# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q66b
_database_code_depnum_ccdc_archive 'CCDC 1051283'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H97 N7 O6 S'
_chemical_formula_weight         840.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   9.1475(3)
_cell_length_b                   22.3413(7)
_cell_length_c                   12.6753(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.5590(10)
_cell_angle_gamma                90
_cell_volume                     2546.55(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      69.29

_exptl_crystal_description       Irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.937
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21070
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.547
_diffrn_reflns_theta_max         69.402
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_point_group_measured_fraction_full 0.877
_reflns_number_total             8045
_reflns_number_gt                7958
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_max     0.722
_reflns_Friedel_fraction_full    0.763

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0515P)²+0.3963P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3278 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.054(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8045
_refine_ls_number_parameters     525
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S S 0.09713(5) 0.75449(2) 0.28697(3) 0.01819(11) Uani 1 1 d . . . . .
O11 O 0.15837(16) 0.70203(6) 0.23916(11) 0.0229(3) Uani 1 1 d . . . . .
O12 O 0.04204(18) 0.79842(6) 0.20017(11) 0.0261(3) Uani 1 1 d . . . . .
O13 O -0.02746(17) 0.73653(7) 0.33859(13) 0.0279(3) Uani 1 1 d . . . . .
O14 O 0.21480(17) 0.78343(7) 0.36591(12) 0.0270(3) Uani 1 1 d . . . . .
O1 O 0.03684(19) 0.72486(8) -0.15792(12) 0.0323(4) Uani 1 1 d . . . . .
O2 O 0.0001(2) 0.48848(7) -0.37977(13) 0.0325(4) Uani 1 1 d . . . . .
N1 N 0.1693(2) 0.54305(8) -0.06900(15) 0.0286(4) Uani 1 1 d . . . . .
C2 C 0.1005(2) 0.59780(10) -0.03738(18) 0.0269(4) Uani 1 1 d . . . . .
H2C H 0.0577 0.5897 0.0275 0.032 Uiso 1 1 calc R U . . .
H2D H 0.0184 0.6099 -0.0956 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2128(2) 0.64900(10) -0.01413(17) 0.0270(4) Uani 1 1 d . . . . .
H3C H 0.2937 0.6369 0.0450 0.032 Uiso 1 1 calc R U . . .
H3D H 0.2574 0.6561 -0.0785 0.032 Uiso 1 1 calc R U . . .
N4 N 0.1481(2) 0.70437(9) 0.01501(14) 0.0273(4) Uani 1 1 d . . . . .
H4N H 0.1665 0.7166 0.0821 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0587(2) 0.73775(10) -0.06119(17) 0.0250(4) Uani 1 1 d . . . . .
N6 N -0.0012(2) 0.78691(9) -0.02325(14) 0.0289(4) Uani 1 1 d . . . . .
H6N H 0.0271 0.7973 0.0444 0.035 Uiso 1 1 calc R U . . .
C7 C -0.1114(3) 0.82276(12) -0.09257(19) 0.0350(5) Uani 1 1 d . . . . .
H7A H -0.1740 0.8434 -0.0479 0.042 Uiso 1 1 calc R U . . .
H7B H -0.1767 0.7958 -0.1423 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0470(4) 0.86856(15) -0.1569(3) 0.0536(8) Uani 1 1 d . . . . .
H8A H -0.1276 0.8896 -0.2041 0.080 Uiso 1 1 calc R U . . .
H8B H 0.0170 0.8487 -0.2005 0.080 Uiso 1 1 calc R U . . .
H8C H 0.0120 0.8974 -0.1085 0.080 Uiso 1 1 calc R U . . .
C9 C 0.0564(2) 0.50220(10) -0.12608(17) 0.0267(4) Uani 1 1 d . . . . .
H9A H -0.0105 0.5248 -0.1825 0.032 Uiso 1 1 calc R U . . .
H9B H -0.0043 0.4866 -0.0751 0.032 Uiso 1 1 calc R U . . .
C10 C 0.1234(3) 0.44973(10) -0.17755(19) 0.0288(5) Uani 1 1 d . . . . .
H10A H 0.1999 0.4649 -0.2168 0.035 Uiso 1 1 calc R U . . .
H10B H 0.1728 0.4223 -0.1206 0.035 Uiso 1 1 calc R U . . .
N11 N 0.0120(2) 0.41699(8) -0.25088(15) 0.0278(4) Uani 1 1 d . . . . .
H11N H -0.0233 0.3831 -0.2306 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0380(3) 0.43861(10) -0.35130(17) 0.0257(4) Uani 1 1 d . . . . .
N13 N -0.1356(3) 0.40301(9) -0.41648(16) 0.0353(5) Uani 1 1 d . . . . .
H13N H -0.1621 0.3686 -0.3921 0.042 Uiso 1 1 calc R U . . .
C14 C -0.1968(3) 0.42066(12) -0.5252(2) 0.0384(6) Uani 1 1 d . . . . .
H14A H -0.2247 0.4635 -0.5263 0.046 Uiso 1 1 calc R U . . .
H14B H -0.2880 0.3972 -0.5514 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0869(3) 0.41087(13) -0.5992(2) 0.0445(6) Uani 1 1 d . . . . .
H15A H -0.1335 0.4213 -0.6728 0.067 Uiso 1 1 calc R U . . .
H15B H -0.0564 0.3688 -0.5964 0.067 Uiso 1 1 calc R U . . .
H15C H 0.0006 0.4362 -0.5764 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2576(4) 0.51347(13) 0.0246(2) 0.0497(7) Uani 1 1 d . . . . .
H16A H 0.3289 0.5421 0.0638 0.075 Uiso 1 1 calc R U . . .
H16B H 0.3116 0.4796 0.0008 0.075 Uiso 1 1 calc R U . . .
H16C H 0.1916 0.4989 0.0717 0.075 Uiso 1 1 calc R U . . .
N21 N 0.43353(19) 0.27911(8) -0.21985(13) 0.0211(3) Uani 1 1 d . . . . .
C21 C 0.3361(2) 0.32018(9) -0.29918(17) 0.0236(4) Uani 1 1 d . . . . .
H21A H 0.2515 0.2965 -0.3379 0.028 Uiso 1 1 calc R U . . .
H21B H 0.2948 0.3517 -0.2582 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4136(2) 0.35025(9) -0.38144(17) 0.0246(4) Uani 1 1 d . . . . .
H22A H 0.4632 0.3197 -0.4192 0.029 Uiso 1 1 calc R U . . .
H22B H 0.4902 0.3784 -0.3451 0.029 Uiso 1 1 calc R U . . .
C23 C 0.2976(3) 0.38425(10) -0.46218(18) 0.0287(5) Uani 1 1 d . . . . .
H23A H 0.2182 0.3562 -0.4946 0.034 Uiso 1 1 calc R U . . .
H23B H 0.2517 0.4157 -0.4240 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3659(3) 0.41301(11) -0.55097(19) 0.0332(5) Uani 1 1 d . . . . .
H24A H 0.2888 0.4348 -0.6000 0.050 Uiso 1 1 calc R U . . .
H24B H 0.4082 0.3818 -0.5907 0.050 Uiso 1 1 calc R U . . .
H24C H 0.4445 0.4409 -0.5192 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4891(2) 0.22608(9) -0.27698(16) 0.0223(4) Uani 1 1 d . . . . .
H25A H 0.5433 0.2414 -0.3322 0.027 Uiso 1 1 calc R U . . .
H25B H 0.5606 0.2030 -0.2243 0.027 Uiso 1 1 calc R U . . .
C26 C 0.3670(2) 0.18404(10) -0.33049(17) 0.0246(4) Uani 1 1 d . . . . .
H26A H 0.2994 0.2058 -0.3877 0.029 Uiso 1 1 calc R U . . .
H26B H 0.3081 0.1703 -0.2769 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4320(2) 0.13005(10) -0.37877(17) 0.0263(4) Uani 1 1 d . . . . .
H27A H 0.3497 0.1067 -0.4213 0.032 Uiso 1 1 calc R U . . .
H27B H 0.4960 0.1444 -0.4287 0.032 Uiso 1 1 calc R U . . .
C28 C 0.5232(3) 0.08875(11) -0.2964(2) 0.0349(5) Uani 1 1 d . . . . .
H28A H 0.5501 0.0526 -0.3323 0.052 Uiso 1 1 calc R U . . .
H28B H 0.4643 0.0776 -0.2422 0.052 Uiso 1 1 calc R U . . .
H28C H 0.6137 0.1095 -0.2617 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5723(2) 0.31137(9) -0.16267(17) 0.0228(4) Uani 1 1 d . . . . .
H29A H 0.6279 0.2839 -0.1084 0.027 Uiso 1 1 calc R U . . .
H29B H 0.6365 0.3199 -0.2158 0.027 Uiso 1 1 calc R U . . .
C30 C 0.5459(2) 0.36969(10) -0.10710(17) 0.0256(4) Uani 1 1 d . . . . .
H30A H 0.4860 0.3619 -0.0510 0.031 Uiso 1 1 calc R U . . .
H30B H 0.4901 0.3979 -0.1599 0.031 Uiso 1 1 calc R U . . .
C31 C 0.6953(3) 0.39746(10) -0.05619(19) 0.0291(5) Uani 1 1 d . . . . .
H31A H 0.7517 0.3686 -0.0051 0.035 Uiso 1 1 calc R U . . .
H31B H 0.7541 0.4056 -0.1129 0.035 Uiso 1 1 calc R U . . .
C32 C 0.6755(3) 0.45560(11) 0.0028(2) 0.0356(5) Uani 1 1 d . . . . .
H32A H 0.7733 0.4725 0.0323 0.053 Uiso 1 1 calc R U . . .
H32B H 0.6215 0.4474 0.0612 0.053 Uiso 1 1 calc R U . . .
H32C H 0.6190 0.4842 -0.0474 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3358(2) 0.25809(10) -0.14115(16) 0.0232(4) Uani 1 1 d . . . . .
H33A H 0.3140 0.2929 -0.0982 0.028 Uiso 1 1 calc R U . . .
H33B H 0.2401 0.2436 -0.1828 0.028 Uiso 1 1 calc R U . . .
C34 C 0.4032(2) 0.20865(10) -0.06461(17) 0.0246(4) Uani 1 1 d . . . . .
H34A H 0.4925 0.2241 -0.0161 0.030 Uiso 1 1 calc R U . . .
H34B H 0.4344 0.1750 -0.1062 0.030 Uiso 1 1 calc R U . . .
C35 C 0.2909(3) 0.18639(11) 0.00163(19) 0.0314(5) Uani 1 1 d . . . . .
H35A H 0.2693 0.2190 0.0495 0.038 Uiso 1 1 calc R U . . .
H35B H 0.1970 0.1760 -0.0472 0.038 Uiso 1 1 calc R U . . .
C36 C 0.3467(3) 0.13214(12) 0.0688(2) 0.0369(5) Uani 1 1 d . . . . .
H36A H 0.2742 0.1211 0.1136 0.055 Uiso 1 1 calc R U . . .
H36B H 0.4421 0.1416 0.1149 0.055 Uiso 1 1 calc R U . . .
H36C H 0.3599 0.0986 0.0215 0.055 Uiso 1 1 calc R U . . .
C56 C -0.2999(3) 0.74051(12) 0.6271(2) 0.0358(5) Uani 1 1 d . . . . .
H56A H -0.3866 0.7335 0.6607 0.054 Uiso 1 1 calc R U . . .
H56B H -0.3331 0.7498 0.5509 0.054 Uiso 1 1 calc R U . . .
H56C H -0.2422 0.7742 0.6625 0.054 Uiso 1 1 calc R U . . .
C55 C -0.2039(2) 0.68497(10) 0.63786(17) 0.0260(4) Uani 1 1 d . . . . .
H55A H -0.2617 0.6515 0.5996 0.031 Uiso 1 1 calc R U . . .
H55B H -0.1774 0.6740 0.7146 0.031 Uiso 1 1 calc R U . . .
N41 N 0.18162(19) 0.63614(7) 0.58086(13) 0.0196(3) Uani 1 1 d . . . . .
C41 C 0.2601(2) 0.69626(9) 0.59135(16) 0.0204(4) Uani 1 1 d . . . . .
H41A H 0.1935 0.7263 0.5499 0.025 Uiso 1 1 calc R U . . .
H41B H 0.3499 0.6932 0.5583 0.025 Uiso 1 1 calc R U . . .
C42 C 0.3066(2) 0.71898(9) 0.70551(17) 0.0233(4) Uani 1 1 d . . . . .
H42A H 0.3971 0.6976 0.7410 0.028 Uiso 1 1 calc R U . . .
H42B H 0.2264 0.7110 0.7466 0.028 Uiso 1 1 calc R U . . .
C43 C 0.3377(3) 0.78627(10) 0.70470(19) 0.0284(5) Uani 1 1 d . . . . .
H43A H 0.4069 0.7945 0.6549 0.034 Uiso 1 1 calc R U . . .
H43B H 0.2436 0.8078 0.6778 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4048(3) 0.80981(12) 0.8155(2) 0.0428(6) Uani 1 1 d . . . . .
H44A H 0.4196 0.8532 0.8118 0.064 Uiso 1 1 calc R U . . .
H44B H 0.5006 0.7902 0.8408 0.064 Uiso 1 1 calc R U . . .
H44C H 0.3373 0.8012 0.8654 0.064 Uiso 1 1 calc R U . . .
C45 C 0.2724(2) 0.58805(9) 0.64754(16) 0.0215(4) Uani 1 1 d . . . . .
H45A H 0.2821 0.5991 0.7241 0.026 Uiso 1 1 calc R U . . .
H45B H 0.2156 0.5501 0.6370 0.026 Uiso 1 1 calc R U . . .
C46 C 0.4267(2) 0.57640(9) 0.62464(17) 0.0242(4) Uani 1 1 d . . . . .
H46A H 0.4878 0.6131 0.6381 0.029 Uiso 1 1 calc R U . . .
H46B H 0.4204 0.5648 0.5486 0.029 Uiso 1 1 calc R U . . .
C47 C 0.4983(2) 0.52590(10) 0.69806(17) 0.0261(4) Uani 1 1 d . . . . .
H47A H 0.4936 0.5361 0.7734 0.031 Uiso 1 1 calc R U . . .
H47B H 0.4408 0.4886 0.6796 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6597(3) 0.51498(12) 0.6886(2) 0.0358(5) Uani 1 1 d . . . . .
H48A H 0.6990 0.4811 0.7342 0.054 Uiso 1 1 calc R U . . .
H48B H 0.7186 0.5509 0.7117 0.054 Uiso 1 1 calc R U . . .
H48C H 0.6654 0.5060 0.6138 0.054 Uiso 1 1 calc R U . . .
C49 C 0.1514(2) 0.62194(9) 0.46069(16) 0.0214(4) Uani 1 1 d . . . . .
