . . ?
C84 C79 C80 116.6(18) . . ?
N81 C80 C77 119(2) . . ?
N81 C80 C79 116(2) . . ?
C77 C80 C79 124.4(17) . . ?
C82 N81 C80 126(2) . . ?
O49 C81 N2 124.0(14) . . ?
O49 C81 C110 118.8(16) . . ?
N2 C81 C110 117.0(14) . . ?
N81 C82 N20 123.2(19) . . ?
N81 C82 C83 121(2) . . ?
N20 C82 C83 115(2) . . ?
C84 C83 C82 114.6(18) . . ?
O38 C84 C83 124(2) . . ?
O38 C84 C79 111.2(17) . . ?
C83 C84 C79 124.7(18) . . ?
C86 N85 C90 116.9(15) . . ?
C109 C85 C909 113.3(15) . . ?
C109 C85 C123 113.8(14) . . ?
C909 C85 C123 110.1(14) . . ?
N85 C86 C87 127.7(16) . . ?
N85 C86 C156 114(2) . . ?
C87 C86 C156 118(2) . . ?
C88 C87 C86 115.8(17) . . ?
O30 C88 C87 123.5(16) . . ?
O30 C88 C89 118.7(16) . . ?
C87 C88 C89 117.7(17) . . ?
C92 C89 C90 120.1(15) . . ?
C92 C89 C88 115.9(18) . . ?
C90 C89 C88 124.1(17) . . ?
C91 C90 N85 118.8(17) . . ?
C91 C90 C89 123.5(16) . . ?
N85 C90 C89 117.5(16) . . ?
C90 C91 C153 120.7(17) . . ?
C90 C91 C94 115.7(17) . . ?
C153 C91 C94 123.0(16) . . ?
C89 C92 C93 121.8(15) . . ?
C94 C93 C98 116.2(15) . . ?
C94 C93 C92 115.9(17) . . ?
C98 C93 C92 127.7(16) . . ?
N95 C94 C93 120.3(17) . . ?
N95 C94 C91 117.1(16) . . ?
C93 C94 C91 122.6(17) . . ?
C94 N95 C96 123.1(15) . . ?
O44 C95 C151 108.3(17) . . ?
N95 C96 N1A 121.3(15) . . ?
N95 C96 C97 122.0(15) . . ?
N1A C96 C97 116.6(17) . . ?
C98 C97 C96 118.2(15) . . ?
O58 C98 C97 131.0(14) . . ?
O58 C98 C93 109.2(15) . . ?
C97 C98 C93 119.7(14) . . ?
C100 N99 C104 115.3(12) . . ?
O19 C99 C226 108.4(13) . . ?
N99 C100 C101 126.8(13) . . ?
N99 C100 C232 119.1(17) . . ?
C101 C100 C232 114.0(16) . . ?
C102 C101 C100 115.4(14) . . ?
O11 C102 C101 124.0(15) . . ?
O11 C102 C105 115.3(13) . . ?
C101 C102 C105 119.8(14) . . ?
C104 C103 C108 120.0 . . ?
C104 C103 C961 121.4(7) . . ?
C108 C103 C961 118.5(7) . . ?
C103 C104 C105 120.0 . . ?
C103 C104 N99 116.3(8) . . ?
C105 C104 N99 123.7(8) . . ?
C104 C105 C106 120.0 . . ?
C104 C105 C102 117.8(10) . . ?
C106 C105 C102 121.9(10) . . ?
C107 C106 C105 120.0 . . ?
C106 C107 C108 120.0 . . ?
C106 C107 C112 120.0 . . ?
C108 C107 C112 120.0 . . ?
N109 C108 C107 120.0 . . ?
N109 C108 C103 120.0 . . ?
C107 C108 C103 120.0 . . ?
C108 N109 C110 120.0 . . ?
C111 C110 N109 120.0 . . ?
C111 C110 C81 123.6(10) . . ?
N109 C110 C81 116.1(10) . . ?
C112 C111 C110 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 O19 121.2(7) . . ?
C107 C112 O19 118.7(7) . . ?
C114 N113 C118 113.9(12) . . ?
C197 C113 C217 107(2) . . ?
C197 C113 C218 102(2) . . ?
C217 C113 C218 106.4(16) . . ?
N113 C114 N2 114.8(13) . . ?
N113 C114 C115 126.1(13) . . ?
N2 C114 C115 118.9(14) . . ?
C116 C115 C114 118.1(14) . . ?
O17 C116 C115 126.3(15) . . ?
O17 C116 C117 115.4(14) . . ?
C115 C116 C117 117.9(14) . . ?
C116 C117 C120 122.5(14) . . ?
C116 C117 C118 114.9(15) . . ?
C120 C117 C118 122.4(15) . . ?
N113 C118 C119 114.6(15) . . ?
N113 C118 C117 128.3(15) . . ?
C119 C118 C117 116.8(15) . . ?
C122 C119 C118 122.0(13) . . ?
C122 C119 C220 117.5(14) . . ?
C118 C119 C220 120.4(13) . . ?
C121 C120 C117 118.0(14) . . ?
C120 C121 C810 123.4(14) . . ?
C120 C121 C122 124.3(14) . . ?
C810 C121 C122 112.3(13) . . ?
N123 C122 C119 121.9(14) . . ?
N123 C122 C121 121.3(14) . . ?
C119 C122 C121 116.4(14) . . ?
C124 N123 C122 117.0(12) . . ?
N123 C124 C125 129.0(13) . . ?
N123 C124 C219 112.4(14) . . ?
C125 C124 C219 118.3(17) . . ?
C810 C125 C124 112.6(15) . . ?
C127 N126 C131 118.5(12) . . ?
N126 C127 N613 112.3(13) . . ?
N126 C127 C128 126.5(13) . . ?
N613 C127 C128 121.1(14) . . ?
C129 C128 C127 114.9(14) . . ?
O7 C129 C128 119.8(13) . . ?
O7 C129 C130 119.3(11) . . ?
C128 C129 C130 120.9(13) . . ?
C133 C130 C129 119.5(14) . . ?
C133 C130 C131 122.3(14) . . ?
C129 C130 C131 118.0(12) . . ?
N126 C131 C132 122.2(13) . . ?
