 
data_20_U_5x2
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C264 H269 F12 N40 O38' 
_chemical_formula_weight          4838.21

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0192   0.0096
 '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'   0.0330   0.0189
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0517   0.0336
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0755   0.0553
 '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                    21.796(4)
_cell_length_b                    24.866(5)
_cell_length_c                    29.183(6)
_cell_angle_alpha                 92.05(3)
_cell_angle_beta                  105.37(3)
_cell_angle_gamma                 107.96(3)
_cell_volume                      14387(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     130(2)
_cell_measurement_reflns_used     196074
_cell_measurement_theta_min       6.514
_cell_measurement_theta_max       54.239
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.117          
_exptl_crystal_F_000              5090
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.15
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.05
_exptl_absorpt_coefficient_mu     0.646
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.5696
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       130(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Rigaku MM007 rotaing anode'
_diffrn_measurement_device        'quarter Χ-circle diffractometer'
_diffrn_measurement_device_type   'Rigaku R-Axis Rapid'
_diffrn_measurement_method        'omega oscillation scans'
_diffrn_detector_area_resol_mean  10
_diffrn_reflns_number             161772
_diffrn_reflns_av_unetI/netI      0.0419
_diffrn_reflns_av_R_equivalents   0.0393
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          6.514
_diffrn_reflns_theta_max          54.239
_diffrn_reflns_theta_full         54.239
_diffrn_measured_fraction_theta_max   0.956
_diffrn_measured_fraction_theta_full  0.956
_diffrn_reflns_Laue_measured_fraction_max    0.956
_diffrn_reflns_Laue_measured_fraction_full   0.956
_diffrn_reflns_point_group_measured_fraction_max   0.956
_diffrn_reflns_point_group_measured_fraction_full  0.956
_reflns_number_total              33564
_reflns_number_gt                 20401
_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        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction         'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_solution     'SHELXT, (Sheldrick, 2015)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'ShelXle, B. Dittrich (2011)'
_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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.00000
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          33564
_refine_ls_number_parameters      3171
_refine_ls_number_restraints      54
_refine_ls_R_factor_all           0.1697
_refine_ls_R_factor_gt            0.1363
_refine_ls_wR_factor_ref          0.4563
_refine_ls_wR_factor_gt           0.4359
_refine_ls_goodness_of_fit_ref    1.726
_refine_ls_restrained_S_all       1.734
_refine_ls_shift/su_max           0.091
_refine_ls_shift/su_mean          0.034
 
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
C1_1 C 0.6841(5) 0.6416(3) 1.1294(4) 0.164(6) Uani 1 1 d G . . . .
H1_1 H 0.6748 0.6563 1.1555 0.197 Uiso 1 1 calc R U . . .
C2_1 C 0.6498(4) 0.6465(3) 1.0831(5) 0.157(5) Uani 1 1 d G . . . .
H2_1 H 0.6175 0.6646 1.0783 0.188 Uiso 1 1 calc R U . . .
C3_1 C 0.6637(3) 0.6244(3) 1.0441(3) 0.125(3) Uani 1 1 d G . . . .
H3_1 H 0.6407 0.6277 1.0131 0.150 Uiso 1 1 calc R U . . .
C4_1 C 0.7120(4) 0.5973(3) 1.0514(3) 0.098(3) Uani 1 1 d G . . . .
C5_1 C 0.7463(3) 0.5924(3) 1.0976(3) 0.122(3) Uani 1 1 d G . . . .
H5_1 H 0.7786 0.5744 1.1025 0.146 Uiso 1 1 calc R U . . .
C6_1 C 0.7324(5) 0.6145(4) 1.1367(2) 0.153(4) Uani 1 1 d G . . . .
H6_1 H 0.7554 0.6112 1.1676 0.183 Uiso 1 1 calc R U . . .
C7_1 C 0.7271(4) 0.5736(3) 1.0073(3) 0.086(2) Uani 1 1 d . . . . .
H7_1 H 0.7085 0.5923 0.9807 0.103 Uiso 1 1 calc R U . . .
C8_1 C 0.6872(4) 0.5105(2) 0.9934(2) 0.096(3) Uani 1 1 d G . . . .
C9_1 C 0.6179(4) 0.4930(4) 0.9722(2) 0.109(3) Uani 1 1 d G . . . .
H9_1 H 0.5963 0.5200 0.9656 0.131 Uiso 1 1 calc R U . . .
C10_1 C 0.5810(3) 0.4353(4) 0.9608(2) 0.122(3) Uani 1 1 d G . . . .
H10_1 H 0.5347 0.4236 0.9466 0.147 Uiso 1 1 calc R U . . .
C11_1 C 0.6134(5) 0.3950(3) 0.9707(3) 0.135(4) Uani 1 1 d G . . . .
H11_1 H 0.5887 0.3563 0.9632 0.162 Uiso 1 1 calc R U . . .
C12_1 C 0.6826(5) 0.4125(3) 0.9920(3) 0.167(5) Uani 1 1 d G . . . .
H12_1 H 0.7043 0.3855 0.9986 0.201 Uiso 1 1 calc R U . . .
C13_1 C 0.7195(3) 0.4702(4) 1.0033(3) 0.121(3) Uani 1 1 d G . . . .
H13_1 H 0.7659 0.4819 1.0175 0.145 Uiso 1 1 calc R U . . .
C14_1 C 0.7985(4) 0.5894(4) 1.0115(3) 0.090(2) Uani 1 1 d . . . . .
H14A_1 H 0.8037 0.5736 0.9825 0.107 Uiso 1 1 calc R U . . .
H14B_1 H 0.8196 0.5724 1.0379 0.107 Uiso 1 1 calc R U . . .
C15_1 C 0.8349(5) 0.6524(4) 1.0197(3) 0.100(3) Uani 1 1 d . . . . .
H15A_1 H 0.8124 0.6694 0.9939 0.120 Uiso 1 1 calc R U . . .
H15B_1 H 0.8307 0.6678 1.0493 0.120 Uiso 1 1 calc R U . . .
C16_1 C 0.9074(5) 0.6706(4) 1.0226(3) 0.116(3) Uani 1 1 d . . . . .
H16A_1 H 0.9257 0.7119 1.0269 0.139 Uiso 1 1 calc R U . . .
H16B_1 H 0.9317 0.6570 1.0500 0.139 Uiso 1 1 calc R U . . .
O17_1 O 0.9167(3) 0.6480(2) 0.9786(2) 0.1013(17) Uani 1 1 d . . . . .
C18_1 C 0.9056(4) 0.6762(4) 0.9409(3) 0.085(2) Uani 1 1 d . . . . .
O19_1 O 0.8948(3) 0.7219(3) 0.9430(2) 0.0984(17) Uani 1 1 d . . . . .
N20_1 N 0.9064(3) 0.6479(3) 0.9017(2) 0.0883(19) Uani 1 1 d . . . . .
H20_1 H 0.9048 0.6130 0.9018 0.106 Uiso 1 1 calc R U . . .
C21_1 C 0.9100(4) 0.6743(3) 0.8587(3) 0.085(2) Uani 1 1 d . . . . .
H21A_1 H 0.8806 0.6973 0.8534 0.102 Uiso 1 1 calc R U . . .
H21B_1 H 0.8937 0.6448 0.8316 0.102 Uiso 1 1 calc R U . . .
C22_1 C 0.9800(4) 0.7111(3) 0.8615(3) 0.087(2) Uani 1 1 d . . . . .
H22A_1 H 1.0090 0.6878 0.8670 0.105 Uiso 1 1 calc R U . . .
H22B_1 H 0.9961 0.7401 0.8890 0.105 Uiso 1 1 calc R U . . .
C23_1 C 0.9872(4) 0.7406(4) 0.8171(3) 0.094(2) Uani 1 1 d . . . . .
H23A_1 H 0.9548 0.7608 0.8098 0.113 Uiso 1 1 calc R U . . .
H23B_1 H 1.0318 0.7688 0.8251 0.113 Uiso 1 1 calc R U . . .
C24_1 C 0.9772(4) 0.7024(4) 0.7727(3) 0.096(3) Uani 1 1 d . . . . .
H24A_1 H 1.0152 0.6886 0.7777 0.115 Uiso 1 1 calc R U . . .
H24B_1 H 0.9372 0.6696 0.7687 0.115 Uiso 1 1 calc R U . . .
C25_1 C 0.9699(5) 0.7286(4) 0.7273(3) 0.096(3) Uani 1 1 d . . . . .
H25A_1 H 1.0091 0.7624 0.7319 0.116 Uiso 1 1 calc R U . . .
H25B_1 H 0.9308 0.7411 0.7218 0.116 Uiso 1 1 calc R U . . .
C26_1 C 0.9626(4) 0.6922(4) 0.6826(3) 0.100(3) Uani 1 1 d . . . . .
H26A_1 H 1.0052 0.6861 0.6854 0.120 Uiso 1 1 calc R U . . .
H26B_1 H 0.9294 0.6553 0.6813 0.120 Uiso 1 1 calc R U . . .
C27_1 C 0.9424(4) 0.7148(4) 0.6361(3) 0.098(3) Uani 1 1 d . . . . .
H27A_1 H 0.9711 0.7540 0.6388 0.118 Uiso 1 1 calc R U . . .
H27B_1 H 0.9500 0.6929 0.6112 0.118 Uiso 1 1 calc R U . . .
C28_1 C 0.8713(4) 0.7124(4) 0.6216(3) 0.108(3) Uani 1 1 d . . . . .
H28A_1 H 0.8426 0.6733 0.6195 0.130 Uiso 1 1 calc R U . . .
H28B_1 H 0.8639 0.7349 0.6462 0.130 Uiso 1 1 calc R U . . .
N29_1 N 0.8515(3) 0.7332(3) 0.5762(3) 0.0909(19) Uani 1 1 d . . . . .
H29_1 H 0.8521 0.7680 0.5765 0.109 Uiso 1 1 calc R U . . .
C30_1 C 0.8329(5) 0.7022(5) 0.5349(4) 0.092(2) Uani 1 1 d . . . . .
O31_1 O 0.8194(3) 0.6495(3) 0.5284(2) 0.1031(17) Uani 1 1 d . . . . .
O32_1 O 0.8268(3) 0.7333(2) 0.4990(2) 0.0956(16) Uani 1 1 d . . . . .
C33_1 C 0.7923(5) 0.7029(4) 0.4511(4) 0.110(3) Uani 1 1 d . . . . .
H33A_1 H 0.7462 0.6805 0.4488 0.132 Uiso 1 1 calc R U . . .
H33B_1 H 0.8151 0.6775 0.4433 0.132 Uiso 1 1 calc R U . . .
C34_1 C 0.7935(5) 0.7479(4) 0.4169(3) 0.109(3) Uani 1 1 d . . . . .
H34A_1 H 0.8401 0.7692 0.4195 0.131 Uiso 1 1 calc R U . . .
H34B_1 H 0.7722 0.7289 0.3844 0.131 Uiso 1 1 calc R U . . .
C35_1 C 0.7587(5) 0.7889(4) 0.4263(3) 0.113(3) Uani 1 1 d . . . . .
H35A_1 H 0.7767 0.8048 0.4598 0.136 Uiso 1 1 calc R U . . .
H35B_1 H 0.7111 0.7681 0.4203 0.136 Uiso 1 1 calc R U . . .
C36_1 C 0.7663(6) 0.8368(4) 0.3961(3) 0.111(3) Uani 1 1 d . . . . .
H36_1 H 0.8148 0.8575 0.4046 0.134 Uiso 1 1 calc R U . . .
C37_1 C 0.7347(5) 0.8801(4) 0.4060(3) 0.120(3) Uani 1 1 d G . . . .
C38_1 C 0.6720(4) 0.8636(3) 0.4144(3) 0.133(4) Uani 1 1 d G . . . .
H38_1 H 0.6488 0.8252 0.4139 0.159 Uiso 1 1 calc R U . . .
C39_1 C 0.6441(4) 0.9046(5) 0.4237(3) 0.166(5) Uani 1 1 d G . . . .
H39_1 H 0.6022 0.8936 0.4294 0.199 Uiso 1 1 calc R U . . .
C40_1 C 0.6788(6) 0.9620(5) 0.4246(3) 0.150(4) Uani 1 1 d G . . . .
H40_1 H 0.6601 0.9894 0.4308 0.180 Uiso 1 1 calc R U . . .
C41_1 C 0.7414(6) 0.9785(3) 0.4161(3) 0.147(4) Uani 1 1 d G . . . .
H41_1 H 0.7646 1.0169 0.4167 0.176 Uiso 1 1 calc R U . . .
C42_1 C 0.7693(4) 0.9375(4) 0.4068(3) 0.130(4) Uani 1 1 d G . . . .
H42_1 H 0.8112 0.9485 0.4012 0.156 Uiso 1 1 calc R U . . .
C43_1 C 0.7443(5) 0.8164(3) 0.3414(2) 0.131(4) Uani 1 1 d G . . . .
C44_1 C 0.6824(4) 0.7751(4) 0.3189(3) 0.131(4) Uani 1 1 d G . . . .
H44_1 H 0.6522 0.7604 0.3363 0.158 Uiso 1 1 calc R U . . .
C45_1 C 0.6657(5) 0.7558(4) 0.2705(3) 0.195(7) Uani 1 1 d G . . . .
H45_1 H 0.6243 0.7281 0.2554 0.234 Uiso 1 1 calc R U . . .
C46_1 C 0.7108(7) 0.7778(5) 0.2445(2) 0.256(11) Uani 1 1 d G . . . .
H46_1 H 0.6996 0.7648 0.2121 0.307 Uiso 1 1 calc R U . . .
C47_1 C 0.7726(6) 0.8191(5) 0.2670(4) 0.244(10) Uani 1 1 d G . . . .
H47_1 H 0.8028 0.8338 0.2497 0.293 Uiso 1 1 calc R U . . .
C48_1 C 0.7894(4) 0.8384(4) 0.3155(4) 0.209(8) Uani 1 1 d G . . . .
H48_1 H 0.8307 0.8661 0.3305 0.251 Uiso 1 1 calc R U . . .
C1_2 C 1.0354(7) 0.5793(6) 1.0333(6) 0.182(6) Uani 1 1 d . . . . .
H1A_2 H 0.9991 0.5919 1.0166 0.273 Uiso 1 1 calc R U . . .
H1B_2 H 1.0504 0.5948 1.0665 0.273 Uiso 1 1 calc R U . . .
H1C_2 H 1.0200 0.5384 1.0306 0.273 Uiso 1 1 calc R U . . .
C2_2 C 1.0645(7) 0.5903(5) 0.9583(4) 0.164(5) Uani 1 1 d . . . . .
H2A_2 H 1.0953 0.5836 0.9425 0.245 Uiso 1 1 calc R U . . .
H2B_2 H 1.0531 0.6230 0.9478 0.245 Uiso 1 1 calc R U . . .
H2C_2 H 1.0243 0.5575 0.9506 0.245 Uiso 1 1 calc R U . . .
C3_2 C 1.1423(7) 0.5657(6) 1.0299(5) 0.166(5) Uani 1 1 d . . . . .
H3A_2 H 1.1158 0.5262 1.0265 0.249 Uiso 1 1 calc R U . . .
H3B_2 H 1.1656 0.5791 1.0632 0.249 Uiso 1 1 calc R U . . .
H3C_2 H 1.1746 0.5700 1.0122 0.249 Uiso 1 1 calc R U . . .
C4_2 C 1.0962(6) 0.6004(5) 1.0105(4) 0.126(4) Uani 1 1 d . . . . .
C5_2 C 1.1266(7) 0.6625(6) 1.0297(4) 0.118(3) Uani 1 1 d . . . . .
O6_2 O 1.1872(4) 0.6844(4) 1.0518(3) 0.136(2) Uani 1 1 d . . . . .
N7_2 N 1.0827(4) 0.6945(4) 1.0161(3) 0.114(2) Uani 1 1 d . . . . .
N8_2 N 0.9924(5) 0.8326(4) 0.9917(3) 0.111(2) Uani 1 1 d . . . . .
H8_2 H 0.9572 0.8033 0.9796 0.133 Uiso 1 1 calc R U . . .
C9_2 C 0.9840(8) 0.8854(5) 0.9920(4) 0.114(3) Uani 1 1 d . . . . .
O10_2 O 1.0297(4) 0.9305(3) 1.0077(3) 0.138(3) Uani 1 1 d . . . . .
C11_2 C 0.7440(6) 0.7819(4) 0.9153(3) 0.095(3) Uani 1 1 d . . . . .
O12_2 O 0.6872(4) 0.7830(3) 0.9019(3) 0.122(2) Uani 1 1 d . . . . .
N13_2 N 0.7596(4) 0.7348(3) 0.9118(2) 0.0896(19) Uani 1 1 d . . . . .
H13_2 H 0.8017 0.7386 0.9215 0.108 Uiso 1 1 calc R U . . .
N14_2 N 0.7411(3) 0.5495(3) 0.8713(2) 0.0725(16) Uani 1 1 d . . . . .
H14_2 H 0.7836 0.5655 0.8753 0.087 Uiso 1 1 calc R U . . .
C15_2 C 0.7177(4) 0.4918(3) 0.8619(3) 0.071(2) Uani 1 1 d . . . . .
O16_2 O 0.6601(3) 0.4632(2) 0.85774(18) 0.0851(14) Uani 1 1 d . . . . .
N17_2 N 1.0525(4) 0.5240(3) 0.8506(2) 0.0858(19) Uani 1 1 d . . . . .
H17_2 H 1.0542 0.5577 0.8439 0.103 Uiso 1 1 calc R U . . .
C18_2 C 1.1105(5) 0.5163(4) 0.8633(3) 0.091(3) Uani 1 1 d . . . . .
O19_2 O 1.1179(3) 0.4689(3) 0.8730(2) 0.1114(19) Uani 1 1 d . . . . .
N20_2 N 1.2379(4) 0.8128(3) 0.8447(2) 0.0913(19) Uani 1 1 d . . . . .
H20_2 H 1.1960 0.8088 0.8324 0.110 Uiso 1 1 calc R U . . .
C21_2 C 1.2813(6) 0.8679(5) 0.8547(4) 0.110(3) Uani 1 1 d . . . . .
O22_2 O 1.3414(4) 0.8805(3) 0.8715(3) 0.125(2) Uani 1 1 d . . . . .
N23_2 N 0.9810(4) 0.9400(3) 0.7607(2) 0.0911(19) Uani 1 1 d . . . . .
H23_2 H 0.9629 0.9036 0.7542 0.109 Uiso 1 1 calc R U . . .
C24_2 C 0.9378(6) 0.9699(5) 0.7511(3) 0.092(3) Uani 1 1 d . . . . .
O25_2 O 0.9528(3) 1.0215(3) 0.7599(2) 0.1128(19) Uani 1 1 d . . . . .
N26_2 N 0.6914(4) 0.6942(4) 0.6555(3) 0.104(2) Uani 1 1 d . . . . .
H26_2 H 0.7266 0.6844 0.6583 0.125 Uiso 1 1 calc R U . . .
C27_2 C 0.6324(6) 0.6512(5) 0.6422(3) 0.096(3) Uani 1 1 d . . . . .
O28_2 O 0.5780(4) 0.6582(3) 0.6398(2) 0.121(2) Uani 1 1 d . . . . .
N29_2 N 0.8329(4) 0.4829(3) 0.6126(2) 0.099(2) Uani 1 1 d . . . . .
H29_2 H 0.8615 0.5165 0.6156 0.119 Uiso 1 1 calc R U . . .
C30_2 C 0.8564(6) 0.4396(6) 0.6082(3) 0.104(3) Uani 1 1 d . . . . .
O31_2 O 0.8248(4) 0.3887(3) 0.6036(2) 0.119(2) Uani 1 1 d . . . . .
N32_2 N 1.1489(4) 0.6746(3) 0.6174(2) 0.098(2) Uani 1 1 d . . . . .
H32_2 H 1.1284 0.6950 0.6273 0.117 Uiso 1 1 calc R U . . .
C33_2 C 1.2053(7) 0.7016(5) 0.6045(4) 0.113(3) Uani 1 1 d . . . . .
O34_2 O 1.2442(3) 0.6813(3) 0.5942(2) 0.119(2) Uani 1 1 d . . . . .
O35_2 O 1.2127(3) 0.7596(3) 0.6062(2) 0.1164(19) Uani 1 1 d . . . . .
C36_2 C 1.2686(6) 0.8009(5) 0.5957(4) 0.129(4) Uani 1 1 d . . . . .
C37_2 C 1.2510(5) 0.8549(4) 0.5983(4) 0.124(3) Uani 1 1 d . . . . .
H37A_2 H 1.2749 0.8818 0.5810 0.186 Uiso 1 1 calc R U . . .
H37B_2 H 1.2637 0.8710 0.6312 0.186 Uiso 1 1 calc R U . . .
H37C_2 H 1.2034 0.8463 0.5845 0.186 Uiso 1 1 calc R U . . .
C38_2 C 1.2698(6) 0.7839(5) 0.5435(4) 0.134(4) Uani 1 1 d . . . . .
H38A_2 H 1.2362 0.7943 0.5206 0.202 Uiso 1 1 calc R U . . .
H38B_2 H 1.2605 0.7435 0.5382 0.202 Uiso 1 1 calc R U . . .
H38C_2 H 1.3134 0.8035 0.5400 0.202 Uiso 1 1 calc R U . . .
C39_2 C 1.3361(5) 0.8011(5) 0.6297(4) 0.127(3) Uani 1 1 d . . . . .
H39A_2 H 1.3416 0.7647 0.6246 0.190 Uiso 1 1 calc R U . . .
H39B_2 H 1.3364 0.8083 0.6623 0.190 Uiso 1 1 calc R U . . .
H39C_2 H 1.3725 0.8303 0.6234 0.190 Uiso 1 1 calc R U . . .
C1_3 C 0.3469(7) 0.8207(8) 1.0580(5) 0.201(7) Uani 1 1 d . . . . .
H1A_3 H 0.3752 0.8598 1.0673 0.301 Uiso 1 1 calc R U . . .
H1B_3 H 0.3680 0.7968 1.0768 0.301 Uiso 1 1 calc R U . . .
H1C_3 H 0.3041 0.8160 1.0634 0.301 Uiso 1 1 calc R U . . .
C2_3 C 0.3965(5) 0.8376(5) 0.9862(4) 0.141(4) Uani 1 1 d . . . . .
H2A_3 H 0.3874 0.8283 0.9524 0.212 Uiso 1 1 calc R U . . .
H2B_3 H 0.4356 0.8286 1.0030 0.212 Uiso 1 1 calc R U . . .
H2C_3 H 0.4043 0.8775 0.9935 0.212 Uiso 1 1 calc R U . . .
C3_3 C 0.3158(6) 0.7415(6) 0.9899(4) 0.154(4) Uani 1 1 d . . . . .
H3A_3 H 0.2946 0.7315 0.9560 0.230 Uiso 1 1 calc R U . . .
H3B_3 H 0.2846 0.7229 1.0068 0.230 Uiso 1 1 calc R U . . .
H3C_3 H 0.3548 0.7297 0.9989 0.230 Uiso 1 1 calc R U . . .
C4_3 C 0.3359(5) 0.8031(6) 1.0020(4) 0.122(3) Uani 1 1 d . . . . .
O5_3 O 0.2740(3) 0.8174(4) 0.9760(2) 0.132(2) Uani 1 1 d . . . . .
C6_3 C 0.2729(8) 0.8721(7) 0.9767(6) 0.152(5) Uani 1 1 d . . . . .
O7_3 O 0.3153(4) 0.9134(4) 1.0028(3) 0.161(3) Uani 1 1 d . . . . .
N8_3 N 0.2152(5) 0.8696(4) 0.9482(3) 0.125(3) Uani 1 1 d . . . . .
H8_3 H 0.1908 0.8371 0.9317 0.149 Uiso 1 1 calc R U . . .
C9_3 C -0.0787(6) 0.9518(5) 0.8592(3) 0.094(3) Uani 1 1 d . . . . .
O10_3 O -0.1071(4) 0.9866(3) 0.8500(2) 0.126(2) Uani 1 1 d . . . . .
N11_3 N -0.1098(5) 0.8948(4) 0.8485(3) 0.107(2) Uani 1 1 d . . . . .
H11_3 H -0.0839 0.8746 0.8564 0.129 Uiso 1 1 calc R U . . .
C12_3 C -0.3576(6) 0.6212(4) 0.7531(3) 0.093(3) Uani 1 1 d . . . . .
O13_3 O -0.4167(4) 0.5893(3) 0.7390(2) 0.1140(19) Uani 1 1 d . . . . .
N14_3 N -0.3031(4) 0.6043(3) 0.7578(2) 0.096(2) Uani 1 1 d . . . . .
H14_3 H -0.2646 0.6307 0.7688 0.115 Uiso 1 1 calc R U . . .
C15_3 C -0.1045(7) 0.4351(5) 0.7209(3) 0.105(3) Uani 1 1 d . . . . .
O16_3 O -0.0940(4) 0.3882(3) 0.7130(2) 0.118(2) Uani 1 1 d . . . . .
N17_3 N -0.0556(5) 0.4861(4) 0.7284(2) 0.096(2) Uani 1 1 d . . . . .
H17_3 H -0.0696 0.5145 0.7310 0.116 Uiso 1 1 calc R U . . .
C18_3 C 0.2487(6) 0.7108(5) 0.7365(3) 0.103(3) Uani 1 1 d . . . . .
O19_3 O 0.3044(4) 0.7291(3) 0.7370(2) 0.129(2) Uani 1 1 d . . . . .
N20_3 N 0.2069(4) 0.7427(4) 0.7317(2) 0.108(2) Uani 1 1 d . . . . .
H20_3 H 0.1659 0.7244 0.7307 0.130 Uiso 1 1 calc R U . . .
C21_3 C 0.0916(5) 0.9797(5) 0.6682(3) 0.107(3) Uani 1 1 d . . . . .
O22_3 O 0.1008(3) 1.0283(3) 0.6591(2) 0.124(2) Uani 1 1 d . . . . .
N23_3 N 0.0309(4) 0.9397(3) 0.6593(3) 0.104(2) Uani 1 1 d . . . . .
H23_3 H 0.0310 0.9062 0.6653 0.125 Uiso 1 1 calc R U . . .
C24_3 C -0.3227(5) 0.7986(4) 0.5427(3) 0.088(2) Uani 1 1 d . . . . .
O25_3 O -0.3806(3) 0.8012(2) 0.5265(2) 0.1041(18) Uani 1 1 d . . . . .
N26_3 N -0.3075(4) 0.7504(3) 0.5433(2) 0.092(2) Uani 1 1 d . . . . .
H26_3 H -0.2652 0.7546 0.5525 0.111 Uiso 1 1 calc R U . . .
N27_3 N -0.3175(4) 0.5688(3) 0.5074(2) 0.0904(19) Uani 1 1 d . . . . .
H27_3 H -0.2753 0.5863 0.5114 0.108 Uiso 1 1 calc R U . . .
C28_3 C -0.3396(6) 0.5104(4) 0.4960(3) 0.089(2) Uani 1 1 d . . . . .
O29_3 O -0.3985(4) 0.4803(3) 0.4865(3) 0.121(2) Uani 1 1 d . . . . .
C30_3 C -0.1087(7) 0.5314(5) 0.4976(3) 0.103(3) Uani 1 1 d . . . . .
O31_3 O -0.0656(3) 0.5113(3) 0.4947(2) 0.119(2) Uani 1 1 d . . . . .
N32_3 N -0.0975(4) 0.5889(4) 0.5011(2) 0.108(2) Uani 1 1 d . . . . .
H32_3 H -0.1301 0.5998 0.5043 0.129 Uiso 1 1 calc R U . . .
N33_3 N -0.0040(4) 0.7814(4) 0.5019(3) 0.110(2) Uani 1 1 d . . . . .
H33_3 H -0.0430 0.7797 0.5045 0.132 Uiso 1 1 calc R U . . .
C34_3 C 0.0361(6) 0.8329(5) 0.4989(4) 0.128(4) Uani 1 1 d . . . . .
O35_3 O 0.0914(5) 0.8405(4) 0.4918(4) 0.185(4) Uani 1 1 d . . . . .
C36_3 C 0.0119(6) 0.8845(5) 0.4997(4) 0.126(4) Uani 1 1 d . . . . .
C37_3 C -0.0546(6) 0.8724(5) 0.5150(4) 0.145(4) Uani 1 1 d . . . . .
H37A_3 H -0.0898 0.8414 0.4934 0.217 Uiso 1 1 calc R U . . .
H37B_3 H -0.0679 0.9058 0.5137 0.217 Uiso 1 1 calc R U . . .
H37C_3 H -0.0469 0.8625 0.5470 0.217 Uiso 1 1 calc R U . . .
C38_3 C -0.0046(8) 0.9002(6) 0.4506(5) 0.193(6) Uani 1 1 d . . . . .