H49A H 0.0733 0.6495 0.4247 0.026 Uiso 1 1 calc R U . . .
H49B H 0.2430 0.6305 0.4322 0.026 Uiso 1 1 calc R U . . .
C50 C 0.1029(3) 0.55811(10) 0.42985(17) 0.0273(5) Uani 1 1 d . . . . .
H50A H 0.0146 0.5478 0.4611 0.033 Uiso 1 1 calc R U . . .
H50B H 0.1838 0.5300 0.4591 0.033 Uiso 1 1 calc R U . . .
C51 C 0.0653(3) 0.55188(10) 0.30729(17) 0.0277(4) Uani 1 1 d . . . . .
H51A H 0.1451 0.5709 0.2758 0.033 Uiso 1 1 calc R U . . .
H51B H 0.0631 0.5089 0.2884 0.033 Uiso 1 1 calc R U . . .
C52 C -0.0826(3) 0.57991(11) 0.25787(19) 0.0332(5) Uani 1 1 d . . . . .
H52A H -0.1046 0.5712 0.1808 0.050 Uiso 1 1 calc R U . . .
H52B H -0.0774 0.6233 0.2688 0.050 Uiso 1 1 calc R U . . .
H52C H -0.1614 0.5633 0.2921 0.050 Uiso 1 1 calc R U . . .
C53 C 0.0365(2) 0.63881(9) 0.62376(16) 0.0214(4) Uani 1 1 d . . . . .
H53A H -0.0225 0.6027 0.5986 0.026 Uiso 1 1 calc R U . . .
H53B H 0.0609 0.6368 0.7031 0.026 Uiso 1 1 calc R U . . .
C54 C -0.0608(2) 0.69340(10) 0.59273(16) 0.0228(4) Uani 1 1 d . . . . .
H54A H -0.0846 0.6974 0.5137 0.027 Uiso 1 1 calc R U . . .
H54B H -0.0083 0.7301 0.6229 0.027 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
S O13 1.4702(15) . ?
S O11 1.4762(15) . ?
S O14 1.4775(15) . ?
S O12 1.4915(15) . ?
O1 C5 1.239(3) . ?
O2 C12 1.241(3) . ?
N1 C16 1.464(3) . ?
N1 C2 1.465(3) . ?
N1 C9 1.466(3) . ?
C2 C3 1.529(3) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 N4 1.448(3) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
N4 C5 1.367(3) . ?
N4 H4N 0.8800 . ?
C5 N6 1.354(3) . ?
N6 C7 1.451(3) . ?
N6 H6N 0.8800 . ?
C7 C8 1.496(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.524(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N11 1.446(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N11 C12 1.360(3) . ?
N11 H11N 0.8800 . ?
C12 N13 1.357(3) . ?
N13 C14 1.444(3) . ?
N13 H13N 0.8800 . ?
C14 C15 1.511(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N21 C21 1.523(3) . ?
N21 C29 1.523(3) . ?
N21 C25 1.524(3) . ?
N21 C33 1.530(2) . ?
C21 C22 1.520(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.533(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.520(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.522(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.531(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.526(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.524(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.524(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.515(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C56 C55 1.512(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 C54 1.533(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N41 C45 1.517(2) . ?
N41 C41 1.517(3) . ?
N41 C53 1.525(3) . ?
N41 C49 1.531(3) . ?
C41 C42 1.519(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.530(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.520(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.515(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.531(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.523(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.523(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.535(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.518(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.519(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

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
O13 S O11 110.45(9) . . ?
O13 S O14 110.24(9) . . ?
O11 S O14 109.96(9) . . ?
O13 S O12 108.86(9) . . ?
O11 S O12 108.79(8) . . ?
O14 S O12 108.50(9) . . ?
C16 N1 C2 110.87(19) . . ?
C16 N1 C9 110.68(19) . . ?
C2 N1 C9 110.82(17) . . ?
N1 C2 C3 111.73(18) . . ?
N1 C2 H2C 109.3 . . ?
C3 C2 H2C 109.3 . . ?
N1 C2 H2D 109.3 . . ?
C3 C2 H2D 109.3 . . ?
H2C C2 H2D 107.9 . . ?
N4 C3 C2 113.38(18) . . ?
N4 C3 H3C 108.9 . . ?
C2 C3 H3C 108.9 . . ?
N4 C3 H3D 108.9 . . ?
C2 C3 H3D 108.9 . . ?
H3C C3 H3D 107.7 . . ?
C5 N4 C3 120.35(17) . . ?
C5 N4 H4N 119.8 . . ?
C3 N4 H4N 119.8 . . ?
O1 C5 N6 122.5(2) . . ?
O1 C5 N4 122.6(2) . . ?
N6 C5 N4 114.84(18) . . ?
C5 N6 C7 120.93(18) . . ?
C5 N6 H6N 119.5 . . ?
C7 N6 H6N 119.5 . . ?
N6 C7 C8 114.1(2) . . ?
N6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 112.80(18) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N11 C10 C9 111.90(19) . . ?
N11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 N11 C10 119.92(18) . . ?
C12 N11 H11N 120.0 . . ?
C10 N11 H11N 120.0 . . ?
O2 C12 N13 122.5(2) . . ?
O2 C12 N11 121.8(2) . . ?
N13 C12 N11 115.64(19) . . ?
C12 N13 C14 121.2(2) . . ?
C12 N13 H13N 119.4 . . ?
C14 N13 H13N 119.4 . . ?
N13 C14 C15 111.5(2) . . ?
N13 C14 H14A 109.3 . . ?
C15 C14 H14A 109.3 . . ?
N13 C14 H14B 109.3 . . ?
C15 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 N21 C29 111.41(16) . . ?
C21 N21 C25 111.13(15) . . ?
C29 N21 C25 105.82(15) . . ?
C21 N21 C33 105.93(15) . . ?
C29 N21 C33 111.75(15) . . ?
C25 N21 C33 110.90(16) . . ?
C22 C21 N21 115.42(17) . . ?
C22 C21 H21A 108.4 . . ?
N21 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N21 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 C23 108.93(17) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 112.01(19) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N21 114.24(16) . . ?
C26 C25 H25A 108.7 . . ?
N21 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N21 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 C27 111.06(17) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C26 114.20(18) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N21 115.88(17) . . ?
C30 C29 H29A 108.3 . . ?
N21 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
N21 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 C31 109.70(18) . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C30 112.0(2) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N21 114.90(16) . . ?
C34 C33 H33A 108.5 . . ?
N21 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
N21 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 C35 110.63(17) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 112.3(2) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C56 C55 C54 112.76(18) . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C45 N41 C41 112.10(15) . . ?
C45 N41 C53 104.61(15) . . ?
C41 N41 C53 111.29(15) . . ?
C45 N41 C49 112.83(15) . . ?
C41 N41 C49 105.48(15) . . ?
C53 N41 C49 110.67(15) . . ?
N41 C41 C42 115.12(16) . . ?
N41 C41 H41A 108.5 . . ?
C42 C41 H41A 108.5 . . ?
N41 C41 H41B 108.5 . . ?
C42 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 C43 109.99(18) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 112.2(2) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N41 116.68(16) . . ?
C46 C45 H45A 108.1 . . ?
N41 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
N41 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C45 C46 C47 108.64(17) . . ?
C45 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
C45 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.3 . . ?
C48 C47 C46 112.51(19) . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N41 116.13(16) . . ?
C50 C49 H49A 108.3 . . ?
N41 C49 H49A 108.3 . . ?
C50 C49 H49B 108.3 . . ?
N41 C49 H49B 108.3 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 C51 110.21(18) . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 113.46(19) . . ?
C52 C51 H51A 108.9 . . ?
C50 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N41 116.51(17) . . ?
C54 C53 H53A 108.2 . . ?
N41 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
N41 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C53 C54 C55 107.75(17) . . ?
C53 C54 H54A 110.2 . . ?
C55 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?

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
C16 N1 C2 C3 76.6(3) . . . . ?
C9 N1 C2 C3 -160.12(18) . . . . ?
N1 C2 C3 N4 178.65(18) . . . . ?
C2 C3 N4 C5 -73.7(2) . . . . ?
C3 N4 C5 O1 -4.9(3) . . . . ?
C3 N4 C5 N6 176.77(19) . . . . ?
O1 C5 N6 C7 8.7(3) . . . . ?
N4 C5 N6 C7 -172.9(2) . . . . ?
C5 N6 C7 C8 -84.6(3) . . . . ?
C16 N1 C9 C10 -66.6(3) . . . . ?
C2 N1 C9 C10 170.00(18) . . . . ?
N1 C9 C10 N11 -168.28(18) . . . . ?
C9 C10 N11 C12 79.2(3) . . . . ?
C10 N11 C12 O2 -6.0(3) . . . . ?
C10 N11 C12 N13 176.1(2) . . . . ?
O2 C12 N13 C14 2.3(4) . . . . ?
N11 C12 N13 C14 -179.8(2) . . . . ?
C12 N13 C14 C15 78.0(3) . . . . ?
C29 N21 C21 C22 54.2(2) . . . . ?
C25 N21 C21 C22 -63.6(2) . . . . ?
C33 N21 C21 C22 175.90(17) . . . . ?
N21 C21 C22 C23 173.87(17) . . . . ?
C21 C22 C23 C24 -177.01(19) . . . . ?
C21 N21 C25 C26 -64.7(2) . . . . ?
C29 N21 C25 C26 174.22(16) . . . . ?
C33 N21 C25 C26 52.9(2) . . . . ?
N21 C25 C26 C27 -175.94(17) . . . . ?
C25 C26 C27 C28 66.2(2) . . . . ?
C21 N21 C29 C30 53.9(2) . . . . ?
C25 N21 C29 C30 174.84(17) . . . . ?
C33 N21 C29 C30 -64.3(2) . . . . ?
N21 C29 C30 C31 -178.50(17) . . . . ?
C29 C30 C31 C32 -178.86(19) . . . . ?
C21 N21 C33 C34 170.88(17) . . . . ?
C29 N21 C33 C34 -67.6(2) . . . . ?
C25 N21 C33 C34 50.2(2) . . . . ?
N21 C33 C34 C35 -173.84(17) . . . . ?
C33 C34 C35 C36 172.95(19) . . . . ?
C45 N41 C41 C42 -54.9(2) . . . . ?
C53 N41 C41 C42 61.9(2) . . . . ?
C49 N41 C41 C42 -178.03(17) . . . . ?
N41 C41 C42 C43 -162.03(17) . . . . ?
C41 C42 C43 C44 -172.2(2) . . . . ?
C41 N41 C45 C46 -57.7(2) . . . . ?
C53 N41 C45 C46 -178.38(17) . . . . ?
C49 N41 C45 C46 61.3(2) . . . . ?
N41 C45 C46 C47 -178.88(17) . . . . ?
C45 C46 C47 C48 -174.47(19) . . . . ?
C45 N41 C49 C50 44.8(2) . . . . ?
C41 N41 C49 C50 167.49(17) . . . . ?
C53 N41 C49 C50 -72.0(2) . . . . ?
N41 C49 C50 C51 175.63(17) . . . . ?
C49 C50 C51 C52 -75.1(2) . . . . ?
C45 N41 C53 C54 164.79(17) . . . . ?
C41 N41 C53 C54 43.5(2) . . . . ?
C49 N41 C53 C54 -73.4(2) . . . . ?
N41 C53 C54 C55 176.42(16) . . . . ?
C56 C55 C54 C53 171.19(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4N S 0.88 2.91 3.7340(18) 156.8 .
N4 H4N O11 0.88 2.03 2.826(2) 149.6 .
N6 H6N O12 0.88 1.95 2.799(2) 160.3 .
C9 H9A O2 0.99 2.65 3.177(3) 113.7 .
N11 H11N S 0.88 3.01 3.7710(18) 146.2 2_545
N11 H11N O12 0.88 1.94 2.791(2) 160.9 2_545
N13 H13N S 0.88 2.89 3.690(2) 152.6 2_545
N13 H13N O14 0.88 2.00 2.871(3) 168.0 2_545
C21 H21A O13 0.99 2.45 3.346(3) 150.7 2_545
C25 H25A O14 0.99 2.51 3.372(3) 145.1 2_645
C25 H25B O11 0.99 2.61 3.217(3) 119.6 2_645
C33 H33B O13 0.99 2.51 3.445(3) 157.2 2_545
C42 H42B O1 0.99 2.31 3.266(3) 162.0 1_556
C45 H45B O2 0.99 2.38 3.310(3) 155.8 1_556
C49 H49A S 0.99 2.95 3.669(2) 129.9 .
C49 H49A O13 0.99 2.33 3.271(2) 157.6 .
C50 H50A O2 0.99 2.44 3.156(3) 129.0 1_556
C53 H53A O2 0.99 2.57 3.375(3) 138.2 1_556
C54 H54A O13 0.99 2.53 3.429(2) 151.4 .

_refine_diff_density_max         0.501
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.036

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q72b5
_database_code_depnum_ccdc_archive 'CCDC 1051284'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H107.75 N10 O8.50 S'
_chemical_formula_weight         1089.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   22.1618(9)
_cell_length_b                   23.5118(9)
_cell_length_c                   26.7043(11)
_cell_angle_alpha                95.763(2)
_cell_angle_beta                 102.319(2)
_cell_angle_gamma                108.227(2)
_cell_volume                     12700.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      57.81

_exptl_crystal_description       Irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             4782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65391
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.011
_diffrn_reflns_theta_max         70.282
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             65391
_reflns_number_gt                49256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1892P)²+23.5573P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         65391
_refine_ls_number_parameters     2788
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.1141
_refine_ls_wR_factor_ref         0.3477
_refine_ls_wR_factor_gt          0.3157
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.74309(9) 0.25192(10) 0.50220(8) 0.0284(6) Uani 0.827(10) 1 d . . P A 1
O11A O 0.7678(2) 0.2242(2) 0.46275(19) 0.0391(13) Uani 0.827(10) 1 d . . P A 1
O12A O 0.6708(4) 0.2337(5) 0.4832(4) 0.050(3) Uani 0.827(10) 1 d . . P A 1
O13A O 0.7730(2) 0.3193(2) 0.50789(18) 0.0312(11) Uani 0.827(10) 1 d . . P A 1
O14A O 0.7636(4) 0.2348(2) 0.5521(2) 0.072(2) Uani 0.827(10) 1 d . . P A 1
S2 S 0.78128(10) 0.27203(7) -0.01959(7) 0.0552(4) Uani 1 1 d D . . . .
O21A O 0.7549(3) 0.3059(2) 0.0116(3) 0.084(2) Uani 1 1 d D . . . .
O22A O 0.7873(4) 0.2927(3) -0.0690(2) 0.096(2) Uani 1 1 d D . . . .
O23A O 0.8520(3) 0.2846(2) 0.0103(2) 0.0663(14) Uani 1 1 d D . . . .