N126 C131 C130 121.1(13) . . ?
C132 C131 C130 116.7(14) . . ?
C131 C132 C135 123.1(14) . . ?
C131 C132 C210 115.5(12) . . ?
C135 C132 C210 121.3(13) . . ?
C130 C133 C134 119.5(13) . . ?
C133 C134 C135 120.4(12) . . ?
C133 C134 C139 122.6(14) . . ?
C135 C134 C139 117.0(13) . . ?
N136 C135 C132 119.0(14) . . ?
N136 C135 C134 123.0(12) . . ?
C132 C135 C134 118.0(14) . . ?
C135 N136 C137 117.4(12) . . ?
O14 C136 C172 107.3(13) . . ?
N136 C137 C138 125.6(14) . . ?
N136 C137 C208 116.7(16) . . ?
C138 C137 C208 117.7(17) . . ?
C139 C138 C137 115.7(13) . . ?
C138 C139 O10 124.9(12) . . ?
C138 C139 C134 121.2(13) . . ?
O10 C139 C134 113.7(14) . . ?
C192 C141 C169 110(2) . . ?
C192 C141 C39 112.2(17) . . ?
C169 C141 C39 105.8(15) . . ?
C15 C142 C11 124(2) . . ?
C15 C142 C143 119(2) . . ?
C11 C142 C143 110.9(18) . . ?
C140 C144 C182 107(2) . . ?
C140 C144 C166 112.2(19) . . ?
C182 C144 C166 106.8(18) . . ?
O13 C145 C25 113.7(13) . . ?
O503 C146 O502 129(2) . . ?
O503 C146 C72 117(3) . . ?
O502 C146 C72 113(2) . . ?
Cl3 C148 Cl1 126.5(17) . . ?
Cl3 C148 Cl2 103.9(13) . . ?
Cl1 C148 Cl2 97.5(14) . . ?
O33 C149 N602 130.0(14) . . ?
O33 C149 C16 115.0(13) . . ?
N602 C149 C16 114.8(14) . . ?
O58 C150 C183 108.8(14) . . ?
C201 C151 C187 125(3) . . ?
C201 C151 C95 124(3) . . ?
C187 C151 C95 110(2) . . ?
C234 C152 C181 110(3) . . ?
C234 C152 C190 112(3) . . ?
C181 C152 C190 111(3) . . ?
C163 C155 O34 105.9(16) . . ?
O48 C156 N20 124(2) . . ?
O48 C156 C86 118(2) . . ?
N20 C156 C86 118(2) . . ?
C198 C160 C901 122.5(18) . . ?
C198 C160 C165 123.6(17) . . ?
C901 C160 C165 110.4(15) . . ?
C157 C163 C155 114(2) . . ?
C157 C163 C188 101.2(19) . . ?
C155 C163 C188 115(2) . . ?
Cl62 C164 Cl60 103.8(9) . . ?
Cl62 C164 Cl61 106.0(9) . . ?
Cl60 C164 Cl61 99.1(8) . . ?
O38 C166 C144 106.8(16) . . ?
C900 C168 C177 115.2(19) . . ?
C900 C168 C170 108.1(16) . . ?
C177 C168 C170 107.6(15) . . ?
C195 C171 C231 116(2) . . ?
C195 C171 C186 115(2) . . ?
C231 C171 C186 110.3(17) . . ?
C162 C172 C202 106(2) . . ?
C162 C172 C136 104(2) . . ?
C202 C172 C136 104.7(18) . . ?
C178 C173 C199 117(2) . . ?
C221 C174 C161 106.6(16) . . ?
C221 C174 C224 105.0(16) . . ?
C161 C174 C224 104.4(18) . . ?
O37 C176 N12 120.7(17) . . ?
O37 C176 C54 124.8(18) . . ?
N12 C176 C54 114.1(18) . . ?
C184 C178 C173 110(3) . . ?
O501 C180 C68 130(3) . . ?
O501 C180 O500 119(3) . . ?
C68 C180 O500 110(3) . . ?
O20 C181 C152 108.5(19) . . ?
C213 C183 C193 120(2) . . ?
C213 C183 C150 106(2) . . ?
C193 C183 C150 105.6(18) . . ?
C189 C191 C199 129(2) . . ?
Cl7 C194 Cl8 97(2) . . ?
Cl7 C194 Cl9 109.8(13) . . ?
Cl8 C194 Cl9 93(2) . . ?
Cl10 C196 Cl12 125(4) . . ?
Cl10 C196 Cl11 108.5(19) . . ?
Cl12 C196 Cl11 102.6(15) . . ?
C173 C199 C191 131(2) . . ?
Cl20 C205 Cl21 104.0(18) . . ?
Cl20 C205 Cl22 91.4(13) . . ?
Cl21 C205 Cl22 103(2) . . ?
O12 C206 N966 129.5(13) . . ?
O12 C206 C40 117.6(15) . . ?
N966 C206 C40 112.7(15) . . ?
O54 C208 O18 121.6(18) . . ?
O54 C208 C137 121.9(19) . . ?
O18 C208 C137 116.3(18) . . ?
C158 C211 C800 115.8(15) . . ?
C158 C211 C214 113.8(16) . . ?
C800 C211 C214 101.0(13) . . ?
O7 C217 C113 106.9(11) . . ?
O24 C219 N613 124.4(13) . . ?
O24 C219 C124 120.3(15) . . ?
N613 C219 C124 115.3(15) . . ?
C174 C221 O47 103.1(12) . . ?
O17 C225 C960 106.3(11) . . ?
C99 C226 C228 110.3(16) . . ?
C99 C226 C159 102.4(17) . . ?
C228 C226 C159 107.9(18) . . ?
C167 C230 C229 111.1(14) . . ?
C167 C230 C819 110.1(14) . . ?
C229 C230 C819 111.3(13) . . ?
O30 C231 C171 109.6(15) . . ?
O15 C232 N1A 123.3(16) . . ?
O15 C232 C100 124.5(16) . . ?
N1A C232 C100 112.2(16) . . ?
Cl5 C237 Cl6 111.3(10) . . ?
Cl5 C237 Cl4 110.3(9) . . ?
Cl6 C237 Cl4 103.6(13) . . ?
C180 O500 C200 111.3(19) . . ?