H38A_3 H 0.0343 0.9283 0.4463 0.290 Uiso 1 1 calc R U . . .
H38B_3 H -0.0408 0.9156 0.4460 0.290 Uiso 1 1 calc R U . . .
H38C_3 H -0.0180 0.8670 0.4278 0.290 Uiso 1 1 calc R U . . .
C39_3 C 0.0643(8) 0.9363(8) 0.5339(9) 0.301(14) Uani 1 1 d . . . . .
H39A_3 H 0.1068 0.9440 0.5272 0.451 Uiso 1 1 calc R U . . .
H39B_3 H 0.0693 0.9283 0.5664 0.451 Uiso 1 1 calc R U . . .
H39C_3 H 0.0495 0.9688 0.5296 0.451 Uiso 1 1 calc R U . . .
N1_5 N 1.0465(4) 0.7685(4) 1.0065(3) 0.106(2) Uani 1 1 d . . . . .
C2_5 C 1.1009(6) 0.7507(6) 1.0224(4) 0.108(3) Uani 1 1 d . . . . .
C3_5 C 1.1661(7) 0.7899(6) 1.0455(4) 0.149(4) Uani 1 1 d . . . . .
H3_5 H 1.2038 0.7790 1.0582 0.179 Uiso 1 1 calc R U . . .
C4_5 C 1.1678(7) 0.8486(7) 1.0471(5) 0.156(5) Uani 1 1 d . . . . .
H4_5 H 1.2094 0.8767 1.0606 0.187 Uiso 1 1 calc R U . . .
C5_5 C 1.1141(7) 0.8658(5) 1.0307(4) 0.119(3) Uani 1 1 d . . . . .
H5_5 H 1.1181 0.9042 1.0337 0.143 Uiso 1 1 calc R U . . .
C6_5 C 1.0515(7) 0.8234(5) 1.0089(4) 0.110(3) Uani 1 1 d . . . . .
N1_6 N 0.8637(5) 0.8362(4) 0.9526(3) 0.101(2) Uani 1 1 d . . . . .
C2_6 C 0.9119(7) 0.8857(4) 0.9700(4) 0.104(3) Uani 1 1 d . . . . .
C3_6 C 0.9012(7) 0.9376(5) 0.9706(4) 0.117(3) Uani 1 1 d . . . . .
H3_6 H 0.9373 0.9710 0.9830 0.140 Uiso 1 1 calc R U . . .
C4_6 C 0.8378(7) 0.9398(4) 0.9530(4) 0.109(3) Uani 1 1 d . . . . .
H4_6 H 0.8296 0.9744 0.9533 0.130 Uiso 1 1 calc R U . . .
C5_6 C 0.7846(6) 0.8877(5) 0.9341(4) 0.118(3) Uani 1 1 d . . . . .
H5_6 H 0.7402 0.8870 0.9228 0.141 Uiso 1 1 calc R U . . .
C6_6 C 0.8006(7) 0.8375(5) 0.9329(4) 0.104(3) Uani 1 1 d . . . . .
N1_7 N 0.7439(3) 0.6400(3) 0.8910(2) 0.0782(17) Uani 1 1 d . . . . .
C2_7 C 0.7057(4) 0.5852(4) 0.8751(3) 0.073(2) Uani 1 1 d . . . . .
C3_7 C 0.6359(5) 0.5688(4) 0.8622(3) 0.094(3) Uani 1 1 d . . . . .
H3_7 H 0.6098 0.5307 0.8519 0.113 Uiso 1 1 calc R U . . .
C4_7 C 0.6069(5) 0.6084(4) 0.8648(3) 0.099(3) Uani 1 1 d . . . . .
H4_7 H 0.5602 0.5981 0.8552 0.119 Uiso 1 1 calc R U . . .
C5_7 C 0.6466(6) 0.6657(5) 0.8819(3) 0.107(3) Uani 1 1 d . . . . .
H5_7 H 0.6270 0.6935 0.8850 0.129 Uiso 1 1 calc R U . . .
C6_7 C 0.7145(5) 0.6787(4) 0.8938(3) 0.076(2) Uani 1 1 d . . . . .
N1_8 N 0.8282(3) 0.4996(3) 0.8565(2) 0.0742(16) Uani 1 1 d . . . . .
C2_8 C 0.7675(4) 0.4656(3) 0.8532(3) 0.072(2) Uani 1 1 d . . . . .
C3_8 C 0.7462(4) 0.4058(4) 0.8427(3) 0.089(2) Uani 1 1 d . . . . .
H3_8 H 0.7022 0.3837 0.8405 0.107 Uiso 1 1 calc R U . . .
C4_8 C 0.7920(5) 0.3807(3) 0.8357(3) 0.082(2) Uani 1 1 d . . . . .
C5_8 C 0.8574(4) 0.4139(3) 0.8395(3) 0.074(2) Uani 1 1 d . . . . .
C6_8 C 0.8730(4) 0.4745(4) 0.8480(3) 0.078(2) Uani 1 1 d . . . . .
C7_8 C 0.9395(5) 0.5077(4) 0.8508(3) 0.079(2) Uani 1 1 d . . . . .
C8_8 C 0.9888(4) 0.4876(4) 0.8459(3) 0.077(2) Uani 1 1 d . . . . .
C9_8 C 0.9724(5) 0.4285(4) 0.8378(3) 0.099(3) Uani 1 1 d . . . . .
H9_8 H 1.0054 0.4131 0.8353 0.119 Uiso 1 1 calc R U . . .
C10_8 C 0.9059(5) 0.3914(4) 0.8331(3) 0.084(2) Uani 1 1 d . . . . .
H10_8 H 0.8950 0.3522 0.8259 0.101 Uiso 1 1 calc R U . . .
F11_8 F 0.9549(2) 0.56571(18) 0.85754(15) 0.0857(12) Uani 1 1 d . . . . .
N1_9 N 1.1578(3) 0.6140(3) 0.8572(2) 0.0856(18) Uani 1 1 d . . . . .
C2_9 C 1.1723(4) 0.5652(4) 0.8645(3) 0.085(2) Uani 1 1 d . . . . .
C3_9 C 1.2318(5) 0.5600(4) 0.8730(3) 0.097(3) Uani 1 1 d . . . . .
H3_9 H 1.2373 0.5251 0.8792 0.117 Uiso 1 1 calc R U . . .
C4_9 C 1.2878(5) 0.6070(4) 0.8727(3) 0.087(2) Uani 1 1 d . . . . .
C5_9 C 1.2778(4) 0.6582(4) 0.8654(3) 0.086(2) Uani 1 1 d . . . . .
C6_9 C 1.2103(5) 0.6614(4) 0.8582(3) 0.091(2) Uani 1 1 d . . . . .
C7_9 C 1.2020(5) 0.7132(4) 0.8518(3) 0.090(2) Uani 1 1 d . . . . .
C8_9 C 1.2525(5) 0.7629(4) 0.8519(3) 0.096(3) Uani 1 1 d . . . . .
C9_9 C 1.3180(4) 0.7605(5) 0.8573(3) 0.095(3) Uani 1 1 d . . . . .
H9_9 H 1.3529 0.7931 0.8566 0.114 Uiso 1 1 calc R U . . .
C10_9 C 1.3294(5) 0.7104(4) 0.8637(3) 0.099(3) Uani 1 1 d . . . . .
H10_9 H 1.3728 0.7096 0.8671 0.119 Uiso 1 1 calc R U . . .
F11_9 F 1.1398(2) 0.71681(19) 0.84720(16) 0.0985(13) Uani 1 1 d . . . . .
N1_10 N 1.1815(4) 0.8949(3) 0.8224(3) 0.096(2) Uani 1 1 d . . . . .
C2_10 C 1.2480(5) 0.9120(4) 0.8419(3) 0.100(3) Uani 1 1 d . . . . .
C3_10 C 1.2924(5) 0.9692(4) 0.8498(4) 0.112(3) Uani 1 1 d . . . . .
H3_10 H 1.3388 0.9784 0.8622 0.134 Uiso 1 1 calc R U . . .
C4_10 C 1.2622(6) 1.0104(5) 0.8381(3) 0.118(3) Uani 1 1 d . . . . .
C5_10 C 1.1921(5) 0.9952(4) 0.8164(3) 0.100(3) Uani 1 1 d . . . . .
C6_10 C 1.1527(5) 0.9348(4) 0.8095(3) 0.094(3) Uani 1 1 d . . . . .
C7_10 C 1.0834(5) 0.9188(4) 0.7910(3) 0.089(2) Uani 1 1 d . . . . .
C8_10 C 1.0514(6) 0.9601(4) 0.7799(3) 0.099(3) Uani 1 1 d . . . . .
C9_10 C 1.0918(6) 1.0183(4) 0.7866(3) 0.100(3) Uani 1 1 d . . . . .
H9_10 H 1.0709 1.0456 0.7788 0.120 Uiso 1 1 calc R U . . .
C10_10 C 1.1580(6) 1.0349(4) 0.8037(4) 0.114(3) Uani 1 1 d . . . . .
H10_10 H 1.1827 1.0735 0.8074 0.137 Uiso 1 1 calc R U . . .
F11_10 F 1.0467(2) 0.86644(19) 0.78540(17) 0.1001(14) Uani 1 1 d . . . . .
N1_11 N 0.8509(4) 0.8794(3) 0.7211(2) 0.0824(18) Uani 1 1 d . . . . .
C2_11 C 0.8665(6) 0.9348(4) 0.7281(3) 0.093(3) Uani 1 1 d . . . . .
C3_11 C 0.8177(6) 0.9628(4) 0.7160(3) 0.099(3) Uani 1 1 d . . . . .
H3_11 H 0.8303 1.0021 0.7227 0.119 Uiso 1 1 calc R U . . .
C4_11 C 0.7507(7) 0.9302(6) 0.6936(4) 0.110(3) Uani 1 1 d . . . . .
C5_11 C 0.7351(5) 0.8708(5) 0.6845(3) 0.094(3) Uani 1 1 d . . . . .
C6_11 C 0.7853(5) 0.8474(4) 0.6989(3) 0.083(2) Uani 1 1 d . . . . .
C7_11 C 0.7682(5) 0.7876(4) 0.6883(3) 0.081(2) Uani 1 1 d . . . . .
C8_11 C 0.7040(5) 0.7540(4) 0.6655(3) 0.085(2) Uani 1 1 d . . . . .
C9_11 C 0.6529(5) 0.7773(5) 0.6513(3) 0.103(3) Uani 1 1 d . . . . .
H9_11 H 0.6090 0.7540 0.6357 0.124 Uiso 1 1 calc R U . . .
C10_11 C 0.6675(5) 0.8351(5) 0.6606(3) 0.105(3) Uani 1 1 d . . . . .
H10_11 H 0.6334 0.8510 0.6513 0.126 Uiso 1 1 calc R U . . .
F11_11 F 0.8163(2) 0.76332(19) 0.70403(17) 0.0992(13) Uani 1 1 d . . . . .
N1_12 N 0.6948(4) 0.5901(4) 0.6337(2) 0.096(2) Uani 1 1 d . . . . .
C2_12 C 0.6350(5) 0.5938(5) 0.6338(3) 0.093(3) Uani 1 1 d . . . . .
C3_12 C 0.5768(5) 0.5480(5) 0.6256(3) 0.108(3) Uani 1 1 d . . . . .
H3_12 H 0.5363 0.5536 0.6249 0.130 Uiso 1 1 calc R U . . .
C4_12 C 0.5792(5) 0.4938(5) 0.6183(3) 0.098(3) Uani 1 1 d . . . . .
C5_12 C 0.6415(5) 0.4865(5) 0.6147(3) 0.105(3) Uani 1 1 d . . . . .
C6_12 C 0.6973(5) 0.5375(4) 0.6244(3) 0.082(2) Uani 1 1 d . . . . .
C7_12 C 0.7593(5) 0.5324(5) 0.6223(3) 0.098(3) Uani 1 1 d . . . . .
C8_12 C 0.7665(5) 0.4804(4) 0.6131(3) 0.089(2) Uani 1 1 d . . . . .
C9_12 C 0.7106(6) 0.4315(4) 0.6045(3) 0.105(3) Uani 1 1 d . . . . .
H9_12 H 0.7147 0.3961 0.5982 0.126 Uiso 1 1 calc R U . . .
C10_12 C 0.6491(6) 0.4353(4) 0.6053(3) 0.100(3) Uani 1 1 d . . . . .
H10_12 H 0.6120 0.4022 0.5993 0.120 Uiso 1 1 calc R U . . .
F11_12 F 0.8137(2) 0.5790(2) 0.63146(17) 0.1025(14) Uani 1 1 d . . . . .
N1_13 N 0.9564(4) 0.5152(3) 0.6106(2) 0.094(2) Uani 1 1 d . . . . .
C2_13 C 0.9302(6) 0.4602(5) 0.6103(3) 0.096(3) Uani 1 1 d . . . . .
C3_13 C 0.9624(7) 0.4192(5) 0.6131(3) 0.116(3) Uani 1 1 d . . . . .
H3_13 H 0.9393 0.3807 0.6120 0.139 Uiso 1 1 calc R U . . .
C4_13 C 1.0327(6) 0.4399(5) 0.6176(3) 0.105(3) Uani 1 1 d . . . . .
C5_13 C 1.0655(6) 0.5000(4) 0.6182(3) 0.083(2) Uani 1 1 d . . . . .
C6_13 C 1.0248(5) 0.5343(4) 0.6140(3) 0.086(2) Uani 1 1 d . . . . .
C7_13 C 1.0585(6) 0.5923(4) 0.6130(3) 0.092(3) Uani 1 1 d . . . . .
C8_13 C 1.1232(5) 0.6161(4) 0.6154(3) 0.088(2) Uani 1 1 d . . . . .
C9_13 C 1.1613(5) 0.5784(5) 0.6200(3) 0.104(3) Uani 1 1 d . . . . .
H9_13 H 1.2069 0.5925 0.6220 0.124 Uiso 1 1 calc R U . . .
C10_13 C 1.1324(6) 0.5224(4) 0.6214(3) 0.102(3) Uani 1 1 d . . . . .
H10_13 H 1.1584 0.4986 0.6247 0.122 Uiso 1 1 calc R U . . .
F11_13 F 1.0188(2) 0.62762(19) 0.61065(16) 0.0991(13) Uani 1 1 d . . . . .
N1_14 N -0.0434(4) 0.6851(4) 0.5003(2) 0.098(2) Uani 1 1 d . . . . .
C2_14 C -0.0380(6) 0.6323(5) 0.5002(3) 0.098(3) Uani 1 1 d . . . . .
C3_14 C 0.0210(6) 0.6232(6) 0.5001(3) 0.125(4) Uani 1 1 d . . . . .
H3_14 H 0.0253 0.5872 0.5004 0.150 Uiso 1 1 calc R U . . .
C4_14 C 0.0760(6) 0.6738(7) 0.4997(4) 0.131(4) Uani 1 1 d . . . . .
H4_14 H 0.1165 0.6696 0.4985 0.157 Uiso 1 1 calc R U . . .
C5_14 C 0.0715(6) 0.7246(6) 0.5009(4) 0.116(3) Uani 1 1 d . . . . .
H5_14 H 0.1080 0.7564 0.5014 0.140 Uiso 1 1 calc R U . . .
C6_14 C 0.0088(5) 0.7295(6) 0.5015(3) 0.106(3) Uani 1 1 d . . . . .
N1_15 N -0.2252(5) 0.5207(3) 0.4972(2) 0.098(2) Uani 1 1 d . . . . .
C2_15 C -0.1799(6) 0.4943(5) 0.4934(3) 0.105(3) Uani 1 1 d . . . . .
C3_15 C -0.1909(6) 0.4380(5) 0.4902(3) 0.102(3) Uani 1 1 d . . . . .
H3_15 H -0.1565 0.4234 0.4898 0.123 Uiso 1 1 calc R U . . .
C4_15 C -0.2551(8) 0.4019(5) 0.4874(3) 0.121(4) Uani 1 1 d . . . . .
H4_15 H -0.2645 0.3626 0.4853 0.145 Uiso 1 1 calc R U . . .
C5_15 C -0.3055(7) 0.4254(5) 0.4879(3) 0.125(4) Uani 1 1 d . . . . .
H5_15 H -0.3494 0.4022 0.4843 0.150 Uiso 1 1 calc R U . . .
C6_15 C -0.2882(6) 0.4849(4) 0.4939(3) 0.090(2) Uani 1 1 d . . . . .
N1_16 N -0.3187(3) 0.6583(3) 0.5245(2) 0.0828(18) Uani 1 1 d . . . . .
C2_16 C -0.3566(5) 0.6026(4) 0.5129(3) 0.079(2) Uani 1 1 d . . . . .
C3_16 C -0.4235(5) 0.5823(4) 0.5062(3) 0.087(2) Uani 1 1 d . . . . .
H3_16 H -0.4473 0.5436 0.4975 0.104 Uiso 1 1 calc R U . . .
C4_16 C -0.4553(5) 0.6198(4) 0.5122(3) 0.105(3) Uani 1 1 d . . . . .
H4_16 H -0.5013 0.6071 0.5087 0.126 Uiso 1 1 calc R U . . .
C5_16 C -0.4181(5) 0.6777(4) 0.5238(4) 0.107(3) Uani 1 1 d . . . . .
H5_16 H -0.4394 0.7044 0.5264 0.129 Uiso 1 1 calc R U . . .
C6_16 C -0.3513(4) 0.6943(4) 0.5311(3) 0.082(2) Uani 1 1 d . . . . .
N1_17 N -0.2041(4) 0.8489(3) 0.5823(2) 0.0831(18) Uani 1 1 d . . . . .
C2_17 C -0.2638(5) 0.8532(4) 0.5650(3) 0.085(2) Uani 1 1 d . . . . .
C3_17 C -0.2797(5) 0.9039(4) 0.5621(3) 0.090(2) Uani 1 1 d . . . . .
H3_17 H -0.3236 0.9031 0.5479 0.108 Uiso 1 1 calc R U . . .
C4_17 C -0.2298(6) 0.9536(4) 0.5804(3) 0.089(2) Uani 1 1 d . . . . .
C5_17 C -0.1622(5) 0.9537(4) 0.6019(3) 0.088(2) Uani 1 1 d . . . . .
C6_17 C -0.1531(5) 0.8972(4) 0.6012(3) 0.084(2) Uani 1 1 d . . . . .
C7_17 C -0.0867(5) 0.8990(4) 0.6238(3) 0.082(2) Uani 1 1 d . . . . .
C8_17 C -0.0334(5) 0.9457(4) 0.6412(3) 0.088(2) Uani 1 1 d . . . . .
C9_17 C -0.0434(6) 0.9987(4) 0.6382(4) 0.105(3) Uani 1 1 d . . . . .
H9_17 H -0.0065 1.0319 0.6486 0.126 Uiso 1 1 calc R U . . .
C10_17 C -0.1064(6) 1.0025(4) 0.6203(3) 0.101(3) Uani 1 1 d . . . . .
H10_17 H -0.1120 1.0381 0.6203 0.121 Uiso 1 1 calc R U . . .
F11_17 F -0.0780(2) 0.8467(2) 0.62668(17) 0.0980(13) Uani 1 1 d . . . . .
N1_18 N 0.1343(4) 0.9036(4) 0.6901(3) 0.104(2) Uani 1 1 d . . . . .
C2_18 C 0.1499(5) 0.9576(5) 0.6866(3) 0.099(3) Uani 1 1 d . . . . .
C3_18 C 0.2154(5) 0.9996(5) 0.7013(3) 0.110(3) Uani 1 1 d . . . . .
H3_18 H 0.2224 1.0382 0.6993 0.132 Uiso 1 1 calc R U . . .
C4_18 C 0.2671(5) 0.9788(5) 0.7186(4) 0.113(3) Uani 1 1 d . . . . .
C5_18 C 0.2537(5) 0.9188(5) 0.7227(3) 0.102(3) Uani 1 1 d . . . . .
C6_18 C 0.1881(4) 0.8848(5) 0.7094(3) 0.098(3) Uani 1 1 d . . . . .
C7_18 C 0.1736(5) 0.8248(4) 0.7105(3) 0.093(3) Uani 1 1 d . . . . .
C8_18 C 0.2218(5) 0.8031(5) 0.7282(3) 0.105(3) Uani 1 1 d . . . . .
C9_18 C 0.2923(5) 0.8387(5) 0.7464(3) 0.111(3) Uani 1 1 d . . . . .
H9_18 H 0.3265 0.8239 0.7596 0.133 Uiso 1 1 calc R U . . .
C10_18 C 0.3047(5) 0.8952(6) 0.7426(4) 0.132(4) Uani 1 1 d . . . . .
H10_18 H 0.3490 0.9196 0.7538 0.159 Uiso 1 1 calc R U . . .
F11_18 F 0.1104(2) 0.7899(2) 0.69413(18) 0.1057(14) Uani 1 1 d . . . . .
N1_19 N 0.1469(4) 0.6334(4) 0.7325(2) 0.100(2) Uani 1 1 d . . . . .
C2_19 C 0.2110(7) 0.6488(5) 0.7393(3) 0.106(3) Uani 1 1 d . . . . .
C3_19 C 0.2518(5) 0.6136(7) 0.7456(3) 0.120(3) Uani 1 1 d . . . . .
H3_19 H 0.2972 0.6286 0.7474 0.144 Uiso 1 1 calc R U . . .
C4_19 C 0.2228(7) 0.5551(7) 0.7492(3) 0.121(4) Uani 1 1 d . . . . .
C5_19 C 0.1517(6) 0.5362(5) 0.7422(3) 0.098(3) Uani 1 1 d . . . . .
C6_19 C 0.1187(6) 0.5776(5) 0.7365(3) 0.099(3) Uani 1 1 d . . . . .
C7_19 C 0.0469(6) 0.5546(5) 0.7314(3) 0.089(3) Uani 1 1 d . . . . .
C8_19 C 0.0133(7) 0.5022(5) 0.7328(3) 0.107(3) Uani 1 1 d . . . . .
C9_19 C 0.0499(6) 0.4602(4) 0.7369(3) 0.107(3) Uani 1 1 d . . . . .
H9_19 H 0.0268 0.4214 0.7347 0.129 Uiso 1 1 calc R U . . .
C10_19 C 0.1164(7) 0.4791(6) 0.7437(4) 0.125(3) Uani 1 1 d . . . . .
H10_19 H 0.1401 0.4535 0.7497 0.150 Uiso 1 1 calc R U . . .
F11_19 F 0.0147(2) 0.5936(2) 0.72689(17) 0.1063(14) Uani 1 1 d . . . . .
N1_20 N -0.1733(4) 0.4871(3) 0.7323(2) 0.092(2) Uani 1 1 d . . . . .
C2_20 C -0.1715(6) 0.4366(5) 0.7211(3) 0.095(3) Uani 1 1 d . . . . .
C3_20 C -0.2233(6) 0.3855(4) 0.7116(3) 0.105(3) Uani 1 1 d . . . . .
H3_20 H -0.2175 0.3511 0.7041 0.126 Uiso 1 1 calc R U . . .
C4_20 C -0.2872(6) 0.3890(4) 0.7141(3) 0.100(3) Uani 1 1 d . . . . .
C5_20 C -0.2918(6) 0.4407(4) 0.7268(3) 0.102(3) Uani 1 1 d . . . . .
C6_20 C -0.2344(6) 0.4910(5) 0.7336(3) 0.096(3) Uani 1 1 d . . . . .
C7_20 C -0.2421(5) 0.5438(4) 0.7448(3) 0.086(2) Uani 1 1 d . . . . .
C8_20 C -0.3010(5) 0.5490(4) 0.7471(3) 0.087(2) Uani 1 1 d . . . . .
C9_20 C -0.3580(5) 0.4988(5) 0.7406(3) 0.101(3) Uani 1 1 d . . . . .
H9_20 H -0.3987 0.5019 0.7427 0.121 Uiso 1 1 calc R U . . .
C10_20 C -0.3532(5) 0.4475(4) 0.7314(3) 0.095(3) Uani 1 1 d . . . . .
H10_20 H -0.3906 0.4152 0.7280 0.114 Uiso 1 1 calc R U . . .
F11_20 F -0.1882(2) 0.5906(2) 0.75118(16) 0.1021(14) Uani 1 1 d . . . . .
N1_21 N -0.2780(4) 0.7149(3) 0.7841(2) 0.0892(19) Uani 1 1 d . . . . .
C2_21 C -0.3430(5) 0.6851(4) 0.7643(3) 0.090(2) Uani 1 1 d . . . . .
C3_21 C -0.3957(5) 0.7045(5) 0.7550(4) 0.111(3) Uani 1 1 d . . . . .
H3_21 H -0.4399 0.6802 0.7426 0.133 Uiso 1 1 calc R U . . .
C4_21 C -0.3804(5) 0.7630(5) 0.7648(4) 0.104(3) Uani 1 1 d . . . . .
C5_21 C -0.3134(5) 0.7969(5) 0.7859(3) 0.088(2) Uani 1 1 d . . . . .
C6_21 C -0.2656(5) 0.7713(4) 0.7946(3) 0.084(2) Uani 1 1 d . . . . .
C7_21 C -0.1972(4) 0.8070(4) 0.8147(3) 0.083(2) Uani 1 1 d . . . . .
C8_21 C -0.1794(5) 0.8632(4) 0.8257(3) 0.076(2) Uani 1 1 d . . . . .
C9_21 C -0.2281(5) 0.8900(4) 0.8171(3) 0.099(3) Uani 1 1 d . . . . .
H9_21 H -0.2161 0.9291 0.8254 0.119 Uiso 1 1 calc R U . . .
C10_21 C -0.2936(6) 0.8578(5) 0.7963(4) 0.106(3) Uani 1 1 d . . . . .
H10_21 H -0.3261 0.8755 0.7886 0.128 Uiso 1 1 calc R U . . .
F11_21 F -0.1485(2) 0.78267(19) 0.82563(17) 0.1006(13) Uani 1 1 d . . . . .
N1_22 N 0.0220(5) 0.9283(3) 0.8914(3) 0.101(2) Uani 1 1 d . . . . .
C2_22 C -0.0031(6) 0.9706(5) 0.8827(3) 0.105(3) Uani 1 1 d . . . . .
C3_22 C 0.0321(6) 1.0270(4) 0.8914(3) 0.102(3) Uani 1 1 d . . . . .
H3_22 H 0.0097 1.0533 0.8835 0.123 Uiso 1 1 calc R U . . .
C4_22 C 0.0988(6) 1.0453(5) 0.9111(4) 0.107(3) Uani 1 1 d . . . . .
C5_22 C 0.1297(6) 1.0016(5) 0.9218(3) 0.109(3) Uani 1 1 d . . . . .
C6_22 C 0.0887(6) 0.9446(4) 0.9101(3) 0.100(3) Uani 1 1 d . . . . .
C7_22 C 0.1199(6) 0.9032(5) 0.9217(4) 0.110(3) Uani 1 1 d . . . . .
C8_22 C 0.1875(6) 0.9146(5) 0.9409(3) 0.106(3) Uani 1 1 d . . . . .
C9_22 C 0.2305(5) 0.9727(5) 0.9510(4) 0.114(3) Uani 1 1 d . . . . .
H9_22 H 0.2769 0.9817 0.9635 0.137 Uiso 1 1 calc R U . . .
C10_22 C 0.2017(7) 1.0164(5) 0.9417(4) 0.128(3) Uani 1 1 d . . . . .
H10_22 H 0.2290 1.0544 0.9485 0.154 Uiso 1 1 calc R U . . .
F11_22 F 0.0812(3) 0.8475(2) 0.90885(19) 0.1155(16) Uani 1 1 d . . . . .
O1_23 O 1.3520(3) 0.6058(3) 0.8802(2) 0.1051(18) Uani 1 1 d . . . . .
C2_23 C 1.3648(5) 0.5549(5) 0.8932(4) 0.125(3) Uani 1 1 d . . . . .
H2A_23 H 1.3365 0.5229 0.8689 0.150 Uiso 1 1 calc R U . . .
H2B_23 H 1.3561 0.5465 0.9235 0.150 Uiso 1 1 calc R U . . .
C3_23 C 1.4401(5) 0.5667(5) 0.8973(4) 0.118(3) Uani 1 1 d . . . . .
H3_23 H 1.4470 0.5751 0.8661 0.141 Uiso 1 1 calc R U . . .
C4_23 C 1.4576(5) 0.5123(5) 0.9094(4) 0.131(4) Uani 1 1 d . . . . .
H4A_23 H 1.4343 0.4829 0.8828 0.196 Uiso 1 1 calc R U . . .
H4B_23 H 1.4441 0.4999 0.9371 0.196 Uiso 1 1 calc R U . . .
H4C_23 H 1.5054 0.5204 0.9160 0.196 Uiso 1 1 calc R U . . .