O24A O 0.7493(3) 0.2069(2) -0.0272(2) 0.0676(15) Uani 1 1 d D . . . .
S3 S 0.2526(5) 0.2466(4) 0.2514(3) 0.0283(16) Uani 0.678(4) 1 d . . P B 1
O31A O 0.2671(3) 0.2984(3) 0.2948(2) 0.0395(14) Uani 0.678(4) 1 d . . P B 1
O32A O 0.3159(2) 0.2499(2) 0.23944(18) 0.0287(12) Uani 0.678(4) 1 d . . P B 1
O33A O 0.2073(3) 0.2547(2) 0.20652(18) 0.0320(13) Uani 0.678(4) 1 d . . P B 1
O34A O 0.2241(3) 0.1891(3) 0.2696(2) 0.0438(15) Uani 0.678(4) 1 d . . P B 1
S4 S 0.72822(7) 0.76977(6) 0.24537(5) 0.0311(4) Uani 0.934(4) 1 d . . P C 1
O41A O 0.7683(2) 0.78724(19) 0.20837(16) 0.0366(10) Uani 0.934(4) 1 d . . P C 1
O42A O 0.7478(2) 0.72573(19) 0.27401(18) 0.0385(10) Uani 0.934(4) 1 d . . P C 1
O43A O 0.7405(2) 0.82571(18) 0.28250(16) 0.0464(11) Uani 0.934(4) 1 d . . P C 1
O44A O 0.6578(2) 0.74356(19) 0.21813(17) 0.0419(10) Uani 0.934(4) 1 d . . P C 1
S1' S 0.7326(6) 0.2339(6) 0.5161(5) 0.036(3) Uiso 0.173(10) 1 d D . P A 2
O11' O 0.7200(16) 0.2150(14) 0.5645(9) 0.062(9) Uiso 0.173(10) 1 d D . P A 2
O12' O 0.6637(15) 0.224(3) 0.4817(19) 0.08(3) Uiso 0.173(10) 1 d D . P A 2
O13' O 0.7647(16) 0.3020(10) 0.5221(14) 0.057(10) Uiso 0.173(10) 1 d D . P A 2
O14' O 0.7611(15) 0.2008(14) 0.4868(12) 0.064(9) Uiso 0.173(10) 1 d D . P A 2
S3' S 0.2635(9) 0.2437(8) 0.2542(7) 0.026(4) Uani 0.322(4) 1 d D . P B 2
O31' O 0.2004(5) 0.2417(5) 0.2657(4) 0.029(3) Uiso 0.322(4) 1 d D . P B 2
O32' O 0.2843(5) 0.2940(4) 0.2241(4) 0.028(2) Uiso 0.322(4) 1 d D . P B 2
O33' O 0.2473(5) 0.1840(4) 0.2167(4) 0.029(2) Uiso 0.322(4) 1 d D . P B 2
O34' O 0.3137(5) 0.2470(5) 0.2989(4) 0.030(3) Uiso 0.322(4) 1 d D . P B 2
S4' S 0.7584(8) 0.7389(7) 0.2474(7) 0.015(4) Uiso 0.066(4) 1 d . . P C 2
O41' O 0.737(3) 0.787(2) 0.2166(19) 0.014(10) Uiso 0.066(4) 1 d . . P C 2
O42' O 0.829(2) 0.7637(18) 0.2743(15) 0.011(9) Uiso 0.066(4) 1 d . . P C 2
O43' O 0.736(2) 0.684(2) 0.2098(18) 0.022(10) Uiso 0.066(4) 1 d . . P C 2
O44' O 0.719(3) 0.716(2) 0.285(2) 0.016(10) Uiso 0.066(4) 1 d . . P C 2
N1A N 0.8153(2) 0.6998(2) 0.40957(15) 0.0302(9) Uani 1 1 d . . . . .
C1A C 0.8300(3) 0.7628(2) 0.4399(2) 0.0350(12) Uani 1 1 d . . . . .
H1AA H 0.8063 0.7588 0.4676 0.042 Uiso 1 1 calc R U . . .
H1AB H 0.8777 0.7803 0.4571 0.042 Uiso 1 1 calc R U . . .
C2A C 0.8112(3) 0.8068(3) 0.4076(2) 0.0444(14) Uani 1 1 d . . . . .
H2AA H 0.7634 0.7902 0.3907 0.053 Uiso 1 1 calc R U . . .
H2AB H 0.8348 0.8115 0.3798 0.053 Uiso 1 1 calc R U . . .
C3A C 0.8281(4) 0.8683(3) 0.4411(3) 0.0560(18) Uani 1 1 d . . . . .
H3AA H 0.8045 0.8629 0.4688 0.067 Uiso 1 1 calc R U . . .
H3AB H 0.8758 0.8839 0.4583 0.067 Uiso 1 1 calc R U . . .
C4A C 0.8116(4) 0.9151(3) 0.4123(3) 0.068(2) Uani 1 1 d . . . . .
H4AA H 0.8240 0.9533 0.4367 0.102 Uiso 1 1 calc R U . . .
H4AB H 0.7643 0.9007 0.3959 0.102 Uiso 1 1 calc R U . . .
H4AC H 0.8358 0.9218 0.3854 0.102 Uiso 1 1 calc R U . . .
C5A C 0.8380(3) 0.6632(2) 0.4491(2) 0.0348(12) Uani 1 1 d . . . . .
H5AA H 0.8861 0.6825 0.4639 0.042 Uiso 1 1 calc R U . . .
H5AB H 0.8169 0.6655 0.4780 0.042 Uiso 1 1 calc R U . . .
C6A C 0.8229(3) 0.5969(3) 0.4274(2) 0.0483(14) Uani 1 1 d . . . . .
H6AA H 0.7748 0.5753 0.4175 0.058 Uiso 1 1 calc R U . . .
H6AB H 0.8390 0.5936 0.3957 0.058 Uiso 1 1 calc R U . . .
C7A C 0.8557(3) 0.5679(3) 0.4675(3) 0.0444(14) Uani 1 1 d . . . . .
H7AA H 0.9036 0.5908 0.4781 0.053 Uiso 1 1 calc R U . . .
H7AB H 0.8386 0.5707 0.4987 0.053 Uiso 1 1 calc R U . . .
C8A C 0.8444(4) 0.5026(3) 0.4481(3) 0.0652(19) Uani 1 1 d . . . . .
H8AA H 0.8666 0.4860 0.4757 0.098 Uiso 1 1 calc R U . . .
H8AB H 0.8622 0.4996 0.4178 0.098 Uiso 1 1 calc R U . . .
H8AC H 0.7971 0.4795 0.4382 0.098 Uiso 1 1 calc R U . . .
C9A C 0.7424(3) 0.6703(2) 0.3824(2) 0.0349(11) Uani 1 1 d . . . . .
H9AA H 0.7348 0.6288 0.3643 0.042 Uiso 1 1 calc R U . . .
H9AB H 0.7310 0.6938 0.3554 0.042 Uiso 1 1 calc R U . . .
C10A C 0.6956(3) 0.6653(3) 0.4173(2) 0.0394(13) Uani 1 1 d . . . . .
H10A H 0.7073 0.6436 0.4457 0.047 Uiso 1 1 calc R U . . .
H10B H 0.6989 0.7065 0.4331 0.047 Uiso 1 1 calc R U . . .
C11A C 0.6260(3) 0.6307(3) 0.3846(3) 0.0495(15) Uani 1 1 d . . . . .
H11A H 0.6232 0.5894 0.3698 0.059 Uiso 1 1 calc R U . . .
H11B H 0.6158 0.6517 0.3553 0.059 Uiso 1 1 calc R U . . .
C12A C 0.5747(4) 0.6253(4) 0.4156(3) 0.0605(19) Uani 1 1 d . . . . .
H12A H 0.5309 0.6027 0.3926 0.091 Uiso 1 1 calc R U . . .
H12B H 0.5766 0.6660 0.4298 0.091 Uiso 1 1 calc R U . . .
H12C H 0.5838 0.6036 0.4441 0.091 Uiso 1 1 calc R U . . .
C13A C 0.8507(3) 0.7032(3) 0.36654(19) 0.0391(13) Uani 1 1 d . . . . .
H13A H 0.8274 0.6865 0.3312 0.047 Uiso 1 1 calc R U . . .
C14A C 0.9245(3) 0.7341(3) 0.3823(2) 0.0417(13) Uani 1 1 d . . . . .
H14A H 0.9445 0.7149 0.4095 0.050 Uiso 1 1 calc R U . . .
H14B H 0.9358 0.7776 0.3969 0.050 Uiso 1 1 calc R U . . .
C15A C 0.9512(3) 0.7283(4) 0.3350(2) 0.0600(19) Uani 1 1 d . . . . .
H15A H 0.9308 0.7476 0.3082 0.072 Uiso 1 1 calc R U . . .
H15B H 0.9386 0.6846 0.3203 0.072 Uiso 1 1 calc R U . . .
C16A C 1.0260(3) 0.7578(4) 0.3474(3) 0.074(2) Uani 1 1 d . . . . .
H16A H 1.0404 0.7529 0.3155 0.111 Uiso 1 1 calc R U . . .
H16B H 1.0467 0.7381 0.3732 0.111 Uiso 1 1 calc R U . . .
H16C H 1.0388 0.8012 0.3615 0.111 Uiso 1 1 calc R U . . .
N1B N 0.6694(2) 0.8267(2) 0.07964(17) 0.0397(11) Uani 1 1 d . . . . .
C1B C 0.6529(3) 0.7626(2) 0.05089(19) 0.0386(13) Uani 1 1 d . . . . .
H1BA H 0.6773 0.7646 0.0237 0.046 Uiso 1 1 calc R U . . .
H1BB H 0.6054 0.7463 0.0331 0.046 Uiso 1 1 calc R U . . .
C2B C 0.6689(3) 0.7178(3) 0.0852(2) 0.0483(15) Uani 1 1 d . . . . .
H2BA H 0.7132 0.7374 0.1094 0.058 Uiso 1 1 calc R U . . .
H2BB H 0.6366 0.7066 0.1062 0.058 Uiso 1 1 calc R U . . .
C3B C 0.6667(3) 0.6613(3) 0.0516(2) 0.0487(15) Uani 1 1 d . . . . .
H3BA H 0.6241 0.6448 0.0249 0.058 Uiso 1 1 calc R U . . .
H3BB H 0.7019 0.6725 0.0332 0.058 Uiso 1 1 calc R U . . .
C4B C 0.6750(5) 0.6130(4) 0.0813(4) 0.075(2) Uani 1 1 d . . . . .
H4BA H 0.6732 0.5777 0.0573 0.113 Uiso 1 1 calc R U . . .
H4BB H 0.6397 0.6008 0.0989 0.113 Uiso 1 1 calc R U . . .
H4BC H 0.7176 0.6286 0.1073 0.113 Uiso 1 1 calc R U . . .
C5B C 0.7421(3) 0.8551(3) 0.1066(2) 0.0406(13) Uani 1 1 d . . . . .
H5BA H 0.7519 0.8336 0.1357 0.049 Uiso 1 1 calc R U . . .
H5BB H 0.7510 0.8979 0.1221 0.049 Uiso 1 1 calc R U . . .
C6B C 0.7901(3) 0.8547(3) 0.0733(2) 0.0452(14) Uani 1 1 d . . . . .
H6BA H 0.7852 0.8123 0.0599 0.054 Uiso 1 1 calc R U . . .
H6BB H 0.7804 0.8747 0.0431 0.054 Uiso 1 1 calc R U . . .
C7B C 0.8593(3) 0.8883(3) 0.1060(3) 0.0519(17) Uani 1 1 d . . . . .
H7BA H 0.8664 0.8715 0.1384 0.062 Uiso 1 1 calc R U . . .
H7BB H 0.8651 0.9318 0.1158 0.062 Uiso 1 1 calc R U . . .
C8B C 0.9103(4) 0.8832(4) 0.0775(3) 0.062(2) Uani 1 1 d . . . . .
H8BA H 0.9544 0.9056 0.1000 0.094 Uiso 1 1 calc R U . . .
H8BB H 0.9039 0.9004 0.0456 0.094 Uiso 1 1 calc R U . . .
H8BC H 0.9053 0.8403 0.0684 0.094 Uiso 1 1 calc R U . . .
C9B C 0.6483(3) 0.8617(3) 0.0391(2) 0.0474(15) Uani 1 1 d . . . . .
H9BA H 0.6000 0.8433 0.0249 0.057 Uiso 1 1 calc R U . . .
H9BB H 0.6685 0.8563 0.0101 0.057 Uiso 1 1 calc R U . . .
C10B C 0.6655(7) 0.9296(4) 0.0574(4) 0.107(4) Uani 1 1 d . . . . .
H10C H 0.7128 0.9477 0.0757 0.128 Uiso 1 1 calc R U . . .
H10D H 0.6400 0.9357 0.0825 0.128 Uiso 1 1 calc R U . . .
C11B C 0.6487(8) 0.9667(8) 0.0060(10) 0.222(15) Uani 1 1 d . . . . .
H11C H 0.6737 1.0110 0.0136 0.266 Uiso 1 1 calc R U . . .
H11D H 0.6520 0.9474 -0.0275 0.266 Uiso 1 1 calc R U . . .
C12B C 0.5980(14) 0.9551(6) 0.0099(5) 0.235(15) Uani 1 1 d . . . . .
H12D H 0.5724 0.9703 -0.0168 0.352 Uiso 1 1 calc R U . . .
H12E H 0.5986 0.9739 0.0446 0.352 Uiso 1 1 calc R U . . .
H12F H 0.5778 0.9108 0.0054 0.352 Uiso 1 1 calc R U . . .
C13B C 0.6339(3) 0.8258(3) 0.12274(19) 0.0413(13) Uani 1 1 d . . . . .
H13B H 0.6470 0.8681 0.1414 0.050 Uiso 1 1 calc R U . . .
H13C H 0.6498 0.8023 0.1480 0.050 Uiso 1 1 calc R U . . .
C14B C 0.5587(3) 0.7992(3) 0.1061(2) 0.0518(16) Uani 1 1 d . . . . .
H14C H 0.5416 0.8188 0.0778 0.062 Uiso 1 1 calc R U . . .
H14D H 0.5441 0.7550 0.0927 0.062 Uiso 1 1 calc R U . . .
C15B C 0.5322(3) 0.8104(3) 0.1526(2) 0.0504(15) Uani 1 1 d . . . . .
H15C H 0.5508 0.7918 0.1810 0.060 Uiso 1 1 calc R U . . .
H15D H 0.5468 0.8548 0.1654 0.060 Uiso 1 1 calc R U . . .
C16B C 0.4577(3) 0.7843(4) 0.1400(3) 0.0616(18) Uani 1 1 d . . . . .
H16D H 0.4433 0.7921 0.1714 0.092 Uiso 1 1 calc R U . . .
H16E H 0.4429 0.7403 0.1274 0.092 Uiso 1 1 calc R U . . .