C146 O502 C235 114.5(17) . . ?
C149 N602 C12 127.2(13) . . ?
C67 N604 C26 134.2(15) . . ?
C219 N613 C127 131.8(12) . . ?
O10 C800 C211 103.6(11) . . ?
C125 C810 O47 122.6(18) . . ?
C125 C810 C121 127.0(15) . . ?
O47 C810 C121 110.5(14) . . ?
O11 C819 C230 107.9(12) . . ?
C168 C900 O23 103.5(14) . . ?
O9 C901 C160 110.2(13) . . ?
O8 C909 C85 107.8(12) . . ?
C203 C960 C225 90.7(17) . . ?
C203 C960 C175 91.4(16) . . ?
C225 C960 C175 100.8(15) . . ?
C206 N966 C44 128.3(13) . . ?
 
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 N1 C2 C3 0.0 . . . . ?
C6 N1 C2 C1 177.6(8) . . . . ?
O922 C1 C2 C3 -5.7(19) . . . . ?
O40 C1 C2 C3 179.8(10) . . . . ?
O922 C1 C2 N1 176.8(13) . . . . ?
O40 C1 C2 N1 2.4(16) . . . . ?
N1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -177.4(9) . . . . ?
C2 C3 C4 O55 178.9(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
O55 C4 C5 C6 -179.0(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
O55 C4 C5 C10 1.0(8) . . . . ?
C3 C4 C5 C10 180.0 . . . . ?
C4 C5 C6 C7 180.0 . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 N1 0.0 . . . . ?
C10 C5 C6 N1 180.0 . . . . ?
C2 N1 C6 C7 180.0 . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
N1 C6 C7 C8 180.0 . . . . ?
C5 C6 C7 C921 179.2(8) . . . . ?
N1 C6 C7 C921 -0.8(8) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C921 C7 C8 C9 -179.2(8) . . . . ?
C6 C7 C8 N11 -175.3(7) . . . . ?
C921 C7 C8 N11 5.5(8) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
N11 C8 C9 C10 175.0(8) . . . . ?
C7 C8 C9 C14 -179.8(8) . . . . ?
N11 C8 C9 C14 -4.8(10) . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C14 C9 C10 C5 179.8(8) . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C4 C5 C10 C9 180.0 . . . . ?
C7 C8 N11 C12 179.0(8) . . . . ?
C9 C8 N11 C12 3.8(13) . . . . ?
C8 N11 C12 N602 -180.0(10) . . . . ?
C8 N11 C12 C13 -2.4(18) . . . . ?
N11 C12 C13 C14 2(2) . . . . ?
N602 C12 C13 C14 179.6(13) . . . . ?
C145 O13 C14 C13 -4(2) . . . . ?
C145 O13 C14 C9 178.1(11) . . . . ?
C12 C13 C14 O13 179.0(11) . . . . ?
C12 C13 C14 C9 -3.1(19) . . . . ?
C10 C9 C14 O13 2.7(15) . . . . ?
C8 C9 C14 O13 -177.6(9) . . . . ?
C10 C9 C14 C13 -175.3(10) . . . . ?
C8 C9 C14 C13 4.5(16) . . . . ?
C20 N15 C16 C17 0.0 . . . . ?
C20 N15 C16 C149 176.0(8) . . . . ?
N15 C16 C17 C18 0.0 . . . . ?
C149 C16 C17 C18 -175.6(9) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 O26 173.8(8) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
O26 C18 C19 C20 -173.9(8) . . . . ?
C17 C18 C19 C24 180.0 . . . . ?
O26 C18 C19 C24 6.1(8) . . . . ?
C18 C19 C20 C21 180.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 N15 0.0 . . . . ?
C24 C19 C20 N15 180.0 . . . . ?
C16 N15 C20 C21 180.0 . . . . ?
C16 N15 C20 C19 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
N15 C20 C21 C22 180.0 . . . . ?
C19 C20 C21 C71 -174.1(8) . . . . ?
N15 C20 C21 C71 5.9(8) . . . . ?
C20 C21 C22 N25 -174.0(9) . . . . ?
C71 C21 C22 N25 0.3(9) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C71 C21 C22 C23 174.3(8) . . . . ?
N25 C22 C23 C24 174.0(9) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
N25 C22 C23 C28 -8.0(11) . . . . ?
C21 C22 C23 C28 178.1(10) . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C28 C23 C24 C19 -178.0(10) . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C18 C19 C24 C23 180.0 . . . . ?
C23 C22 N25 C26 3.1(17) . . . . ?
C21 C22 N25 C26 177.1(11) . . . . ?
C17 C18 O26 C39 -0.4(13) . . . . ?
C19 C18 O26 C39 173.4(9) . . . . ?
C22 N25 C26 N604 -179.3(11) . . . . ?
C22 N25 C26 C27 4(2) . . . . ?
N25 C26 C27 C28 -5(2) . . . . ?
N604 C26 C27 C28 177.7(13) . . . . ?
C26 C27 C28 O29 -178.6(14) . . . . ?
C26 C27 C28 C23 0(2) . . . . ?
C22 C23 C28 O29 -175.1(10) . . . . ?
C24 C23 C28 O29 2.9(17) . . . . ?
C22 C23 C28 C27 6.1(18) . . . . ?
C24 C23 C28 C27 -175.9(11) . . . . ?
C27 C28 O29 C53 -4(2) . . . . ?
C23 C28 O29 C53 177.0(13) . . . . ?
C34 N29 C30 C31 -1(2) . . . . ?
C34 N29 C30 C67 -174.1(13) . . . . ?
N29 C30 C31 C32 2(2) . . . . ?
C67 C30 C31 C32 175.9(13) . . . . ?
C30 C31 C32 O8 175.9(13) . . . . ?
C30 C31 C32 C33 -2(2) . . . . ?
C909 O8 C32 C31 -3(2) . . . . ?
C909 O8 C32 C33 175.5(12) . . . . ?
C31 C32 C33 C36 180.0(14) . . . . ?
O8 C32 C33 C36 2(2) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
O8 C32 C33 C34 -177.0(12) . . . . ?
C30 N29 C34 C33 0(2) . . . . ?
C30 N29 C34 C35 -175.7(12) . . . . ?