C5_23 C 1.4857(5) 0.6152(5) 0.9337(4) 0.125(3) Uani 1 1 d . . . . .
H5A_23 H 1.5310 0.6145 0.9405 0.187 Uiso 1 1 calc R U . . .
H5B_23 H 1.4722 0.6123 0.9625 0.187 Uiso 1 1 calc R U . . .
H5C_23 H 1.4837 0.6503 0.9218 0.187 Uiso 1 1 calc R U . . .
O1_24 O 1.2974(4) 1.0662(3) 0.8445(3) 0.155(3) Uani 1 1 d . U . . .
C2_24 C 1.3686(6) 1.0854(5) 0.8665(5) 0.183(6) Uani 1 1 d . U . . .
H2A_24 H 1.3780 1.0718 0.8975 0.219 Uiso 1 1 calc R U . . .
H2B_24 H 1.3897 1.0692 0.8468 0.219 Uiso 1 1 calc R U . . .
C3_24 C 1.3977(8) 1.1461(7) 0.8728(8) 0.270(10) Uani 1 1 d D U . . .
H3_24 H 1.3966 1.1468 0.8391 0.324 Uiso 1 1 calc R U . . .
C4_24 C 1.3657(10) 1.1849(8) 0.8710(12) 0.402(18) Uani 1 1 d D U . . .
H4A_24 H 1.3725 1.2070 0.8454 0.604 Uiso 1 1 calc R U . . .
H4B_24 H 1.3836 1.2097 0.9008 0.604 Uiso 1 1 calc R U . . .
H4C_24 H 1.3184 1.1657 0.8656 0.604 Uiso 1 1 calc R U . . .
C5_24 C 1.4730(8) 1.1636(7) 0.8892(12) 0.418(19) Uani 1 1 d . U . . .
H5A_24 H 1.4865 1.1375 0.9097 0.626 Uiso 1 1 calc R U . . .
H5B_24 H 1.4912 1.2013 0.9065 0.626 Uiso 1 1 calc R U . . .
H5C_24 H 1.4896 1.1634 0.8618 0.626 Uiso 1 1 calc R U . . .
O1_25 O 0.7004(4) 0.9518(3) 0.6808(3) 0.128(2) Uani 1 1 d . . . . .
C2_25 C 0.7149(7) 1.0119(5) 0.6972(5) 0.162(5) Uani 1 1 d . . . . .
H2A_25 H 0.7431 1.0365 0.6804 0.195 Uiso 1 1 calc R U . . .
H2B_25 H 0.7370 1.0208 0.7314 0.195 Uiso 1 1 calc R U . . .
C3_25 C 0.6434(8) 1.0178(7) 0.6843(7) 0.197(7) Uani 1 1 d D . . . .
H3_25 H 0.6192 1.0044 0.6504 0.237 Uiso 1 1 calc R U . . .
C4_25 C 0.6034(11) 0.9841(10) 0.7169(8) 0.280(12) Uani 1 1 d D . . . .
H4A_25 H 0.6156 0.9506 0.7232 0.420 Uiso 1 1 calc R U . . .
H4B_25 H 0.5560 0.9733 0.7011 0.420 Uiso 1 1 calc R U . . .
H4C_25 H 0.6140 1.0077 0.7466 0.420 Uiso 1 1 calc R U . . .
C5_25 C 0.6578(9) 1.0823(8) 0.6955(6) 0.227(8) Uani 1 1 d . . . . .
H5A_25 H 0.7056 1.1015 0.7057 0.340 Uiso 1 1 calc R U . . .
H5B_25 H 0.6389 1.0890 0.7205 0.340 Uiso 1 1 calc R U . . .
H5C_25 H 0.6378 1.0965 0.6672 0.340 Uiso 1 1 calc R U . . .
O1_26 O 0.5297(3) 0.4444(3) 0.6139(2) 0.119(2) Uani 1 1 d . . . . .
C2_26 C 0.4730(6) 0.4488(5) 0.6246(4) 0.166(6) Uani 1 1 d D . . . .
H2A_26 H 0.4581 0.4757 0.6051 0.200 Uiso 1 1 calc R U . . .
H2B_26 H 0.4873 0.4659 0.6578 0.200 Uiso 1 1 calc R U . . .
C3_26 C 0.4150(7) 0.3989(6) 0.6189(6) 0.186(6) Uiso 1 1 d D . . . .
H3_26 H 0.4036 0.3750 0.5884 0.223 Uiso 1 1 calc R U . . .
C4_26 C 0.3581(8) 0.3925(9) 0.6351(7) 0.331(16) Uani 1 1 d D . . . .
H4A_26 H 0.3460 0.4265 0.6321 0.496 Uiso 1 1 calc R U . . .
H4B_26 H 0.3684 0.3860 0.6681 0.496 Uiso 1 1 calc R U . . .
H4C_26 H 0.3212 0.3606 0.6161 0.496 Uiso 1 1 calc R U . . .
C5_26 C 0.4450(6) 0.3731(6) 0.6598(7) 0.254(10) Uani 1 1 d D . . . .
H5A_26 H 0.4720 0.3531 0.6505 0.381 Uiso 1 1 calc R U . . .
H5B_26 H 0.4098 0.3469 0.6698 0.381 Uiso 1 1 calc R U . . .
H5C_26 H 0.4728 0.4024 0.6859 0.381 Uiso 1 1 calc R U . . .
O1_27 O 1.0715(4) 0.4069(3) 0.6212(2) 0.118(2) Uani 1 1 d . . . . .
C2_27 C 1.0431(7) 0.3467(4) 0.6259(4) 0.133(4) Uani 1 1 d . . . . .
H2A_27 H 1.0070 0.3274 0.5972 0.160 Uiso 1 1 calc R U . . .
H2B_27 H 1.0247 0.3428 0.6529 0.160 Uiso 1 1 calc R U . . .
C3_27 C 1.0977(8) 0.3203(6) 0.6334(5) 0.141(4) Uani 1 1 d . . . . .
H3_27 H 1.1159 0.3247 0.6059 0.169 Uiso 1 1 calc R U . . .
C4_27 C 1.0651(9) 0.2561(7) 0.6354(6) 0.218(8) Uani 1 1 d . . . . .
H4A_27 H 1.0179 0.2444 0.6185 0.327 Uiso 1 1 calc R U . . .
H4B_27 H 1.0707 0.2494 0.6683 0.327 Uiso 1 1 calc R U . . .
H4C_27 H 1.0863 0.2347 0.6208 0.327 Uiso 1 1 calc R U . . .
C5_27 C 1.1518(10) 0.3453(7) 0.6763(6) 0.211(8) Uani 1 1 d . . . . .
H5A_27 H 1.1805 0.3223 0.6828 0.317 Uiso 1 1 calc R U . . .
H5B_27 H 1.1337 0.3476 0.7027 0.317 Uiso 1 1 calc R U . . .
H5C_27 H 1.1775 0.3829 0.6723 0.317 Uiso 1 1 calc R U . . .
O1_28 O 0.7775(3) 0.3235(2) 0.8256(2) 0.1012(17) Uani 1 1 d . . . . .
C2_28 C 0.7118(4) 0.2853(3) 0.8224(3) 0.096(3) Uani 1 1 d . . . . .
H2A_28 H 0.6785 0.2938 0.7970 0.115 Uiso 1 1 calc R U . . .
H2B_28 H 0.7015 0.2905 0.8523 0.115 Uiso 1 1 calc R U . . .
C3_28 C 0.7085(9) 0.2257(5) 0.8125(7) 0.208(7) Uani 1 1 d D . . . .
H3_28 H 0.7257 0.2234 0.8467 0.249 Uiso 1 1 calc R U . . .
C4_28 C 0.7590(9) 0.2084(6) 0.8024(13) 0.38(2) Uani 1 1 d D . . . .
H4A_28 H 0.7982 0.2412 0.8059 0.570 Uiso 1 1 calc R U . . .
H4B_28 H 0.7434 0.1896 0.7702 0.570 Uiso 1 1 calc R U . . .
H4C_28 H 0.7703 0.1826 0.8242 0.570 Uiso 1 1 calc R U . . .
C5_28 C 0.6395(6) 0.1854(4) 0.8105(5) 0.167(5) Uani 1 1 d . . . . .
H5A_28 H 0.6073 0.2051 0.8032 0.251 Uiso 1 1 calc R U . . .
H5B_28 H 0.6408 0.1716 0.8409 0.251 Uiso 1 1 calc R U . . .
H5C_28 H 0.6267 0.1538 0.7861 0.251 Uiso 1 1 calc R U . . .
O1_29 O -0.2331(3) 1.0059(2) 0.5830(2) 0.1038(17) Uani 1 1 d . . . . .
C2_29 C -0.2964(5) 1.0128(4) 0.5618(4) 0.129(4) Uani 1 1 d . . . . .
H2A_29 H -0.3282 0.9950 0.5790 0.155 Uiso 1 1 calc R U . . .
H2B_29 H -0.3143 0.9952 0.5288 0.155 Uiso 1 1 calc R U . . .
C3_29 C -0.2853(6) 1.0761(4) 0.5643(5) 0.149(4) Uani 1 1 d . . . . .
H3_29 H -0.2648 1.0934 0.5978 0.179 Uiso 1 1 calc R U . . .
C4_29 C -0.3571(10) 1.0831(7) 0.5455(7) 0.260(10) Uani 1 1 d . . . . .
H4A_29 H -0.3600 1.1007 0.5166 0.390 Uiso 1 1 calc R U . . .
H4B_29 H -0.3636 1.1066 0.5694 0.390 Uiso 1 1 calc R U . . .
H4C_29 H -0.3914 1.0463 0.5391 0.390 Uiso 1 1 calc R U . . .
C5_29 C -0.2373(7) 1.1027(5) 0.5354(6) 0.190(6) Uani 1 1 d . . . . .
H5A_29 H -0.2552 1.0837 0.5031 0.285 Uiso 1 1 calc R U . . .
H5B_29 H -0.1941 1.0987 0.5497 0.285 Uiso 1 1 calc R U . . .
H5C_29 H -0.2324 1.1424 0.5351 0.285 Uiso 1 1 calc R U . . .
O1_30 O 0.3322(3) 1.0134(3) 0.7347(2) 0.121(2) Uani 1 1 d . . . . .
C2_30 C 0.3526(5) 1.0696(5) 0.7255(4) 0.133(4) Uani 1 1 d . . . . .
H2A_30 H 0.3382 1.0926 0.7452 0.160 Uiso 1 1 calc R U . . .
H2B_30 H 0.3313 1.0716 0.6921 0.160 Uiso 1 1 calc R U . . .
C3_30 C 0.4268(6) 1.0929(5) 0.7355(5) 0.153(5) Uani 1 1 d . . . . .
H3_30 H 0.4454 1.0924 0.7699 0.184 Uiso 1 1 calc R U . . .
C4_30 C 0.4569(6) 1.0605(7) 0.7118(6) 0.183(6) Uani 1 1 d . . . . .
H4A_30 H 0.4538 1.0703 0.6800 0.274 Uiso 1 1 calc R U . . .
H4B_30 H 0.4335 1.0205 0.7102 0.274 Uiso 1 1 calc R U . . .
H4C_30 H 0.5034 1.0690 0.7295 0.274 Uiso 1 1 calc R U . . .
C5_30 C 0.4460(6) 1.1567(5) 0.7280(5) 0.175(5) Uani 1 1 d . . . . .
H5A_30 H 0.4941 1.1738 0.7380 0.262 Uiso 1 1 calc R U . . .
H5B_30 H 0.4268 1.1759 0.7465 0.262 Uiso 1 1 calc R U . . .
H5C_30 H 0.4288 1.1598 0.6946 0.262 Uiso 1 1 calc R U . . .
O1_31 O 0.2544(4) 0.5189(3) 0.7538(3) 0.141(3) Uani 1 1 d . . . . .
C2_31 C 0.3260(6) 0.5388(6) 0.7582(5) 0.169(5) Uani 1 1 d . . . . .
H2A_31 H 0.3508 0.5644 0.7877 0.203 Uiso 1 1 calc R U . . .
H2B_31 H 0.3343 0.5591 0.7315 0.203 Uiso 1 1 calc R U . . .
C3_31 C 0.3484(7) 0.4868(9) 0.7584(11) 0.330(18) Uani 1 1 d D . . . .
H3_31 H 0.3581 0.4881 0.7933 0.396 Uiso 1 1 calc R U . . .
C4_31 C 0.3044(11) 0.4280(8) 0.7504(8) 0.254(10) Uani 1 1 d D . . . .
H4A_31 H 0.2707 0.4245 0.7667 0.380 Uiso 1 1 calc R U . . .
H4B_31 H 0.3305 0.4040 0.7626 0.380 Uiso 1 1 calc R U . . .
H4C_31 H 0.2830 0.4166 0.7167 0.380 Uiso 1 1 calc R U . . .
C5_31 C 0.4242(9) 0.5053(7) 0.7615(10) 0.293(12) Uani 1 1 d . . . . .
H5A_31 H 0.4322 0.5281 0.7364 0.440 Uiso 1 1 calc R U . . .
H5B_31 H 0.4369 0.4721 0.7578 0.440 Uiso 1 1 calc R U . . .
H5C_31 H 0.4504 0.5271 0.7920 0.440 Uiso 1 1 calc R U . . .
O1_32 O -0.3442(4) 0.3440(3) 0.7044(3) 0.139(3) Uani 1 1 d . . . . .
C2_32 C -0.3431(6) 0.2900(4) 0.6839(4) 0.132(4) Uani 1 1 d . . . . .
H2A_32 H -0.3157 0.2740 0.7077 0.159 Uiso 1 1 calc R U . . .
H2B_32 H -0.3247 0.2954 0.6569 0.159 Uiso 1 1 calc R U . . .
C3_32 C -0.4203(9) 0.2484(5) 0.6668(7) 0.195(8) Uani 1 1 d . . . . .
H3_32 H -0.4388 0.2450 0.6941 0.233 Uiso 1 1 calc R U . . .
C4_32 C -0.4631(9) 0.2685(9) 0.6276(14) 0.39(3) Uani 1 1 d . . . . .
H4A_32 H -0.4383 0.2835 0.6056 0.589 Uiso 1 1 calc R U . . .
H4B_32 H -0.4759 0.2979 0.6408 0.589 Uiso 1 1 calc R U . . .
H4C_32 H -0.5027 0.2373 0.6111 0.589 Uiso 1 1 calc R U . . .
C5_32 C -0.4197(8) 0.1922(5) 0.6496(5) 0.188(6) Uani 1 1 d . . . . .
H5A_32 H -0.4620 0.1637 0.6478 0.282 Uiso 1 1 calc R U . . .
H5B_32 H -0.3838 0.1832 0.6713 0.282 Uiso 1 1 calc R U . . .
H5C_32 H -0.4130 0.1930 0.6184 0.282 Uiso 1 1 calc R U . . .
O1_33 O -0.4268(3) 0.7900(3) 0.7552(3) 0.139(2) Uani 1 1 d . . . . .
C2_33 C -0.4983(5) 0.7589(6) 0.7344(6) 0.184(5) Uani 1 1 d . U . . .
H2A_33 H -0.5111 0.7239 0.7484 0.221 Uiso 1 1 calc R U . . .
H2B_33 H -0.5086 0.7494 0.7000 0.221 Uiso 1 1 calc R U . . .
C3_33 C -0.5368(9) 0.7985(8) 0.7453(9) 0.260(8) Uani 1 1 d D U . . .
H3_33 H -0.5851 0.7797 0.7297 0.312 Uiso 1 1 calc R U . . .
C4_33 C -0.5263(11) 0.8112(9) 0.7981(8) 0.280(9) Uani 1 1 d D U . . .
H4A_33 H -0.5543 0.7794 0.8089 0.420 Uiso 1 1 calc R U . . .
H4B_33 H -0.5379 0.8445 0.8040 0.420 Uiso 1 1 calc R U . . .
H4C_33 H -0.4799 0.8179 0.8151 0.420 Uiso 1 1 calc R U . . .
C5_33 C -0.5129(10) 0.8523(10) 0.7226(8) 0.324(11) Uani 1 1 d D U . . .
H5A_33 H -0.5395 0.8761 0.7249 0.485 Uiso 1 1 calc R U . . .
H5B_33 H -0.5177 0.8421 0.6895 0.485 Uiso 1 1 calc R U . . .
H5C_33 H -0.4664 0.8726 0.7390 0.485 Uiso 1 1 calc R U . . .
O1_34 O 0.1409(4) 1.0992(3) 0.9195(2) 0.121(2) Uani 1 1 d . . . . .
C2_34 C 0.1156(6) 1.1430(5) 0.9049(4) 0.129(4) Uani 1 1 d . . . . .
H2A_34 H 0.0880 1.1478 0.9248 0.155 Uiso 1 1 calc R U . . .
H2B_34 H 0.0867 1.1316 0.8722 0.155 Uiso 1 1 calc R U . . .
C3_34 C 0.1674(6) 1.1983(6) 0.9071(4) 0.139(4) Uani 1 1 d . . . . .
H3_34 H 0.1465 1.2273 0.8969 0.166 Uiso 1 1 calc R U . . .
C4_34 C 0.2165(7) 1.2171(6) 0.9584(6) 0.183(5) Uani 1 1 d . . . . .
H4A_34 H 0.2339 1.1871 0.9686 0.275 Uiso 1 1 calc R U . . .
H4B_34 H 0.1930 1.2253 0.9799 0.275 Uiso 1 1 calc R U . . .
H4C_34 H 0.2531 1.2507 0.9584 0.275 Uiso 1 1 calc R U . . .
C5_34 C 0.2131(7) 1.1927(6) 0.8761(5) 0.176(5) Uani 1 1 d . . . . .
H5A_34 H 0.1861 1.1793 0.8435 0.263 Uiso 1 1 calc R U . . .
H5B_34 H 0.2354 1.1660 0.8879 0.263 Uiso 1 1 calc R U . . .
H5C_34 H 0.2461 1.2292 0.8776 0.263 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
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 H1_1 0.9300 . ?
C2_1 C3_1 1.3900 . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.3900 . ?
C4_1 C7_1 1.551(10) . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9300 . ?
C6_1 H6_1 0.9300 . ?
C7_1 C14_1 1.452(11) . ?
C7_1 C8_1 1.519(9) . ?
C7_1 H7_1 0.9800 . ?
C8_1 C9_1 1.3900 . ?
C8_1 C13_1 1.3900 . ?
C9_1 C10_1 1.3900 . ?
C9_1 H9_1 0.9300 . ?
C10_1 C11_1 1.3900 . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.3900 . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.3900 . ?
C12_1 H12_1 0.9300 . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.498(11) . ?
C14_1 H14A_1 0.9700 . ?
C14_1 H14B_1 0.9700 . ?
C15_1 C16_1 1.482(12) . ?
C15_1 H15A_1 0.9700 . ?
C15_1 H15B_1 0.9700 . ?
C16_1 O17_1 1.471(10) . ?
C16_1 H16A_1 0.9700 . ?
C16_1 H16B_1 0.9700 . ?
O17_1 C18_1 1.334(9) . ?
C18_1 O19_1 1.232(10) . ?
C18_1 N20_1 1.329(10) . ?
N20_1 C21_1 1.443(9) . ?
N20_1 H20_1 0.8600 . ?
C21_1 C22_1 1.498(10) . ?
C21_1 H21A_1 0.9700 . ?
C21_1 H21B_1 0.9700 . ?
C22_1 C23_1 1.529(10) . ?
C22_1 H22A_1 0.9700 . ?
C22_1 H22B_1 0.9700 . ?
C23_1 C24_1 1.505(11) . ?
C23_1 H23A_1 0.9700 . ?
C23_1 H23B_1 0.9700 . ?
C24_1 C25_1 1.491(11) . ?
C24_1 H24A_1 0.9700 . ?
C24_1 H24B_1 0.9700 . ?
C25_1 C26_1 1.504(11) . ?
C25_1 H25A_1 0.9700 . ?
C25_1 H25B_1 0.9700 . ?
C26_1 C27_1 1.496(11) . ?
C26_1 H26A_1 0.9700 . ?
C26_1 H26B_1 0.9700 . ?
C27_1 C28_1 1.477(11) . ?
C27_1 H27A_1 0.9700 . ?
C27_1 H27B_1 0.9700 . ?
C28_1 N29_1 1.446(10) . ?
C28_1 H28A_1 0.9700 . ?
C28_1 H28B_1 0.9700 . ?
N29_1 C30_1 1.300(11) . ?
N29_1 H29_1 0.8600 . ?
C30_1 O31_1 1.247(10) . ?
C30_1 O32_1 1.329(10) . ?
O32_1 C33_1 1.452(10) . ?
C33_1 C34_1 1.522(12) . ?
C33_1 H33A_1 0.9700 . ?
C33_1 H33B_1 0.9700 . ?
C34_1 C35_1 1.503(12) . ?
C34_1 H34A_1 0.9700 . ?
C34_1 H34B_1 0.9700 . ?
C35_1 C36_1 1.502(12) . ?
C35_1 H35A_1 0.9700 . ?
C35_1 H35B_1 0.9700 . ?
C36_1 C37_1 1.502(12) . ?
C36_1 C43_1 1.556(10) . ?
C36_1 H36_1 0.9800 . ?
C37_1 C38_1 1.3900 . ?
C37_1 C42_1 1.3900 . ?
C38_1 C39_1 1.3900 . ?
C38_1 H38_1 0.9300 . ?
C39_1 C40_1 1.3900 . ?
C39_1 H39_1 0.9300 . ?
C40_1 C41_1 1.3900 . ?
C40_1 H40_1 0.9300 . ?
C41_1 C42_1 1.3900 . ?
C41_1 H41_1 0.9300 . ?
C42_1 H42_1 0.9300 . ?
C43_1 C44_1 1.3900 . ?
C43_1 C48_1 1.3900 . ?
C44_1 C45_1 1.3900 . ?
C44_1 H44_1 0.9300 . ?
C45_1 C46_1 1.3900 . ?
C45_1 H45_1 0.9300 . ?
C46_1 C47_1 1.3900 . ?
C46_1 H46_1 0.9300 . ?
C47_1 C48_1 1.3900 . ?
C47_1 H47_1 0.9300 . ?
C48_1 H48_1 0.9300 . ?
C1_2 C4_2 1.593(15) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C2_2 C4_2 1.474(13) . ?
C2_2 H2A_2 0.9600 . ?
C2_2 H2B_2 0.9600 . ?
C2_2 H2C_2 0.9600 . ?
C3_2 C4_2 1.531(14) . ?
C3_2 H3A_2 0.9600 . ?
C3_2 H3B_2 0.9600 . ?
C3_2 H3C_2 0.9600 . ?
C4_2 C5_2 1.498(15) . ?
C5_2 O6_2 1.240(12) . ?
C5_2 N7_2 1.412(13) . ?
N7_2 C2_5 1.321(12) . ?
N8_2 C6_5 1.345(13) . ?
N8_2 C9_2 1.382(13) . ?
N8_2 H8_2 0.8600 . ?
C9_2 O10_2 1.223(11) . ?
C9_2 C2_6 1.533(15) . ?
C11_2 O12_2 1.205(10) . ?
C11_2 N13_2 1.324(11) . ?
C11_2 C6_6 1.503(14) . ?
N13_2 C6_7 1.421(10) . ?
N13_2 H13_2 0.8600 . ?
N14_2 C15_2 1.355(9) . ?
N14_2 C2_7 1.363(9) . ?
N14_2 H14_2 0.8600 . ?
C15_2 O16_2 1.209(8) . ?
C15_2 C2_8 1.495(10) . ?
N17_2 C18_2 1.295(10) . ?
N17_2 C8_8 1.372(9) . ?
N17_2 H17_2 0.8600 . ?
C18_2 O19_2 1.269(9) . ?
C18_2 C2_9 1.502(12) . ?
N20_2 C8_9 1.384(11) . ?
N20_2 C21_2 1.373(12) . ?
N20_2 H20_2 0.8600 . ?
C21_2 O22_2 1.203(11) . ?
C21_2 C2_10 1.498(13) . ?
N23_2 C24_2 1.351(11) . ?
N23_2 C8_10 1.403(11) . ?
N23_2 H23_2 0.8600 . ?
C24_2 O25_2 1.222(10) . ?
C24_2 C2_11 1.482(13) . ?
N26_2 C27_2 1.344(11) . ?
N26_2 C8_11 1.430(11) . ?
N26_2 H26_2 0.8600 . ?
C27_2 O28_2 1.234(10) . ?
C27_2 C2_12 1.458(13) . ?
N29_2 C30_2 1.341(12) . ?
N29_2 C8_12 1.435(11) . ?
N29_2 H29_2 0.8600 . ?
C30_2 O31_2 1.222(11) . ?
C30_2 C2_13 1.514(13) . ?
N32_2 C33_2 1.362(13) . ?
N32_2 C8_13 1.382(10) . ?
N32_2 H32_2 0.8600 . ?
C33_2 O34_2 1.205(12) . ?
C33_2 O35_2 1.399(11) . ?
O35_2 C36_2 1.442(11) . ?
C36_2 C37_2 1.509(13) . ?
C36_2 C39_2 1.541(14) . ?
C36_2 C38_2 1.574(14) . ?
C37_2 H37A_2 0.9600 . ?
C37_2 H37B_2 0.9600 . ?
C37_2 H37C_2 0.9600 . ?
C38_2 H38A_2 0.9600 . ?
C38_2 H38B_2 0.9600 . ?
C38_2 H38C_2 0.9600 . ?
C39_2 H39A_2 0.9600 . ?
C39_2 H39B_2 0.9600 . ?
C39_2 H39C_2 0.9600 . ?
C1_3 C4_3 1.613(15) . ?
C1_3 H1A_3 0.9600 . ?
C1_3 H1B_3 0.9600 . ?
C1_3 H1C_3 0.9600 . ?
C2_3 C4_3 1.529(14) . ?
C2_3 H2A_3 0.9600 . ?
C2_3 H2B_3 0.9600 . ?
C2_3 H2C_3 0.9600 . ?
C3_3 C4_3 1.457(15) . ?
C3_3 H3A_3 0.9600 . ?
C3_3 H3B_3 0.9600 . ?
C3_3 H3C_3 0.9600 . ?
C4_3 O5_3 1.516(12) . ?
O5_3 C6_3 1.368(14) . ?
C6_3 O7_3 1.214(14) . ?
C6_3 N8_3 1.292(15) . ?
N8_3 C8_22 1.424(13) . ?
N8_3 H8_3 0.8600 . ?
C9_3 O10_3 1.210(10) . ?
C9_3 N11_3 1.352(11) . ?
C9_3 C2_22 1.517(13) . ?
N11_3 C8_21 1.434(11) . ?
N11_3 H11_3 0.8600 . ?
C12_3 O13_3 1.235(10) . ?
C12_3 N14_3 1.353(11) . ?
C12_3 C2_21 1.527(12) . ?
N14_3 C8_20 1.416(11) . ?
N14_3 H14_3 0.8600 . ?
C15_3 O16_3 1.282(11) . ?
C15_3 N17_3 1.347(12) . ?
C15_3 C2_20 1.474(14) . ?
N17_3 C8_19 1.398(12) . ?
N17_3 H17_3 0.8600 . ?
C18_3 O19_3 1.152(10) . ?
C18_3 N20_3 1.366(12) . ?
C18_3 C2_19 1.524(14) . ?
N20_3 C8_18 1.448(12) . ?
N20_3 H20_3 0.8600 . ?
C21_3 O22_3 1.214(10) . ?
C21_3 N23_3 1.339(11) . ?
C21_3 C2_18 1.515(13) . ?
N23_3 C8_17 1.416(11) . ?
N23_3 H23_3 0.8600 . ?
C24_3 O25_3 1.247(9) . ?
C24_3 N26_3 1.338(10) . ?
C24_3 C2_17 1.528(12) . ?
N26_3 C6_16 1.395(10) . ?
N26_3 H26_3 0.8600 . ?
N27_3 C28_3 1.376(10) . ?
N27_3 C2_16 1.404(10) . ?
N27_3 H27_3 0.8600 . ?
C28_3 O29_3 1.220(10) . ?
C28_3 C6_15 1.462(12) . ?
C30_3 O31_3 1.212(11) . ?
C30_3 N32_3 1.370(11) . ?
C30_3 C2_15 1.509(14) . ?
N32_3 C2_14 1.416(12) . ?
N32_3 H32_3 0.8600 . ?
N33_3 C34_3 1.332(12) . ?
N33_3 C6_14 1.401(12) . ?
N33_3 H33_3 0.8600 . ?
C34_3 O35_3 1.236(12) . ?
C34_3 C36_3 1.532(15) . ?
C36_3 C38_3 1.480(16) . ?
C36_3 C39_3 1.534(18) . ?
C36_3 C37_3 1.572(14) . ?
C37_3 H37A_3 0.9600 . ?