H16F H 0.4389 0.8037 0.1129 0.092 Uiso 1 1 calc R U . . .
N1C N 0.2904(3) -0.0948(2) 0.1679(2) 0.0507(13) Uani 1 1 d . . . . .
C1C C 0.2769(3) -0.1631(3) 0.1577(3) 0.0515(16) Uani 1 1 d . . . . .
H1CA H 0.2289 -0.1847 0.1499 0.062 Uiso 1 1 calc R U . . .
H1CB H 0.2913 -0.1733 0.1264 0.062 Uiso 1 1 calc R U . . .
C2C C 0.3110(3) -0.1862(3) 0.2025(2) 0.0470(14) Uani 1 1 d . . . . .
H2CA H 0.2947 -0.1788 0.2334 0.056 Uiso 1 1 calc R U . . .
H2CB H 0.3589 -0.1635 0.2117 0.056 Uiso 1 1 calc R U . . .
C3C C 0.2985(4) -0.2541(3) 0.1881(3) 0.0550(16) Uani 1 1 d . . . . .
H3CA H 0.3145 -0.2614 0.1570 0.066 Uiso 1 1 calc R U . . .
H3CB H 0.2506 -0.2767 0.1791 0.066 Uiso 1 1 calc R U . . .
C4C C 0.3331(4) -0.2778(4) 0.2328(3) 0.071(2) Uani 1 1 d . . . . .
H4CA H 0.3239 -0.3215 0.2224 0.107 Uiso 1 1 calc R U . . .
H4CB H 0.3169 -0.2711 0.2635 0.107 Uiso 1 1 calc R U . . .
H4CC H 0.3806 -0.2561 0.2413 0.107 Uiso 1 1 calc R U . . .
C5C C 0.3632(3) -0.0593(3) 0.1793(3) 0.0485(15) Uani 1 1 d . . . . .
H5CA H 0.3696 -0.0154 0.1876 0.058 Uiso 1 1 calc R U . . .
H5CB H 0.3859 -0.0703 0.2109 0.058 Uiso 1 1 calc R U . . .
C6C C 0.3958(3) -0.0681(3) 0.1371(3) 0.0521(15) Uani 1 1 d . . . . .
H6CA H 0.3806 -0.0490 0.1078 0.063 Uiso 1 1 calc R U . . .
H6CB H 0.3835 -0.1121 0.1239 0.063 Uiso 1 1 calc R U . . .
C7C C 0.4707(3) -0.0396(3) 0.1577(3) 0.0557(17) Uani 1 1 d . . . . .
H7CA H 0.4823 0.0032 0.1746 0.067 Uiso 1 1 calc R U . . .
H7CB H 0.4861 -0.0618 0.1844 0.067 Uiso 1 1 calc R U . . .
C8C C 0.5050(4) -0.0413(4) 0.1158(3) 0.074(2) Uani 1 1 d . . . . .
H8CA H 0.5526 -0.0227 0.1308 0.111 Uiso 1 1 calc R U . . .
H8CB H 0.4907 -0.0186 0.0896 0.111 Uiso 1 1 calc R U . . .
H8CC H 0.4944 -0.0836 0.0994 0.111 Uiso 1 1 calc R U . . .
C9C C 0.2683(3) -0.0758(3) 0.2146(3) 0.0598(19) Uani 1 1 d . . . . .
H9CA H 0.2946 -0.0845 0.2458 0.072 Uiso 1 1 calc R U . . .
H9CB H 0.2783 -0.0312 0.2195 0.072 Uiso 1 1 calc R U . . .
C10C C 0.1966(3) -0.1059(3) 0.2118(4) 0.070(2) Uani 1 1 d . . . . .
H10E H 0.1863 -0.1502 0.2106 0.084 Uiso 1 1 calc R U . . .
H10F H 0.1691 -0.0996 0.1798 0.084 Uiso 1 1 calc R U . . .
C11C C 0.1817(4) -0.0774(4) 0.2607(5) 0.106(4) Uani 1 1 d . . . . .
H11E H 0.2085 -0.0850 0.2923 0.127 Uiso 1 1 calc R U . . .
H11F H 0.1944 -0.0328 0.2625 0.127 Uiso 1 1 calc R U . . .
C12C C 0.1086(5) -0.1039(5) 0.2596(7) 0.163(8) Uani 1 1 d . . . . .
H12G H 0.1013 -0.0855 0.2913 0.244 Uiso 1 1 calc R U . . .
H12H H 0.0958 -0.1481 0.2576 0.244 Uiso 1 1 calc R U . . .
H12I H 0.0821 -0.0950 0.2291 0.244 Uiso 1 1 calc R U . . .
C13C C 0.2540(4) -0.0800(3) 0.1175(3) 0.073(3) Uani 1 1 d . . . . .
H13D H 0.2697 -0.0940 0.0881 0.087 Uiso 1 1 calc R U . . .
H13E H 0.2064 -0.1034 0.1102 0.087 Uiso 1 1 calc R U . . .
C14C C 0.2631(4) -0.0130(3) 0.1193(4) 0.081(3) Uani 1 1 d . . . . .
H14W H 0.3099 0.0109 0.1235 0.097 Uiso 1 1 calc R U . . .
H14X H 0.2491 0.0023 0.1491 0.097 Uiso 1 1 calc R U . . .
C15C C 0.2205(5) -0.0063(3) 0.0674(5) 0.122(5) Uani 1 1 d . . . . .
H15W H 0.2333 -0.0237 0.0377 0.147 Uiso 1 1 calc R U . . .
H15X H 0.1736 -0.0296 0.0640 0.147 Uiso 1 1 calc R U . . .
C16C C 0.2290(5) 0.0609(4) 0.0653(6) 0.134(6) Uani 1 1 d . . . . .
H16Y H 0.2025 0.0638 0.0318 0.201 Uiso 1 1 calc R U . . .
H16Z H 0.2754 0.0841 0.0690 0.201 Uiso 1 1 calc R U . . .
H17A H 0.2143 0.0777 0.0937 0.201 Uiso 1 1 calc R U . . .
N1D N 0.8334(3) 0.4822(2) 0.0812(2) 0.0489(13) Uani 1 1 d . . . . .
C1D C 0.8521(3) 0.4435(3) 0.0422(3) 0.0552(17) Uani 1 1 d . . . . .
H1DA H 0.8576 0.4080 0.0571 0.066 Uiso 1 1 calc R U . . .
H1DB H 0.8153 0.4278 0.0103 0.066 Uiso 1 1 calc R U . . .
C2D C 0.9144(4) 0.4765(3) 0.0271(3) 0.0624(18) Uani 1 1 d . . . . .
H2DA H 0.9494 0.5003 0.0587 0.075 Uiso 1 1 calc R U . . .
H2DB H 0.9060 0.5049 0.0038 0.075 Uiso 1 1 calc R U . . .
C3D C 0.9369(4) 0.4290(4) -0.0012(3) 0.068(2) Uani 1 1 d . . . . .
H3DA H 0.8975 0.3957 -0.0232 0.082 Uiso 1 1 calc R U . . .
H3DB H 0.9631 0.4487 -0.0244 0.082 Uiso 1 1 calc R U . . .
C4D C 0.9752(5) 0.4036(5) 0.0335(4) 0.087(3) Uani 1 1 d . . . . .
H4DA H 0.9880 0.3742 0.0134 0.131 Uiso 1 1 calc R U . . .
H4DB H 0.9492 0.3830 0.0561 0.131 Uiso 1 1 calc R U . . .
H4DC H 1.0147 0.4362 0.0550 0.131 Uiso 1 1 calc R U . . .
C5D C 0.7650(3) 0.4462(3) 0.0829(2) 0.0504(16) Uani 1 1 d . . . . .
H5DA H 0.7650 0.4067 0.0926 0.060 Uiso 1 1 calc R U . . .
H5DB H 0.7357 0.4376 0.0473 0.060 Uiso 1 1 calc R U . . .
C6D C 0.7362(3) 0.4761(3) 0.1200(2) 0.0464(14) Uani 1 1 d . . . . .
H6DA H 0.7552 0.4729 0.1563 0.056 Uiso 1 1 calc R U . . .
H6DB H 0.7468 0.5198 0.1179 0.056 Uiso 1 1 calc R U . . .
C7D C 0.6625(3) 0.4445(3) 0.1054(2) 0.058(2) Uani 1 1 d . . . . .
H7DA H 0.6527 0.4006 0.1066 0.070 Uiso 1 1 calc R U . . .
H7DB H 0.6442 0.4481 0.0692 0.070 Uiso 1 1 calc R U . . .
C8D C 0.6290(4) 0.4702(4) 0.1409(3) 0.0584(19) Uani 1 1 d . . . . .
H8DA H 0.5814 0.4481 0.1296 0.088 Uiso 1 1 calc R U . . .
H8DB H 0.6376 0.5134 0.1393 0.088 Uiso 1 1 calc R U . . .
H8DC H 0.6460 0.4658 0.1767 0.088 Uiso 1 1 calc R U . . .
C9D C 0.8373(3) 0.5437(3) 0.0648(3) 0.0446(14) Uani 1 1 d . . . . .
H9DA H 0.8285 0.5690 0.0924 0.053 Uiso 1 1 calc R U . . .
H9DB H 0.8829 0.5647 0.0629 0.053 Uiso 1 1 calc R U . . .
C10D C 0.7912(4) 0.5412(4) 0.0136(3) 0.0632(18) Uani 1 1 d . . . . .
H10G H 0.7452 0.5245 0.0159 0.076 Uiso 1 1 calc R U . . .
H10H H 0.7971 0.5140 -0.0142 0.076 Uiso 1 1 calc R U . . .
C11D C 0.8054(5) 0.6064(5) 0.0002(4) 0.079(3) Uani 1 1 d . . . . .
H11G H 0.7697 0.6055 -0.0296 0.095 Uiso 1 1 calc R U . . .
H11H H 0.8053 0.6344 0.0304 0.095 Uiso 1 1 calc R U . . .
C12D C 0.8703(5) 0.6306(6) -0.0132(5) 0.115(4) Uani 1 1 d . . . . .
H12J H 0.8771 0.6719 -0.0204 0.172 Uiso 1 1 calc R U . . .
H12K H 0.8701 0.6041 -0.0441 0.172 Uiso 1 1 calc R U . . .
H12L H 0.9059 0.6315 0.0162 0.172 Uiso 1 1 calc R U . . .
C13D C 0.8800(3) 0.4974(3) 0.1342(2) 0.0509(15) Uani 1 1 d . . . . .
H13F H 0.8694 0.5273 0.1565 0.061 Uiso 1 1 calc R U . . .
H13G H 0.9252 0.5175 0.1310 0.061 Uiso 1 1 calc R U . . .
C14D C 0.8795(4) 0.4435(4) 0.1618(3) 0.0601(19) Uani 1 1 d . . . . .
H14E H 0.8385 0.4296 0.1732 0.072 Uiso 1 1 calc R U . . .
H14F H 0.8797 0.4095 0.1368 0.072 Uiso 1 1 calc R U . . .
C15D C 0.9379(5) 0.4589(5) 0.2086(4) 0.087(3) Uani 1 1 d . . . . .
H15E H 0.9304 0.4256 0.2290 0.104 Uiso 1 1 calc R U . . .
H15F H 0.9412 0.4964 0.2313 0.104 Uiso 1 1 calc R U . . .
C16D C 1.0028(6) 0.4686(6) 0.1938(4) 0.120(4) Uani 1 1 d . . . . .
H16G H 1.0388 0.4794 0.2255 0.180 Uiso 1 1 calc R U . . .
H16H H 1.0105 0.5016 0.1737 0.180 Uiso 1 1 calc R U . . .
H16I H 1.0006 0.4311 0.1728 0.180 Uiso 1 1 calc R U . . .
N1E N 0.4894(2) 0.35208(18) 0.24932(17) 0.0278(9) Uani 1 1 d . . . . .
C1E C 0.5593(2) 0.3681(2) 0.2420(2) 0.0301(11) Uani 1 1 d . . . . .
H1EA H 0.5730 0.4097 0.2338 0.036 Uiso 1 1 calc R U . . .
H1EB H 0.5896 0.3690 0.2755 0.036 Uiso 1 1 calc R U . . .
C2E C 0.5673(3) 0.3246(3) 0.1993(2) 0.0393(13) Uani 1 1 d . . . . .
H2EA H 0.5447 0.2819 0.2022 0.047 Uiso 1 1 calc R U . . .
H2EB H 0.5470 0.3312 0.1646 0.047 Uiso 1 1 calc R U . . .
C3E C 0.6402(3) 0.3355(3) 0.2048(3) 0.0499(15) Uani 1 1 d . . . . .
H3EA H 0.6601 0.3280 0.2392 0.060 Uiso 1 1 calc R U . . .
H3EB H 0.6629 0.3784 0.2028 0.060 Uiso 1 1 calc R U . . .
C4E C 0.6494(4) 0.2933(4) 0.1616(3) 0.070(2) Uani 1 1 d . . . . .
H4EA H 0.6965 0.3010 0.1657 0.105 Uiso 1 1 calc R U . . .
H4EB H 0.6302 0.3011 0.1275 0.105 Uiso 1 1 calc R U . . .
H4EC H 0.6275 0.2508 0.1640 0.105 Uiso 1 1 calc R U . . .
C5E C 0.4684(3) 0.2929(2) 0.2685(2) 0.0358(12) Uani 1 1 d . . . . .
H5EA H 0.4227 0.2843 0.2713 0.043 Uiso 1 1 calc R U . . .
H5EB H 0.4678 0.2603 0.2418 0.043 Uiso 1 1 calc R U . . .
C6E C 0.5093(3) 0.2890(2) 0.3198(2) 0.0409(13) Uani 1 1 d . . . . .
H6EA H 0.5062 0.3176 0.3481 0.049 Uiso 1 1 calc R U . . .
H6EB H 0.5560 0.3002 0.3190 0.049 Uiso 1 1 calc R U . . .
C7E C 0.4841(3) 0.2236(3) 0.3297(3) 0.0494(15) Uani 1 1 d . . . . .
H7EA H 0.4372 0.2128 0.3299 0.059 Uiso 1 1 calc R U . . .
H7EB H 0.4868 0.1954 0.3007 0.059 Uiso 1 1 calc R U . . .
C8E C 0.5228(4) 0.2150(3) 0.3809(3) 0.0642(19) Uani 1 1 d . . . . .
H8EA H 0.5049 0.1726 0.3853 0.096 Uiso 1 1 calc R U . . .
H8EB H 0.5193 0.2420 0.4098 0.096 Uiso 1 1 calc R U . . .
H8EC H 0.5690 0.2249 0.3807 0.096 Uiso 1 1 calc R U . . .
C9E C 0.4912(3) 0.4051(2) 0.2879(2) 0.0296(11) Uani 1 1 d . . . . .