C36 C33 C34 N29 -178.9(14) . . . . ?
C32 C33 C34 N29 0(2) . . . . ?
C36 C33 C34 C35 -3(2) . . . . ?
C32 C33 C34 C35 175.4(13) . . . . ?
N29 C34 C35 C38 -177.8(12) . . . . ?
C33 C34 C35 C38 6(2) . . . . ?
N29 C34 C35 C185 -5(2) . . . . ?
C33 C34 C35 C185 178.6(13) . . . . ?
C32 C33 C36 C37 -177.7(13) . . . . ?
C34 C33 C36 C37 1(2) . . . . ?
C33 C36 C37 C38 -1(2) . . . . ?
C33 C36 C37 C42 -175.3(14) . . . . ?
C34 C35 C38 N39 178.4(12) . . . . ?
C185 C35 C38 N39 6(2) . . . . ?
C34 C35 C38 C37 -7(2) . . . . ?
C185 C35 C38 C37 -179.0(12) . . . . ?
C36 C37 C38 C35 4(2) . . . . ?
C42 C37 C38 C35 179.2(13) . . . . ?
C36 C37 C38 N39 179.2(12) . . . . ?
C42 C37 C38 N39 -6.0(18) . . . . ?
C35 C38 N39 C40 -179.3(12) . . . . ?
C37 C38 N39 C40 5.6(18) . . . . ?
C18 O26 C39 C141 177.3(13) . . . . ?
O922 C1 O40 C126 2(3) . . . . ?
C2 C1 O40 C126 175.9(13) . . . . ?
C38 N39 C40 C41 0(2) . . . . ?
C38 N39 C40 C206 177.0(11) . . . . ?
N39 C40 C41 C42 -6(2) . . . . ?
C206 C40 C41 C42 177.7(13) . . . . ?
C40 C41 C42 O14 179.7(14) . . . . ?
C40 C41 C42 C37 5(2) . . . . ?
C136 O14 C42 C41 -2(2) . . . . ?
C136 O14 C42 C37 173.9(13) . . . . ?
C36 C37 C42 C41 174.8(15) . . . . ?
C38 C37 C42 C41 1(2) . . . . ?
C36 C37 C42 O14 -1(2) . . . . ?
C38 C37 C42 O14 -175.1(12) . . . . ?
C48 N43 C44 N966 -174.9(12) . . . . ?
C48 N43 C44 C45 1(2) . . . . ?
N43 C44 C45 C46 3(2) . . . . ?
N966 C44 C45 C46 179.3(13) . . . . ?
C44 C45 C46 O9 -179.0(13) . . . . ?
C44 C45 C46 C47 -6(2) . . . . ?
C901 O9 C46 C45 -10(2) . . . . ?
C901 O9 C46 C47 176.3(12) . . . . ?
C45 C46 C47 C50 -172.2(15) . . . . ?
O9 C46 C47 C50 2(2) . . . . ?
C45 C46 C47 C48 4(2) . . . . ?
O9 C46 C47 C48 178.3(12) . . . . ?
C44 N43 C48 C47 -3(2) . . . . ?
C44 N43 C48 C49 -177.1(13) . . . . ?
C50 C47 C48 N43 176.9(14) . . . . ?
C46 C47 C48 N43 1(2) . . . . ?
C50 C47 C48 C49 -9(2) . . . . ?
C46 C47 C48 C49 174.8(12) . . . . ?
N43 C48 C49 C52 -178.1(13) . . . . ?
C47 C48 C49 C52 7(2) . . . . ?
N43 C48 C49 C204 -4(2) . . . . ?
C47 C48 C49 C204 -178.3(12) . . . . ?
C48 C47 C50 C51 4(2) . . . . ?
C46 C47 C50 C51 -179.8(14) . . . . ?
C47 C50 C51 C52 2(2) . . . . ?
C47 C50 C51 C56 178.6(14) . . . . ?
C48 C49 C52 N53 -178.2(12) . . . . ?
C204 C49 C52 N53 7(2) . . . . ?
C48 C49 C52 C51 -1(2) . . . . ?
C204 C49 C52 C51 -175.6(13) . . . . ?
C50 C51 C52 C49 -4(2) . . . . ?
C56 C51 C52 C49 179.8(13) . . . . ?
C50 C51 C52 N53 173.0(14) . . . . ?
C56 C51 C52 N53 -3(2) . . . . ?
C49 C52 N53 C54 -178.8(13) . . . . ?
C51 C52 N53 C54 4(2) . . . . ?
C28 O29 C53 C57 -170.1(16) . . . . ?
C52 N53 C54 C55 -2(2) . . . . ?
C52 N53 C54 C176 -177.8(13) . . . . ?
C3 C4 O55 C11 1.8(13) . . . . ?
C5 C4 O55 C11 -179.2(10) . . . . ?
C142 C11 O55 C4 -171.0(15) . . . . ?
N53 C54 C55 C56 -1(3) . . . . ?
C176 C54 C55 C56 174.6(16) . . . . ?
C54 C55 C56 O23 178.6(15) . . . . ?
C54 C55 C56 C51 2(3) . . . . ?
C900 O23 C56 C55 5(2) . . . . ?
C900 O23 C56 C51 -178.6(13) . . . . ?
C50 C51 C56 C55 -176.6(17) . . . . ?
C52 C51 C56 C55 0(3) . . . . ?
C50 C51 C56 O23 7(2) . . . . ?
C52 C51 C56 O23 -176.9(13) . . . . ?
O29 C53 C57 C154 -167.7(17) . . . . ?
O29 C53 C57 C179 66(2) . . . . ?
C62 N57 C58 N12 -177.6(11) . . . . ?
C62 N57 C58 C59 8(2) . . . . ?
C176 N12 C58 N57 -168.4(16) . . . . ?
C176 N12 C58 C59 6(3) . . . . ?
N57 C58 C59 C60 -10(3) . . . . ?
N12 C58 C59 C60 176.2(15) . . . . ?
C181 O20 C60 C59 -5(2) . . . . ?
C181 O20 C60 C63 172.2(14) . . . . ?
C58 C59 C60 O20 -177.0(14) . . . . ?
C58 C59 C60 C63 6(2) . . . . ?