C37_3 H37B_3 0.9600 . ?
C37_3 H37C_3 0.9600 . ?
C38_3 H38A_3 0.9600 . ?
C38_3 H38B_3 0.9600 . ?
C38_3 H38C_3 0.9600 . ?
C39_3 H39A_3 0.9600 . ?
C39_3 H39B_3 0.9600 . ?
C39_3 H39C_3 0.9600 . ?
N1_5 C6_5 1.335(12) . ?
N1_5 C2_5 1.364(12) . ?
C2_5 C3_5 1.420(15) . ?
C3_5 C4_5 1.447(17) . ?
C3_5 H3_5 0.9300 . ?
C4_5 C5_5 1.345(16) . ?
C4_5 H4_5 0.9300 . ?
C5_5 C6_5 1.407(14) . ?
C5_5 H5_5 0.9300 . ?
N1_6 C2_6 1.324(11) . ?
N1_6 C6_6 1.353(12) . ?
C2_6 C3_6 1.382(13) . ?
C3_6 C4_6 1.360(13) . ?
C3_6 H3_6 0.9300 . ?
C4_6 C5_6 1.418(13) . ?
C4_6 H4_6 0.9300 . ?
C5_6 C6_6 1.398(13) . ?
C5_6 H5_6 0.9300 . ?
N1_7 C6_7 1.323(9) . ?
N1_7 C2_7 1.347(9) . ?
C2_7 C3_7 1.388(11) . ?
C3_7 C4_7 1.334(11) . ?
C3_7 H3_7 0.9300 . ?
C4_7 C5_7 1.410(12) . ?
C4_7 H4_7 0.9300 . ?
C5_7 C6_7 1.355(12) . ?
C5_7 H5_7 0.9300 . ?
N1_8 C2_8 1.308(9) . ?
N1_8 C6_8 1.377(9) . ?
C2_8 C3_8 1.410(10) . ?
C3_8 C4_8 1.382(10) . ?
C3_8 H3_8 0.9300 . ?
C4_8 O1_28 1.361(9) . ?
C4_8 C5_8 1.382(11) . ?
C5_8 C10_8 1.388(10) . ?
C5_8 C6_8 1.434(10) . ?
C6_8 C7_8 1.408(11) . ?
C7_8 C8_8 1.355(10) . ?
C7_8 F11_8 1.371(8) . ?
C8_8 C9_8 1.395(11) . ?
C9_8 C10_8 1.427(11) . ?
C9_8 H9_8 0.9300 . ?
C10_8 H10_8 0.9300 . ?
N1_9 C2_9 1.355(10) . ?
N1_9 C6_9 1.360(10) . ?
C2_9 C3_9 1.302(10) . ?
C3_9 C4_9 1.409(12) . ?
C3_9 H3_9 0.9300 . ?
C4_9 O1_23 1.367(9) . ?
C4_9 C5_9 1.370(11) . ?
C5_9 C6_9 1.456(12) . ?
C5_9 C10_9 1.446(12) . ?
C6_9 C7_9 1.369(11) . ?
C7_9 F11_9 1.357(9) . ?
C7_9 C8_9 1.377(11) . ?
C8_9 C9_9 1.414(12) . ?
C9_9 C10_9 1.352(11) . ?
C9_9 H9_9 0.9300 . ?
C10_9 H10_9 0.9300 . ?
N1_10 C2_10 1.331(10) . ?
N1_10 C6_10 1.343(10) . ?
C2_10 C3_10 1.421(12) . ?
C3_10 C4_10 1.385(13) . ?
C3_10 H3_10 0.9300 . ?
C4_10 O1_24 1.342(11) . ?
C4_10 C5_10 1.412(13) . ?
C5_10 C10_10 1.414(13) . ?
C5_10 C6_10 1.459(12) . ?
C6_10 C7_10 1.382(11) . ?
C7_10 F11_10 1.280(9) . ?
C7_10 C8_10 1.411(12) . ?
C8_10 C9_10 1.418(12) . ?
C9_10 C10_10 1.319(12) . ?
C9_10 H9_10 0.9300 . ?
C10_10 H10_10 0.9300 . ?
N1_11 C2_11 1.308(10) . ?
N1_11 C6_11 1.367(10) . ?
C2_11 C3_11 1.417(12) . ?
C3_11 C4_11 1.394(13) . ?
C3_11 H3_11 0.9300 . ?
C4_11 O1_25 1.338(11) . ?
C4_11 C5_11 1.408(13) . ?
C5_11 C6_11 1.372(11) . ?
C5_11 C10_11 1.432(12) . ?
C6_11 C7_11 1.417(11) . ?
C7_11 F11_11 1.352(8) . ?
C7_11 C8_11 1.359(11) . ?
C8_11 C9_11 1.386(11) . ?
C9_11 C10_11 1.372(12) . ?
C9_11 H9_11 0.9300 . ?
C10_11 H10_11 0.9300 . ?
N1_12 C6_12 1.346(10) . ?
N1_12 C2_12 1.335(11) . ?
C2_12 C3_12 1.377(12) . ?
C3_12 C4_12 1.374(13) . ?
C3_12 H3_12 0.9300 . ?
C4_12 O1_26 1.338(11) . ?
C4_12 C5_12 1.455(13) . ?
C5_12 C10_12 1.362(13) . ?
C5_12 C6_12 1.417(12) . ?
C6_12 C7_12 1.412(12) . ?
C7_12 F11_12 1.335(9) . ?
C7_12 C8_12 1.375(12) . ?
C8_12 C9_12 1.388(12) . ?
C9_12 C10_12 1.379(13) . ?
C9_12 H9_12 0.9300 . ?
C10_12 H10_12 0.9300 . ?
N1_13 C2_13 1.308(10) . ?
N1_13 C6_13 1.393(11) . ?
C2_13 C3_13 1.398(13) . ?
C3_13 C4_13 1.426(13) . ?
C3_13 H3_13 0.9300 . ?
C4_13 O1_27 1.337(11) . ?
C4_13 C5_13 1.442(13) . ?
C5_13 C10_13 1.366(12) . ?
C5_13 C6_13 1.394(11) . ?
C6_13 C7_13 1.409(12) . ?
C7_13 C8_13 1.332(12) . ?
C7_13 F11_13 1.403(10) . ?
C8_13 C9_13 1.420(12) . ?
C9_13 C10_13 1.347(12) . ?
C9_13 H9_13 0.9300 . ?
C10_13 H10_13 0.9300 . ?
N1_14 C6_14 1.310(11) . ?
N1_14 C2_14 1.355(11) . ?
C2_14 C3_14 1.372(13) . ?
C3_14 C4_14 1.449(15) . ?
C3_14 H3_14 0.9300 . ?
C4_14 C5_14 1.296(14) . ?
C4_14 H4_14 0.9300 . ?
C5_14 C6_14 1.415(13) . ?
C5_14 H5_14 0.9300 . ?
N1_15 C6_15 1.363(11) . ?
N1_15 C2_15 1.367(11) . ?
C2_15 C3_15 1.342(13) . ?
C3_15 C4_15 1.390(14) . ?
C3_15 H3_15 0.9300 . ?
C4_15 C5_15 1.396(14) . ?
C4_15 H4_15 0.9300 . ?
C5_15 C6_15 1.401(12) . ?
C5_15 H5_15 0.9300 . ?
N1_16 C6_16 1.341(9) . ?
N1_16 C2_16 1.352(9) . ?
C2_16 C3_16 1.345(11) . ?
C3_16 C4_16 1.353(11) . ?
C3_16 H3_16 0.9300 . ?
C4_16 C5_16 1.396(12) . ?
C4_16 H4_16 0.9300 . ?
C5_16 C6_16 1.341(11) . ?
C5_16 H5_16 0.9300 . ?
N1_17 C2_17 1.305(10) . ?
N1_17 C6_17 1.335(10) . ?
C2_17 C3_17 1.405(11) . ?
C3_17 C4_17 1.346(11) . ?
C3_17 H3_17 0.9300 . ?
C4_17 O1_29 1.327(9) . ?
C4_17 C5_17 1.440(12) . ?
C5_17 C10_17 1.391(12) . ?
C5_17 C6_17 1.480(12) . ?
C6_17 C7_17 1.407(11) . ?
C7_17 C8_17 1.329(11) . ?
C7_17 F11_17 1.374(9) . ?
C8_17 C9_17 1.404(12) . ?
C9_17 C10_17 1.367(12) . ?
C9_17 H9_17 0.9300 . ?
C10_17 H10_17 0.9300 . ?
N1_18 C2_18 1.294(11) . ?
N1_18 C6_18 1.386(11) . ?
C2_18 C3_18 1.428(13) . ?
C3_18 C4_18 1.366(13) . ?
C3_18 H3_18 0.9300 . ?
C4_18 O1_30 1.357(10) . ?
C4_18 C5_18 1.446(13) . ?
C5_18 C6_18 1.359(12) . ?
C5_18 C10_18 1.415(14) . ?
C6_18 C7_18 1.429(12) . ?
C7_18 F11_18 1.329(9) . ?
C7_18 C8_18 1.321(12) . ?
C8_18 C9_18 1.457(13) . ?
C9_18 C10_18 1.360(14) . ?
C9_18 H9_18 0.9300 . ?
C10_18 H10_18 0.9300 . ?
N1_19 C2_19 1.287(12) . ?
N1_19 C6_19 1.356(11) . ?
C2_19 C3_19 1.415(14) . ?
C3_19 C4_19 1.415(15) . ?
C3_19 H3_19 0.9300 . ?
C4_19 O1_31 1.284(12) . ?
C4_19 C5_19 1.428(14) . ?
C5_19 C10_19 1.399(14) . ?
C5_19 C6_19 1.419(13) . ?
C6_19 C7_19 1.455(13) . ?
C7_19 C8_19 1.291(12) . ?
C7_19 F11_19 1.353(9) . ?
C8_19 C9_19 1.489(13) . ?
C9_19 C10_19 1.335(13) . ?
C9_19 H9_19 0.9300 . ?
C10_19 H10_19 0.9300 . ?
N1_20 C2_20 1.301(11) . ?
N1_20 C6_20 1.374(11) . ?
C2_20 C3_20 1.374(13) . ?
C3_20 C4_20 1.443(13) . ?
C3_20 H3_20 0.9300 . ?
C4_20 O1_32 1.346(10) . ?
C4_20 C5_20 1.366(13) . ?
C5_20 C6_20 1.433(12) . ?
C5_20 C10_20 1.439(13) . ?
C6_20 C7_20 1.414(12) . ?
C7_20 C8_20 1.347(12) . ?
C7_20 F11_20 1.339(9) . ?
C8_20 C9_20 1.428(11) . ?
C9_20 C10_20 1.337(12) . ?
C9_20 H9_20 0.9300 . ?
C10_20 H10_20 0.9300 . ?
N1_21 C2_21 1.334(10) . ?
N1_21 C6_21 1.350(10) . ?
C2_21 C3_21 1.347(12) . ?
C3_21 C4_21 1.389(13) . ?
C3_21 H3_21 0.9300 . ?
C4_21 O1_33 1.354(10) . ?
C4_21 C5_21 1.396(12) . ?
C5_21 C6_21 1.355(11) . ?
C5_21 C10_21 1.436(12) . ?
C6_21 C7_21 1.426(11) . ?
C7_21 C8_21 1.332(11) . ?
C7_21 F11_21 1.351(8) . ?
C8_21 C9_21 1.393(11) . ?
C9_21 C10_21 1.359(12) . ?
C9_21 H9_21 0.9300 . ?
C10_21 H10_21 0.9300 . ?
N1_22 C2_22 1.330(12) . ?
N1_22 C6_22 1.332(11) . ?
C2_22 C3_22 1.352(13) . ?
C3_22 C4_22 1.335(13) . ?
C3_22 H3_22 0.9300 . ?
C4_22 O1_34 1.340(11) . ?
C4_22 C5_22 1.446(14) . ?
C5_22 C6_22 1.395(13) . ?
C5_22 C10_22 1.444(14) . ?
C6_22 C7_22 1.407(13) . ?
C7_22 F11_22 1.357(11) . ?
C7_22 C8_22 1.363(14) . ?
C8_22 C9_22 1.428(13) . ?
C9_22 C10_22 1.414(14) . ?
C9_22 H9_22 0.9300 . ?
C10_22 H10_22 0.9300 . ?
O1_23 C2_23 1.420(10) . ?
C2_23 C3_23 1.547(12) . ?
C2_23 H2A_23 0.9700 . ?
C2_23 H2B_23 0.9700 . ?
C3_23 C5_23 1.477(13) . ?
C3_23 C4_23 1.543(13) . ?
C3_23 H3_23 0.9800 . ?
C4_23 H4A_23 0.9600 . ?
C4_23 H4B_23 0.9600 . ?
C4_23 H4C_23 0.9600 . ?
C5_23 H5A_23 0.9600 . ?
C5_23 H5B_23 0.9600 . ?
C5_23 H5C_23 0.9600 . ?
O1_24 C2_24 1.431(12) . ?
C2_24 C3_24 1.428(17) . ?
C2_24 H2A_24 0.9700 . ?
C2_24 H2B_24 0.9700 . ?
C3_24 C4_24 1.348(16) . ?
C3_24 C5_24 1.50(2) . ?
C3_24 H3_24 0.9800 . ?
C4_24 H4A_24 0.9758 . ?
C4_24 H4B_24 0.9744 . ?
C4_24 H4C_24 0.9741 . ?
C5_24 H5A_24 0.9878 . ?
C5_24 H5B_24 0.9888 . ?
C5_24 H5C_24 0.9898 . ?
O1_25 C2_25 1.463(12) . ?
C2_25 C3_25 1.559(17) . ?
C2_25 H2A_25 0.9700 . ?
C2_25 H2B_25 0.9700 . ?
C3_25 C5_25 1.54(2) . ?
C3_25 C4_25 1.551(15) . ?
C3_25 H3_25 0.9800 . ?
C4_25 H4A_25 0.9600 . ?
C4_25 H4B_25 0.9600 . ?
C4_25 H4C_25 0.9600 . ?
C5_25 H5A_25 0.9600 . ?
C5_25 H5B_25 0.9600 . ?
C5_25 H5C_25 0.9600 . ?
O1_26 C2_26 1.387(13) . ?
C2_26 C3_26 1.439(13) . ?
C2_26 H2A_26 0.9700 . ?
C2_26 H2B_26 0.9700 . ?
C3_26 C4_26 1.407(14) . ?
C3_26 C5_26 1.471(12) . ?
C3_26 H3_26 0.9800 . ?
C4_26 H4A_26 0.9601 . ?
C4_26 H4B_26 0.9601 . ?
C4_26 H4C_26 0.9601 . ?
C5_26 H5A_26 0.9600 . ?
C5_26 H5B_26 0.9600 . ?
C5_26 H5C_26 0.9600 . ?
O1_27 C2_27 1.460(11) . ?
C2_27 C3_27 1.499(14) . ?
C2_27 H2A_27 0.9700 . ?
C2_27 H2B_27 0.9700 . ?
C3_27 C5_27 1.434(16) . ?
C3_27 C4_27 1.544(18) . ?
C3_27 H3_27 0.9800 . ?
C4_27 H4A_27 0.9600 . ?
C4_27 H4B_27 0.9600 . ?
C4_27 H4C_27 0.9600 . ?
C5_27 H5A_27 0.9600 . ?
C5_27 H5B_27 0.9600 . ?
C5_27 H5C_27 0.9600 . ?
O1_28 C2_28 1.432(9) . ?
C2_28 C3_28 1.477(15) . ?
C2_28 H2A_28 0.9700 . ?
C2_28 H2B_28 0.9700 . ?
C3_28 C4_28 1.391(15) . ?
C3_28 C5_28 1.511(15) . ?
C3_28 H3_28 0.9800 . ?
C4_28 H4A_28 0.9600 . ?
C4_28 H4B_28 0.9600 . ?
C4_28 H4C_28 0.9600 . ?
C5_28 H5A_28 0.9600 . ?
C5_28 H5B_28 0.9600 . ?
C5_28 H5C_28 0.9600 . ?
O1_29 C2_29 1.418(11) . ?
C2_29 C3_29 1.512(13) . ?
C2_29 H2A_29 0.9700 . ?
C2_29 H2B_29 0.9700 . ?
C3_29 C5_29 1.524(17) . ?
C3_29 C4_29 1.582(19) . ?
C3_29 H3_29 0.9800 . ?
C4_29 H4A_29 0.9600 . ?
C4_29 H4B_29 0.9600 . ?
C4_29 H4C_29 0.9600 . ?
C5_29 H5A_29 0.9600 . ?
C5_29 H5B_29 0.9600 . ?
C5_29 H5C_29 0.9600 . ?
O1_30 C2_30 1.390(11) . ?
C2_30 C3_30 1.482(14) . ?
C2_30 H2A_30 0.9700 . ?
C2_30 H2B_30 0.9700 . ?
C3_30 C4_30 1.446(17) . ?
C3_30 C5_30 1.550(15) . ?
C3_30 H3_30 0.9800 . ?
C4_30 H4A_30 0.9600 . ?
C4_30 H4B_30 0.9600 . ?
C4_30 H4C_30 0.9600 . ?
C5_30 H5A_30 0.9600 . ?
C5_30 H5B_30 0.9600 . ?
C5_30 H5C_30 0.9600 . ?
O1_31 C2_31 1.453(13) . ?
C2_31 C3_31 1.52(2) . ?
C2_31 H2A_31 0.9700 . ?
C2_31 H2B_31 0.9700 . ?
C3_31 C4_31 1.451(16) . ?
C3_31 C5_31 1.55(2) . ?
C3_31 H3_31 0.9800 . ?
C4_31 H4A_31 0.9600 . ?
C4_31 H4B_31 0.9600 . ?
C4_31 H4C_31 0.9600 . ?
C5_31 H5A_31 0.9600 . ?
C5_31 H5B_31 0.9600 . ?
C5_31 H5C_31 0.9600 . ?
O1_32 C2_32 1.460(11) . ?
C2_32 C3_32 1.611(18) . ?
C2_32 H2A_32 0.9700 . ?
C2_32 H2B_32 0.9700 . ?
C3_32 C5_32 1.473(17) . ?
C3_32 C4_32 1.48(3) . ?
C3_32 H3_32 0.9800 . ?
C4_32 H4A_32 0.9600 . ?
C4_32 H4B_32 0.9600 . ?
C4_32 H4C_32 0.9600 . ?
C5_32 H5A_32 0.9600 . ?
C5_32 H5B_32 0.9600 . ?
C5_32 H5C_32 0.9600 . ?
O1_33 C2_33 1.455(12) . ?
C2_33 C3_33 1.55(2) . ?
C2_33 H2A_33 0.9700 . ?
C2_33 H2B_33 0.9700 . ?
C3_33 C4_33 1.503(17) . ?
C3_33 C5_33 1.522(16) . ?
C3_33 H3_33 0.9800 . ?
C4_33 H4A_33 0.9601 . ?
C4_33 H4B_33 0.9601 . ?
C4_33 H4C_33 0.9601 . ?
C5_33 H5A_33 0.9600 . ?
C5_33 H5B_33 0.9600 . ?
C5_33 H5C_33 0.9600 . ?
O1_34 C2_34 1.397(12) . ?
C2_34 C3_34 1.472(14) . ?
C2_34 H2A_34 0.9700 . ?
C2_34 H2B_34 0.9700 . ?
C3_34 C4_34 1.547(16) . ?
C3_34 C5_34 1.546(16) . ?
C3_34 H3_34 0.9800 . ?
C4_34 H4A_34 0.9600 . ?
C4_34 H4B_34 0.9600 . ?
C4_34 H4C_34 0.9600 . ?
C5_34 H5A_34 0.9600 . ?
C5_34 H5B_34 0.9600 . ?
C5_34 H5C_34 0.9600 . ?
 
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_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 H1_1 120.0 . . ?
C6_1 C1_1 H1_1 120.0 . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 H2_1 120.0 . . ?
C1_1 C2_1 H2_1 120.0 . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 C7_1 121.0(6) . . ?
C3_1 C4_1 C7_1 119.0(6) . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C1_1 C6_1 H6_1 120.0 . . ?
C14_1 C7_1 C8_1 115.7(7) . . ?
C14_1 C7_1 C4_1 113.7(7) . . ?
C8_1 C7_1 C4_1 110.4(6) . . ?
C14_1 C7_1 H7_1 105.4 . . ?
C8_1 C7_1 H7_1 105.4 . . ?
C4_1 C7_1 H7_1 105.4 . . ?
C9_1 C8_1 C13_1 120.0 . . ?
C9_1 C8_1 C7_1 119.9(6) . . ?
C13_1 C8_1 C7_1 120.1(6) . . ?
C10_1 C9_1 C8_1 120.0 . . ?
C10_1 C9_1 H9_1 120.0 . . ?
C8_1 C9_1 H9_1 120.0 . . ?
C9_1 C10_1 C11_1 120.0 . . ?
C9_1 C10_1 H10_1 120.0 . . ?
C11_1 C10_1 H10_1 120.0 . . ?
C10_1 C11_1 C12_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C13_1 C12_1 C11_1 120.0 . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C12_1 C13_1 C8_1 120.0 . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C8_1 C13_1 H13_1 120.0 . . ?
C7_1 C14_1 C15_1 114.4(7) . . ?
C7_1 C14_1 H14A_1 108.7 . . ?
C15_1 C14_1 H14A_1 108.7 . . ?
C7_1 C14_1 H14B_1 108.7 . . ?
C15_1 C14_1 H14B_1 108.6 . . ?
H14A_1 C14_1 H14B_1 107.6 . . ?
C16_1 C15_1 C14_1 116.3(8) . . ?
C16_1 C15_1 H15A_1 108.2 . . ?
C14_1 C15_1 H15A_1 108.2 . . ?
C16_1 C15_1 H15B_1 108.2 . . ?
C14_1 C15_1 H15B_1 108.2 . . ?
H15A_1 C15_1 H15B_1 107.4 . . ?
O17_1 C16_1 C15_1 110.4(8) . . ?
O17_1 C16_1 H16A_1 109.6 . . ?
C15_1 C16_1 H16A_1 109.6 . . ?
O17_1 C16_1 H16B_1 109.6 . . ?
C15_1 C16_1 H16B_1 109.6 . . ?
H16A_1 C16_1 H16B_1 108.1 . . ?
C18_1 O17_1 C16_1 116.3(7) . . ?
O19_1 C18_1 O17_1 123.2(8) . . ?
O19_1 C18_1 N20_1 125.6(8) . . ?
O17_1 C18_1 N20_1 111.2(9) . . ?
C18_1 N20_1 C21_1 121.9(7) . . ?
C18_1 N20_1 H20_1 119.0 . . ?
C21_1 N20_1 H20_1 119.1 . . ?
N20_1 C21_1 C22_1 112.6(7) . . ?
N20_1 C21_1 H21A_1 109.1 . . ?
C22_1 C21_1 H21A_1 109.1 . . ?
N20_1 C21_1 H21B_1 109.0 . . ?
C22_1 C21_1 H21B_1 109.1 . . ?
H21A_1 C21_1 H21B_1 107.8 . . ?
C21_1 C22_1 C23_1 115.3(7) . . ?
C21_1 C22_1 H22A_1 108.5 . . ?
C23_1 C22_1 H22A_1 108.4 . . ?
C21_1 C22_1 H22B_1 108.5 . . ?
C23_1 C22_1 H22B_1 108.5 . . ?
H22A_1 C22_1 H22B_1 107.5 . . ?
C24_1 C23_1 C22_1 116.1(7) . . ?
C24_1 C23_1 H23A_1 108.3 . . ?
C22_1 C23_1 H23A_1 108.2 . . ?
C24_1 C23_1 H23B_1 108.3 . . ?
C22_1 C23_1 H23B_1 108.3 . . ?
H23A_1 C23_1 H23B_1 107.4 . . ?
C25_1 C24_1 C23_1 116.1(7) . . ?
C25_1 C24_1 H24A_1 108.2 . . ?
C23_1 C24_1 H24A_1 108.3 . . ?
C25_1 C24_1 H24B_1 108.3 . . ?
C23_1 C24_1 H24B_1 108.3 . . ?
H24A_1 C24_1 H24B_1 107.4 . . ?
C24_1 C25_1 C26_1 117.3(7) . . ?
C24_1 C25_1 H25A_1 108.0 . . ?
C26_1 C25_1 H25A_1 108.0 . . ?
C24_1 C25_1 H25B_1 108.0 . . ?
C26_1 C25_1 H25B_1 108.0 . . ?
H25A_1 C25_1 H25B_1 107.2 . . ?
C27_1 C26_1 C25_1 116.6(8) . . ?
C27_1 C26_1 H26A_1 108.2 . . ?
C25_1 C26_1 H26A_1 108.1 . . ?
C27_1 C26_1 H26B_1 108.1 . . ?
C25_1 C26_1 H26B_1 108.2 . . ?
H26A_1 C26_1 H26B_1 107.3 . . ?
C28_1 C27_1 C26_1 113.5(7) . . ?
C28_1 C27_1 H27A_1 108.9 . . ?
C26_1 C27_1 H27A_1 108.8 . . ?
C28_1 C27_1 H27B_1 108.9 . . ?
C26_1 C27_1 H27B_1 108.9 . . ?
H27A_1 C27_1 H27B_1 107.7 . . ?
N29_1 C28_1 C27_1 113.4(7) . . ?
N29_1 C28_1 H28A_1 108.9 . . ?
C27_1 C28_1 H28A_1 108.9 . . ?
N29_1 C28_1 H28B_1 108.9 . . ?
C27_1 C28_1 H28B_1 108.9 . . ?
H28A_1 C28_1 H28B_1 107.7 . . ?
C30_1 N29_1 C28_1 123.6(8) . . ?
C30_1 N29_1 H29_1 118.2 . . ?
C28_1 N29_1 H29_1 118.2 . . ?
O31_1 C30_1 N29_1 125.8(9) . . ?
O31_1 C30_1 O32_1 122.5(10) . . ?
N29_1 C30_1 O32_1 111.6(9) . . ?
C30_1 O32_1 C33_1 117.2(8) . . ?
O32_1 C33_1 C34_1 106.7(7) . . ?
O32_1 C33_1 H33A_1 110.4 . . ?
C34_1 C33_1 H33A_1 110.4 . . ?
O32_1 C33_1 H33B_1 110.4 . . ?
C34_1 C33_1 H33B_1 110.4 . . ?
H33A_1 C33_1 H33B_1 108.6 . . ?
C35_1 C34_1 C33_1 113.8(8) . . ?
C35_1 C34_1 H34A_1 108.8 . . ?
C33_1 C34_1 H34A_1 108.8 . . ?
C35_1 C34_1 H34B_1 108.8 . . ?
C33_1 C34_1 H34B_1 108.9 . . ?
H34A_1 C34_1 H34B_1 107.7 . . ?
C34_1 C35_1 C36_1 113.7(9) . . ?
C34_1 C35_1 H35A_1 108.8 . . ?
C36_1 C35_1 H35A_1 108.8 . . ?
C34_1 C35_1 H35B_1 108.8 . . ?
C36_1 C35_1 H35B_1 108.8 . . ?
H35A_1 C35_1 H35B_1 107.7 . . ?
C37_1 C36_1 C35_1 115.2(8) . . ?
C37_1 C36_1 C43_1 110.3(8) . . ?
C35_1 C36_1 C43_1 113.6(8) . . ?
C37_1 C36_1 H36_1 105.6 . . ?
C35_1 C36_1 H36_1 105.6 . . ?
C43_1 C36_1 H36_1 105.6 . . ?
C38_1 C37_1 C42_1 120.0 . . ?
C38_1 C37_1 C36_1 121.2(8) . . ?
C42_1 C37_1 C36_1 118.8(8) . . ?
C39_1 C38_1 C37_1 120.0 . . ?
C39_1 C38_1 H38_1 120.0 . . ?
C37_1 C38_1 H38_1 120.0 . . ?
C38_1 C39_1 C40_1 120.0 . . ?
C38_1 C39_1 H39_1 120.0 . . ?
C40_1 C39_1 H39_1 120.0 . . ?
C39_1 C40_1 C41_1 120.0 . . ?
C39_1 C40_1 H40_1 120.0 . . ?
C41_1 C40_1 H40_1 120.0 . . ?
C42_1 C41_1 C40_1 120.0 . . ?
C42_1 C41_1 H41_1 120.0 . . ?
C40_1 C41_1 H41_1 120.0 . . ?
C41_1 C42_1 C37_1 120.0 . . ?
C41_1 C42_1 H42_1 120.0 . . ?
C37_1 C42_1 H42_1 120.0 . . ?
C44_1 C43_1 C48_1 120.0 . . ?
C44_1 C43_1 C36_1 121.4(7) . . ?
C48_1 C43_1 C36_1 118.5(7) . . ?
C45_1 C44_1 C43_1 120.0 . . ?