H9EA H 0.5271 0.4116 0.3196 0.036 Uiso 1 1 calc R U . . .
H9EB H 0.5022 0.4424 0.2724 0.036 Uiso 1 1 calc R U . . .
C10E C 0.4277(3) 0.3972(2) 0.3041(2) 0.0345(12) Uani 1 1 d . . . . .
H10I H 0.4221 0.3673 0.3278 0.041 Uiso 1 1 calc R U . . .
H10J H 0.3899 0.3815 0.2729 0.041 Uiso 1 1 calc R U . . .
C11E C 0.4296(3) 0.4582(3) 0.3316(3) 0.0421(14) Uani 1 1 d . . . . .
H11I H 0.4712 0.4768 0.3593 0.051 Uiso 1 1 calc R U . . .
H11J H 0.4287 0.4861 0.3063 0.051 Uiso 1 1 calc R U . . .
C12E C 0.3722(4) 0.4503(4) 0.3552(3) 0.0628(19) Uani 1 1 d . . . . .
H12M H 0.3746 0.4900 0.3724 0.094 Uiso 1 1 calc R U . . .
H19Z H 0.3736 0.4233 0.3808 0.094 Uiso 1 1 calc R U . . .
H12O H 0.3310 0.4324 0.3277 0.094 Uiso 1 1 calc R U . . .
C13E C 0.4398(2) 0.3447(2) 0.1977(2) 0.0275(11) Uani 1 1 d . . . . .
H13H H 0.4426 0.3123 0.1725 0.033 Uiso 1 1 calc R U . . .
H13I H 0.3951 0.3308 0.2031 0.033 Uiso 1 1 calc R U . . .
C14E C 0.4485(3) 0.4011(2) 0.1737(2) 0.0323(12) Uani 1 1 d . . . . .
H14G H 0.4955 0.4210 0.1750 0.039 Uiso 1 1 calc R U . . .
H14H H 0.4344 0.4302 0.1936 0.039 Uiso 1 1 calc R U . . .
C15E C 0.4073(3) 0.3839(3) 0.1170(2) 0.0360(12) Uani 1 1 d . . . . .
H15G H 0.3611 0.3608 0.1160 0.043 Uiso 1 1 calc R U . . .
H15H H 0.4237 0.3569 0.0970 0.043 Uiso 1 1 calc R U . . .
C16E C 0.4093(4) 0.4400(3) 0.0906(2) 0.0443(15) Uani 1 1 d . . . . .
H16J H 0.3824 0.4264 0.0545 0.066 Uiso 1 1 calc R U . . .
H16K H 0.4548 0.4627 0.0909 0.066 Uiso 1 1 calc R U . . .
H16L H 0.3920 0.4664 0.1096 0.066 Uiso 1 1 calc R U . . .
N1F N 0.6595(2) 0.0535(2) 0.39583(18) 0.0402(10) Uani 1 1 d . . . . .
C1F C 0.6401(3) 0.0865(3) 0.4387(2) 0.0422(13) Uani 1 1 d . . . . .
H1FA H 0.6635 0.0811 0.4729 0.051 Uiso 1 1 calc R U . . .
H1FB H 0.6555 0.1306 0.4377 0.051 Uiso 1 1 calc R U . . .
C2F C 0.5675(3) 0.0656(3) 0.4352(3) 0.0572(17) Uani 1 1 d . . . . .
H2FA H 0.5516 0.0212 0.4351 0.069 Uiso 1 1 calc R U . . .
H2FB H 0.5440 0.0725 0.4017 0.069 Uiso 1 1 calc R U . . .
C3F C 0.5504(3) 0.0979(4) 0.4795(3) 0.0566(18) Uani 1 1 d . . . . .
H3FA H 0.5729 0.0902 0.5130 0.068 Uiso 1 1 calc R U . . .
H3FB H 0.5669 0.1423 0.4801 0.068 Uiso 1 1 calc R U . . .
C4F C 0.4794(4) 0.0779(4) 0.4749(4) 0.075(2) Uani 1 1 d . . . . .
H4FA H 0.4711 0.0996 0.5046 0.113 Uiso 1 1 calc R U . . .
H4FB H 0.4627 0.0340 0.4747 0.113 Uiso 1 1 calc R U . . .
H4FC H 0.4569 0.0867 0.4425 0.113 Uiso 1 1 calc R U . . .
C5F C 0.7333(3) 0.0802(3) 0.4061(2) 0.0381(12) Uani 1 1 d . . . . .
H5FA H 0.7532 0.0750 0.4414 0.046 Uiso 1 1 calc R U . . .
H5FB H 0.7456 0.1244 0.4060 0.046 Uiso 1 1 calc R U . . .
C6F C 0.7632(3) 0.0535(3) 0.3680(2) 0.0438(14) Uani 1 1 d . . . . .
H6FA H 0.7472 0.0616 0.3328 0.053 Uiso 1 1 calc R U . . .
H6FB H 0.7498 0.0088 0.3661 0.053 Uiso 1 1 calc R U . . .
C7F C 0.8378(3) 0.0819(3) 0.3859(2) 0.0478(15) Uani 1 1 d . . . . .
H7FA H 0.8529 0.0763 0.4221 0.057 Uiso 1 1 calc R U . . .
H7FB H 0.8507 0.1262 0.3860 0.057 Uiso 1 1 calc R U . . .
C8F C 0.8725(4) 0.0545(3) 0.3513(3) 0.0537(17) Uani 1 1 d . . . . .
H8FA H 0.9202 0.0745 0.3646 0.081 Uiso 1 1 calc R U . . .
H8FB H 0.8586 0.0608 0.3155 0.081 Uiso 1 1 calc R U . . .
H8FC H 0.8609 0.0108 0.3518 0.081 Uiso 1 1 calc R U . . .
C9F C 0.6371(3) -0.0140(3) 0.3950(2) 0.0454(14) Uani 1 1 d . . . . .
H9FA H 0.6507 -0.0335 0.3668 0.055 Uiso 1 1 calc R U . . .
H9FB H 0.5885 -0.0300 0.3864 0.055 Uiso 1 1 calc R U . . .
C10F C 0.6641(3) -0.0323(3) 0.4462(3) 0.0458(15) Uani 1 1 d . . . . .
H10K H 0.7127 -0.0148 0.4562 0.055 Uiso 1 1 calc R U . . .
H10L H 0.6480 -0.0157 0.4741 0.055 Uiso 1 1 calc R U . . .
C11F C 0.6428(4) -0.1002(3) 0.4407(3) 0.0664(19) Uani 1 1 d . . . . .
H11K H 0.6584 -0.1162 0.4122 0.080 Uiso 1 1 calc R U . . .
H11L H 0.5941 -0.1170 0.4304 0.080 Uiso 1 1 calc R U . . .
C12F C 0.6676(5) -0.1228(5) 0.4898(4) 0.091(3) Uani 1 1 d . . . . .
H12P H 0.6516 -0.1674 0.4830 0.137 Uiso 1 1 calc R U . . .
H12Q H 0.6514 -0.1082 0.5181 0.137 Uiso 1 1 calc R U . . .
H12R H 0.7158 -0.1074 0.4997 0.137 Uiso 1 1 calc R U . . .
C13F C 0.6248(3) 0.0604(3) 0.3412(2) 0.0390(13) Uani 1 1 d . . . . .
H13J H 0.6347 0.0346 0.3146 0.047 Uiso 1 1 calc R U . . .
H13K H 0.5767 0.0447 0.3369 0.047 Uiso 1 1 calc R U . . .
C14F C 0.6441(3) 0.1251(3) 0.3303(2) 0.0469(14) Uani 1 1 d . . . . .
H14I H 0.6892 0.1381 0.3255 0.056 Uiso 1 1 calc R U . . .
H14J H 0.6432 0.1533 0.3601 0.056 Uiso 1 1 calc R U . . .
C15F C 0.5949(3) 0.1268(3) 0.2804(3) 0.0553(16) Uani 1 1 d . . . . .
H15I H 0.5918 0.0946 0.2521 0.066 Uiso 1 1 calc R U . . .
H15J H 0.5508 0.1181 0.2869 0.066 Uiso 1 1 calc R U . . .
C16F C 0.6154(4) 0.1879(3) 0.2634(3) 0.0648(19) Uani 1 1 d . . . . .
H16M H 0.5833 0.1872 0.2316 0.097 Uiso 1 1 calc R U . . .
H16N H 0.6588 0.1964 0.2566 0.097 Uiso 1 1 calc R U . . .
H16O H 0.6175 0.2197 0.2911 0.097 Uiso 1 1 calc R U . . .
N1G N 0.1982(3) 0.5718(2) 0.35442(19) 0.0448(12) Uani 1 1 d . . . . .
C1G C 0.2332(3) 0.5605(3) 0.4050(2) 0.0418(13) Uani 1 1 d . . . . .
H1GA H 0.2139 0.5726 0.4328 0.050 Uiso 1 1 calc R U . . .
H1GB H 0.2799 0.5870 0.4138 0.050 Uiso 1 1 calc R U . . .
C2G C 0.2301(3) 0.4944(3) 0.4052(2) 0.0472(15) Uani 1 1 d . . . . .
H2GA H 0.1843 0.4679 0.4019 0.057 Uiso 1 1 calc R U . . .
H2GB H 0.2445 0.4798 0.3753 0.057 Uiso 1 1 calc R U . . .
C3G C 0.2746(3) 0.4912(3) 0.4559(2) 0.0522(16) Uani 1 1 d . . . . .
H3GA H 0.2599 0.5059 0.4855 0.063 Uiso 1 1 calc R U . . .
H3GB H 0.3201 0.5184 0.4591 0.063 Uiso 1 1 calc R U . . .
C4G C 0.2746(4) 0.4267(3) 0.4588(3) 0.0551(17) Uani 1 1 d . . . . .
H4GA H 0.3036 0.4267 0.4921 0.083 Uiso 1 1 calc R U . . .
H4GB H 0.2902 0.4123 0.4300 0.083 Uiso 1 1 calc R U . . .
H4GC H 0.2298 0.3997 0.4561 0.083 Uiso 1 1 calc R U . . .
C5G C 0.1261(3) 0.5335(3) 0.3396(3) 0.0536(16) Uani 1 1 d . . . . .
H5GA H 0.1216 0.4905 0.3286 0.064 Uiso 1 1 calc R U . . .
H5GB H 0.1034 0.5466 0.3092 0.064 Uiso 1 1 calc R U . . .
C6G C 0.0912(3) 0.5366(3) 0.3831(3) 0.0563(16) Uani 1 1 d . . . . .
H6GA H 0.1103 0.5779 0.4046 0.068 Uiso 1 1 calc R U . . .
H6GB H 0.0978 0.5071 0.4058 0.068 Uiso 1 1 calc R U . . .
C7G C 0.0171(4) 0.5217(4) 0.3592(3) 0.064(2) Uani 1 1 d . . . . .
H7GA H 0.0017 0.4885 0.3286 0.077 Uiso 1 1 calc R U . . .
H7GB H -0.0073 0.5073 0.3851 0.077 Uiso 1 1 calc R U . . .
C8G C 0.0021(4) 0.5768(4) 0.3424(4) 0.085(3) Uani 1 1 d . . . . .
H8GA H -0.0454 0.5655 0.3274 0.128 Uiso 1 1 calc R U . . .
H8GB H 0.0256 0.5909 0.3163 0.128 Uiso 1 1 calc R U . . .
H8GC H 0.0163 0.6095 0.3728 0.128 Uiso 1 1 calc R U . . .
C9G C 0.2257(4) 0.5543(3) 0.3102(2) 0.0560(17) Uani 1 1 d . . . . .
H9GA H 0.2193 0.5104 0.3067 0.067 Uiso 1 1 calc R U . . .
H9GB H 0.2000 0.5606 0.2774 0.067 Uiso 1 1 calc R U . . .
C10G C 0.2972(4) 0.5890(3) 0.3164(3) 0.0599(18) Uani 1 1 d . . . . .
H10M H 0.3231 0.5879 0.3513 0.072 Uiso 1 1 calc R U . . .
H10N H 0.3033 0.6320 0.3139 0.072 Uiso 1 1 calc R U . . .
C11G C 0.3222(5) 0.5612(4) 0.2744(4) 0.083(3) Uani 1 1 d . . . . .
H11M H 0.2967 0.5628 0.2396 0.100 Uiso 1 1 calc R U . . .
H11N H 0.3152 0.5179 0.2766 0.100 Uiso 1 1 calc R U . . .
C12G C 0.3953(5) 0.5952(5) 0.2806(5) 0.097(4) Uani 1 1 d . . . . .
H12S H 0.4098 0.5765 0.2531 0.146 Uiso 1 1 calc R U . . .
H12T H 0.4207 0.5929 0.3147 0.146 Uiso 1 1 calc R U . . .
H12U H 0.4022 0.6379 0.2779 0.146 Uiso 1 1 calc R U . . .
C13G C 0.2079(3) 0.6397(3) 0.3621(2) 0.0441(13) Uani 1 1 d . . . . .
H13L H 0.1868 0.6491 0.3894 0.053 Uiso 1 1 calc R U . . .
H13M H 0.2556 0.6631 0.3748 0.053 Uiso 1 1 calc R U . . .
C14G C 0.1804(4) 0.6614(3) 0.3132(3) 0.0532(16) Uani 1 1 d . . . . .
H14K H 0.2042 0.6561 0.2866 0.064 Uiso 1 1 calc R U . . .
H14L H 0.1333 0.6364 0.2985 0.064 Uiso 1 1 calc R U . . .
C15G C 0.1873(4) 0.7276(3) 0.3258(3) 0.0602(18) Uani 1 1 d . . . . .
H15K H 0.2341 0.7523 0.3421 0.072 Uiso 1 1 calc R U . . .
H15L H 0.1616 0.7325 0.3509 0.072 Uiso 1 1 calc R U . . .
C16G C 0.1629(5) 0.7506(4) 0.2762(3) 0.073(2) Uani 1 1 d . . . . .
H16P H 0.1675 0.7935 0.2853 0.110 Uiso 1 1 calc R U . . .
H16Q H 0.1166 0.7264 0.2602 0.110 Uiso 1 1 calc R U . . .
H16R H 0.1891 0.7466 0.2517 0.110 Uiso 1 1 calc R U . . .
N1H N 0.0231(2) 0.14915(18) 0.23707(18) 0.0331(10) Uani 1 1 d . . . . .
C1H C 0.0166(3) 0.0926(2) 0.2000(2) 0.0407(14) Uani 1 1 d . . . . .
H1HA H 0.0003 0.0565 0.2160 0.049 Uiso 1 1 calc R U . . .
H1HB H -0.0170 0.0884 0.1674 0.049 Uiso 1 1 calc R U . . .
C2H C 0.0794(4) 0.0924(3) 0.1861(3) 0.0559(18) Uani 1 1 d . . . . .