N29 C30 C67 O16 -173.5(14) . . . . ?
C31 C30 C67 O16 13(2) . . . . ?
N29 C30 C67 N604 2(2) . . . . ?
C31 C30 C67 N604 -172.2(12) . . . . ?
C58 N57 C62 C63 -2.5(16) . . . . ?
C58 N57 C62 C61 176.1(11) . . . . ?
C66 C61 C62 N57 -178.6(8) . . . . ?
C43 C61 C62 N57 2.6(10) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C43 C61 C62 C63 -178.8(9) . . . . ?
N57 C62 C63 C64 178.5(9) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
N57 C62 C63 C60 -0.8(11) . . . . ?
C61 C62 C63 C60 -179.3(9) . . . . ?
O20 C60 C63 C62 -178.4(9) . . . . ?
C59 C60 C63 C62 -1.1(17) . . . . ?
O20 C60 C63 C64 2.3(16) . . . . ?
C59 C60 C63 C64 179.6(11) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C60 C63 C64 C65 179.3(9) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C63 C64 C65 C70 180.0 . . . . ?
C64 C65 C66 N67 180.0 . . . . ?
C70 C65 C66 N67 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C70 C65 C66 C61 180.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C43 C61 C66 C65 178.9(8) . . . . ?
C62 C61 C66 N67 180.0 . . . . ?
C43 C61 C66 N67 -1.1(8) . . . . ?
C65 C66 N67 C68 0.0 . . . . ?
C61 C66 N67 C68 180.0 . . . . ?
C66 N67 C68 C69 0.0 . . . . ?
C66 N67 C68 C180 -176.5(15) . . . . ?
N67 C68 C69 C70 0.0 . . . . ?
C180 C68 C69 C70 176.6(15) . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C68 C69 C70 O34 -177.3(9) . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C64 C65 C70 C69 180.0 . . . . ?
C66 C65 C70 O34 177.6(8) . . . . ?
C64 C65 C70 O34 -2.4(8) . . . . ?
C155 O34 C70 C69 5.1(14) . . . . ?
C155 O34 C70 C65 -172.3(10) . . . . ?
C76 N71 C72 C73 0(3) . . . . ?
C76 N71 C72 C146 -175.5(14) . . . . ?
N71 C72 C73 C74 2(3) . . . . ?
C146 C72 C73 C74 177.2(17) . . . . ?
C72 C73 C74 C75 -1(3) . . . . ?
C72 C73 C74 O44 179.9(17) . . . . ?
C95 O44 C74 C73 2(3) . . . . ?
C95 O44 C74 C75 -177.5(15) . . . . ?
C73 C74 C75 C78 -173.2(18) . . . . ?
O44 C74 C75 C78 6(3) . . . . ?
C73 C74 C75 C76 -1(3) . . . . ?
O44 C74 C75 C76 178.0(14) . . . . ?
C72 N71 C76 C77 175.4(14) . . . . ?
C72 N71 C76 C75 -3(2) . . . . ?
C78 C75 C76 N71 176.0(14) . . . . ?
C74 C75 C76 N71 3(2) . . . . ?
C78 C75 C76 C77 -2(2) . . . . ?
C74 C75 C76 C77 -174.8(15) . . . . ?
N71 C76 C77 C80 -179.4(15) . . . . ?
C75 C76 C77 C80 -1(2) . . . . ?
N71 C76 C77 C236 9(2) . . . . ?
C75 C76 C77 C236 -172.6(14) . . . . ?
C74 C75 C78 C79 176.3(18) . . . . ?
C76 C75 C78 C79 4(3) . . . . ?
C75 C78 C79 C84 176.5(18) . . . . ?
C75 C78 C79 C80 -2(3) . . . . ?
C76 C77 C80 N81 177.2(15) . . . . ?
C236 C77 C80 N81 -12(3) . . . . ?
C76 C77 C80 C79 3(3) . . . . ?
C236 C77 C80 C79 174.1(15) . . . . ?
C78 C79 C80 N81 -175.7(15) . . . . ?
C84 C79 C80 N81 5(2) . . . . ?
C78 C79 C80 C77 -2(3) . . . . ?
C84 C79 C80 C77 179.5(16) . . . . ?
C77 C80 N81 C82 177(2) . . . . ?
C79 C80 N81 C82 -8(3) . . . . ?
C114 N2 C81 O49 7(3) . . . . ?
C114 N2 C81 C110 -178.3(12) . . . . ?
C80 N81 C82 N20 178.0(17) . . . . ?
C80 N81 C82 C83 7(3) . . . . ?
C156 N20 C82 N81 -179(2) . . . . ?
C156 N20 C82 C83 -8(3) . . . . ?
N81 C82 C83 C84 -3(3) . . . . ?
N20 C82 C83 C84 -174.9(15) . . . . ?
C166 O38 C84 C83 11(2) . . . . ?
C166 O38 C84 C79 -167.6(13) . . . . ?
C82 C83 C84 O38 -177.5(15) . . . . ?
C82 C83 C84 C79 1(2) . . . . ?
C78 C79 C84 O38 -2(3) . . . . ?
C80 C79 C84 O38 176.4(13) . . . . ?
C78 C79 C84 C83 178.6(17) . . . . ?
C80 C79 C84 C83 -3(3) . . . . ?
C90 N85 C86 C87 -7(3) . . . . ?
C90 N85 C86 C156 -176.8(16) . . . . ?
N85 C86 C87 C88 4(3) . . . . ?
C156 C86 C87 C88 173.4(18) . . . . ?
C231 O30 C88 C87 5(3) . . . . ?
C231 O30 C88 C89 -178.5(15) . . . . ?
C86 C87 C88 O30 176.7(16) . . . . ?
C86 C87 C88 C89 1(3) . . . . ?
O30 C88 C89 C92 1(2) . . . . ?
C87 C88 C89 C92 177.8(17) . . . . ?
O30 C88 C89 C90 -177.6(17) . . . . ?
C87 C88 C89 C90 -1(3) . . . . ?
C86 N85 C90 C91 -178.4(18) . . . . ?
C86 N85 C90 C89 5(3) . . . . ?
C92 C89 C90 C91 3(3) . . . . ?
C88 C89 C90 C91 -177.9(18) . . . . ?