C45_1 C44_1 H44_1 120.0 . . ?
C43_1 C44_1 H44_1 120.0 . . ?
C44_1 C45_1 C46_1 120.0 . . ?
C44_1 C45_1 H45_1 120.0 . . ?
C46_1 C45_1 H45_1 120.0 . . ?
C45_1 C46_1 C47_1 120.0 . . ?
C45_1 C46_1 H46_1 120.0 . . ?
C47_1 C46_1 H46_1 120.0 . . ?
C48_1 C47_1 C46_1 120.0 . . ?
C48_1 C47_1 H47_1 120.0 . . ?
C46_1 C47_1 H47_1 120.0 . . ?
C47_1 C48_1 C43_1 120.0 . . ?
C47_1 C48_1 H48_1 120.0 . . ?
C43_1 C48_1 H48_1 120.0 . . ?
C4_2 C1_2 H1A_2 109.4 . . ?
C4_2 C1_2 H1B_2 109.4 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C4_2 C1_2 H1C_2 109.6 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C4_2 C2_2 H2A_2 109.5 . . ?
C4_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C4_2 C2_2 H2C_2 109.4 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
C4_2 C3_2 H3A_2 109.6 . . ?
C4_2 C3_2 H3B_2 109.4 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C4_2 C3_2 H3C_2 109.4 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
C2_2 C4_2 C5_2 112.9(9) . . ?
C2_2 C4_2 C3_2 115.7(11) . . ?
C5_2 C4_2 C3_2 113.5(10) . . ?
C2_2 C4_2 C1_2 105.2(11) . . ?
C5_2 C4_2 C1_2 102.7(10) . . ?
C3_2 C4_2 C1_2 105.2(9) . . ?
O6_2 C5_2 N7_2 123.1(12) . . ?
O6_2 C5_2 C4_2 121.8(12) . . ?
N7_2 C5_2 C4_2 114.7(11) . . ?
C2_5 N7_2 C5_2 125.3(10) . . ?
C6_5 N8_2 C9_2 125.1(11) . . ?
C6_5 N8_2 H8_2 117.4 . . ?
C9_2 N8_2 H8_2 117.4 . . ?
O10_2 C9_2 N8_2 124.3(13) . . ?
O10_2 C9_2 C2_6 119.6(11) . . ?
N8_2 C9_2 C2_6 116.1(11) . . ?
O12_2 C11_2 N13_2 123.4(10) . . ?
O12_2 C11_2 C6_6 118.2(10) . . ?
N13_2 C11_2 C6_6 118.2(10) . . ?
C11_2 N13_2 C6_7 127.3(8) . . ?
C11_2 N13_2 H13_2 116.4 . . ?
C6_7 N13_2 H13_2 116.4 . . ?
C15_2 N14_2 C2_7 128.0(7) . . ?
C15_2 N14_2 H14_2 116.0 . . ?
C2_7 N14_2 H14_2 116.0 . . ?
O16_2 C15_2 N14_2 123.6(7) . . ?
O16_2 C15_2 C2_8 121.4(7) . . ?
N14_2 C15_2 C2_8 114.8(7) . . ?
C18_2 N17_2 C8_8 131.1(8) . . ?
C18_2 N17_2 H17_2 114.5 . . ?
C8_8 N17_2 H17_2 114.4 . . ?
O19_2 C18_2 N17_2 123.6(9) . . ?
O19_2 C18_2 C2_9 117.8(9) . . ?
N17_2 C18_2 C2_9 118.5(8) . . ?
C8_9 N20_2 C21_2 128.6(8) . . ?
C8_9 N20_2 H20_2 115.7 . . ?
C21_2 N20_2 H20_2 115.7 . . ?
O22_2 C21_2 N20_2 123.7(10) . . ?
O22_2 C21_2 C2_10 122.0(10) . . ?
N20_2 C21_2 C2_10 114.4(10) . . ?
C24_2 N23_2 C8_10 129.1(8) . . ?
C24_2 N23_2 H23_2 115.5 . . ?
C8_10 N23_2 H23_2 115.5 . . ?
O25_2 C24_2 N23_2 125.8(10) . . ?
O25_2 C24_2 C2_11 119.5(10) . . ?
N23_2 C24_2 C2_11 114.7(9) . . ?
C27_2 N26_2 C8_11 129.3(9) . . ?
C27_2 N26_2 H26_2 115.3 . . ?
C8_11 N26_2 H26_2 115.4 . . ?
O28_2 C27_2 N26_2 122.6(10) . . ?
O28_2 C27_2 C2_12 120.1(10) . . ?
N26_2 C27_2 C2_12 117.1(10) . . ?
C30_2 N29_2 C8_12 128.5(8) . . ?
C30_2 N29_2 H29_2 115.7 . . ?
C8_12 N29_2 H29_2 115.7 . . ?
O31_2 C30_2 N29_2 126.8(11) . . ?
O31_2 C30_2 C2_13 121.0(11) . . ?
N29_2 C30_2 C2_13 112.2(10) . . ?
C33_2 N32_2 C8_13 123.2(9) . . ?
C33_2 N32_2 H32_2 118.4 . . ?
C8_13 N32_2 H32_2 118.4 . . ?
O34_2 C33_2 N32_2 128.2(10) . . ?
O34_2 C33_2 O35_2 123.9(11) . . ?
N32_2 C33_2 O35_2 107.9(10) . . ?
C33_2 O35_2 C36_2 122.4(9) . . ?
O35_2 C36_2 C37_2 102.3(8) . . ?
O35_2 C36_2 C39_2 110.7(9) . . ?
C37_2 C36_2 C39_2 117.3(10) . . ?
O35_2 C36_2 C38_2 109.5(9) . . ?
C37_2 C36_2 C38_2 110.7(9) . . ?
C39_2 C36_2 C38_2 106.2(9) . . ?
C36_2 C37_2 H37A_2 109.5 . . ?
C36_2 C37_2 H37B_2 109.5 . . ?
H37A_2 C37_2 H37B_2 109.5 . . ?
C36_2 C37_2 H37C_2 109.5 . . ?
H37A_2 C37_2 H37C_2 109.5 . . ?
H37B_2 C37_2 H37C_2 109.5 . . ?
C36_2 C38_2 H38A_2 109.5 . . ?
C36_2 C38_2 H38B_2 109.5 . . ?
H38A_2 C38_2 H38B_2 109.5 . . ?
C36_2 C38_2 H38C_2 109.5 . . ?
H38A_2 C38_2 H38C_2 109.5 . . ?
H38B_2 C38_2 H38C_2 109.5 . . ?
C36_2 C39_2 H39A_2 109.5 . . ?
C36_2 C39_2 H39B_2 109.5 . . ?
H39A_2 C39_2 H39B_2 109.5 . . ?
C36_2 C39_2 H39C_2 109.5 . . ?
H39A_2 C39_2 H39C_2 109.5 . . ?
H39B_2 C39_2 H39C_2 109.5 . . ?
C4_3 C1_3 H1A_3 109.5 . . ?
C4_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C4_3 C1_3 H1C_3 109.4 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C4_3 C2_3 H2A_3 109.5 . . ?
C4_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
C4_3 C2_3 H2C_3 109.4 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
C4_3 C3_3 H3A_3 109.5 . . ?
C4_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C4_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C3_3 C4_3 C2_3 114.9(11) . . ?
C3_3 C4_3 O5_3 103.8(9) . . ?
C2_3 C4_3 O5_3 109.7(9) . . ?
C3_3 C4_3 C1_3 111.8(11) . . ?
C2_3 C4_3 C1_3 111.1(10) . . ?
O5_3 C4_3 C1_3 104.9(9) . . ?
C6_3 O5_3 C4_3 122.4(11) . . ?
O7_3 C6_3 N8_3 127.4(15) . . ?
O7_3 C6_3 O5_3 125.8(14) . . ?
N8_3 C6_3 O5_3 106.4(13) . . ?
C6_3 N8_3 C8_22 127.4(12) . . ?
C6_3 N8_3 H8_3 116.3 . . ?
C8_22 N8_3 H8_3 116.3 . . ?
O10_3 C9_3 N11_3 124.0(10) . . ?
O10_3 C9_3 C2_22 120.7(10) . . ?
N11_3 C9_3 C2_22 115.3(10) . . ?
C9_3 N11_3 C8_21 129.7(9) . . ?
C9_3 N11_3 H11_3 115.2 . . ?
C8_21 N11_3 H11_3 115.1 . . ?
O13_3 C12_3 N14_3 125.0(9) . . ?
O13_3 C12_3 C2_21 119.0(10) . . ?
N14_3 C12_3 C2_21 115.9(9) . . ?
C12_3 N14_3 C8_20 128.6(8) . . ?
C12_3 N14_3 H14_3 115.7 . . ?
C8_20 N14_3 H14_3 115.7 . . ?
O16_3 C15_3 N17_3 122.2(11) . . ?
O16_3 C15_3 C2_20 121.9(11) . . ?
N17_3 C15_3 C2_20 115.9(10) . . ?
C15_3 N17_3 C8_19 133.1(10) . . ?
C15_3 N17_3 H17_3 113.4 . . ?
C8_19 N17_3 H17_3 113.5 . . ?
O19_3 C18_3 N20_3 123.4(11) . . ?
O19_3 C18_3 C2_19 125.8(12) . . ?
N20_3 C18_3 C2_19 110.8(10) . . ?
C18_3 N20_3 C8_18 129.1(9) . . ?
C18_3 N20_3 H20_3 115.4 . . ?
C8_18 N20_3 H20_3 115.5 . . ?
O22_3 C21_3 N23_3 124.5(10) . . ?
O22_3 C21_3 C2_18 121.5(9) . . ?
N23_3 C21_3 C2_18 113.8(9) . . ?
C21_3 N23_3 C8_17 128.4(9) . . ?
C21_3 N23_3 H23_3 115.8 . . ?
C8_17 N23_3 H23_3 115.8 . . ?
O25_3 C24_3 N26_3 124.7(9) . . ?
O25_3 C24_3 C2_17 119.4(9) . . ?
N26_3 C24_3 C2_17 115.8(9) . . ?
C24_3 N26_3 C6_16 128.4(8) . . ?
C24_3 N26_3 H26_3 115.8 . . ?
C6_16 N26_3 H26_3 115.8 . . ?
C28_3 N27_3 C2_16 126.7(8) . . ?
C28_3 N27_3 H27_3 116.7 . . ?
C2_16 N27_3 H27_3 116.6 . . ?
O29_3 C28_3 N27_3 124.1(9) . . ?
O29_3 C28_3 C6_15 119.7(9) . . ?
N27_3 C28_3 C6_15 116.2(9) . . ?
O31_3 C30_3 N32_3 122.2(11) . . ?
O31_3 C30_3 C2_15 122.0(10) . . ?
N32_3 C30_3 C2_15 115.7(10) . . ?
C30_3 N32_3 C2_14 127.0(9) . . ?
C30_3 N32_3 H32_3 116.5 . . ?
C2_14 N32_3 H32_3 116.5 . . ?
C34_3 N33_3 C6_14 128.6(10) . . ?
C34_3 N33_3 H33_3 115.7 . . ?
C6_14 N33_3 H33_3 115.7 . . ?
O35_3 C34_3 N33_3 122.0(11) . . ?
O35_3 C34_3 C36_3 117.5(10) . . ?
N33_3 C34_3 C36_3 120.2(11) . . ?
C38_3 C36_3 C39_3 109.3(14) . . ?
C38_3 C36_3 C34_3 108.8(10) . . ?
C39_3 C36_3 C34_3 112.9(13) . . ?
C38_3 C36_3 C37_3 105.5(11) . . ?
C39_3 C36_3 C37_3 106.4(11) . . ?
C34_3 C36_3 C37_3 113.6(9) . . ?
C36_3 C37_3 H37A_3 109.5 . . ?
C36_3 C37_3 H37B_3 109.4 . . ?
H37A_3 C37_3 H37B_3 109.5 . . ?
C36_3 C37_3 H37C_3 109.5 . . ?
H37A_3 C37_3 H37C_3 109.5 . . ?
H37B_3 C37_3 H37C_3 109.5 . . ?
C36_3 C38_3 H38A_3 109.5 . . ?
C36_3 C38_3 H38B_3 109.5 . . ?
H38A_3 C38_3 H38B_3 109.5 . . ?
C36_3 C38_3 H38C_3 109.5 . . ?
H38A_3 C38_3 H38C_3 109.5 . . ?
H38B_3 C38_3 H38C_3 109.5 . . ?
C36_3 C39_3 H39A_3 109.5 . . ?
C36_3 C39_3 H39B_3 109.4 . . ?
H39A_3 C39_3 H39B_3 109.5 . . ?
C36_3 C39_3 H39C_3 109.5 . . ?
H39A_3 C39_3 H39C_3 109.5 . . ?
H39B_3 C39_3 H39C_3 109.5 . . ?
C6_5 N1_5 C2_5 122.7(10) . . ?
N7_2 C2_5 N1_5 111.0(10) . . ?
N7_2 C2_5 C3_5 127.3(12) . . ?
N1_5 C2_5 C3_5 121.5(12) . . ?
C2_5 C3_5 C4_5 112.7(13) . . ?
C2_5 C3_5 H3_5 123.7 . . ?
C4_5 C3_5 H3_5 123.7 . . ?
C5_5 C4_5 C3_5 125.3(12) . . ?
C5_5 C4_5 H4_5 117.3 . . ?
C3_5 C4_5 H4_5 117.3 . . ?
C4_5 C5_5 C6_5 117.4(12) . . ?
C4_5 C5_5 H5_5 121.3 . . ?
C6_5 C5_5 H5_5 121.3 . . ?
N1_5 C6_5 N8_2 114.1(11) . . ?
N1_5 C6_5 C5_5 120.2(12) . . ?
N8_2 C6_5 C5_5 125.6(12) . . ?
C2_6 N1_6 C6_6 117.1(10) . . ?
N1_6 C2_6 C3_6 124.0(12) . . ?
N1_6 C2_6 C9_2 118.2(10) . . ?
C3_6 C2_6 C9_2 117.8(11) . . ?
C4_6 C3_6 C2_6 120.0(12) . . ?
C4_6 C3_6 H3_6 120.0 . . ?
C2_6 C3_6 H3_6 120.0 . . ?
C3_6 C4_6 C5_6 117.8(10) . . ?
C3_6 C4_6 H4_6 121.1 . . ?
C5_6 C4_6 H4_6 121.1 . . ?
C6_6 C5_6 C4_6 118.3(11) . . ?
C6_6 C5_6 H5_6 120.8 . . ?
C4_6 C5_6 H5_6 120.9 . . ?
N1_6 C6_6 C5_6 122.6(11) . . ?
N1_6 C6_6 C11_2 118.4(10) . . ?
C5_6 C6_6 C11_2 118.4(11) . . ?
C6_7 N1_7 C2_7 119.5(7) . . ?
N1_7 C2_7 N14_2 114.6(7) . . ?
N1_7 C2_7 C3_7 120.8(8) . . ?
N14_2 C2_7 C3_7 124.5(8) . . ?
C4_7 C3_7 C2_7 118.9(9) . . ?
C4_7 C3_7 H3_7 120.5 . . ?
C2_7 C3_7 H3_7 120.6 . . ?
C3_7 C4_7 C5_7 120.5(9) . . ?
C3_7 C4_7 H4_7 119.8 . . ?
C5_7 C4_7 H4_7 119.7 . . ?
C6_7 C5_7 C4_7 117.3(9) . . ?
C6_7 C5_7 H5_7 121.3 . . ?
C4_7 C5_7 H5_7 121.4 . . ?
N1_7 C6_7 C5_7 122.9(8) . . ?
N1_7 C6_7 N13_2 114.7(8) . . ?
C5_7 C6_7 N13_2 122.4(9) . . ?
C2_8 N1_8 C6_8 116.8(7) . . ?
N1_8 C2_8 C3_8 124.3(7) . . ?
N1_8 C2_8 C15_2 118.0(7) . . ?
C3_8 C2_8 C15_2 117.8(7) . . ?
C4_8 C3_8 C2_8 118.6(8) . . ?
C4_8 C3_8 H3_8 120.7 . . ?
C2_8 C3_8 H3_8 120.7 . . ?
O1_28 C4_8 C3_8 124.1(8) . . ?
O1_28 C4_8 C5_8 115.7(8) . . ?
C3_8 C4_8 C5_8 120.2(7) . . ?
C4_8 C5_8 C10_8 123.0(8) . . ?
C4_8 C5_8 C6_8 116.7(7) . . ?
C10_8 C5_8 C6_8 120.2(8) . . ?
N1_8 C6_8 C7_8 120.7(7) . . ?
N1_8 C6_8 C5_8 123.1(7) . . ?
C7_8 C6_8 C5_8 116.0(8) . . ?
C8_8 C7_8 F11_8 117.1(8) . . ?
C8_8 C7_8 C6_8 125.9(8) . . ?
F11_8 C7_8 C6_8 116.9(7) . . ?
C7_8 C8_8 N17_2 120.9(8) . . ?
C7_8 C8_8 C9_8 117.0(8) . . ?
N17_2 C8_8 C9_8 122.0(8) . . ?
C8_8 C9_8 C10_8 121.1(8) . . ?
C8_8 C9_8 H9_8 119.4 . . ?
C10_8 C9_8 H9_8 119.4 . . ?
C5_8 C10_8 C9_8 119.7(8) . . ?
C5_8 C10_8 H10_8 120.2 . . ?
C9_8 C10_8 H10_8 120.2 . . ?
C2_9 N1_9 C6_9 116.6(8) . . ?
C3_9 C2_9 N1_9 125.9(8) . . ?
C3_9 C2_9 C18_2 122.6(9) . . ?
N1_9 C2_9 C18_2 111.4(8) . . ?
C2_9 C3_9 C4_9 120.1(9) . . ?
C2_9 C3_9 H3_9 119.9 . . ?
C4_9 C3_9 H3_9 119.9 . . ?
O1_23 C4_9 C5_9 117.4(9) . . ?
O1_23 C4_9 C3_9 124.7(9) . . ?
C5_9 C4_9 C3_9 117.8(8) . . ?
C4_9 C5_9 C6_9 118.9(9) . . ?
C4_9 C5_9 C10_9 125.0(9) . . ?
C6_9 C5_9 C10_9 116.1(9) . . ?
C7_9 C6_9 N1_9 121.8(9) . . ?
C7_9 C6_9 C5_9 117.7(9) . . ?
N1_9 C6_9 C5_9 120.4(9) . . ?
C6_9 C7_9 F11_9 117.7(8) . . ?
C6_9 C7_9 C8_9 125.1(9) . . ?
F11_9 C7_9 C8_9 117.1(9) . . ?
C7_9 C8_9 N20_2 119.9(9) . . ?
C7_9 C8_9 C9_9 118.3(10) . . ?
N20_2 C8_9 C9_9 121.7(9) . . ?
C10_9 C9_9 C8_9 119.3(9) . . ?
C10_9 C9_9 H9_9 120.4 . . ?
C8_9 C9_9 H9_9 120.3 . . ?
C9_9 C10_9 C5_9 123.5(9) . . ?
C9_9 C10_9 H10_9 118.3 . . ?
C5_9 C10_9 H10_9 118.3 . . ?
C2_10 N1_10 C6_10 118.0(8) . . ?
N1_10 C2_10 C3_10 125.9(9) . . ?
N1_10 C2_10 C21_2 118.7(9) . . ?
C3_10 C2_10 C21_2 115.3(9) . . ?
C4_10 C3_10 C2_10 116.0(9) . . ?
C4_10 C3_10 H3_10 122.0 . . ?
C2_10 C3_10 H3_10 122.0 . . ?
O1_24 C4_10 C3_10 122.9(10) . . ?
O1_24 C4_10 C5_10 116.0(10) . . ?
C3_10 C4_10 C5_10 121.1(9) . . ?
C4_10 C5_10 C10_10 124.1(10) . . ?
C4_10 C5_10 C6_10 117.0(9) . . ?
C10_10 C5_10 C6_10 118.7(9) . . ?
N1_10 C6_10 C7_10 119.6(9) . . ?
N1_10 C6_10 C5_10 121.9(9) . . ?
C7_10 C6_10 C5_10 118.5(9) . . ?
F11_10 C7_10 C6_10 120.6(9) . . ?
F11_10 C7_10 C8_10 118.5(9) . . ?
C6_10 C7_10 C8_10 120.9(9) . . ?
N23_2 C8_10 C9_10 124.2(9) . . ?
N23_2 C8_10 C7_10 116.9(8) . . ?
C9_10 C8_10 C7_10 118.8(10) . . ?
C10_10 C9_10 C8_10 121.9(10) . . ?
C10_10 C9_10 H9_10 119.1 . . ?
C8_10 C9_10 H9_10 119.0 . . ?
C9_10 C10_10 C5_10 121.2(9) . . ?
C9_10 C10_10 H10_10 119.4 . . ?
C5_10 C10_10 H10_10 119.4 . . ?
C2_11 N1_11 C6_11 118.4(8) . . ?
N1_11 C2_11 C3_11 122.9(10) . . ?
N1_11 C2_11 C24_2 118.6(9) . . ?
C3_11 C2_11 C24_2 118.5(9) . . ?
C4_11 C3_11 C2_11 118.9(9) . . ?
C4_11 C3_11 H3_11 120.6 . . ?
C2_11 C3_11 H3_11 120.6 . . ?
O1_25 C4_11 C3_11 124.2(11) . . ?
O1_25 C4_11 C5_11 118.2(11) . . ?
C3_11 C4_11 C5_11 117.7(10) . . ?
C6_11 C5_11 C4_11 119.3(10) . . ?
C6_11 C5_11 C10_11 120.2(10) . . ?
C4_11 C5_11 C10_11 120.5(10) . . ?
C5_11 C6_11 N1_11 122.8(9) . . ?
C5_11 C6_11 C7_11 117.9(9) . . ?
N1_11 C6_11 C7_11 119.2(8) . . ?
F11_11 C7_11 C8_11 119.4(8) . . ?
F11_11 C7_11 C6_11 118.8(8) . . ?
C8_11 C7_11 C6_11 121.6(8) . . ?
C7_11 C8_11 C9_11 120.8(9) . . ?
C7_11 C8_11 N26_2 117.9(8) . . ?
C9_11 C8_11 N26_2 121.3(9) . . ?
C10_11 C9_11 C8_11 119.4(10) . . ?
C10_11 C9_11 H9_11 120.3 . . ?
C8_11 C9_11 H9_11 120.3 . . ?
C9_11 C10_11 C5_11 120.1(9) . . ?
C9_11 C10_11 H10_11 119.9 . . ?
C5_11 C10_11 H10_11 119.9 . . ?
C6_12 N1_12 C2_12 117.0(9) . . ?
N1_12 C2_12 C3_12 124.6(10) . . ?
N1_12 C2_12 C27_2 116.5(10) . . ?
C3_12 C2_12 C27_2 119.0(11) . . ?
C4_12 C3_12 C2_12 119.2(11) . . ?
C4_12 C3_12 H3_12 120.3 . . ?
C2_12 C3_12 H3_12 120.4 . . ?
O1_26 C4_12 C3_12 127.8(10) . . ?
O1_26 C4_12 C5_12 113.1(11) . . ?
C3_12 C4_12 C5_12 119.2(10) . . ?
C10_12 C5_12 C6_12 120.4(11) . . ?
C10_12 C5_12 C4_12 124.6(11) . . ?
C6_12 C5_12 C4_12 114.9(11) . . ?
N1_12 C6_12 C7_12 118.2(9) . . ?
N1_12 C6_12 C5_12 124.8(10) . . ?
C7_12 C6_12 C5_12 117.0(10) . . ?
F11_12 C7_12 C8_12 118.3(9) . . ?
F11_12 C7_12 C6_12 119.5(10) . . ?
C8_12 C7_12 C6_12 122.1(9) . . ?
C9_12 C8_12 C7_12 118.9(10) . . ?
C9_12 C8_12 N29_2 126.2(9) . . ?
C7_12 C8_12 N29_2 114.9(8) . . ?
C10_12 C9_12 C8_12 120.3(10) . . ?
C10_12 C9_12 H9_12 119.8 . . ?
C8_12 C9_12 H9_12 119.9 . . ?
C5_12 C10_12 C9_12 121.3(10) . . ?
C5_12 C10_12 H10_12 119.3 . . ?
C9_12 C10_12 H10_12 119.4 . . ?
C2_13 N1_13 C6_13 114.8(8) . . ?
N1_13 C2_13 C3_13 128.0(10) . . ?
N1_13 C2_13 C30_2 114.9(10) . . ?
C3_13 C2_13 C30_2 117.1(10) . . ?
C2_13 C3_13 C4_13 116.2(10) . . ?
C2_13 C3_13 H3_13 121.9 . . ?
C4_13 C3_13 H3_13 121.9 . . ?
O1_27 C4_13 C3_13 124.2(11) . . ?
O1_27 C4_13 C5_13 116.5(10) . . ?
C3_13 C4_13 C5_13 119.3(10) . . ?
C10_13 C5_13 C6_13 121.4(9) . . ?
C10_13 C5_13 C4_13 122.2(9) . . ?
C6_13 C5_13 C4_13 116.3(10) . . ?
C5_13 C6_13 N1_13 125.3(9) . . ?
C5_13 C6_13 C7_13 114.2(9) . . ?
N1_13 C6_13 C7_13 120.5(9) . . ?
C8_13 C7_13 F11_13 118.4(9) . . ?
C8_13 C7_13 C6_13 126.7(9) . . ?
F11_13 C7_13 C6_13 114.8(9) . . ?
C7_13 C8_13 N32_2 118.7(9) . . ?
C7_13 C8_13 C9_13 115.6(9) . . ?
N32_2 C8_13 C9_13 125.5(10) . . ?
C10_13 C9_13 C8_13 120.9(9) . . ?
C10_13 C9_13 H9_13 119.6 . . ?
C8_13 C9_13 H9_13 119.6 . . ?
C9_13 C10_13 C5_13 121.2(9) . . ?
C9_13 C10_13 H10_13 119.4 . . ?
C5_13 C10_13 H10_13 119.4 . . ?
C6_14 N1_14 C2_14 120.2(10) . . ?
N1_14 C2_14 C3_14 121.8(11) . . ?
N1_14 C2_14 N32_3 113.9(10) . . ?
C3_14 C2_14 N32_3 124.3(11) . . ?
C2_14 C3_14 C4_14 115.2(12) . . ?
C2_14 C3_14 H3_14 122.5 . . ?
C4_14 C3_14 H3_14 122.3 . . ?
C5_14 C4_14 C3_14 123.2(12) . . ?
C5_14 C4_14 H4_14 118.3 . . ?
C3_14 C4_14 H4_14 118.4 . . ?
C4_14 C5_14 C6_14 117.2(12) . . ?
C4_14 C5_14 H5_14 121.5 . . ?
C6_14 C5_14 H5_14 121.4 . . ?
N1_14 C6_14 C5_14 122.4(11) . . ?
N1_14 C6_14 N33_3 113.9(9) . . ?
C5_14 C6_14 N33_3 123.7(11) . . ?
C6_15 N1_15 C2_15 115.0(9) . . ?
C3_15 C2_15 N1_15 126.0(11) . . ?
C3_15 C2_15 C30_3 115.8(11) . . ?
N1_15 C2_15 C30_3 117.9(10) . . ?
C2_15 C3_15 C4_15 118.3(11) . . ?
C2_15 C3_15 H3_15 120.9 . . ?
C4_15 C3_15 H3_15 120.8 . . ?
C3_15 C4_15 C5_15 119.0(10) . . ?
C3_15 C4_15 H4_15 120.5 . . ?
C5_15 C4_15 H4_15 120.5 . . ?
C6_15 C5_15 C4_15 118.5(12) . . ?
C6_15 C5_15 H5_15 120.8 . . ?
C4_15 C5_15 H5_15 120.7 . . ?
N1_15 C6_15 C5_15 122.9(10) . . ?
N1_15 C6_15 C28_3 117.7(8) . . ?
C5_15 C6_15 C28_3 119.3(11) . . ?
C6_16 N1_16 C2_16 116.0(7) . . ?
N1_16 C2_16 C3_16 124.6(8) . . ?
N1_16 C2_16 N27_3 111.2(8) . . ?
C3_16 C2_16 N27_3 124.1(8) . . ?
C2_16 C3_16 C4_16 118.1(8) . . ?
C2_16 C3_16 H3_16 120.9 . . ?
C4_16 C3_16 H3_16 120.9 . . ?
C3_16 C4_16 C5_16 119.2(9) . . ?
C3_16 C4_16 H4_16 120.4 . . ?
C5_16 C4_16 H4_16 120.4 . . ?
C6_16 C5_16 C4_16 118.9(9) . . ?
C6_16 C5_16 H5_16 120.6 . . ?
C4_16 C5_16 H5_16 120.6 . . ?