H2HA H 0.1155 0.1031 0.2183 0.067 Uiso 1 1 calc R U . . .
H2HB H 0.0917 0.1234 0.1641 0.067 Uiso 1 1 calc R U . . .
C3H C 0.0697(5) 0.0299(5) 0.1569(4) 0.090(4) Uani 1 1 d . . . . .
H3HA H 0.0313 0.0020 0.1658 0.107 Uiso 1 1 calc R U . . .
H3HB H 0.0542 0.0320 0.1197 0.107 Uiso 1 1 calc R U . . .
C4H C 0.1023(14) 0.0056(12) 0.1573(11) 0.42(3) Uani 1 1 d . . . . .
H4HA H 0.0782 -0.0360 0.1381 0.632 Uiso 1 1 calc R U . . .
H4HB H 0.1224 0.0042 0.1934 0.632 Uiso 1 1 calc R U . . .
H4HC H 0.1368 0.0258 0.1409 0.632 Uiso 1 1 calc R U . . .
C5H C -0.0465(3) 0.1398(3) 0.2418(3) 0.0473(15) Uani 1 1 d . . . . .
H5HA H -0.0745 0.1385 0.2071 0.057 Uiso 1 1 calc R U . . .
H5HB H -0.0642 0.0998 0.2521 0.057 Uiso 1 1 calc R U . . .
C6H C -0.0513(4) 0.1886(3) 0.2807(4) 0.067(2) Uani 1 1 d . . . . .
H6HA H -0.0281 0.2296 0.2745 0.081 Uiso 1 1 calc R U . . .
H6HB H -0.0314 0.1852 0.3167 0.081 Uiso 1 1 calc R U . . .
C7H C -0.1244(4) 0.1778(4) 0.2727(4) 0.085(3) Uani 1 1 d . . . . .
H7HA H -0.1432 0.1822 0.2367 0.102 Uiso 1 1 calc R U . . .
H7HB H -0.1472 0.1357 0.2769 0.102 Uiso 1 1 calc R U . . .
C8H C -0.1360(5) 0.2217(5) 0.3106(7) 0.140(6) Uani 1 1 d . . . . .
H8HA H -0.1833 0.2143 0.3040 0.210 Uiso 1 1 calc R U . . .
H8HB H -0.1133 0.2634 0.3066 0.210 Uiso 1 1 calc R U . . .
H8HC H -0.1190 0.2163 0.3461 0.210 Uiso 1 1 calc R U . . .
C9H C 0.0700(3) 0.1547(2) 0.2898(2) 0.0333(12) Uani 1 1 d . . . . .
H9HA H 0.1150 0.1646 0.2851 0.040 Uiso 1 1 calc R U . . .
H9HB H 0.0696 0.1894 0.3138 0.040 Uiso 1 1 calc R U . . .
C10H C 0.0553(3) 0.0993(2) 0.3152(2) 0.0349(12) Uani 1 1 d . . . . .
H10O H 0.0647 0.0665 0.2956 0.042 Uiso 1 1 calc R U . . .
H10P H 0.0082 0.0843 0.3149 0.042 Uiso 1 1 calc R U . . .
C11H C 0.0979(3) 0.1157(3) 0.3718(2) 0.0424(14) Uani 1 1 d . . . . .
H11O H 0.1445 0.1354 0.3719 0.051 Uiso 1 1 calc R U . . .
H11P H 0.0850 0.1457 0.3918 0.051 Uiso 1 1 calc R U . . .
C12H C 0.0918(4) 0.0605(3) 0.3991(3) 0.0570(18) Uani 1 1 d . . . . .
H12V H 0.1199 0.0739 0.4348 0.085 Uiso 1 1 calc R U . . .
H12W H 0.1055 0.0310 0.3800 0.085 Uiso 1 1 calc R U . . .
H12X H 0.0459 0.0414 0.4000 0.085 Uiso 1 1 calc R U . . .
C13H C 0.0519(3) 0.2062(2) 0.2162(2) 0.0392(13) Uani 1 1 d . . . . .
H13N H 0.0548 0.2417 0.2413 0.047 Uiso 1 1 calc R U . . .
H19Y H 0.0973 0.2099 0.2151 0.047 Uiso 1 1 calc R U . . .
C14H C 0.0152(3) 0.2103(3) 0.1631(3) 0.0494(15) Uani 1 1 d . . . . .
H14M H -0.0316 0.2027 0.1620 0.059 Uiso 1 1 calc R U . . .
H19N H 0.0173 0.1790 0.1364 0.059 Uiso 1 1 calc R U . . .
C15H C 0.0466(4) 0.2744(3) 0.1514(3) 0.0628(19) Uani 1 1 d . . . . .
H15M H 0.0445 0.3051 0.1786 0.075 Uiso 1 1 calc R U . . .
H15N H 0.0935 0.2816 0.1532 0.075 Uiso 1 1 calc R U . . .
C16H C 0.0131(4) 0.2830(4) 0.0982(3) 0.080(3) Uani 1 1 d . . . . .
H16S H 0.0350 0.3243 0.0930 0.120 Uiso 1 1 calc R U . . .
H16T H -0.0332 0.2769 0.0964 0.120 Uiso 1 1 calc R U . . .
H16U H 0.0158 0.2534 0.0710 0.120 Uiso 1 1 calc R U . . .
O1 O 0.7945(3) 0.0457(2) 0.5653(3) 0.0751(16) Uani 1 1 d . . . . .
O2 O 0.99976(19) 0.30709(18) 0.51160(18) 0.0441(10) Uani 1 1 d . . . . .
C1 C 0.6685(5) 0.1102(5) 0.6311(5) 0.096(3) Uani 1 1 d . . . . .
H1A H 0.6332 0.0820 0.6424 0.144 Uiso 1 1 calc R U . . .
H1B H 0.6513 0.1377 0.6121 0.144 Uiso 1 1 calc R U . . .
H1C H 0.7042 0.1340 0.6617 0.144 Uiso 1 1 calc R U . . .
C2 C 0.6941(4) 0.0751(4) 0.5964(3) 0.066(2) Uani 1 1 d . . . . .
H2A H 0.7111 0.0470 0.6156 0.079 Uiso 1 1 calc R U . . .
H2B H 0.6577 0.0503 0.5659 0.079 Uiso 1 1 calc R U . . .
N3 N 0.7463(3) 0.1156(3) 0.5785(2) 0.0480(13) Uani 1 1 d . . . . .
H3N H 0.7477 0.1532 0.5770 0.058 Uiso 1 1 calc R U . . .
C4 C 0.7920(3) 0.0969(3) 0.5641(2) 0.0466(15) Uani 1 1 d . . . . .
N5 N 0.8372(2) 0.1409(2) 0.54621(18) 0.0328(10) Uani 1 1 d . . . . .
H5N H 0.8318 0.1765 0.5466 0.039 Uiso 1 1 calc R U . . .
C6 C 0.8893(3) 0.1349(2) 0.5279(2) 0.0325(12) Uani 1 1 d . . . . .
C7 C 0.9119(3) 0.0857(3) 0.5317(2) 0.0400(14) Uani 1 1 d . . . . .
H7A H 0.8914 0.0537 0.5482 0.048 Uiso 1 1 calc R U . . .
C8 C 0.9635(3) 0.0831(3) 0.5117(3) 0.0423(15) Uani 1 1 d . . . . .
H8A H 0.9781 0.0494 0.5147 0.051 Uiso 1 1 calc R U . . .
C9 C 0.9944(3) 0.1281(3) 0.4876(3) 0.0412(14) Uani 1 1 d . . . . .
H9A H 1.0297 0.1252 0.4738 0.049 Uiso 1 1 calc R U . . .
C10 C 0.9739(3) 0.1778(3) 0.4835(2) 0.0356(12) Uani 1 1 d . . . . .
H10Q H 0.9953 0.2091 0.4669 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9221(3) 0.1820(3) 0.5034(2) 0.0317(11) Uani 1 1 d . . . . .
N12 N 0.8994(2) 0.2319(2) 0.49893(19) 0.0344(10) Uani 1 1 d . . . . .
H12N H 0.8568 0.2243 0.4934 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9392(3) 0.2917(3) 0.5025(2) 0.0368(13) Uani 1 1 d . . . . .
N14 N 0.9075(3) 0.3319(2) 0.4973(2) 0.0491(13) Uani 1 1 d . . . . .
H14N H 0.8642 0.3191 0.4898 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9438(3) 0.3960(3) 0.5040(3) 0.0491(15) Uani 1 1 d . . . . .
H15O H 0.9829 0.4070 0.5340 0.059 Uiso 1 1 calc R U . . .
H15P H 0.9159 0.4193 0.5125 0.059 Uiso 1 1 calc R U . . .
C16 C 0.9664(4) 0.4152(3) 0.4566(3) 0.0609(18) Uani 1 1 d . . . . .
H16V H 0.9913 0.4590 0.4641 0.091 Uiso 1 1 calc R U . . .
H16W H 0.9280 0.4061 0.4270 0.091 Uiso 1 1 calc R U . . .
H16X H 0.9945 0.3928 0.4480 0.091 Uiso 1 1 calc R U . . .
O21 O 0.5759(3) 0.3479(3) 0.5721(2) 0.0839(18) Uani 1 1 d . . . . .
O22 O 0.6775(2) 0.3590(2) 0.34641(16) 0.0516(10) Uani 1 1 d . . . . .
C21 C 0.5494(5) 0.1971(4) 0.6037(4) 0.088(3) Uani 1 1 d . . . . .
H21A H 0.5428 0.1866 0.6372 0.133 Uiso 1 1 calc R U . . .
H21B H 0.5573 0.1639 0.5839 0.133 Uiso 1 1 calc R U . . .
H21C H 0.5100 0.2033 0.5838 0.133 Uiso 1 1 calc R U . . .
C22 C 0.6052(4) 0.2522(4) 0.6126(4) 0.069(2) Uani 1 1 d . . . . .
H22A H 0.5976 0.2849 0.6340 0.083 Uiso 1 1 calc R U . . .
H22B H 0.6447 0.2456 0.6327 0.083 Uiso 1 1 calc R U . . .
N23 N 0.6175(4) 0.2716(4) 0.5655(3) 0.077(2) Uani 1 1 d . . . . .
H23N H 0.6386 0.2538 0.5486 0.093 Uiso 1 1 calc R U . . .
C24 C 0.5984(4) 0.3157(4) 0.5455(3) 0.063(2) Uani 1 1 d . . . . .
N25 N 0.6099(3) 0.3241(3) 0.5003(2) 0.0542(14) Uani 1 1 d . . . . .
H25N H 0.6237 0.2973 0.4853 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6030(3) 0.3701(3) 0.4728(3) 0.0473(16) Uani 1 1 d . . . . .
C27 C 0.5548(3) 0.3980(3) 0.4808(3) 0.0589(18) Uani 1 1 d . . . . .
H27A H 0.5268 0.3847 0.5029 0.071 Uiso 1 1 calc R U . . .
C28 C 0.5524(4) 0.4457(4) 0.4536(3) 0.065(2) Uani 1 1 d . . . . .
H28A H 0.5228 0.4661 0.4589 0.078 Uiso 1 1 calc R U . . .
C29 C 0.5896(4) 0.4643(3) 0.4206(3) 0.0615(19) Uani 1 1 d . . . . .
H29A H 0.5849 0.4961 0.4025 0.074 Uiso 1 1 calc R U . . .
C30 C 0.6345(3) 0.4369(3) 0.4130(3) 0.0535(16) Uani 1 1 d . . . . .
H30A H 0.6612 0.4506 0.3901 0.064 Uiso 1 1 calc R U . . .
C31 C 0.6410(3) 0.3889(3) 0.4390(2) 0.0461(14) Uani 1 1 d . . . . .
N32 N 0.6874(3) 0.3619(2) 0.4335(2) 0.0464(12) Uani 1 1 d . . . . .
H32N H 0.7067 0.3507 0.4612 0.056 Uiso 1 1 calc R U . . .
C33 C 0.7053(3) 0.3512(3) 0.3883(2) 0.0485(14) Uani 1 1 d . . . . .
N34 N 0.7585(3) 0.3331(3) 0.3960(3) 0.0643(16) Uani 1 1 d . . . . .
H34N H 0.7816 0.3359 0.4279 0.077 Uiso 1 1 calc R U . . .
C35 C 0.7778(5) 0.3089(4) 0.3516(3) 0.073(2) Uani 1 1 d . . . . .
H35A H 0.7377 0.2808 0.3258 0.087 Uiso 1 1 calc R U . . .
H35B H 0.8059 0.2850 0.3638 0.087 Uiso 1 1 calc R U . . .
C36 C 0.8142(5) 0.3568(4) 0.3251(3) 0.076(2) Uani 1 1 d . . . . .
H36A H 0.8243 0.3372 0.2954 0.114 Uiso 1 1 calc R U . . .
H36B H 0.8552 0.3835 0.3498 0.114 Uiso 1 1 calc R U . . .
H36C H 0.7869 0.3808 0.3129 0.114 Uiso 1 1 calc R U . . .
O41 O 0.9063(2) 0.99614(18) 0.24788(19) 0.0546(12) Uani 1 1 d . . . . .
O42 O 0.5832(2) 0.91941(19) 0.26879(16) 0.0495(10) Uani 1 1 d . . . . .
C41 C 0.9637(6) 0.9047(6) 0.3369(4) 0.113(4) Uani 1 1 d . . . . .
H41A H 1.0098 0.9103 0.3528 0.169 Uiso 1 1 calc R U . . .
H41B H 0.9355 0.8654 0.3419 0.169 Uiso 1 1 calc R U . . .
H41C H 0.9522 0.9375 0.3534 0.169 Uiso 1 1 calc R U . . .
C42 C 0.9544(4) 0.9057(3) 0.2812(3) 0.0582(18) Uani 1 1 d . . . . .
H42A H 0.9841 0.9448 0.2762 0.070 Uiso 1 1 calc R U . . .
H42B H 0.9663 0.8725 0.2647 0.070 Uiso 1 1 calc R U . . .
N43 N 0.8868(3) 0.8984(3) 0.2557(2) 0.0523(14) Uani 1 1 d . . . . .
H43N H 0.8576 0.8613 0.2465 0.063 Uiso 1 1 calc R U . . .
C44 C 0.8667(3) 0.9455(3) 0.2453(2) 0.0402(13) Uani 1 1 d . . . . .
N45 N 0.7990(2) 0.9310(2) 0.23282(19) 0.0408(12) Uani 1 1 d . . . . .
H45N H 0.7755 0.8934 0.2336 0.049 Uiso 1 1 calc R U . . .
C46 C 0.7642(3) 0.9699(3) 0.2191(2) 0.0413(13) Uani 1 1 d . . . . .
C47 C 0.7853(3) 1.0157(3) 0.1909(2) 0.0483(15) Uani 1 1 d . . . . .