C92 C89 C90 N85 179.2(16) . . . . ?
C88 C89 C90 N85 -2(3) . . . . ?
N85 C90 C91 C153 -2(3) . . . . ?
C89 C90 C91 C153 173.9(18) . . . . ?
N85 C90 C91 C94 -173.6(17) . . . . ?
C89 C90 C91 C94 2(3) . . . . ?
C90 C89 C92 C93 -7(3) . . . . ?
C88 C89 C92 C93 174.3(15) . . . . ?
C89 C92 C93 C94 4(3) . . . . ?
C89 C92 C93 C98 179.6(16) . . . . ?
C98 C93 C94 N95 6(3) . . . . ?
C92 C93 C94 N95 -178.3(16) . . . . ?
C98 C93 C94 C91 -174.4(16) . . . . ?
C92 C93 C94 C91 1(3) . . . . ?
C90 C91 C94 N95 175.1(17) . . . . ?
C153 C91 C94 N95 4(3) . . . . ?
C90 C91 C94 C93 -5(3) . . . . ?
C153 C91 C94 C93 -175.8(18) . . . . ?
C93 C94 N95 C96 -1(3) . . . . ?
C91 C94 N95 C96 179.1(16) . . . . ?
C74 O44 C95 C151 -176.6(19) . . . . ?
C94 N95 C96 N1A 174.0(16) . . . . ?
C94 N95 C96 C97 -3(3) . . . . ?
C232 N1A C96 N95 168.0(14) . . . . ?
C232 N1A C96 C97 -15(2) . . . . ?
N95 C96 C97 C98 2(2) . . . . ?
N1A C96 C97 C98 -175.0(13) . . . . ?
C150 O58 C98 C97 10(2) . . . . ?
C150 O58 C98 C93 -171.1(12) . . . . ?
C96 C97 C98 O58 -178.1(14) . . . . ?
C96 C97 C98 C93 3(2) . . . . ?
C94 C93 C98 O58 174.0(14) . . . . ?
C92 C93 C98 O58 -1(2) . . . . ?
C94 C93 C98 C97 -7(2) . . . . ?
C92 C93 C98 C97 178.2(15) . . . . ?
C112 O19 C99 C226 172.3(13) . . . . ?
C104 N99 C100 C101 3.2(19) . . . . ?
C104 N99 C100 C232 179.1(10) . . . . ?
N99 C100 C101 C102 -6(2) . . . . ?
C232 C100 C101 C102 177.6(12) . . . . ?
C819 O11 C102 C101 6.0(19) . . . . ?
C819 O11 C102 C105 175.4(10) . . . . ?
C100 C101 C102 O11 179.5(12) . . . . ?
C100 C101 C102 C105 10.6(18) . . . . ?
C108 C103 C104 C105 0.0 . . . . ?
C961 C103 C104 C105 -176.3(8) . . . . ?
C108 C103 C104 N99 176.9(8) . . . . ?
C961 C103 C104 N99 0.6(9) . . . . ?
C100 N99 C104 C103 178.1(9) . . . . ?
C100 N99 C104 C105 -5.1(14) . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
N99 C104 C105 C106 -176.7(8) . . . . ?
C103 C104 C105 C102 -173.5(8) . . . . ?
N99 C104 C105 C102 9.8(10) . . . . ?
O11 C102 C105 C104 177.4(8) . . . . ?
C101 C102 C105 C104 -12.7(15) . . . . ?
O11 C102 C105 C106 4.0(14) . . . . ?
C101 C102 C105 C106 173.9(9) . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C102 C105 C106 C107 173.2(8) . . . . ?
C105 C106 C107 C108 0.0 . . . . ?
C105 C106 C107 C112 180.0 . . . . ?
C106 C107 C108 N109 180.0 . . . . ?
C112 C107 C108 N109 0.0 . . . . ?
C106 C107 C108 C103 0.0 . . . . ?
C112 C107 C108 C103 180.0 . . . . ?
C104 C103 C108 N109 180.0 . . . . ?
C961 C103 C108 N109 -3.6(8) . . . . ?
C104 C103 C108 C107 0.0 . . . . ?
C961 C103 C108 C107 176.4(8) . . . . ?
C107 C108 N109 C110 0.0 . . . . ?
C103 C108 N109 C110 180.0 . . . . ?
C108 N109 C110 C111 0.0 . . . . ?
C108 N109 C110 C81 174.0(8) . . . . ?
O49 C81 C110 C111 -9.4(17) . . . . ?
N2 C81 C110 C111 175.5(9) . . . . ?
O49 C81 C110 N109 176.8(10) . . . . ?
N2 C81 C110 N109 1.8(15) . . . . ?
N109 C110 C111 C112 0.0 . . . . ?
C81 C110 C111 C112 -173.5(9) . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C110 C111 C112 O19 -176.6(7) . . . . ?
C106 C107 C112 C111 180.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C106 C107 C112 O19 -3.3(7) . . . . ?
C108 C107 C112 O19 176.7(7) . . . . ?
C99 O19 C112 C111 -0.6(12) . . . . ?
C99 O19 C112 C107 -177.2(8) . . . . ?
C118 N113 C114 N2 -179.3(13) . . . . ?
C118 N113 C114 C115 7(2) . . . . ?
C81 N2 C114 N113 175.0(15) . . . . ?
C81 N2 C114 C115 -11(2) . . . . ?
N113 C114 C115 C116 -7(2) . . . . ?
N2 C114 C115 C116 180.0(14) . . . . ?
C225 O17 C116 C115 6(3) . . . . ?
C225 O17 C116 C117 179.2(14) . . . . ?
C114 C115 C116 O17 178.8(14) . . . . ?
C114 C115 C116 C117 6(2) . . . . ?
O17 C116 C117 C120 5(2) . . . . ?
C115 C116 C117 C120 178.3(15) . . . . ?
O17 C116 C117 C118 179.6(13) . . . . ?
C115 C116 C117 C118 -7(2) . . . . ?
C114 N113 C118 C119 178.7(13) . . . . ?
C114 N113 C118 C117 -8(2) . . . . ?
C116 C117 C118 N113 9(3) . . . . ?
C120 C117 C118 N113 -176.6(16) . . . . ?
C116 C117 C118 C119 -178.5(13) . . . . ?