N1_16 C6_16 C5_16 123.1(8) . . ?
N1_16 C6_16 N26_3 111.3(7) . . ?
C5_16 C6_16 N26_3 125.5(8) . . ?
C2_17 N1_17 C6_17 117.0(7) . . ?
N1_17 C2_17 C3_17 126.6(9) . . ?
N1_17 C2_17 C24_3 117.9(8) . . ?
C3_17 C2_17 C24_3 115.4(9) . . ?
C4_17 C3_17 C2_17 118.3(9) . . ?
C4_17 C3_17 H3_17 120.8 . . ?
C2_17 C3_17 H3_17 120.8 . . ?
O1_29 C4_17 C3_17 129.0(10) . . ?
O1_29 C4_17 C5_17 111.3(9) . . ?
C3_17 C4_17 C5_17 119.8(8) . . ?
C10_17 C5_17 C4_17 124.8(10) . . ?
C10_17 C5_17 C6_17 119.5(9) . . ?
C4_17 C5_17 C6_17 115.6(9) . . ?
N1_17 C6_17 C7_17 123.6(8) . . ?
N1_17 C6_17 C5_17 122.6(8) . . ?
C7_17 C6_17 C5_17 113.8(9) . . ?
C8_17 C7_17 F11_17 118.7(8) . . ?
C8_17 C7_17 C6_17 126.4(9) . . ?
F11_17 C7_17 C6_17 114.9(8) . . ?
C7_17 C8_17 C9_17 117.9(10) . . ?
C7_17 C8_17 N23_3 118.8(9) . . ?
C9_17 C8_17 N23_3 123.2(9) . . ?
C10_17 C9_17 C8_17 121.3(9) . . ?
C10_17 C9_17 H9_17 119.4 . . ?
C8_17 C9_17 H9_17 119.4 . . ?
C9_17 C10_17 C5_17 120.8(9) . . ?
C9_17 C10_17 H10_17 119.6 . . ?
C5_17 C10_17 H10_17 119.6 . . ?
C2_18 N1_18 C6_18 115.4(8) . . ?
N1_18 C2_18 C3_18 127.6(10) . . ?
N1_18 C2_18 C21_3 116.3(9) . . ?
C3_18 C2_18 C21_3 115.9(10) . . ?
C4_18 C3_18 C2_18 114.8(10) . . ?
C4_18 C3_18 H3_18 122.6 . . ?
C2_18 C3_18 H3_18 122.6 . . ?
O1_30 C4_18 C3_18 122.0(10) . . ?
O1_30 C4_18 C5_18 117.2(10) . . ?
C3_18 C4_18 C5_18 120.7(9) . . ?
C6_18 C5_18 C10_18 119.4(11) . . ?
C6_18 C5_18 C4_18 117.1(10) . . ?
C10_18 C5_18 C4_18 123.3(10) . . ?
C5_18 C6_18 N1_18 124.1(10) . . ?
C5_18 C6_18 C7_18 118.2(10) . . ?
N1_18 C6_18 C7_18 117.3(8) . . ?
F11_18 C7_18 C8_18 118.8(9) . . ?
F11_18 C7_18 C6_18 119.7(9) . . ?
C8_18 C7_18 C6_18 121.4(9) . . ?
C7_18 C8_18 N20_3 121.5(9) . . ?
C7_18 C8_18 C9_18 121.8(10) . . ?
N20_3 C8_18 C9_18 116.6(10) . . ?
C10_18 C9_18 C8_18 115.2(10) . . ?
C10_18 C9_18 H9_18 122.4 . . ?
C8_18 C9_18 H9_18 122.4 . . ?
C9_18 C10_18 C5_18 123.4(10) . . ?
C9_18 C10_18 H10_18 118.2 . . ?
C5_18 C10_18 H10_18 118.3 . . ?
C2_19 N1_19 C6_19 113.6(9) . . ?
N1_19 C2_19 C3_19 127.4(11) . . ?
N1_19 C2_19 C18_3 118.6(11) . . ?
C3_19 C2_19 C18_3 113.8(12) . . ?
C2_19 C3_19 C4_19 119.3(11) . . ?
C2_19 C3_19 H3_19 120.4 . . ?
C4_19 C3_19 H3_19 120.3 . . ?
O1_31 C4_19 C5_19 119.8(14) . . ?
O1_31 C4_19 C3_19 124.8(13) . . ?
C5_19 C4_19 C3_19 115.1(11) . . ?
C10_19 C5_19 C4_19 121.0(12) . . ?
C10_19 C5_19 C6_19 121.0(11) . . ?
C4_19 C5_19 C6_19 117.9(11) . . ?
N1_19 C6_19 C5_19 126.3(10) . . ?
N1_19 C6_19 C7_19 119.7(10) . . ?
C5_19 C6_19 C7_19 113.9(10) . . ?
C8_19 C7_19 F11_19 118.8(10) . . ?
C8_19 C7_19 C6_19 126.2(10) . . ?
F11_19 C7_19 C6_19 114.9(9) . . ?
C7_19 C8_19 N17_3 120.3(10) . . ?
C7_19 C8_19 C9_19 117.5(11) . . ?
N17_3 C8_19 C9_19 122.1(10) . . ?
C10_19 C9_19 C8_19 118.8(11) . . ?
C10_19 C9_19 H9_19 120.6 . . ?
C8_19 C9_19 H9_19 120.6 . . ?
C9_19 C10_19 C5_19 122.2(11) . . ?
C9_19 C10_19 H10_19 118.9 . . ?
C5_19 C10_19 H10_19 118.9 . . ?
C2_20 N1_20 C6_20 117.1(9) . . ?
N1_20 C2_20 C3_20 127.9(11) . . ?
N1_20 C2_20 C15_3 114.6(10) . . ?
C3_20 C2_20 C15_3 117.4(11) . . ?
C2_20 C3_20 C4_20 115.4(10) . . ?
C2_20 C3_20 H3_20 122.3 . . ?
C4_20 C3_20 H3_20 122.3 . . ?
O1_32 C4_20 C5_20 116.5(11) . . ?
O1_32 C4_20 C3_20 124.2(10) . . ?
C5_20 C4_20 C3_20 119.4(10) . . ?
C4_20 C5_20 C6_20 119.2(11) . . ?
C4_20 C5_20 C10_20 122.7(10) . . ?
C6_20 C5_20 C10_20 118.0(10) . . ?
N1_20 C6_20 C7_20 121.8(10) . . ?
N1_20 C6_20 C5_20 120.8(10) . . ?
C7_20 C6_20 C5_20 117.3(10) . . ?
C8_20 C7_20 F11_20 119.7(8) . . ?
C8_20 C7_20 C6_20 123.3(9) . . ?
F11_20 C7_20 C6_20 116.9(9) . . ?
C7_20 C8_20 C9_20 119.2(10) . . ?
C7_20 C8_20 N14_3 118.3(8) . . ?
C9_20 C8_20 N14_3 122.4(10) . . ?
C10_20 C9_20 C8_20 120.2(10) . . ?
C10_20 C9_20 H9_20 119.9 . . ?
C8_20 C9_20 H9_20 119.9 . . ?
C9_20 C10_20 C5_20 121.9(9) . . ?
C9_20 C10_20 H10_20 119.1 . . ?
C5_20 C10_20 H10_20 119.1 . . ?
C2_21 N1_21 C6_21 114.0(8) . . ?
N1_21 C2_21 C3_21 127.8(9) . . ?
N1_21 C2_21 C12_3 114.3(9) . . ?
C3_21 C2_21 C12_3 117.9(9) . . ?
C2_21 C3_21 C4_21 116.2(9) . . ?
C2_21 C3_21 H3_21 121.9 . . ?
C4_21 C3_21 H3_21 121.9 . . ?
O1_33 C4_21 C3_21 124.0(10) . . ?
O1_33 C4_21 C5_21 117.0(10) . . ?
C3_21 C4_21 C5_21 119.0(9) . . ?
C6_21 C5_21 C4_21 118.3(9) . . ?
C6_21 C5_21 C10_21 119.5(9) . . ?
C4_21 C5_21 C10_21 122.2(9) . . ?
C5_21 C6_21 N1_21 124.6(9) . . ?
C5_21 C6_21 C7_21 117.3(9) . . ?
N1_21 C6_21 C7_21 118.0(9) . . ?
C8_21 C7_21 F11_21 118.1(8) . . ?
C8_21 C7_21 C6_21 122.9(8) . . ?
F11_21 C7_21 C6_21 118.9(9) . . ?
C7_21 C8_21 C9_21 120.4(9) . . ?
C7_21 C8_21 N11_3 118.6(8) . . ?
C9_21 C8_21 N11_3 121.0(8) . . ?
C10_21 C9_21 C8_21 118.6(9) . . ?
C10_21 C9_21 H9_21 120.7 . . ?
C8_21 C9_21 H9_21 120.7 . . ?
C9_21 C10_21 C5_21 121.3(9) . . ?
C9_21 C10_21 H10_21 119.3 . . ?
C5_21 C10_21 H10_21 119.4 . . ?
C2_22 N1_22 C6_22 115.0(9) . . ?
N1_22 C2_22 C3_22 126.5(11) . . ?
N1_22 C2_22 C9_3 114.9(10) . . ?
C3_22 C2_22 C9_3 118.6(11) . . ?
C4_22 C3_22 C2_22 120.5(11) . . ?
C4_22 C3_22 H3_22 119.8 . . ?
C2_22 C3_22 H3_22 119.8 . . ?
C3_22 C4_22 O1_34 127.4(11) . . ?
C3_22 C4_22 C5_22 116.2(10) . . ?
O1_34 C4_22 C5_22 116.3(11) . . ?
C6_22 C5_22 C10_22 120.5(11) . . ?
C6_22 C5_22 C4_22 118.5(11) . . ?
C10_22 C5_22 C4_22 120.9(11) . . ?
N1_22 C6_22 C5_22 123.3(11) . . ?
N1_22 C6_22 C7_22 119.4(10) . . ?
C5_22 C6_22 C7_22 117.2(11) . . ?
F11_22 C7_22 C8_22 117.1(11) . . ?
F11_22 C7_22 C6_22 117.9(10) . . ?
C8_22 C7_22 C6_22 124.7(11) . . ?
C7_22 C8_22 C9_22 118.6(11) . . ?
C7_22 C8_22 N8_3 120.8(11) . . ?
C9_22 C8_22 N8_3 120.5(11) . . ?
C10_22 C9_22 C8_22 119.3(10) . . ?
C10_22 C9_22 H9_22 120.3 . . ?
C8_22 C9_22 H9_22 120.3 . . ?
C9_22 C10_22 C5_22 119.6(11) . . ?
C9_22 C10_22 H10_22 120.2 . . ?
C5_22 C10_22 H10_22 120.2 . . ?
C4_9 O1_23 C2_23 118.1(7) . . ?
O1_23 C2_23 C3_23 105.2(8) . . ?
O1_23 C2_23 H2A_23 110.7 . . ?
C3_23 C2_23 H2A_23 110.7 . . ?
O1_23 C2_23 H2B_23 110.7 . . ?
C3_23 C2_23 H2B_23 110.7 . . ?
H2A_23 C2_23 H2B_23 108.8 . . ?
C5_23 C3_23 C2_23 113.3(9) . . ?
C5_23 C3_23 C4_23 109.6(9) . . ?
C2_23 C3_23 C4_23 108.6(9) . . ?
C5_23 C3_23 H3_23 108.4 . . ?
C2_23 C3_23 H3_23 108.4 . . ?
C4_23 C3_23 H3_23 108.4 . . ?
C3_23 C4_23 H4A_23 109.5 . . ?
C3_23 C4_23 H4B_23 109.5 . . ?
H4A_23 C4_23 H4B_23 109.5 . . ?
C3_23 C4_23 H4C_23 109.5 . . ?
H4A_23 C4_23 H4C_23 109.5 . . ?
H4B_23 C4_23 H4C_23 109.5 . . ?
C3_23 C5_23 H5A_23 109.5 . . ?
C3_23 C5_23 H5B_23 109.5 . . ?
H5A_23 C5_23 H5B_23 109.5 . . ?
C3_23 C5_23 H5C_23 109.4 . . ?
H5A_23 C5_23 H5C_23 109.5 . . ?
H5B_23 C5_23 H5C_23 109.5 . . ?
C4_10 O1_24 C2_24 119.7(9) . . ?
C3_24 C2_24 O1_24 112.6(11) . . ?
C3_24 C2_24 H2A_24 108.8 . . ?
O1_24 C2_24 H2A_24 109.0 . . ?
C3_24 C2_24 H2B_24 109.4 . . ?
O1_24 C2_24 H2B_24 109.1 . . ?
H2A_24 C2_24 H2B_24 107.8 . . ?
C4_24 C3_24 C2_24 127.8(17) . . ?
C4_24 C3_24 C5_24 121.2(16) . . ?
C2_24 C3_24 C5_24 110.5(15) . . ?
C4_24 C3_24 H3_24 92.1 . . ?
C2_24 C3_24 H3_24 92.4 . . ?
C5_24 C3_24 H3_24 92.4 . . ?
C3_24 C4_24 H4A_24 111.8 . . ?
C3_24 C4_24 H4B_24 110.9 . . ?
H4A_24 C4_24 H4B_24 107.5 . . ?
C3_24 C4_24 H4C_24 110.7 . . ?
H4A_24 C4_24 H4C_24 107.9 . . ?
H4B_24 C4_24 H4C_24 107.8 . . ?
C3_24 C5_24 H5A_24 112.0 . . ?
C3_24 C5_24 H5B_24 112.4 . . ?
H5A_24 C5_24 H5B_24 106.4 . . ?
C3_24 C5_24 H5C_24 112.7 . . ?
H5A_24 C5_24 H5C_24 106.6 . . ?
H5B_24 C5_24 H5C_24 106.3 . . ?
C4_11 O1_25 C2_25 117.7(9) . . ?
O1_25 C2_25 C3_25 102.6(11) . . ?
O1_25 C2_25 H2A_25 111.3 . . ?
C3_25 C2_25 H2A_25 111.3 . . ?
O1_25 C2_25 H2B_25 111.2 . . ?
C3_25 C2_25 H2B_25 111.2 . . ?
H2A_25 C2_25 H2B_25 109.1 . . ?
C5_25 C3_25 C2_25 103.6(12) . . ?
C5_25 C3_25 C4_25 110.7(13) . . ?
C2_25 C3_25 C4_25 109.5(14) . . ?
C5_25 C3_25 H3_25 111.0 . . ?
C2_25 C3_25 H3_25 110.9 . . ?
C4_25 C3_25 H3_25 110.9 . . ?
C3_25 C4_25 H4A_25 109.5 . . ?
C3_25 C4_25 H4B_25 109.5 . . ?
H4A_25 C4_25 H4B_25 109.5 . . ?
C3_25 C4_25 H4C_25 109.4 . . ?
H4A_25 C4_25 H4C_25 109.5 . . ?
H4B_25 C4_25 H4C_25 109.5 . . ?
C3_25 C5_25 H5A_25 109.4 . . ?
C3_25 C5_25 H5B_25 109.5 . . ?
H5A_25 C5_25 H5B_25 109.5 . . ?
C3_25 C5_25 H5C_25 109.5 . . ?
H5A_25 C5_25 H5C_25 109.5 . . ?
H5B_25 C5_25 H5C_25 109.5 . . ?
C4_12 O1_26 C2_26 115.0(9) . . ?
O1_26 C2_26 C3_26 120.3(11) . . ?
O1_26 C2_26 H2A_26 107.2 . . ?
C3_26 C2_26 H2A_26 107.2 . . ?
O1_26 C2_26 H2B_26 107.3 . . ?
C3_26 C2_26 H2B_26 107.3 . . ?
H2A_26 C2_26 H2B_26 106.9 . . ?
C4_26 C3_26 C2_26 129.0(14) . . ?
C4_26 C3_26 C5_26 90.8(16) . . ?
C2_26 C3_26 C5_26 96.8(12) . . ?
C4_26 C3_26 H3_26 111.7 . . ?
C2_26 C3_26 H3_26 111.8 . . ?
C5_26 C3_26 H3_26 111.7 . . ?
C3_26 C4_26 H4A_26 109.4 . . ?
C3_26 C4_26 H4B_26 109.5 . . ?
H4A_26 C4_26 H4B_26 109.5 . . ?
C3_26 C4_26 H4C_26 109.6 . . ?
H4A_26 C4_26 H4C_26 109.5 . . ?
H4B_26 C4_26 H4C_26 109.5 . . ?
C3_26 C5_26 H5A_26 109.6 . . ?
C3_26 C5_26 H5B_26 109.5 . . ?
H5A_26 C5_26 H5B_26 109.5 . . ?
C3_26 C5_26 H5C_26 109.4 . . ?
H5A_26 C5_26 H5C_26 109.5 . . ?
H5B_26 C5_26 H5C_26 109.5 . . ?
C4_13 O1_27 C2_27 119.1(9) . . ?
O1_27 C2_27 C3_27 108.9(10) . . ?
O1_27 C2_27 H2A_27 109.9 . . ?
C3_27 C2_27 H2A_27 109.9 . . ?
O1_27 C2_27 H2B_27 109.9 . . ?
C3_27 C2_27 H2B_27 109.9 . . ?
H2A_27 C2_27 H2B_27 108.3 . . ?
C5_27 C3_27 C2_27 113.0(11) . . ?
C5_27 C3_27 C4_27 109.9(11) . . ?
C2_27 C3_27 C4_27 107.4(12) . . ?
C5_27 C3_27 H3_27 108.9 . . ?
C2_27 C3_27 H3_27 108.8 . . ?
C4_27 C3_27 H3_27 108.8 . . ?
C3_27 C4_27 H4A_27 109.5 . . ?
C3_27 C4_27 H4B_27 109.4 . . ?
H4A_27 C4_27 H4B_27 109.5 . . ?
C3_27 C4_27 H4C_27 109.5 . . ?
H4A_27 C4_27 H4C_27 109.5 . . ?
H4B_27 C4_27 H4C_27 109.5 . . ?
C3_27 C5_27 H5A_27 109.5 . . ?
C3_27 C5_27 H5B_27 109.5 . . ?
H5A_27 C5_27 H5B_27 109.5 . . ?
C3_27 C5_27 H5C_27 109.4 . . ?
H5A_27 C5_27 H5C_27 109.5 . . ?
H5B_27 C5_27 H5C_27 109.5 . . ?
C4_8 O1_28 C2_28 120.0(6) . . ?
O1_28 C2_28 C3_28 110.4(8) . . ?
O1_28 C2_28 H2A_28 109.6 . . ?
C3_28 C2_28 H2A_28 109.5 . . ?
O1_28 C2_28 H2B_28 109.6 . . ?
C3_28 C2_28 H2B_28 109.7 . . ?
H2A_28 C2_28 H2B_28 108.1 . . ?
C4_28 C3_28 C2_28 125.5(11) . . ?
C4_28 C3_28 C5_28 124.1(12) . . ?
C2_28 C3_28 C5_28 110.2(12) . . ?
C4_28 C3_28 H3_28 91.5 . . ?
C2_28 C3_28 H3_28 91.4 . . ?
C5_28 C3_28 H3_28 91.5 . . ?
C3_28 C4_28 H4A_28 109.5 . . ?
C3_28 C4_28 H4B_28 109.4 . . ?
H4A_28 C4_28 H4B_28 109.5 . . ?
C3_28 C4_28 H4C_28 109.5 . . ?
H4A_28 C4_28 H4C_28 109.5 . . ?
H4B_28 C4_28 H4C_28 109.5 . . ?
C3_28 C5_28 H5A_28 109.4 . . ?
C3_28 C5_28 H5B_28 109.6 . . ?
H5A_28 C5_28 H5B_28 109.5 . . ?
C3_28 C5_28 H5C_28 109.5 . . ?
H5A_28 C5_28 H5C_28 109.5 . . ?
H5B_28 C5_28 H5C_28 109.5 . . ?
C4_17 O1_29 C2_29 117.8(8) . . ?
O1_29 C2_29 C3_29 107.6(9) . . ?
O1_29 C2_29 H2A_29 110.2 . . ?
C3_29 C2_29 H2A_29 110.2 . . ?
O1_29 C2_29 H2B_29 110.2 . . ?
C3_29 C2_29 H2B_29 110.2 . . ?
H2A_29 C2_29 H2B_29 108.5 . . ?
C2_29 C3_29 C5_29 109.2(9) . . ?
C2_29 C3_29 C4_29 107.0(10) . . ?
C5_29 C3_29 C4_29 113.9(12) . . ?
C2_29 C3_29 H3_29 108.9 . . ?
C5_29 C3_29 H3_29 108.9 . . ?
C4_29 C3_29 H3_29 108.9 . . ?
C3_29 C4_29 H4A_29 109.4 . . ?
C3_29 C4_29 H4B_29 109.5 . . ?
H4A_29 C4_29 H4B_29 109.5 . . ?
C3_29 C4_29 H4C_29 109.5 . . ?
H4A_29 C4_29 H4C_29 109.5 . . ?
H4B_29 C4_29 H4C_29 109.5 . . ?
C3_29 C5_29 H5A_29 109.5 . . ?
C3_29 C5_29 H5B_29 109.5 . . ?
H5A_29 C5_29 H5B_29 109.5 . . ?
C3_29 C5_29 H5C_29 109.4 . . ?
H5A_29 C5_29 H5C_29 109.5 . . ?
H5B_29 C5_29 H5C_29 109.5 . . ?
C4_18 O1_30 C2_30 122.3(8) . . ?
O1_30 C2_30 C3_30 111.2(9) . . ?
O1_30 C2_30 H2A_30 109.4 . . ?
C3_30 C2_30 H2A_30 109.4 . . ?
O1_30 C2_30 H2B_30 109.4 . . ?
C3_30 C2_30 H2B_30 109.4 . . ?
H2A_30 C2_30 H2B_30 108.0 . . ?
C4_30 C3_30 C2_30 116.2(12) . . ?
C4_30 C3_30 C5_30 114.3(12) . . ?
C2_30 C3_30 C5_30 108.1(11) . . ?
C4_30 C3_30 H3_30 105.8 . . ?
C2_30 C3_30 H3_30 105.8 . . ?
C5_30 C3_30 H3_30 105.8 . . ?
C3_30 C4_30 H4A_30 109.5 . . ?
C3_30 C4_30 H4B_30 109.5 . . ?
H4A_30 C4_30 H4B_30 109.5 . . ?
C3_30 C4_30 H4C_30 109.4 . . ?
H4A_30 C4_30 H4C_30 109.5 . . ?
H4B_30 C4_30 H4C_30 109.5 . . ?
C3_30 C5_30 H5A_30 109.4 . . ?
C3_30 C5_30 H5B_30 109.5 . . ?
H5A_30 C5_30 H5B_30 109.5 . . ?
C3_30 C5_30 H5C_30 109.5 . . ?
H5A_30 C5_30 H5C_30 109.5 . . ?
H5B_30 C5_30 H5C_30 109.5 . . ?
C4_19 O1_31 C2_31 118.7(11) . . ?
O1_31 C2_31 C3_31 107.3(13) . . ?
O1_31 C2_31 H2A_31 110.3 . . ?
C3_31 C2_31 H2A_31 110.4 . . ?
O1_31 C2_31 H2B_31 110.2 . . ?
C3_31 C2_31 H2B_31 110.1 . . ?
H2A_31 C2_31 H2B_31 108.5 . . ?
C4_31 C3_31 C2_31 125.6(14) . . ?
C4_31 C3_31 C5_31 124.2(16) . . ?
C2_31 C3_31 C5_31 109.7(16) . . ?
C4_31 C3_31 H3_31 92.2 . . ?
C2_31 C3_31 H3_31 92.2 . . ?
C5_31 C3_31 H3_31 92.4 . . ?
C3_31 C4_31 H4A_31 109.6 . . ?
C3_31 C4_31 H4B_31 109.6 . . ?
H4A_31 C4_31 H4B_31 109.5 . . ?
C3_31 C4_31 H4C_31 109.3 . . ?
H4A_31 C4_31 H4C_31 109.5 . . ?
H4B_31 C4_31 H4C_31 109.5 . . ?
C3_31 C5_31 H5A_31 109.4 . . ?
C3_31 C5_31 H5B_31 109.6 . . ?
H5A_31 C5_31 H5B_31 109.5 . . ?
C3_31 C5_31 H5C_31 109.5 . . ?
H5A_31 C5_31 H5C_31 109.5 . . ?
H5B_31 C5_31 H5C_31 109.5 . . ?
C4_20 O1_32 C2_32 117.3(9) . . ?
O1_32 C2_32 C3_32 106.0(9) . . ?
O1_32 C2_32 H2A_32 110.5 . . ?
C3_32 C2_32 H2A_32 110.5 . . ?
O1_32 C2_32 H2B_32 110.6 . . ?
C3_32 C2_32 H2B_32 110.6 . . ?
H2A_32 C2_32 H2B_32 108.7 . . ?
C5_32 C3_32 C4_32 109.0(17) . . ?
C5_32 C3_32 C2_32 106.8(13) . . ?
C4_32 C3_32 C2_32 112.6(14) . . ?
C5_32 C3_32 H3_32 109.4 . . ?
C4_32 C3_32 H3_32 109.5 . . ?
C2_32 C3_32 H3_32 109.4 . . ?
C3_32 C4_32 H4A_32 109.6 . . ?
C3_32 C4_32 H4B_32 109.4 . . ?
H4A_32 C4_32 H4B_32 109.5 . . ?
C3_32 C4_32 H4C_32 109.4 . . ?
H4A_32 C4_32 H4C_32 109.5 . . ?
H4B_32 C4_32 H4C_32 109.5 . . ?
C3_32 C5_32 H5A_32 109.4 . . ?
C3_32 C5_32 H5B_32 109.6 . . ?
H5A_32 C5_32 H5B_32 109.5 . . ?
C3_32 C5_32 H5C_32 109.5 . . ?
H5A_32 C5_32 H5C_32 109.5 . . ?
H5B_32 C5_32 H5C_32 109.5 . . ?
C4_21 O1_33 C2_33 121.8(9) . . ?
O1_33 C2_33 C3_33 106.8(12) . . ?
O1_33 C2_33 H2A_33 110.3 . . ?
C3_33 C2_33 H2A_33 110.3 . . ?
O1_33 C2_33 H2B_33 110.4 . . ?
C3_33 C2_33 H2B_33 110.4 . . ?
H2A_33 C2_33 H2B_33 108.6 . . ?
C4_33 C3_33 C2_33 112.4(18) . . ?
C4_33 C3_33 C5_33 112.2(14) . . ?
C2_33 C3_33 C5_33 106.6(17) . . ?
C4_33 C3_33 H3_33 108.5 . . ?
C2_33 C3_33 H3_33 108.6 . . ?
C5_33 C3_33 H3_33 108.5 . . ?
C3_33 C4_33 H4A_33 109.5 . . ?
C3_33 C4_33 H4B_33 109.5 . . ?
H4A_33 C4_33 H4B_33 109.5 . . ?
C3_33 C4_33 H4C_33 109.5 . . ?
H4A_33 C4_33 H4C_33 109.5 . . ?
H4B_33 C4_33 H4C_33 109.5 . . ?
C3_33 C5_33 H5A_33 109.5 . . ?
C3_33 C5_33 H5B_33 109.4 . . ?
H5A_33 C5_33 H5B_33 109.5 . . ?
C3_33 C5_33 H5C_33 109.5 . . ?
H5A_33 C5_33 H5C_33 109.5 . . ?
H5B_33 C5_33 H5C_33 109.5 . . ?
C4_22 O1_34 C2_34 119.5(9) . . ?
O1_34 C2_34 C3_34 114.8(10) . . ?
O1_34 C2_34 H2A_34 108.5 . . ?
C3_34 C2_34 H2A_34 108.6 . . ?
O1_34 C2_34 H2B_34 108.6 . . ?
C3_34 C2_34 H2B_34 108.6 . . ?
H2A_34 C2_34 H2B_34 107.5 . . ?
C2_34 C3_34 C4_34 110.4(10) . . ?
C2_34 C3_34 C5_34 110.4(11) . . ?
C4_34 C3_34 C5_34 103.7(11) . . ?
C2_34 C3_34 H3_34 110.6 . . ?
C4_34 C3_34 H3_34 110.7 . . ?
C5_34 C3_34 H3_34 110.8 . . ?
C3_34 C4_34 H4A_34 109.5 . . ?
C3_34 C4_34 H4B_34 109.5 . . ?
H4A_34 C4_34 H4B_34 109.5 . . ?
C3_34 C4_34 H4C_34 109.5 . . ?
H4A_34 C4_34 H4C_34 109.5 . . ?
H4B_34 C4_34 H4C_34 109.5 . . ?
C3_34 C5_34 H5A_34 109.4 . . ?
C3_34 C5_34 H5B_34 109.5 . . ?