H47A H 0.8253 1.0212 0.1812 0.058 Uiso 1 1 calc R U . . .
C48 C 0.7501(4) 1.0535(3) 0.1766(3) 0.0617(19) Uani 1 1 d . . . . .
H48A H 0.7660 1.0845 0.1576 0.074 Uiso 1 1 calc R U . . .
C49 C 0.6922(4) 1.0458(3) 0.1901(3) 0.0600(18) Uani 1 1 d . . . . .
H49A H 0.6673 1.0712 0.1805 0.072 Uiso 1 1 calc R U . . .
C50 C 0.6701(4) 0.9996(3) 0.2183(2) 0.0533(18) Uani 1 1 d . . . . .
H50A H 0.6303 0.9948 0.2281 0.064 Uiso 1 1 calc R U . . .
C51 C 0.7039(3) 0.9611(3) 0.2323(2) 0.0435(14) Uani 1 1 d . . . . .
N52 N 0.6836(3) 0.9147(2) 0.26002(19) 0.0459(12) Uani 1 1 d . . . . .
H52N H 0.7119 0.8965 0.2705 0.055 Uiso 1 1 calc R U . . .
C53 C 0.6245(3) 0.8937(3) 0.2729(2) 0.0433(13) Uani 1 1 d . . . . .
N54 N 0.6178(3) 0.8424(3) 0.2937(2) 0.0558(14) Uani 1 1 d . . . . .
H54N H 0.6517 0.8300 0.3012 0.067 Uiso 1 1 calc R U . . .
C55 C 0.5556(4) 0.8072(3) 0.3038(3) 0.0588(17) Uani 1 1 d . . . . .
H55A H 0.5206 0.7917 0.2708 0.071 Uiso 1 1 calc R U . . .
H55B H 0.5422 0.8335 0.3273 0.071 Uiso 1 1 calc R U . . .
C56 C 0.5647(4) 0.7539(3) 0.3290(3) 0.063(2) Uani 1 1 d . . . . .
H56A H 0.5233 0.7301 0.3359 0.095 Uiso 1 1 calc R U . . .
H56B H 0.5990 0.7695 0.3619 0.095 Uiso 1 1 calc R U . . .
H56C H 0.5777 0.7279 0.3055 0.095 Uiso 1 1 calc R U . . .
O61 O 0.8510(2) 0.1544(2) 0.1313(2) 0.0595(12) Uani 1 1 d . . . . .
O62 O 0.9340(3) 0.1751(2) -0.1005(2) 0.0725(14) Uani 1 1 d . . . . .
C61 C 0.8528(17) 0.2858(7) 0.1702(10) 0.33(2) Uani 1 1 d . . . . .
H61A H 0.8512 0.3048 0.2041 0.497 Uiso 1 1 calc R U . . .
H61B H 0.8598 0.3163 0.1476 0.497 Uiso 1 1 calc R U . . .
H61C H 0.8890 0.2697 0.1751 0.497 Uiso 1 1 calc R U . . .
C62 C 0.7860(12) 0.2324(11) 0.1444(7) 0.211(12) Uani 1 1 d . . . . .
H62A H 0.7781 0.2021 0.1676 0.253 Uiso 1 1 calc R U . . .
H62B H 0.7493 0.2486 0.1392 0.253 Uiso 1 1 calc R U . . .
N63 N 0.7885(8) 0.2034(8) 0.0941(4) 0.223(9) Uani 1 1 d . . . . .
H63N H 0.7647 0.2080 0.0650 0.267 Uiso 1 1 calc R U . . .
C64 C 0.8269(4) 0.1699(5) 0.0922(4) 0.073(2) Uani 1 1 d . . . . .
N65 N 0.8321(3) 0.1536(3) 0.0440(2) 0.0595(15) Uani 1 1 d . . . . .
H65N H 0.8057 0.1604 0.0175 0.071 Uiso 1 1 calc R U . . .
C66 C 0.8774(3) 0.1263(3) 0.0335(3) 0.0444(15) Uani 1 1 d . . . . .
C67 C 0.8839(4) 0.0771(3) 0.0574(3) 0.0602(19) Uani 1 1 d . . . . .
H67A H 0.8584 0.0628 0.0809 0.072 Uiso 1 1 calc R U . . .
C68 C 0.9282(4) 0.0492(3) 0.0463(4) 0.066(2) Uani 1 1 d . . . . .
H68A H 0.9340 0.0166 0.0629 0.080 Uiso 1 1 calc R U . . .
C69 C 0.9628(4) 0.0697(3) 0.0112(3) 0.068(2) Uani 1 1 d . . . . .
H69A H 0.9923 0.0506 0.0031 0.082 Uiso 1 1 calc R U . . .
C70 C 0.9563(3) 0.1166(3) -0.0123(3) 0.0578(18) Uani 1 1 d . . . . .
H70A H 0.9820 0.1299 -0.0360 0.069 Uiso 1 1 calc R U . . .
C71 C 0.9125(3) 0.1461(3) -0.0027(3) 0.0459(14) Uani 1 1 d . . . . .
N72 N 0.9049(2) 0.1946(2) -0.0256(2) 0.0391(11) Uani 1 1 d . . . . .
H72N H 0.8906 0.2196 -0.0086 0.047 Uiso 1 1 calc R U . . .
C73 C 0.9173(3) 0.2081(3) -0.0726(2) 0.0472(14) Uani 1 1 d . . . . .
N74 N 0.9073(3) 0.2591(3) -0.0845(2) 0.0567(15) Uani 1 1 d . . . . .
H74N H 0.8952 0.2804 -0.0620 0.068 Uiso 1 1 calc R U . . .
C75 C 0.9149(4) 0.2804(4) -0.1311(3) 0.0593(17) Uani 1 1 d . . . . .
H75A H 0.8747 0.2888 -0.1473 0.071 Uiso 1 1 calc R U . . .
H75B H 0.9184 0.2477 -0.1554 0.071 Uiso 1 1 calc R U . . .
C76 C 0.9737(5) 0.3371(4) -0.1247(4) 0.083(3) Uani 1 1 d . . . . .
H76A H 0.9754 0.3483 -0.1589 0.124 Uiso 1 1 calc R U . . .
H76B H 1.0139 0.3293 -0.1092 0.124 Uiso 1 1 calc R U . . .
H76C H 0.9698 0.3704 -0.1019 0.124 Uiso 1 1 calc R U . . .
O81 O 0.8650(3) 0.6223(2) 0.18182(18) 0.0584(12) Uani 1 1 d . . . . .
O82 O 0.5777(2) 0.52145(18) 0.23703(19) 0.0503(11) Uani 1 1 d . . . . .
C81 C 0.9461(5) 0.7706(4) 0.1736(4) 0.092(3) Uani 1 1 d . . . . .
H81A H 0.9705 0.7838 0.1478 0.138 Uiso 1 1 calc R U . . .
H81B H 0.9683 0.7489 0.1962 0.138 Uiso 1 1 calc R U . . .
H81C H 0.9442 0.8063 0.1947 0.138 Uiso 1 1 calc R U . . .
C82 C 0.8827(5) 0.7322(3) 0.1483(4) 0.075(2) Uani 1 1 d . . . . .
H82A H 0.8853 0.6970 0.1263 0.090 Uiso 1 1 calc R U . . .
H82B H 0.8612 0.7543 0.1249 0.090 Uiso 1 1 calc R U . . .
N83 N 0.8425(3) 0.7101(2) 0.1827(2) 0.0565(14) Uani 1 1 d . . . . .
H83N H 0.8212 0.7321 0.1945 0.068 Uiso 1 1 calc R U . . .
C84 C 0.8373(3) 0.6555(2) 0.1970(2) 0.0423(13) Uani 1 1 d . . . . .
N85 N 0.7960(2) 0.6409(2) 0.22938(18) 0.0416(11) Uani 1 1 d . . . . .
H85N H 0.7777 0.6677 0.2374 0.050 Uiso 1 1 calc R U . . .
C86 C 0.7800(3) 0.5868(2) 0.2512(2) 0.0423(13) Uani 1 1 d . . . . .
C87 C 0.8220(4) 0.5557(3) 0.2616(2) 0.0486(16) Uani 1 1 d . . . . .
H87A H 0.8636 0.5701 0.2541 0.058 Uiso 1 1 calc R U . . .
C88 C 0.8057(4) 0.5034(3) 0.2828(2) 0.0514(17) Uani 1 1 d . . . . .
H88A H 0.8341 0.4803 0.2874 0.062 Uiso 1 1 calc R U . . .
C89 C 0.7456(4) 0.4850(3) 0.2974(3) 0.0571(18) Uani 1 1 d . . . . .
H89A H 0.7344 0.4503 0.3136 0.068 Uiso 1 1 calc R U . . .
C90 C 0.7041(4) 0.5165(3) 0.2884(2) 0.0495(16) Uani 1 1 d . . . . .
H90A H 0.6643 0.5038 0.2989 0.059 Uiso 1 1 calc R U . . .
C91 C 0.7180(3) 0.5676(3) 0.2640(2) 0.0397(14) Uani 1 1 d . . . . .
N92 N 0.6762(2) 0.6000(2) 0.25401(18) 0.0418(11) Uani 1 1 d . . . . .
H92N H 0.6943 0.6399 0.2584 0.050 Uiso 1 1 calc R U . . .
C93 C 0.6092(3) 0.5762(3) 0.2379(2) 0.0443(15) Uani 1 1 d . . . . .
N94 N 0.5801(3) 0.6162(2) 0.2214(2) 0.0512(13) Uani 1 1 d . . . . .
H94N H 0.6040 0.6551 0.2271 0.061 Uiso 1 1 calc R U . . .
C95 C 0.5111(3) 0.5969(3) 0.1946(5) 0.082(3) Uani 1 1 d . . . . .
H95A H 0.4850 0.5741 0.2165 0.098 Uiso 1 1 calc R U . . .
H95B H 0.5029 0.5688 0.1617 0.098 Uiso 1 1 calc R U . . .
C96 C 0.4882(4) 0.6474(3) 0.1824(3) 0.0664(19) Uani 1 1 d . . . . .
H96A H 0.4414 0.6311 0.1639 0.100 Uiso 1 1 calc R U . . .
H96B H 0.5133 0.6700 0.1603 0.100 Uiso 1 1 calc R U . . .
H96C H 0.4945 0.6746 0.2148 0.100 Uiso 1 1 calc R U . . .
O101 O 0.3757(3) 0.0680(2) 0.25613(18) 0.0547(12) Uani 1 1 d . . . . .
O102 O 0.2906(2) 0.20842(18) 0.05155(14) 0.0408(10) Uani 1 1 d . . . . .
C101 C 0.2471(4) 0.0809(4) 0.3478(3) 0.062(2) Uani 1 1 d . . . . .
H10R H 0.2467 0.0604 0.3780 0.093 Uiso 1 1 calc R U . . .
H10S H 0.2063 0.0599 0.3205 0.093 Uiso 1 1 calc R U . . .
H10T H 0.2506 0.1232 0.3582 0.093 Uiso 1 1 calc R U . . .
C102 C 0.3039(4) 0.0797(3) 0.3277(2) 0.0475(16) Uani 1 1 d . . . . .
H10U H 0.3451 0.1005 0.3554 0.057 Uiso 1 1 calc R U . . .
H10V H 0.3007 0.0370 0.3176 0.057 Uiso 1 1 calc R U . . .
N103 N 0.3056(3) 0.1099(2) 0.28261(19) 0.0403(12) Uani 1 1 d . . . . .
H103 H 0.2811 0.1327 0.2755 0.048 Uiso 1 1 calc R U . . .
C104 C 0.3453(3) 0.1029(3) 0.2516(2) 0.0411(14) Uani 1 1 d . . . . .
N105 N 0.3453(2) 0.1396(2) 0.21410(18) 0.0374(11) Uani 1 1 d . . . . .
H105 H 0.3184 0.1605 0.2126 0.045 Uiso 1 1 calc R U . . .
C106 C 0.3846(3) 0.1469(2) 0.1776(2) 0.0353(13) Uani 1 1 d . . . . .
C107 C 0.4340(3) 0.1217(3) 0.1792(3) 0.0453(15) Uani 1 1 d . . . . .
H10W H 0.4426 0.0983 0.2051 0.054 Uiso 1 1 calc R U . . .
C108 C 0.4709(3) 0.1310(3) 0.1422(3) 0.0467(15) Uani 1 1 d . . . . .
H10X H 0.5033 0.1124 0.1422 0.056 Uiso 1 1 calc R U . . .
C109 C 0.4606(3) 0.1675(3) 0.1055(2) 0.0449(15) Uani 1 1 d . . . . .
H10Y H 0.4865 0.1744 0.0811 0.054 Uiso 1 1 calc R U . . .
C110 C 0.4125(3) 0.1934(3) 0.1048(2) 0.0392(14) Uani 1 1 d . . . . .
H11Q H 0.4058 0.2186 0.0800 0.047 Uiso 1 1 calc R U . . .
C111 C 0.3734(3) 0.1830(2) 0.14013(19) 0.0295(11) Uani 1 1 d . . . . .
N112 N 0.3241(2) 0.20927(19) 0.13922(16) 0.0320(10) Uani 1 1 d . . . . .
H112 H 0.3166 0.2192 0.1694 0.038 Uiso 1 1 calc R U . . .
C113 C 0.2869(3) 0.2208(2) 0.0964(2) 0.0325(12) Uani 1 1 d . . . . .
N114 N 0.2454(3) 0.2488(2) 0.10820(18) 0.0413(12) Uani 1 1 d . . . . .
H114 H 0.2503 0.2638 0.1409 0.050 Uiso 1 1 calc R U . . .
C115 C 0.1939(4) 0.2546(4) 0.0688(3) 0.0569(19) Uani 1 1 d . . . . .
H11R H 0.2077 0.2578 0.0360 0.068 Uiso 1 1 calc R U . . .
H11S H 0.1853 0.2921 0.0797 0.068 Uiso 1 1 calc R U . . .
C116 C 0.1341(5) 0.2020(5) 0.0601(4) 0.096(3) Uani 1 1 d . . . . .
H11T H 0.0995 0.2063 0.0326 0.144 Uiso 1 1 calc R U . . .
H11U H 0.1199 0.1996 0.0923 0.144 Uiso 1 1 calc R U . . .
H11V H 0.1428 0.1649 0.0494 0.144 Uiso 1 1 calc R U . . .
O121 O 0.6811(3) 0.4476(3) -0.0995(3) 0.0814(19) Uani 1 1 d . . . . .
O122 O 0.5311(3) 0.1997(2) 0.00876(19) 0.0624(13) Uani 1 1 d . . . . .
C121 C 0.8341(6) 0.4181(6) -0.1451(6) 0.122(4) Uani 1 1 d . . . . .
H12Y H 0.8554 0.4489 -0.1639 0.182 Uiso 1 1 calc R U . . .