C120 C117 C118 C119 -4(2) . . . . ?
N113 C118 C119 C122 178.2(14) . . . . ?
C117 C118 C119 C122 4(2) . . . . ?
N113 C118 C119 C220 -4(2) . . . . ?
C117 C118 C119 C220 -177.3(12) . . . . ?
C116 C117 C120 C121 175.0(15) . . . . ?
C118 C117 C120 C121 1(2) . . . . ?
C117 C120 C121 C810 -179.4(15) . . . . ?
C117 C120 C121 C122 2(2) . . . . ?
C118 C119 C122 N123 171.0(13) . . . . ?
C220 C119 C122 N123 -7(2) . . . . ?
C118 C119 C122 C121 -2(2) . . . . ?
C220 C119 C122 C121 179.9(12) . . . . ?
C120 C121 C122 N123 -174.5(15) . . . . ?
C810 C121 C122 N123 7(2) . . . . ?
C120 C121 C122 C119 -2(2) . . . . ?
C810 C121 C122 C119 179.8(14) . . . . ?
C119 C122 N123 C124 -176.0(14) . . . . ?
C121 C122 N123 C124 -4(2) . . . . ?
C122 N123 C124 C125 -6(3) . . . . ?
C122 N123 C124 C219 -179.9(12) . . . . ?
N123 C124 C125 C810 11(3) . . . . ?
C219 C124 C125 C810 -175.8(15) . . . . ?
C131 N126 C127 N613 -179.0(10) . . . . ?
C131 N126 C127 C128 0(2) . . . . ?
N126 C127 C128 C129 1(2) . . . . ?
N613 C127 C128 C129 180.0(12) . . . . ?
C217 O7 C129 C128 11.4(18) . . . . ?
C217 O7 C129 C130 -167.8(12) . . . . ?
C127 C128 C129 O7 -178.3(11) . . . . ?
C127 C128 C129 C130 0.8(19) . . . . ?
O7 C129 C130 C133 0(2) . . . . ?
C128 C129 C130 C133 -179.0(13) . . . . ?
O7 C129 C130 C131 175.5(11) . . . . ?
C128 C129 C130 C131 -4(2) . . . . ?
C127 N126 C131 C132 179.8(12) . . . . ?
C127 N126 C131 C130 -3.0(18) . . . . ?
C133 C130 C131 N126 180.0(13) . . . . ?
C129 C130 C131 N126 4.8(19) . . . . ?
C133 C130 C131 C132 -3(2) . . . . ?
C129 C130 C131 C132 -177.9(13) . . . . ?
N126 C131 C132 C135 -179.5(12) . . . . ?
C130 C131 C132 C135 3(2) . . . . ?
N126 C131 C132 C210 -2.1(19) . . . . ?
C130 C131 C132 C210 -179.4(11) . . . . ?
C129 C130 C133 C134 177.0(13) . . . . ?
C131 C130 C133 C134 2(2) . . . . ?
C130 C133 C134 C135 -1(2) . . . . ?
C130 C133 C134 C139 176.2(13) . . . . ?
C131 C132 C135 N136 178.8(13) . . . . ?
C210 C132 C135 N136 2(2) . . . . ?
C131 C132 C135 C134 -3(2) . . . . ?
C210 C132 C135 C134 179.8(12) . . . . ?
C133 C134 C135 N136 -179.9(14) . . . . ?
C139 C134 C135 N136 2(2) . . . . ?
C133 C134 C135 C132 2(2) . . . . ?
C139 C134 C135 C132 -175.9(13) . . . . ?
C132 C135 N136 C137 177.6(13) . . . . ?
C134 C135 N136 C137 -1(2) . . . . ?
C42 O14 C136 C172 166.3(16) . . . . ?
C135 N136 C137 C138 -2(2) . . . . ?
C135 N136 C137 C208 179.3(15) . . . . ?
N136 C137 C138 C139 2(2) . . . . ?
C208 C137 C138 C139 -179.1(15) . . . . ?
C137 C138 C139 O10 175.7(13) . . . . ?
C137 C138 C139 C134 0(2) . . . . ?
C800 O10 C139 C138 3(2) . . . . ?
C800 O10 C139 C134 179.3(11) . . . . ?
C133 C134 C139 C138 -179.7(14) . . . . ?
C135 C134 C139 C138 -2(2) . . . . ?
C133 C134 C139 O10 4.2(19) . . . . ?
C135 C134 C139 O10 -178.1(12) . . . . ?
O26 C39 C141 C192 -60(2) . . . . ?
O26 C39 C141 C169 179.9(18) . . . . ?
O55 C11 C142 C15 -17(4) . . . . ?
O55 C11 C142 C143 -169.9(17) . . . . ?
C14 O13 C145 C25 -174.9(13) . . . . ?
C147 C25 C145 O13 66.6(17) . . . . ?
C29 C25 C145 O13 -170.9(13) . . . . ?
N71 C72 C146 O503 177.5(16) . . . . ?
C73 C72 C146 O503 2(3) . . . . ?
N71 C72 C146 O502 -13(2) . . . . ?
C73 C72 C146 O502 171.4(17) . . . . ?
N15 C16 C149 O33 -172.7(10) . . . . ?
C17 C16 C149 O33 3.1(17) . . . . ?
N15 C16 C149 N602 12.1(14) . . . . ?
C17 C16 C149 N602 -172.1(8) . . . . ?
C98 O58 C150 C183 165.5(15) . . . . ?
O44 C95 C151 C201 12(5) . . . . ?
O44 C95 C151 C187 180(2) . . . . ?
C70 O34 C155 C163 178.4(13) . . . . ?
C82 N20 C156 O48 1(4) . . . . ?
C82 N20 C156 C86 -175.7(19) . . . . ?
N85 C86 C156 O48 168(2) . . . . ?
C87 C86 C156 O48 -3(3) . . . . ?
N85 C86 C156 N20 -14(3) . . . . ?
C87 C86 C156 N20 174.3(18) . . . . ?
O34 C155 C163 C157 -59(2) . . . . ?
O34 C155 C163 C188 -175.4(15) . . . . ?
C84 O38 C166 C144 175.4(15) . . . . ?
C140 C144 C166 O38 -61(3) . . . . ?