H5A_34 C5_34 H5B_34 109.5 . . ?
C3_34 C5_34 H5C_34 109.5 . . ?
H5A_34 C5_34 H5C_34 109.5 . . ?
H5B_34 C5_34 H5C_34 109.5 . . ?
 
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_1 C1_1 C2_1 C3_1 0.0 . . . . ?
C1_1 C2_1 C3_1 C4_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C5_1 0.0 . . . . ?
C2_1 C3_1 C4_1 C7_1 -179.4(6) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.0 . . . . ?
C7_1 C4_1 C5_1 C6_1 179.4(6) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.0 . . . . ?
C2_1 C1_1 C6_1 C5_1 0.0 . . . . ?
C5_1 C4_1 C7_1 C14_1 -47.5(8) . . . . ?
C3_1 C4_1 C7_1 C14_1 131.9(6) . . . . ?
C5_1 C4_1 C7_1 C8_1 84.3(7) . . . . ?
C3_1 C4_1 C7_1 C8_1 -96.3(6) . . . . ?
C14_1 C7_1 C8_1 C9_1 -157.2(6) . . . . ?
C4_1 C7_1 C8_1 C9_1 72.0(7) . . . . ?
C14_1 C7_1 C8_1 C13_1 24.8(9) . . . . ?
C4_1 C7_1 C8_1 C13_1 -106.0(6) . . . . ?
C13_1 C8_1 C9_1 C10_1 0.0 . . . . ?
C7_1 C8_1 C9_1 C10_1 -178.0(6) . . . . ?
C8_1 C9_1 C10_1 C11_1 0.0 . . . . ?
C9_1 C10_1 C11_1 C12_1 0.0 . . . . ?
C10_1 C11_1 C12_1 C13_1 0.0 . . . . ?
C11_1 C12_1 C13_1 C8_1 0.0 . . . . ?
C9_1 C8_1 C13_1 C12_1 0.0 . . . . ?
C7_1 C8_1 C13_1 C12_1 178.0(6) . . . . ?
C8_1 C7_1 C14_1 C15_1 173.4(6) . . . . ?
C4_1 C7_1 C14_1 C15_1 -57.4(9) . . . . ?
C7_1 C14_1 C15_1 C16_1 -177.9(8) . . . . ?
C14_1 C15_1 C16_1 O17_1 57.5(10) . . . . ?
C15_1 C16_1 O17_1 C18_1 80.0(9) . . . . ?
C16_1 O17_1 C18_1 O19_1 7.3(12) . . . . ?
C16_1 O17_1 C18_1 N20_1 -171.5(7) . . . . ?
O19_1 C18_1 N20_1 C21_1 14.6(13) . . . . ?
O17_1 C18_1 N20_1 C21_1 -166.6(7) . . . . ?
C18_1 N20_1 C21_1 C22_1 79.6(9) . . . . ?
N20_1 C21_1 C22_1 C23_1 -179.7(7) . . . . ?
C21_1 C22_1 C23_1 C24_1 -69.4(10) . . . . ?
C22_1 C23_1 C24_1 C25_1 167.8(7) . . . . ?
C23_1 C24_1 C25_1 C26_1 177.7(8) . . . . ?
C24_1 C25_1 C26_1 C27_1 168.8(8) . . . . ?
C25_1 C26_1 C27_1 C28_1 -72.4(11) . . . . ?
C26_1 C27_1 C28_1 N29_1 -178.8(8) . . . . ?
C27_1 C28_1 N29_1 C30_1 83.3(11) . . . . ?
C28_1 N29_1 C30_1 O31_1 11.8(14) . . . . ?
C28_1 N29_1 C30_1 O32_1 -171.0(7) . . . . ?
O31_1 C30_1 O32_1 C33_1 10.7(12) . . . . ?
N29_1 C30_1 O32_1 C33_1 -166.7(7) . . . . ?
C30_1 O32_1 C33_1 C34_1 -178.8(7) . . . . ?
O32_1 C33_1 C34_1 C35_1 -60.4(10) . . . . ?
C33_1 C34_1 C35_1 C36_1 173.8(8) . . . . ?
C34_1 C35_1 C36_1 C37_1 -177.4(8) . . . . ?
C34_1 C35_1 C36_1 C43_1 53.9(12) . . . . ?
C35_1 C36_1 C37_1 C38_1 -40.9(10) . . . . ?
C43_1 C36_1 C37_1 C38_1 89.4(8) . . . . ?
C35_1 C36_1 C37_1 C42_1 138.8(7) . . . . ?
C43_1 C36_1 C37_1 C42_1 -90.9(8) . . . . ?
C42_1 C37_1 C38_1 C39_1 0.0 . . . . ?
C36_1 C37_1 C38_1 C39_1 179.7(7) . . . . ?
C37_1 C38_1 C39_1 C40_1 0.0 . . . . ?
C38_1 C39_1 C40_1 C41_1 0.0 . . . . ?
C39_1 C40_1 C41_1 C42_1 0.0 . . . . ?
C40_1 C41_1 C42_1 C37_1 0.0 . . . . ?
C38_1 C37_1 C42_1 C41_1 0.0 . . . . ?
C36_1 C37_1 C42_1 C41_1 -179.7(7) . . . . ?
C37_1 C36_1 C43_1 C44_1 -81.0(9) . . . . ?
C35_1 C36_1 C43_1 C44_1 50.1(11) . . . . ?
C37_1 C36_1 C43_1 C48_1 102.1(8) . . . . ?
C35_1 C36_1 C43_1 C48_1 -126.8(8) . . . . ?
C48_1 C43_1 C44_1 C45_1 0.0 . . . . ?
C36_1 C43_1 C44_1 C45_1 -176.8(9) . . . . ?
C43_1 C44_1 C45_1 C46_1 0.0 . . . . ?
C44_1 C45_1 C46_1 C47_1 0.0 . . . . ?
C45_1 C46_1 C47_1 C48_1 0.0 . . . . ?
C46_1 C47_1 C48_1 C43_1 0.0 . . . . ?
C44_1 C43_1 C48_1 C47_1 0.0 . . . . ?
C36_1 C43_1 C48_1 C47_1 176.9(8) . . . . ?
C2_2 C4_2 C5_2 O6_2 -121.7(11) . . . . ?
C3_2 C4_2 C5_2 O6_2 12.5(14) . . . . ?
C1_2 C4_2 C5_2 O6_2 125.5(11) . . . . ?
C2_2 C4_2 C5_2 N7_2 51.6(13) . . . . ?
C3_2 C4_2 C5_2 N7_2 -174.2(9) . . . . ?
C1_2 C4_2 C5_2 N7_2 -61.1(11) . . . . ?
O6_2 C5_2 N7_2 C2_5 4.1(15) . . . . ?
C4_2 C5_2 N7_2 C2_5 -169.1(9) . . . . ?
C6_5 N8_2 C9_2 O10_2 0.5(15) . . . . ?
C6_5 N8_2 C9_2 C2_6 179.6(8) . . . . ?
O12_2 C11_2 N13_2 C6_7 -2.0(14) . . . . ?
C6_6 C11_2 N13_2 C6_7 -176.4(7) . . . . ?
C2_7 N14_2 C15_2 O16_2 -3.9(11) . . . . ?
C2_7 N14_2 C15_2 C2_8 171.8(6) . . . . ?
C8_8 N17_2 C18_2 O19_2 2.4(14) . . . . ?
C8_8 N17_2 C18_2 C2_9 179.4(7) . . . . ?
C8_9 N20_2 C21_2 O22_2 0.8(15) . . . . ?
C8_9 N20_2 C21_2 C2_10 179.6(8) . . . . ?
C8_10 N23_2 C24_2 O25_2 -3.9(14) . . . . ?
C8_10 N23_2 C24_2 C2_11 176.5(7) . . . . ?
C8_11 N26_2 C27_2 O28_2 -5.1(14) . . . . ?
C8_11 N26_2 C27_2 C2_12 179.3(7) . . . . ?
C8_12 N29_2 C30_2 O31_2 0.1(15) . . . . ?
C8_12 N29_2 C30_2 C2_13 -178.9(7) . . . . ?
C8_13 N32_2 C33_2 O34_2 -7.6(16) . . . . ?
C8_13 N32_2 C33_2 O35_2 173.9(7) . . . . ?
O34_2 C33_2 O35_2 C36_2 -0.1(15) . . . . ?
N32_2 C33_2 O35_2 C36_2 178.4(9) . . . . ?
C33_2 O35_2 C36_2 C37_2 175.6(8) . . . . ?
C33_2 O35_2 C36_2 C39_2 -58.6(12) . . . . ?
C33_2 O35_2 C36_2 C38_2 58.2(13) . . . . ?
C3_3 C4_3 O5_3 C6_3 -177.6(11) . . . . ?
C2_3 C4_3 O5_3 C6_3 -54.4(14) . . . . ?
C1_3 C4_3 O5_3 C6_3 65.0(14) . . . . ?
C4_3 O5_3 C6_3 O7_3 -12(2) . . . . ?
C4_3 O5_3 C6_3 N8_3 175.0(9) . . . . ?
O7_3 C6_3 N8_3 C8_22 -1(2) . . . . ?
O5_3 C6_3 N8_3 C8_22 172.6(9) . . . . ?
O10_3 C9_3 N11_3 C8_21 -1.2(14) . . . . ?
C2_22 C9_3 N11_3 C8_21 -178.9(7) . . . . ?
O13_3 C12_3 N14_3 C8_20 1.6(13) . . . . ?
C2_21 C12_3 N14_3 C8_20 -175.4(7) . . . . ?
O16_3 C15_3 N17_3 C8_19 -4.8(14) . . . . ?
C2_20 C15_3 N17_3 C8_19 176.8(8) . . . . ?
O19_3 C18_3 N20_3 C8_18 -2.3(15) . . . . ?
C2_19 C18_3 N20_3 C8_18 179.5(8) . . . . ?
O22_3 C21_3 N23_3 C8_17 -4.7(15) . . . . ?
C2_18 C21_3 N23_3 C8_17 -178.9(8) . . . . ?
O25_3 C24_3 N26_3 C6_16 -6.9(13) . . . . ?
C2_17 C24_3 N26_3 C6_16 171.6(7) . . . . ?
C2_16 N27_3 C28_3 O29_3 4.3(13) . . . . ?
C2_16 N27_3 C28_3 C6_15 -177.9(7) . . . . ?
O31_3 C30_3 N32_3 C2_14 2.5(14) . . . . ?
C2_15 C30_3 N32_3 C2_14 -172.6(8) . . . . ?
C6_14 N33_3 C34_3 O35_3 5.1(18) . . . . ?
C6_14 N33_3 C34_3 C36_3 179.6(9) . . . . ?
O35_3 C34_3 C36_3 C38_3 69.6(15) . . . . ?
N33_3 C34_3 C36_3 C38_3 -105.2(12) . . . . ?
O35_3 C34_3 C36_3 C39_3 -51.9(17) . . . . ?
N33_3 C34_3 C36_3 C39_3 133.3(13) . . . . ?
O35_3 C34_3 C36_3 C37_3 -173.2(11) . . . . ?
N33_3 C34_3 C36_3 C37_3 12.0(15) . . . . ?
C5_2 N7_2 C2_5 N1_5 -178.4(8) . . . . ?
C5_2 N7_2 C2_5 C3_5 -2.9(16) . . . . ?
C6_5 N1_5 C2_5 N7_2 179.9(8) . . . . ?
C6_5 N1_5 C2_5 C3_5 4.2(14) . . . . ?
N7_2 C2_5 C3_5 C4_5 -178.5(10) . . . . ?
N1_5 C2_5 C3_5 C4_5 -3.5(15) . . . . ?
C2_5 C3_5 C4_5 C5_5 2.6(18) . . . . ?
C3_5 C4_5 C5_5 C6_5 -2.1(18) . . . . ?
C2_5 N1_5 C6_5 N8_2 -179.7(8) . . . . ?
C2_5 N1_5 C6_5 C5_5 -3.4(14) . . . . ?
C9_2 N8_2 C6_5 N1_5 177.3(8) . . . . ?
C9_2 N8_2 C6_5 C5_5 1.2(15) . . . . ?
C4_5 C5_5 C6_5 N1_5 2.2(15) . . . . ?
C4_5 C5_5 C6_5 N8_2 178.1(10) . . . . ?
C6_6 N1_6 C2_6 C3_6 2.1(13) . . . . ?
C6_6 N1_6 C2_6 C9_2 -179.3(8) . . . . ?
O10_2 C9_2 C2_6 N1_6 178.9(9) . . . . ?
N8_2 C9_2 C2_6 N1_6 -0.2(12) . . . . ?
O10_2 C9_2 C2_6 C3_6 -2.3(13) . . . . ?
N8_2 C9_2 C2_6 C3_6 178.6(8) . . . . ?
N1_6 C2_6 C3_6 C4_6 0.8(14) . . . . ?
C9_2 C2_6 C3_6 C4_6 -177.9(8) . . . . ?
C2_6 C3_6 C4_6 C5_6 -0.5(14) . . . . ?
C3_6 C4_6 C5_6 C6_6 -2.5(13) . . . . ?
C2_6 N1_6 C6_6 C5_6 -5.3(12) . . . . ?
C2_6 N1_6 C6_6 C11_2 -176.5(8) . . . . ?
C4_6 C5_6 C6_6 N1_6 5.6(13) . . . . ?
C4_6 C5_6 C6_6 C11_2 176.8(8) . . . . ?
O12_2 C11_2 C6_6 N1_6 173.3(8) . . . . ?
N13_2 C11_2 C6_6 N1_6 -12.0(12) . . . . ?
O12_2 C11_2 C6_6 C5_6 1.7(13) . . . . ?
N13_2 C11_2 C6_6 C5_6 176.4(8) . . . . ?
C6_7 N1_7 C2_7 N14_2 176.7(6) . . . . ?
C6_7 N1_7 C2_7 C3_7 -0.8(10) . . . . ?
C15_2 N14_2 C2_7 N1_7 171.6(6) . . . . ?
C15_2 N14_2 C2_7 C3_7 -11.0(11) . . . . ?
N1_7 C2_7 C3_7 C4_7 1.4(12) . . . . ?
N14_2 C2_7 C3_7 C4_7 -175.8(7) . . . . ?
C2_7 C3_7 C4_7 C5_7 -2.2(13) . . . . ?
C3_7 C4_7 C5_7 C6_7 2.3(13) . . . . ?
C2_7 N1_7 C6_7 C5_7 1.0(11) . . . . ?
C2_7 N1_7 C6_7 N13_2 178.9(6) . . . . ?
C4_7 C5_7 C6_7 N1_7 -1.7(12) . . . . ?
C4_7 C5_7 C6_7 N13_2 -179.5(7) . . . . ?
C11_2 N13_2 C6_7 N1_7 175.1(7) . . . . ?
C11_2 N13_2 C6_7 C5_7 -6.9(12) . . . . ?
C6_8 N1_8 C2_8 C3_8 1.5(10) . . . . ?
C6_8 N1_8 C2_8 C15_2 -179.5(6) . . . . ?
O16_2 C15_2 C2_8 N1_8 177.4(7) . . . . ?
N14_2 C15_2 C2_8 N1_8 1.6(9) . . . . ?
O16_2 C15_2 C2_8 C3_8 -3.5(11) . . . . ?
N14_2 C15_2 C2_8 C3_8 -179.3(6) . . . . ?
N1_8 C2_8 C3_8 C4_8 0.6(12) . . . . ?
C15_2 C2_8 C3_8 C4_8 -178.5(7) . . . . ?
C2_8 C3_8 C4_8 O1_28 179.8(7) . . . . ?
C2_8 C3_8 C4_8 C5_8 0.7(12) . . . . ?
O1_28 C4_8 C5_8 C10_8 0.6(11) . . . . ?
C3_8 C4_8 C5_8 C10_8 179.7(7) . . . . ?
O1_28 C4_8 C5_8 C6_8 177.2(6) . . . . ?
C3_8 C4_8 C5_8 C6_8 -3.6(11) . . . . ?
C2_8 N1_8 C6_8 C7_8 -179.9(7) . . . . ?
C2_8 N1_8 C6_8 C5_8 -4.8(10) . . . . ?
C4_8 C5_8 C6_8 N1_8 5.9(10) . . . . ?
C10_8 C5_8 C6_8 N1_8 -177.4(7) . . . . ?
C4_8 C5_8 C6_8 C7_8 -178.8(7) . . . . ?
C10_8 C5_8 C6_8 C7_8 -2.0(10) . . . . ?
N1_8 C6_8 C7_8 C8_8 176.0(7) . . . . ?
C5_8 C6_8 C7_8 C8_8 0.5(11) . . . . ?
N1_8 C6_8 C7_8 F11_8 -6.3(10) . . . . ?
C5_8 C6_8 C7_8 F11_8 178.2(6) . . . . ?
F11_8 C7_8 C8_8 N17_2 4.0(10) . . . . ?
C6_8 C7_8 C8_8 N17_2 -178.3(7) . . . . ?
F11_8 C7_8 C8_8 C9_8 -178.3(6) . . . . ?
C6_8 C7_8 C8_8 C9_8 -0.6(12) . . . . ?
C18_2 N17_2 C8_8 C7_8 153.5(8) . . . . ?
C18_2 N17_2 C8_8 C9_8 -24.1(13) . . . . ?
C7_8 C8_8 C9_8 C10_8 2.1(11) . . . . ?
N17_2 C8_8 C9_8 C10_8 179.9(7) . . . . ?
C4_8 C5_8 C10_8 C9_8 -179.9(7) . . . . ?
C6_8 C5_8 C10_8 C9_8 3.6(11) . . . . ?
C8_8 C9_8 C10_8 C5_8 -3.7(12) . . . . ?
C6_9 N1_9 C2_9 C3_9 0.8(12) . . . . ?
C6_9 N1_9 C2_9 C18_2 179.1(6) . . . . ?
O19_2 C18_2 C2_9 C3_9 3.1(13) . . . . ?
N17_2 C18_2 C2_9 C3_9 -174.1(8) . . . . ?
O19_2 C18_2 C2_9 N1_9 -175.3(7) . . . . ?
N17_2 C18_2 C2_9 N1_9 7.6(11) . . . . ?
N1_9 C2_9 C3_9 C4_9 -3.3(14) . . . . ?
C18_2 C2_9 C3_9 C4_9 178.7(7) . . . . ?
C2_9 C3_9 C4_9 O1_23 -178.7(8) . . . . ?
C2_9 C3_9 C4_9 C5_9 2.8(12) . . . . ?
O1_23 C4_9 C5_9 C6_9 -178.9(7) . . . . ?
C3_9 C4_9 C5_9 C6_9 -0.2(11) . . . . ?
O1_23 C4_9 C5_9 C10_9 1.8(12) . . . . ?
C3_9 C4_9 C5_9 C10_9 -179.5(8) . . . . ?
C2_9 N1_9 C6_9 C7_9 -179.2(7) . . . . ?
C2_9 N1_9 C6_9 C5_9 1.9(11) . . . . ?
C4_9 C5_9 C6_9 C7_9 178.9(8) . . . . ?
C10_9 C5_9 C6_9 C7_9 -1.7(11) . . . . ?
C4_9 C5_9 C6_9 N1_9 -2.1(11) . . . . ?
C10_9 C5_9 C6_9 N1_9 177.2(7) . . . . ?
N1_9 C6_9 C7_9 F11_9 3.9(12) . . . . ?
C5_9 C6_9 C7_9 F11_9 -177.1(7) . . . . ?
N1_9 C6_9 C7_9 C8_9 -179.3(8) . . . . ?
C5_9 C6_9 C7_9 C8_9 -0.4(13) . . . . ?
C6_9 C7_9 C8_9 N20_2 179.6(8) . . . . ?
F11_9 C7_9 C8_9 N20_2 -3.6(11) . . . . ?
C6_9 C7_9 C8_9 C9_9 2.3(13) . . . . ?
F11_9 C7_9 C8_9 C9_9 179.1(7) . . . . ?
C21_2 N20_2 C8_9 C7_9 162.7(8) . . . . ?
C21_2 N20_2 C8_9 C9_9 -20.1(13) . . . . ?
C7_9 C8_9 C9_9 C10_9 -2.0(12) . . . . ?
N20_2 C8_9 C9_9 C10_9 -179.2(8) . . . . ?
C8_9 C9_9 C10_9 C5_9 -0.2(13) . . . . ?
C4_9 C5_9 C10_9 C9_9 -178.7(8) . . . . ?
C6_9 C5_9 C10_9 C9_9 2.0(12) . . . . ?
C6_10 N1_10 C2_10 C3_10 -1.3(13) . . . . ?
C6_10 N1_10 C2_10 C21_2 -177.7(8) . . . . ?
O22_2 C21_2 C2_10 N1_10 178.4(9) . . . . ?
N20_2 C21_2 C2_10 N1_10 -0.4(12) . . . . ?
O22_2 C21_2 C2_10 C3_10 1.7(14) . . . . ?
N20_2 C21_2 C2_10 C3_10 -177.2(8) . . . . ?
N1_10 C2_10 C3_10 C4_10 3.4(15) . . . . ?
C21_2 C2_10 C3_10 C4_10 179.9(9) . . . . ?
C2_10 C3_10 C4_10 O1_24 178.6(9) . . . . ?
C2_10 C3_10 C4_10 C5_10 -4.5(14) . . . . ?
O1_24 C4_10 C5_10 C10_10 -3.2(14) . . . . ?
C3_10 C4_10 C5_10 C10_10 179.6(10) . . . . ?
O1_24 C4_10 C5_10 C6_10 -179.3(8) . . . . ?
C3_10 C4_10 C5_10 C6_10 3.6(14) . . . . ?
C2_10 N1_10 C6_10 C7_10 -177.2(8) . . . . ?
C2_10 N1_10 C6_10 C5_10 0.2(12) . . . . ?
C4_10 C5_10 C6_10 N1_10 -1.3(13) . . . . ?
C10_10 C5_10 C6_10 N1_10 -177.6(8) . . . . ?
C4_10 C5_10 C6_10 C7_10 176.1(8) . . . . ?
C10_10 C5_10 C6_10 C7_10 -0.2(12) . . . . ?
N1_10 C6_10 C7_10 F11_10 -0.9(12) . . . . ?
C5_10 C6_10 C7_10 F11_10 -178.4(7) . . . . ?
N1_10 C6_10 C7_10 C8_10 176.2(8) . . . . ?
C5_10 C6_10 C7_10 C8_10 -1.3(12) . . . . ?
C24_2 N23_2 C8_10 C9_10 -9.3(13) . . . . ?
C24_2 N23_2 C8_10 C7_10 173.4(8) . . . . ?
F11_10 C7_10 C8_10 N23_2 -3.4(11) . . . . ?
C6_10 C7_10 C8_10 N23_2 179.3(7) . . . . ?
F11_10 C7_10 C8_10 C9_10 179.1(7) . . . . ?
C6_10 C7_10 C8_10 C9_10 1.9(12) . . . . ?
N23_2 C8_10 C9_10 C10_10 -178.3(9) . . . . ?
C7_10 C8_10 C9_10 C10_10 -1.1(13) . . . . ?
C8_10 C9_10 C10_10 C5_10 -0.3(15) . . . . ?
C4_10 C5_10 C10_10 C9_10 -175.1(9) . . . . ?
C6_10 C5_10 C10_10 C9_10 1.0(14) . . . . ?
C6_11 N1_11 C2_11 C3_11 3.3(11) . . . . ?
C6_11 N1_11 C2_11 C24_2 -178.6(6) . . . . ?
O25_2 C24_2 C2_11 N1_11 -176.8(7) . . . . ?
N23_2 C24_2 C2_11 N1_11 2.9(10) . . . . ?
O25_2 C24_2 C2_11 C3_11 1.5(11) . . . . ?
N23_2 C24_2 C2_11 C3_11 -178.9(7) . . . . ?
N1_11 C2_11 C3_11 C4_11 -2.8(12) . . . . ?
C24_2 C2_11 C3_11 C4_11 179.0(7) . . . . ?
C2_11 C3_11 C4_11 O1_25 179.5(8) . . . . ?
C2_11 C3_11 C4_11 C5_11 0.1(12) . . . . ?
O1_25 C4_11 C5_11 C6_11 -177.5(7) . . . . ?
C3_11 C4_11 C5_11 C6_11 1.9(12) . . . . ?
O1_25 C4_11 C5_11 C10_11 2.2(12) . . . . ?
C3_11 C4_11 C5_11 C10_11 -178.4(7) . . . . ?
C4_11 C5_11 C6_11 N1_11 -1.6(12) . . . . ?
C10_11 C5_11 C6_11 N1_11 178.8(7) . . . . ?
C4_11 C5_11 C6_11 C7_11 -178.6(7) . . . . ?
C10_11 C5_11 C6_11 C7_11 1.7(11) . . . . ?
C2_11 N1_11 C6_11 C5_11 -1.0(11) . . . . ?
C2_11 N1_11 C6_11 C7_11 176.0(7) . . . . ?
C5_11 C6_11 C7_11 F11_11 -177.1(6) . . . . ?
N1_11 C6_11 C7_11 F11_11 5.7(10) . . . . ?
C5_11 C6_11 C7_11 C8_11 -1.7(11) . . . . ?
N1_11 C6_11 C7_11 C8_11 -178.8(7) . . . . ?
F11_11 C7_11 C8_11 C9_11 176.3(7) . . . . ?
C6_11 C7_11 C8_11 C9_11 0.9(12) . . . . ?
F11_11 C7_11 C8_11 N26_2 -5.5(10) . . . . ?
C6_11 C7_11 C8_11 N26_2 179.0(7) . . . . ?
C27_2 N26_2 C8_11 C7_11 165.9(8) . . . . ?
C27_2 N26_2 C8_11 C9_11 -16.0(13) . . . . ?
C7_11 C8_11 C9_11 C10_11 -0.2(12) . . . . ?
N26_2 C8_11 C9_11 C10_11 -178.3(7) . . . . ?
C8_11 C9_11 C10_11 C5_11 0.3(12) . . . . ?
C6_11 C5_11 C10_11 C9_11 -1.1(12) . . . . ?
C4_11 C5_11 C10_11 C9_11 179.3(8) . . . . ?
C6_12 N1_12 C2_12 C3_12 0.8(12) . . . . ?
C6_12 N1_12 C2_12 C27_2 -177.7(7) . . . . ?
O28_2 C27_2 C2_12 N1_12 175.6(8) . . . . ?
N26_2 C27_2 C2_12 N1_12 -8.8(11) . . . . ?
O28_2 C27_2 C2_12 C3_12 -3.1(13) . . . . ?
N26_2 C27_2 C2_12 C3_12 172.5(7) . . . . ?
N1_12 C2_12 C3_12 C4_12 2.4(13) . . . . ?
C27_2 C2_12 C3_12 C4_12 -179.0(8) . . . . ?
C2_12 C3_12 C4_12 O1_26 173.9(8) . . . . ?
C2_12 C3_12 C4_12 C5_12 -6.2(13) . . . . ?
O1_26 C4_12 C5_12 C10_12 3.2(12) . . . . ?
C3_12 C4_12 C5_12 C10_12 -176.7(9) . . . . ?
O1_26 C4_12 C5_12 C6_12 -173.5(7) . . . . ?
C3_12 C4_12 C5_12 C6_12 6.6(12) . . . . ?
C2_12 N1_12 C6_12 C7_12 177.7(7) . . . . ?
C2_12 N1_12 C6_12 C5_12 -0.1(11) . . . . ?
C10_12 C5_12 C6_12 N1_12 179.5(8) . . . . ?
C4_12 C5_12 C6_12 N1_12 -3.6(12) . . . . ?
C10_12 C5_12 C6_12 C7_12 1.8(12) . . . . ?
C4_12 C5_12 C6_12 C7_12 178.7(7) . . . . ?
N1_12 C6_12 C7_12 F11_12 2.6(11) . . . . ?
C5_12 C6_12 C7_12 F11_12 -179.4(7) . . . . ?
N1_12 C6_12 C7_12 C8_12 179.8(8) . . . . ?
C5_12 C6_12 C7_12 C8_12 -2.3(12) . . . . ?
F11_12 C7_12 C8_12 C9_12 178.7(7) . . . . ?
C6_12 C7_12 C8_12 C9_12 1.5(13) . . . . ?
F11_12 C7_12 C8_12 N29_2 -2.4(11) . . . . ?
C6_12 C7_12 C8_12 N29_2 -179.6(7) . . . . ?
C30_2 N29_2 C8_12 C9_12 -6.4(14) . . . . ?
C30_2 N29_2 C8_12 C7_12 174.7(8) . . . . ?
C7_12 C8_12 C9_12 C10_12 -0.1(12) . . . . ?
N29_2 C8_12 C9_12 C10_12 -178.9(8) . . . . ?
C6_12 C5_12 C10_12 C9_12 -0.5(13) . . . . ?
C4_12 C5_12 C10_12 C9_12 -177.0(8) . . . . ?
C8_12 C9_12 C10_12 C5_12 -0.4(13) . . . . ?
C6_13 N1_13 C2_13 C3_13 0.1(12) . . . . ?
C6_13 N1_13 C2_13 C30_2 178.2(7) . . . . ?
O31_2 C30_2 C2_13 N1_13 173.6(8) . . . . ?
N29_2 C30_2 C2_13 N1_13 -7.3(10) . . . . ?
O31_2 C30_2 C2_13 C3_13 -8.1(12) . . . . ?
N29_2 C30_2 C2_13 C3_13 171.0(8) . . . . ?
N1_13 C2_13 C3_13 C4_13 1.2(13) . . . . ?
C30_2 C2_13 C3_13 C4_13 -176.8(8) . . . . ?
C2_13 C3_13 C4_13 O1_27 179.1(8) . . . . ?
C2_13 C3_13 C4_13 C5_13 -1.1(12) . . . . ?
O1_27 C4_13 C5_13 C10_13 1.2(12) . . . . ?
C3_13 C4_13 C5_13 C10_13 -178.6(8) . . . . ?
O1_27 C4_13 C5_13 C6_13 179.6(7) . . . . ?
C3_13 C4_13 C5_13 C6_13 -0.3(11) . . . . ?
C10_13 C5_13 C6_13 N1_13 -179.8(8) . . . . ?
C4_13 C5_13 C6_13 N1_13 1.8(11) . . . . ?
C10_13 C5_13 C6_13 C7_13 0.7(11) . . . . ?
C4_13 C5_13 C6_13 C7_13 -177.8(7) . . . . ?
C2_13 N1_13 C6_13 C5_13 -1.7(11) . . . . ?
C2_13 N1_13 C6_13 C7_13 177.8(7) . . . . ?
C5_13 C6_13 C7_13 C8_13 0.2(12) . . . . ?
N1_13 C6_13 C7_13 C8_13 -179.3(8) . . . . ?
C5_13 C6_13 C7_13 F11_13 -177.6(6) . . . . ?
N1_13 C6_13 C7_13 F11_13 2.8(10) . . . . ?
F11_13 C7_13 C8_13 N32_2 2.5(11) . . . . ?
C6_13 C7_13 C8_13 N32_2 -175.3(7) . . . . ?
F11_13 C7_13 C8_13 C9_13 177.1(6) . . . . ?
C6_13 C7_13 C8_13 C9_13 -0.7(13) . . . . ?
C33_2 N32_2 C8_13 C7_13 -157.9(9) . . . . ?
C33_2 N32_2 C8_13 C9_13 28.0(13) . . . . ?
C7_13 C8_13 C9_13 C10_13 0.3(12) . . . . ?
N32_2 C8_13 C9_13 C10_13 174.5(8) . . . . ?
C8_13 C9_13 C10_13 C5_13 0.5(13) . . . . ?
C6_13 C5_13 C10_13 C9_13 -1.0(13) . . . . ?
C4_13 C5_13 C10_13 C9_13 177.3(8) . . . . ?
C6_14 N1_14 C2_14 C3_14 -1.5(12) . . . . ?
C6_14 N1_14 C2_14 N32_3 177.2(7) . . . . ?
C30_3 N32_3 C2_14 N1_14 174.7(8) . . . . ?
C30_3 N32_3 C2_14 C3_14 -6.7(14) . . . . ?
N1_14 C2_14 C3_14 C4_14 -0.7(13) . . . . ?
N32_3 C2_14 C3_14 C4_14 -179.2(8) . . . . ?
C2_14 C3_14 C4_14 C5_14 2.2(16) . . . . ?
C3_14 C4_14 C5_14 C6_14 -1.5(17) . . . . ?
C2_14 N1_14 C6_14 C5_14 2.3(13) . . . . ?
C2_14 N1_14 C6_14 N33_3 -179.5(7) . . . . ?
C4_14 C5_14 C6_14 N1_14 -0.8(15) . . . . ?
C4_14 C5_14 C6_14 N33_3 -178.8(10) . . . . ?
C34_3 N33_3 C6_14 N1_14 -173.6(9) . . . . ?
C34_3 N33_3 C6_14 C5_14 4.5(16) . . . . ?
C6_15 N1_15 C2_15 C3_15 -4.7(13) . . . . ?
C6_15 N1_15 C2_15 C30_3 -178.9(7) . . . . ?
O31_3 C30_3 C2_15 C3_15 5.2(13) . . . . ?
N32_3 C30_3 C2_15 C3_15 -179.7(8) . . . . ?
O31_3 C30_3 C2_15 N1_15 180.0(8) . . . . ?
N32_3 C30_3 C2_15 N1_15 -5.0(11) . . . . ?
N1_15 C2_15 C3_15 C4_15 4.1(14) . . . . ?
C30_3 C2_15 C3_15 C4_15 178.4(8) . . . . ?
C2_15 C3_15 C4_15 C5_15 0.3(13) . . . . ?
C3_15 C4_15 C5_15 C6_15 -3.6(13) . . . . ?
C2_15 N1_15 C6_15 C5_15 1.0(12) . . . . ?
C2_15 N1_15 C6_15 C28_3 -178.0(7) . . . . ?
C4_15 C5_15 C6_15 N1_15 3.0(13) . . . . ?
C4_15 C5_15 C6_15 C28_3 -178.1(8) . . . . ?
O29_3 C28_3 C6_15 N1_15 169.8(8) . . . . ?
N27_3 C28_3 C6_15 N1_15 -8.1(11) . . . . ?
O29_3 C28_3 C6_15 C5_15 -9.3(12) . . . . ?
N27_3 C28_3 C6_15 C5_15 172.9(7) . . . . ?
C6_16 N1_16 C2_16 C3_16 2.5(11) . . . . ?
C6_16 N1_16 C2_16 N27_3 -179.5(6) . . . . ?
C28_3 N27_3 C2_16 N1_16 179.5(7) . . . . ?
C28_3 N27_3 C2_16 C3_16 -2.5(12) . . . . ?
N1_16 C2_16 C3_16 C4_16 -1.4(12) . . . . ?
N27_3 C2_16 C3_16 C4_16 -179.2(8) . . . . ?
C2_16 C3_16 C4_16 C5_16 1.9(13) . . . . ?
C3_16 C4_16 C5_16 C6_16 -3.5(14) . . . . ?
C2_16 N1_16 C6_16 C5_16 -4.2(12) . . . . ?
C2_16 N1_16 C6_16 N26_3 179.3(6) . . . . ?
C4_16 C5_16 C6_16 N1_16 4.8(14) . . . . ?
C4_16 C5_16 C6_16 N26_3 -179.2(8) . . . . ?
C24_3 N26_3 C6_16 N1_16 164.5(7) . . . . ?
C24_3 N26_3 C6_16 C5_16 -11.9(14) . . . . ?
C6_17 N1_17 C2_17 C3_17 3.4(11) . . . . ?
C6_17 N1_17 C2_17 C24_3 179.5(7) . . . . ?
O25_3 C24_3 C2_17 N1_17 179.1(7) . . . . ?
N26_3 C24_3 C2_17 N1_17 0.5(10) . . . . ?
O25_3 C24_3 C2_17 C3_17 -4.4(11) . . . . ?
N26_3 C24_3 C2_17 C3_17 177.0(7) . . . . ?
N1_17 C2_17 C3_17 C4_17 -2.8(12) . . . . ?
C24_3 C2_17 C3_17 C4_17 -179.0(7) . . . . ?
C2_17 C3_17 C4_17 O1_29 -177.8(7) . . . . ?
C2_17 C3_17 C4_17 C5_17 0.3(12) . . . . ?
O1_29 C4_17 C5_17 C10_17 -4.1(11) . . . . ?
C3_17 C4_17 C5_17 C10_17 177.4(8) . . . . ?
O1_29 C4_17 C5_17 C6_17 179.6(6) . . . . ?
C3_17 C4_17 C5_17 C6_17 1.1(11) . . . . ?
C2_17 N1_17 C6_17 C7_17 176.0(7) . . . . ?
C2_17 N1_17 C6_17 C5_17 -1.5(11) . . . . ?
C10_17 C5_17 C6_17 N1_17 -177.1(7) . . . . ?
C4_17 C5_17 C6_17 N1_17 -0.6(11) . . . . ?
C10_17 C5_17 C6_17 C7_17 5.2(11) . . . . ?
C4_17 C5_17 C6_17 C7_17 -178.3(7) . . . . ?
N1_17 C6_17 C7_17 C8_17 176.6(8) . . . . ?
C5_17 C6_17 C7_17 C8_17 -5.6(12) . . . . ?
N1_17 C6_17 C7_17 F11_17 -2.3(11) . . . . ?
C5_17 C6_17 C7_17 F11_17 175.4(6) . . . . ?
F11_17 C7_17 C8_17 C9_17 -179.6(7) . . . . ?
C6_17 C7_17 C8_17 C9_17 1.5(13) . . . . ?
F11_17 C7_17 C8_17 N23_3 4.1(11) . . . . ?
C6_17 C7_17 C8_17 N23_3 -174.8(7) . . . . ?
C21_3 N23_3 C8_17 C7_17 163.5(9) . . . . ?
C21_3 N23_3 C8_17 C9_17 -12.7(13) . . . . ?
C7_17 C8_17 C9_17 C10_17 3.4(13) . . . . ?
N23_3 C8_17 C9_17 C10_17 179.6(8) . . . . ?
C8_17 C9_17 C10_17 C5_17 -3.6(13) . . . . ?
C4_17 C5_17 C10_17 C9_17 -177.1(8) . . . . ?
C6_17 C5_17 C10_17 C9_17 -0.9(12) . . . . ?
C6_18 N1_18 C2_18 C3_18 -1.4(13) . . . . ?
C6_18 N1_18 C2_18 C21_3 -176.6(7) . . . . ?
O22_3 C21_3 C2_18 N1_18 -172.4(9) . . . . ?
N23_3 C21_3 C2_18 N1_18 2.0(12) . . . . ?
O22_3 C21_3 C2_18 C3_18 11.8(13) . . . . ?
N23_3 C21_3 C2_18 C3_18 -173.8(8) . . . . ?
N1_18 C2_18 C3_18 C4_18 3.7(14) . . . . ?
C21_3 C2_18 C3_18 C4_18 178.9(8) . . . . ?
C2_18 C3_18 C4_18 O1_30 -179.0(8) . . . . ?
C2_18 C3_18 C4_18 C5_18 -2.2(13) . . . . ?
O1_30 C4_18 C5_18 C6_18 175.8(8) . . . . ?
C3_18 C4_18 C5_18 C6_18 -1.1(14) . . . . ?
O1_30 C4_18 C5_18 C10_18 0.4(14) . . . . ?
C3_18 C4_18 C5_18 C10_18 -176.5(9) . . . . ?
C10_18 C5_18 C6_18 N1_18 179.3(9) . . . . ?
C4_18 C5_18 C6_18 N1_18 3.7(13) . . . . ?
C10_18 C5_18 C6_18 C7_18 -7.9(13) . . . . ?
C4_18 C5_18 C6_18 C7_18 176.5(8) . . . . ?
C2_18 N1_18 C6_18 C5_18 -2.5(13) . . . . ?
C2_18 N1_18 C6_18 C7_18 -175.4(8) . . . . ?
C5_18 C6_18 C7_18 F11_18 -174.5(7) . . . . ?
N1_18 C6_18 C7_18 F11_18 -1.2(12) . . . . ?
C5_18 C6_18 C7_18 C8_18 6.4(13) . . . . ?
N1_18 C6_18 C7_18 C8_18 179.7(8) . . . . ?
F11_18 C7_18 C8_18 N20_3 -2.6(13) . . . . ?
C6_18 C7_18 C8_18 N20_3 176.6(8) . . . . ?
F11_18 C7_18 C8_18 C9_18 179.4(7) . . . . ?
C6_18 C7_18 C8_18 C9_18 -1.4(14) . . . . ?
C18_3 N20_3 C8_18 C7_18 160.8(9) . . . . ?
C18_3 N20_3 C8_18 C9_18 -21.1(13) . . . . ?
C7_18 C8_18 C9_18 C10_18 -1.8(14) . . . . ?
N20_3 C8_18 C9_18 C10_18 -179.8(9) . . . . ?
C8_18 C9_18 C10_18 C5_18 0.0(15) . . . . ?
C6_18 C5_18 C10_18 C9_18 5.0(15) . . . . ?
C4_18 C5_18 C10_18 C9_18 -179.8(10) . . . . ?
C6_19 N1_19 C2_19 C3_19 6.3(13) . . . . ?
C6_19 N1_19 C2_19 C18_3 -179.1(7) . . . . ?
O19_3 C18_3 C2_19 N1_19 -171.8(10) . . . . ?
N20_3 C18_3 C2_19 N1_19 6.4(11) . . . . ?
O19_3 C18_3 C2_19 C3_19 3.5(14) . . . . ?
N20_3 C18_3 C2_19 C3_19 -178.4(8) . . . . ?
N1_19 C2_19 C3_19 C4_19 -5.8(15) . . . . ?
C18_3 C2_19 C3_19 C4_19 179.4(8) . . . . ?
C2_19 C3_19 C4_19 O1_31 178.2(9) . . . . ?
C2_19 C3_19 C4_19 C5_19 4.6(14) . . . . ?
O1_31 C4_19 C5_19 C10_19 4.5(14) . . . . ?
C3_19 C4_19 C5_19 C10_19 178.5(9) . . . . ?
O1_31 C4_19 C5_19 C6_19 -178.9(8) . . . . ?
C3_19 C4_19 C5_19 C6_19 -4.9(13) . . . . ?
C2_19 N1_19 C6_19 C5_19 -6.7(13) . . . . ?
C2_19 N1_19 C6_19 C7_19 177.9(8) . . . . ?
C10_19 C5_19 C6_19 N1_19 -177.0(9) . . . . ?
C4_19 C5_19 C6_19 N1_19 6.5(13) . . . . ?
C10_19 C5_19 C6_19 C7_19 -1.4(12) . . . . ?
C4_19 C5_19 C6_19 C7_19 -177.9(8) . . . . ?
N1_19 C6_19 C7_19 C8_19 177.7(8) . . . . ?
C5_19 C6_19 C7_19 C8_19 1.8(13) . . . . ?
N1_19 C6_19 C7_19 F11_19 -5.5(11) . . . . ?
C5_19 C6_19 C7_19 F11_19 178.6(7) . . . . ?
F11_19 C7_19 C8_19 N17_3 1.8(12) . . . . ?
C6_19 C7_19 C8_19 N17_3 178.6(8) . . . . ?
F11_19 C7_19 C8_19 C9_19 178.9(7) . . . . ?
C6_19 C7_19 C8_19 C9_19 -4.3(13) . . . . ?
C15_3 N17_3 C8_19 C7_19 167.5(9) . . . . ?
C15_3 N17_3 C8_19 C9_19 -9.5(14) . . . . ?
C7_19 C8_19 C9_19 C10_19 6.7(13) . . . . ?
N17_3 C8_19 C9_19 C10_19 -176.2(9) . . . . ?
C8_19 C9_19 C10_19 C5_19 -6.8(15) . . . . ?
C4_19 C5_19 C10_19 C9_19 -179.3(10) . . . . ?
C6_19 C5_19 C10_19 C9_19 4.2(15) . . . . ?
C6_20 N1_20 C2_20 C3_20 -2.1(12) . . . . ?
C6_20 N1_20 C2_20 C15_3 -179.3(7) . . . . ?
O16_3 C15_3 C2_20 N1_20 176.4(7) . . . . ?
N17_3 C15_3 C2_20 N1_20 -5.2(11) . . . . ?
O16_3 C15_3 C2_20 C3_20 -1.1(12) . . . . ?
N17_3 C15_3 C2_20 C3_20 177.4(7) . . . . ?
N1_20 C2_20 C3_20 C4_20 0.6(13) . . . . ?
C15_3 C2_20 C3_20 C4_20 177.7(7) . . . . ?
C2_20 C3_20 C4_20 O1_32 177.7(7) . . . . ?
C2_20 C3_20 C4_20 C5_20 -2.2(12) . . . . ?
O1_32 C4_20 C5_20 C6_20 -174.7(7) . . . . ?
C3_20 C4_20 C5_20 C6_20 5.2(13) . . . . ?
O1_32 C4_20 C5_20 C10_20 2.0(13) . . . . ?
C3_20 C4_20 C5_20 C10_20 -178.1(8) . . . . ?
C2_20 N1_20 C6_20 C7_20 -179.4(7) . . . . ?
C2_20 N1_20 C6_20 C5_20 5.2(11) . . . . ?
C4_20 C5_20 C6_20 N1_20 -6.9(12) . . . . ?
C10_20 C5_20 C6_20 N1_20 176.3(7) . . . . ?
C4_20 C5_20 C6_20 C7_20 177.5(8) . . . . ?
C10_20 C5_20 C6_20 C7_20 0.6(11) . . . . ?
N1_20 C6_20 C7_20 C8_20 -178.9(8) . . . . ?
C5_20 C6_20 C7_20 C8_20 -3.3(12) . . . . ?
N1_20 C6_20 C7_20 F11_20 4.2(11) . . . . ?
C5_20 C6_20 C7_20 F11_20 179.8(7) . . . . ?
F11_20 C7_20 C8_20 C9_20 -179.5(6) . . . . ?
C6_20 C7_20 C8_20 C9_20 3.7(12) . . . . ?
F11_20 C7_20 C8_20 N14_3 -2.1(11) . . . . ?
C6_20 C7_20 C8_20 N14_3 -178.9(7) . . . . ?
C12_3 N14_3 C8_20 C7_20 166.1(8) . . . . ?
C12_3 N14_3 C8_20 C9_20 -16.6(12) . . . . ?
C7_20 C8_20 C9_20 C10_20 -1.3(12) . . . . ?
N14_3 C8_20 C9_20 C10_20 -178.6(7) . . . . ?
C8_20 C9_20 C10_20 C5_20 -1.3(13) . . . . ?
C4_20 C5_20 C10_20 C9_20 -175.1(8) . . . . ?
C6_20 C5_20 C10_20 C9_20 1.6(13) . . . . ?
C6_21 N1_21 C2_21 C3_21 -1.7(12) . . . . ?
C6_21 N1_21 C2_21 C12_3 -179.0(7) . . . . ?
O13_3 C12_3 C2_21 N1_21 173.2(7) . . . . ?
N14_3 C12_3 C2_21 N1_21 -9.6(10) . . . . ?
O13_3 C12_3 C2_21 C3_21 -4.4(12) . . . . ?
N14_3 C12_3 C2_21 C3_21 172.8(8) . . . . ?
N1_21 C2_21 C3_21 C4_21 3.7(14) . . . . ?
C12_3 C2_21 C3_21 C4_21 -179.0(8) . . . . ?
C2_21 C3_21 C4_21 O1_33 176.2(9) . . . . ?
C2_21 C3_21 C4_21 C5_21 -3.6(14) . . . . ?
O1_33 C4_21 C5_21 C6_21 -178.0(8) . . . . ?
C3_21 C4_21 C5_21 C6_21 1.9(13) . . . . ?
O1_33 C4_21 C5_21 C10_21 -1.1(13) . . . . ?
C3_21 C4_21 C5_21 C10_21 178.8(9) . . . . ?
C4_21 C5_21 C6_21 N1_21 0.2(12) . . . . ?
C10_21 C5_21 C6_21 N1_21 -176.7(7) . . . . ?
C4_21 C5_21 C6_21 C7_21 178.1(7) . . . . ?
C10_21 C5_21 C6_21 C7_21 1.1(11) . . . . ?
C2_21 N1_21 C6_21 C5_21 -0.5(11) . . . . ?
C2_21 N1_21 C6_21 C7_21 -178.3(7) . . . . ?
C5_21 C6_21 C7_21 C8_21 1.2(11) . . . . ?
N1_21 C6_21 C7_21 C8_21 179.2(7) . . . . ?
C5_21 C6_21 C7_21 F11_21 177.3(7) . . . . ?
N1_21 C6_21 C7_21 F11_21 -4.7(10) . . . . ?
F11_21 C7_21 C8_21 C9_21 -177.2(7) . . . . ?
C6_21 C7_21 C8_21 C9_21 -1.0(12) . . . . ?
F11_21 C7_21 C8_21 N11_3 0.2(10) . . . . ?
C6_21 C7_21 C8_21 N11_3 176.4(7) . . . . ?
C9_3 N11_3 C8_21 C7_21 173.6(8) . . . . ?
C9_3 N11_3 C8_21 C9_21 -9.0(12) . . . . ?
C7_21 C8_21 C9_21 C10_21 -1.5(12) . . . . ?
N11_3 C8_21 C9_21 C10_21 -178.8(7) . . . . ?
C8_21 C9_21 C10_21 C5_21 3.8(13) . . . . ?
C6_21 C5_21 C10_21 C9_21 -3.7(13) . . . . ?
C4_21 C5_21 C10_21 C9_21 179.5(8) . . . . ?
C6_22 N1_22 C2_22 C3_22 -0.6(13) . . . . ?
C6_22 N1_22 C2_22 C9_3 177.2(7) . . . . ?
O10_3 C9_3 C2_22 N1_22 179.5(8) . . . . ?
N11_3 C9_3 C2_22 N1_22 -2.7(11) . . . . ?
O10_3 C9_3 C2_22 C3_22 -2.5(12) . . . . ?
N11_3 C9_3 C2_22 C3_22 175.3(8) . . . . ?
N1_22 C2_22 C3_22 C4_22 -0.9(14) . . . . ?
C9_3 C2_22 C3_22 C4_22 -178.7(8) . . . . ?
C2_22 C3_22 C4_22 O1_34 176.2(9) . . . . ?
C2_22 C3_22 C4_22 C5_22 0.5(13) . . . . ?
C3_22 C4_22 C5_22 C6_22 1.3(13) . . . . ?
O1_34 C4_22 C5_22 C6_22 -174.9(8) . . . . ?
C3_22 C4_22 C5_22 C10_22 178.0(9) . . . . ?
O1_34 C4_22 C5_22 C10_22 1.8(13) . . . . ?
C2_22 N1_22 C6_22 C5_22 2.6(13) . . . . ?
C2_22 N1_22 C6_22 C7_22 178.4(8) . . . . ?
C10_22 C5_22 C6_22 N1_22 -179.7(9) . . . . ?
C4_22 C5_22 C6_22 N1_22 -3.0(14) . . . . ?
C10_22 C5_22 C6_22 C7_22 4.4(13) . . . . ?
C4_22 C5_22 C6_22 C7_22 -178.9(8) . . . . ?
N1_22 C6_22 C7_22 F11_22 6.3(13) . . . . ?
C5_22 C6_22 C7_22 F11_22 -177.5(8) . . . . ?
N1_22 C6_22 C7_22 C8_22 -180.0(9) . . . . ?
C5_22 C6_22 C7_22 C8_22 -3.8(14) . . . . ?
F11_22 C7_22 C8_22 C9_22 174.7(8) . . . . ?
C6_22 C7_22 C8_22 C9_22 0.9(14) . . . . ?
F11_22 C7_22 C8_22 N8_3 -1.5(13) . . . . ?
C6_22 C7_22 C8_22 N8_3 -175.3(9) . . . . ?
C6_3 N8_3 C8_22 C7_22 -159.9(12) . . . . ?
C6_3 N8_3 C8_22 C9_22 24.0(16) . . . . ?
C7_22 C8_22 C9_22 C10_22 1.4(14) . . . . ?
N8_3 C8_22 C9_22 C10_22 177.6(9) . . . . ?
C8_22 C9_22 C10_22 C5_22 -0.7(14) . . . . ?
C6_22 C5_22 C10_22 C9_22 -2.3(14) . . . . ?
C4_22 C5_22 C10_22 C9_22 -178.9(9) . . . . ?
C5_9 C4_9 O1_23 C2_23 173.0(8) . . . . ?
C3_9 C4_9 O1_23 C2_23 -5.6(12) . . . . ?
C4_9 O1_23 C2_23 C3_23 178.3(7) . . . . ?
O1_23 C2_23 C3_23 C5_23 60.2(11) . . . . ?
O1_23 C2_23 C3_23 C4_23 -177.8(9) . . . . ?
C3_10 C4_10 O1_24 C2_24 -3.2(16) . . . . ?
C5_10 C4_10 O1_24 C2_24 179.7(11) . . . . ?
C4_10 O1_24 C2_24 C3_24 -177.0(14) . . . . ?
O1_24 C2_24 C3_24 C4_24 16(3) . . . . ?
O1_24 C2_24 C3_24 C5_24 -171.7(19) . . . . ?
C3_11 C4_11 O1_25 C2_25 -8.9(13) . . . . ?
C5_11 C4_11 O1_25 C2_25 170.5(9) . . . . ?
C4_11 O1_25 C2_25 C3_25 -169.4(10) . . . . ?
O1_25 C2_25 C3_25 C5_25 -173.3(11) . . . . ?
O1_25 C2_25 C3_25 C4_25 68.6(16) . . . . ?
C3_12 C4_12 O1_26 C2_26 -10.0(14) . . . . ?
C5_12 C4_12 O1_26 C2_26 170.2(9) . . . . ?
C4_12 O1_26 C2_26 C3_26 176.9(11) . . . . ?
O1_26 C2_26 C3_26 C4_26 168.2(19) . . . . ?
O1_26 C2_26 C3_26 C5_26 71.6(15) . . . . ?
C3_13 C4_13 O1_27 C2_27 -6.6(12) . . . . ?
C5_13 C4_13 O1_27 C2_27 173.6(7) . . . . ?
C4_13 O1_27 C2_27 C3_27 -175.4(8) . . . . ?
O1_27 C2_27 C3_27 C5_27 61.6(14) . . . . ?
O1_27 C2_27 C3_27 C4_27 -177.0(9) . . . . ?
C3_8 C4_8 O1_28 C2_28 -1.1(11) . . . . ?
C5_8 C4_8 O1_28 C2_28 178.0(7) . . . . ?
C4_8 O1_28 C2_28 C3_28 -178.4(10) . . . . ?
O1_28 C2_28 C3_28 C4_28 -6(3) . . . . ?
O1_28 C2_28 C3_28 C5_28 178.5(11) . . . . ?
C3_17 C4_17 O1_29 C2_29 -3.7(13) . . . . ?
C5_17 C4_17 O1_29 C2_29 178.0(7) . . . . ?
C4_17 O1_29 C2_29 C3_29 -173.3(8) . . . . ?
O1_29 C2_29 C3_29 C5_29 62.1(13) . . . . ?
O1_29 C2_29 C3_29 C4_29 -174.3(11) . . . . ?
C3_18 C4_18 O1_30 C2_30 -14.2(14) . . . . ?
C5_18 C4_18 O1_30 C2_30 168.9(9) . . . . ?
C4_18 O1_30 C2_30 C3_30 -165.1(10) . . . . ?
O1_30 C2_30 C3_30 C4_30 54.0(15) . . . . ?
O1_30 C2_30 C3_30 C5_30 -176.0(10) . . . . ?
C5_19 C4_19 O1_31 C2_31 176.7(9) . . . . ?
C3_19 C4_19 O1_31 C2_31 3.4(15) . . . . ?
C4_19 O1_31 C2_31 C3_31 -174.8(15) . . . . ?
O1_31 C2_31 C3_31 C4_31 6(3) . . . . ?
O1_31 C2_31 C3_31 C5_31 178.2(18) . . . . ?
C5_20 C4_20 O1_32 C2_32 171.2(8) . . . . ?
C3_20 C4_20 O1_32 C2_32 -8.7(13) . . . . ?
C4_20 O1_32 C2_32 C3_32 -169.2(10) . . . . ?
O1_32 C2_32 C3_32 C5_32 -175.6(11) . . . . ?
O1_32 C2_32 C3_32 C4_32 64.8(18) . . . . ?
C3_21 C4_21 O1_33 C2_33 1.7(16) . . . . ?
C5_21 C4_21 O1_33 C2_33 -178.5(10) . . . . ?
C4_21 O1_33 C2_33 C3_33 160.0(13) . . . . ?
O1_33 C2_33 C3_33 C4_33 -64.0(18) . . . . ?
O1_33 C2_33 C3_33 C5_33 59.3(18) . . . . ?
C3_22 C4_22 O1_34 C2_34 -3.1(14) . . . . ?
C5_22 C4_22 O1_34 C2_34 172.6(8) . . . . ?
C4_22 O1_34 C2_34 C3_34 -168.5(9) . . . . ?
O1_34 C2_34 C3_34 C4_34 -56.2(14) . . . . ?
O1_34 C2_34 C3_34 C5_34 57.9(13) . . . . ?
 
_refine_diff_density_max    0.845
_refine_diff_density_min   -0.440
_refine_diff_density_rms    0.082