C182 C144 C166 O38 -178.5(17) . . . . ?
O14 C136 C172 C162 67(2) . . . . ?
O14 C136 C172 C202 179(2) . . . . ?
C58 N12 C176 O37 -6(3) . . . . ?
C58 N12 C176 C54 -179.5(15) . . . . ?
N53 C54 C176 O37 -178.7(16) . . . . ?
C55 C54 C176 O37 5(3) . . . . ?
N53 C54 C176 N12 -5(2) . . . . ?
C55 C54 C176 N12 178.4(15) . . . . ?
C199 C173 C178 C184 171(2) . . . . ?
N67 C68 C180 O501 -167(4) . . . . ?
C69 C68 C180 O501 17(5) . . . . ?
N67 C68 C180 O500 -2(3) . . . . ?
C69 C68 C180 O500 -178.7(12) . . . . ?
C60 O20 C181 C152 165.6(17) . . . . ?
C234 C152 C181 O20 60(3) . . . . ?
C190 C152 C181 O20 -175.7(18) . . . . ?
O58 C150 C183 C213 -53(2) . . . . ?
O58 C150 C183 C193 178.5(18) . . . . ?
C178 C173 C199 C191 -177(2) . . . . ?
C189 C191 C199 C173 -163(2) . . . . ?
N39 C40 C206 O12 -179.5(14) . . . . ?
C41 C40 C206 O12 -3(2) . . . . ?
N39 C40 C206 N966 5.1(18) . . . . ?
C41 C40 C206 N966 -177.9(13) . . . . ?
C207 O18 C208 O54 9(3) . . . . ?
C207 O18 C208 C137 -175.5(15) . . . . ?
N136 C137 C208 O54 159.9(17) . . . . ?
C138 C137 C208 O54 -19(3) . . . . ?
N136 C137 C208 O18 -15(2) . . . . ?
C138 C137 C208 O18 165.5(15) . . . . ?
C129 O7 C217 C113 166.7(13) . . . . ?
C197 C113 C217 O7 69(2) . . . . ?
C218 C113 C217 O7 176.7(15) . . . . ?
N123 C124 C219 O24 174.8(14) . . . . ?
C125 C124 C219 O24 0(2) . . . . ?
N123 C124 C219 N613 -9(2) . . . . ?
C125 C124 C219 N613 176.9(14) . . . . ?
C161 C174 C221 O47 -172.4(16) . . . . ?
C224 C174 C221 O47 -61.9(19) . . . . ?
C810 O47 C221 C174 -175.2(15) . . . . ?
C116 O17 C225 C960 155.7(15) . . . . ?
O19 C99 C226 C228 58(2) . . . . ?
O19 C99 C226 C159 172.8(13) . . . . ?
C88 O30 C231 C171 170.5(17) . . . . ?
C195 C171 C231 O30 -54(3) . . . . ?
C186 C171 C231 O30 173.2(16) . . . . ?
C96 N1A C232 O15 4(2) . . . . ?
C96 N1A C232 C100 -175.8(13) . . . . ?
N99 C100 C232 O15 -178.8(14) . . . . ?
C101 C100 C232 O15 -2(2) . . . . ?
N99 C100 C232 N1A 1.5(17) . . . . ?
C101 C100 C232 N1A 177.9(11) . . . . ?
O501 C180 O500 C200 -20(4) . . . . ?
C68 C180 O500 C200 173.1(18) . . . . ?
O503 C146 O502 C235 -11(3) . . . . ?
C72 C146 O502 C235 -179.6(13) . . . . ?
O33 C149 N602 C12 3(3) . . . . ?
C16 C149 N602 C12 177.2(11) . . . . ?
N11 C12 N602 C149 -179.9(13) . . . . ?
C13 C12 N602 C149 2(2) . . . . ?
O16 C67 N604 C26 -5(2) . . . . ?
C30 C67 N604 C26 179.7(14) . . . . ?
N25 C26 N604 C67 -165.6(15) . . . . ?
C27 C26 N604 C67 11(2) . . . . ?
O24 C219 N613 C127 5(3) . . . . ?
C124 C219 N613 C127 -171.3(13) . . . . ?
N126 C127 N613 C219 172.4(14) . . . . ?
C128 C127 N613 C219 -7(2) . . . . ?
C139 O10 C800 C211 -177.9(12) . . . . ?
C158 C211 C800 O10 -52(2) . . . . ?
C214 C211 C800 O10 -175.3(12) . . . . ?
C124 C125 C810 O47 174.1(15) . . . . ?
C124 C125 C810 C121 -6(3) . . . . ?
C221 O47 C810 C125 1(2) . . . . ?
C221 O47 C810 C121 -178.8(14) . . . . ?
C120 C121 C810 C125 179.7(18) . . . . ?
C122 C121 C810 C125 -2(3) . . . . ?
C120 C121 C810 O47 -1(2) . . . . ?
C122 C121 C810 O47 178.0(13) . . . . ?
C102 O11 C819 C230 174.2(12) . . . . ?
C167 C230 C819 O11 -174.4(13) . . . . ?
C229 C230 C819 O11 61.9(16) . . . . ?
C177 C168 C900 O23 -64(2) . . . . ?
C170 C168 C900 O23 175.3(15) . . . . ?
C56 O23 C900 C168 -178.1(15) . . . . ?
C46 O9 C901 C160 -176.7(14) . . . . ?
C198 C160 C901 O9 -26(3) . . . . ?
C165 C160 C901 O9 174.0(15) . . . . ?
C32 O8 C909 C85 -171.7(13) . . . . ?
C109 C85 C909 O8 -61.5(18) . . . . ?
C123 C85 C909 O8 169.8(13) . . . . ?
O17 C225 C960 C203 79.1(15) . . . . ?
O17 C225 C960 C175 170.7(16) . . . . ?
O12 C206 N966 C44 9(3) . . . . ?
C40 C206 N966 C44 -176.7(12) . . . . ?
N43 C44 N966 C206 176.9(14) . . . . ?
C45 C44 N966 C206 0(2) . . . . ?
 
_refine_diff_density_max    0.586
_refine_diff_density_min   -0.489
_refine_diff_density_rms    0.112

_shelxl_version_number 2013-4