H12Z H 0.8109 0.3792 -0.1691 0.182 Uiso 1 1 calc R U . . .
H13O H 0.8673 0.4133 -0.1167 0.182 Uiso 1 1 calc R U . . .
C122 C 0.7902(5) 0.4362(5) -0.1249(4) 0.092(3) Uani 1 1 d . . . . .
H13P H 0.7583 0.4424 -0.1541 0.110 Uiso 1 1 calc R U . . .
H13Z H 0.8145 0.4764 -0.1021 0.110 Uiso 1 1 calc R U . . .
N123 N 0.7530(3) 0.3968(2) -0.0952(2) 0.0505(13) Uani 1 1 d . . . . .
H123 H 0.7650 0.3670 -0.0842 0.061 Uiso 1 1 calc R U . . .
C124 C 0.7001(3) 0.4066(3) -0.0847(3) 0.0458(15) Uani 1 1 d . . . . .
N125 N 0.6685(3) 0.3665(2) -0.0549(2) 0.0383(11) Uani 1 1 d . . . . .
H125 H 0.6836 0.3369 -0.0482 0.046 Uiso 1 1 calc R U . . .
C126 C 0.6161(3) 0.3686(3) -0.0351(2) 0.0339(12) Uani 1 1 d . . . . .
C127 C 0.5871(4) 0.4135(3) -0.0413(3) 0.0502(16) Uani 1 1 d . . . . .
H13Q H 0.6025 0.4441 -0.0607 0.060 Uiso 1 1 calc R U . . .
C128 C 0.5358(4) 0.4133(4) -0.0190(3) 0.0554(18) Uani 1 1 d . . . . .
H13R H 0.5170 0.4443 -0.0230 0.066 Uiso 1 1 calc R U . . .
C129 C 0.5117(4) 0.3690(4) 0.0088(3) 0.0544(18) Uani 1 1 d . . . . .
H13S H 0.4766 0.3696 0.0237 0.065 Uiso 1 1 calc R U . . .
C130 C 0.5386(3) 0.3242(3) 0.0148(2) 0.0472(16) Uani 1 1 d . . . . .
H13T H 0.5216 0.2937 0.0339 0.057 Uiso 1 1 calc R U . . .
C131 C 0.5898(3) 0.3227(3) -0.0064(2) 0.0368(13) Uani 1 1 d . . . . .
N132 N 0.6189(3) 0.2770(2) -0.00020(19) 0.0402(11) Uani 1 1 d . . . . .
H132 H 0.6606 0.2871 -0.0003 0.048 Uiso 1 1 calc R U . . .
C133 C 0.5877(3) 0.2174(3) 0.0060(2) 0.0465(15) Uani 1 1 d . . . . .
N134 N 0.6262(4) 0.1826(3) 0.0083(2) 0.0622(16) Uani 1 1 d . . . . .
H134 H 0.6662 0.1977 0.0044 0.075 Uiso 1 1 calc R U . . .
C135 C 0.6022(6) 0.1211(3) 0.0172(3) 0.087(3) Uani 1 1 d . . . . .
H13U H 0.6249 0.0968 0.0014 0.104 Uiso 1 1 calc R U . . .
H13V H 0.5546 0.1027 0.0001 0.104 Uiso 1 1 calc R U . . .
C136 C 0.6140(7) 0.1195(5) 0.0753(4) 0.111(4) Uani 1 1 d . . . . .
H13W H 0.5971 0.0772 0.0804 0.166 Uiso 1 1 calc R U . . .
H13X H 0.5911 0.1432 0.0909 0.166 Uiso 1 1 calc R U . . .
H13Y H 0.6613 0.1369 0.0921 0.166 Uiso 1 1 calc R U . . .
O141 O 0.2178(3) 0.2763(2) 0.45456(15) 0.0502(11) Uani 1 1 d . . . . .
O142 O 0.1376(3) 0.4233(2) 0.2510(2) 0.0543(12) Uani 1 1 d . . . . .
C141 C 0.3909(5) 0.2597(8) 0.4326(4) 0.146(6) Uani 1 1 d . . . . .
H14O H 0.4212 0.2551 0.4632 0.218 Uiso 1 1 calc R U . . .
H14P H 0.4089 0.3003 0.4244 0.218 Uiso 1 1 calc R U . . .
H14Q H 0.3850 0.2287 0.4029 0.218 Uiso 1 1 calc R U . . .
C142 C 0.3301(5) 0.2526(5) 0.4433(3) 0.081(3) Uani 1 1 d . . . . .
H14R H 0.3373 0.2826 0.4747 0.097 Uiso 1 1 calc R U . . .
H14S H 0.3127 0.2115 0.4517 0.097 Uiso 1 1 calc R U . . .
N143 N 0.2807(3) 0.2599(3) 0.40191(19) 0.0497(14) Uani 1 1 d . . . . .
H143 H 0.2843 0.2550 0.3697 0.060 Uiso 1 1 calc R U . . .
C144 C 0.2294(3) 0.2740(3) 0.4114(2) 0.0383(14) Uani 1 1 d . . . . .
N145 N 0.1922(2) 0.2853(2) 0.36793(16) 0.0338(10) Uani 1 1 d . . . . .
H145 H 0.2025 0.2779 0.3385 0.041 Uiso 1 1 calc R U . . .
C146 C 0.1396(3) 0.3074(2) 0.3647(2) 0.0363(13) Uani 1 1 d . . . . .
C147 C 0.1006(3) 0.2968(3) 0.4003(2) 0.0400(14) Uani 1 1 d . . . . .
H14T H 0.1099 0.2744 0.4269 0.048 Uiso 1 1 calc R U . . .
C148 C 0.0488(3) 0.3185(3) 0.3971(3) 0.0491(16) Uani 1 1 d . . . . .
H14U H 0.0239 0.3128 0.4222 0.059 Uiso 1 1 calc R U . . .
C149 C 0.0337(4) 0.3486(3) 0.3569(3) 0.0528(17) Uani 1 1 d . . . . .
H14V H -0.0026 0.3625 0.3538 0.063 Uiso 1 1 calc R U . . .
C150 C 0.0716(4) 0.3587(3) 0.3205(3) 0.0470(15) Uani 1 1 d . . . . .
H15Q H 0.0605 0.3790 0.2927 0.056 Uiso 1 1 calc R U . . .
C151 C 0.1258(3) 0.3390(2) 0.3250(2) 0.0342(12) Uani 1 1 d . . . . .
N152 N 0.1648(2) 0.3484(2) 0.28890(18) 0.0343(10) Uani 1 1 d . . . . .
H152 H 0.1906 0.3265 0.2890 0.041 Uiso 1 1 calc R U . . .
C153 C 0.1673(3) 0.3873(3) 0.2539(2) 0.0416(14) Uani 1 1 d . . . . .
N154 N 0.2059(3) 0.3816(2) 0.22198(19) 0.0386(11) Uani 1 1 d . . . . .
H154 H 0.2284 0.3568 0.2270 0.046 Uiso 1 1 calc R U . . .
C155 C 0.2108(4) 0.4158(3) 0.1794(3) 0.0529(17) Uani 1 1 d . . . . .
H15R H 0.2083 0.4564 0.1900 0.063 Uiso 1 1 calc R U . . .
H15S H 0.1738 0.3940 0.1485 0.063 Uiso 1 1 calc R U . . .
C156 C 0.2749(5) 0.4229(4) 0.1660(4) 0.074(3) Uani 1 1 d . . . . .
H15T H 0.2781 0.4459 0.1375 0.111 Uiso 1 1 calc R U . . .
H15U H 0.2770 0.3827 0.1552 0.111 Uiso 1 1 calc R U . . .
H15V H 0.3114 0.4449 0.1966 0.111 Uiso 1 1 calc R U . . .
O1W O 0.5351(3) 0.0923(3) -0.2927(3) 0.0829(16) Uani 1 1 d . . . . .
O2W O 0.5591(3) -0.0166(3) -0.3255(2) 0.0815(16) Uani 1 1 d . . . . .


_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
S1 O14A 1.453(6) . ?
S1 O11A 1.472(4) . ?
S1 O12A 1.479(7) . ?
S1 O13A 1.491(5) . ?
S2 O21A 1.427(5) . ?
S2 O24A 1.444(5) . ?
S2 O22A 1.469(6) . ?
S2 O23A 1.521(5) . ?
S3 O33A 1.460(10) . ?
S3 O34A 1.481(10) . ?
S3 O32A 1.484(10) . ?
S3 O31A 1.497(10) . ?
S4 O42A 1.464(5) . ?
S4 O41A 1.470(5) . ?
S4 O44A 1.472(4) . ?
S4 O43A 1.479(4) . ?
S1' O14' 1.420(18) . ?
S1' O11' 1.464(18) . ?
S1' O13' 1.509(18) . ?
S1' O12' 1.54(2) . ?
S3' O34' 1.423(17) . ?
S3' O31' 1.482(17) . ?
S3' O32' 1.506(17) . ?
S3' O33' 1.534(18) . ?
S4' O43' 1.44(5) . ?
S4' O42' 1.48(5) . ?
S4' O44' 1.49(6) . ?
S4' O41' 1.59(5) . ?
N1A C1A 1.516(6) . ?
N1A C13A 1.519(6) . ?
N1A C9A 1.522(6) . ?
N1A C5A 1.528(7) . ?
C1A C2A 1.510(8) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.514(8) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.495(11) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A C6A 1.514(8) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.505(9) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.494(9) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A C10A 1.523(7) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.517(8) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.523(9) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.510(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.516(8) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C15A C16A 1.529(9) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
N1B C9B 1.506(8) . ?
N1B C1B 1.516(7) . ?
N1B C5B 1.516(7) . ?
N1B C13B 1.524(6) . ?
C1B C2B 1.538(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.509(8) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.483(11) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C5B C6B 1.526(8) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.507(9) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.517(9) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B C10B 1.522(10) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.74(2) . ?
C10B C12B 2.03(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.10(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.531(8) . ?
C13B H13B 0.9900 . ?
C13B H13C 0.9900 . ?
C14B C15B 1.518(8) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15B C16B 1.517(9) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
N1C C9C 1.508(9) . ?
N1C C5C 1.513(8) . ?
N1C C1C 1.523(7) . ?
N1C C13C 1.547(9) . ?
C1C C2C 1.516(9) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C C3C 1.525(8) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C3C C4C 1.530(10) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C C6C 1.494(9) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C C7C 1.532(9) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C7C C8C 1.485(11) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C9C C10C 1.505(10) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C10C C11C 1.551(13) . ?
C10C H10E 0.9900 . ?
C10C H10F 0.9900 . ?
C11C C12C 1.536(12) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C H12G 0.9800 . ?
C12C H12H 0.9800 . ?
C12C H12I 0.9800 . ?
C13C C14C 1.519(9) . ?
C13C H13D 0.9900 . ?
C13C H13E 0.9900 . ?
C14C C15C 1.553(12) . ?
C14C H14W 0.9900 . ?
C14C H14X 0.9900 . ?
C15C C16C 1.541(10) . ?
C15C H15W 0.9900 . ?
C15C H15X 0.9900 . ?
C16C H16Y 0.9800 . ?
C16C H16Z 0.9800 . ?
C16C H17A 0.9800 . ?
N1D C13D 1.498(8) . ?
N1D C5D 1.499(8) . ?
N1D C1D 1.520(8) . ?
N1D C9D 1.537(8) . ?
C1D C2D 1.518(9) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C2D C3D 1.550(10) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.424(13) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C5D C6D 1.516(8) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C6D C7D 1.510(9) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D C8D 1.511(9) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C9D C10D 1.503(10) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D C11D 1.560(12) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D C12D 1.506(12) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D H12J 0.9800 . ?
C12D H12K 0.9800 . ?
C12D H12L 0.9800 . ?
C13D C14D 1.527(10) . ?
C13D H13F 0.9900 . ?
C13D H13G 0.9900 . ?
C14D C15D 1.515(12) . ?
C14D H14E 0.9900 . ?
C14D H14F 0.9900 . ?
C15D C16D 1.528(15) . ?
C15D H15E 0.9900 . ?
C15D H15F 0.9900 . ?
C16D H16G 0.9800 . ?
C16D H16H 0.9800 . ?
C16D H16I 0.9800 . ?
N1E C5E 1.501(7) . ?
N1E C9E 1.521(6) . ?
N1E C13E 1.525(7) . ?
N1E C1E 1.537(6) . ?
C1E C2E 1.532(7) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E C3E 1.525(8) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.535(9) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C5E C6E 1.501(8) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C6E C7E 1.535(8) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C7E C8E 1.520(9) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C9E C10E 1.521(7) . ?
C9E H9EA 0.9900 . ?
C9E H9EB 0.9900 . ?
C10E C11E 1.527(8) . ?
C10E H10I 0.9900 . ?
C10E H10J 0.9900 . ?
C11E C12E 1.507(9) . ?
C11E H11I 0.9900 . ?
C11E H11J 0.9900 . ?
C12E H12M 0.9800 . ?
C12E H19Z 0.9800 . ?
C12E H12O 0.9800 . ?
C13E C14E 1.505(7) . ?
C13E H13H 0.9900 . ?
C13E H13I 0.9900 . ?
C14E C15E 1.530(8) . ?
C14E H14G 0.9900 . ?
C14E H14H 0.9900 . ?
C15E C16E 1.552(8) . ?
C15E H15G 0.9900 . ?
C15E H15H 0.9900 . ?
C16E H16J 0.9800 . ?
C16E H16K 0.9800 . ?
C16E H16L 0.9800 . ?
N1F C9F 1.502(7) . ?
N1F C5F 1.509(7) . ?
N1F C1F 1.529(7) . ?
N1F C13F 1.548(7) . ?
C1F C2F 1.508(9) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2F C3F 1.521(10) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F C4F 1.468(10) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F H4FA 0.9800 . ?
C4F H4FB 0.9800 . ?
C4F H4FC 0.9800 . ?
C5F C6F 1.512(8) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C6F C7F 1.522(8) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C7F C8F 1.534(8) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
C9F C10F 1.531(9) . ?
C9F H9FA 0.9900 . ?
C9F H9FB 0.9900 . ?
C10F C11F 1.498(9) . ?
C10F H10K 0.9900 . ?
C10F H10L 0.9900 . ?
C11F C12F 1.523(11) . ?
C11F H11K 0.9900 . ?
C11F H11L 0.9900 . ?
C12F H12P 0.9800 . ?
C12F H12Q 0.9800 . ?
C12F H12R 0.9800 . ?
C13F C14F 1.521(8) . ?
C13F H13J 0.9900 . ?
C13F H13K 0.9900 . ?
C14F C15F 1.542(9) . ?
C14F H14I 0.9900 . ?
C14F H14J 0.9900 . ?
C15F C16F 1.513(9) . ?
C15F H15I 0.9900 . ?
C15F H15J 0.9900 . ?
C16F H16M 0.9800 . ?
C16F H16N 0.9800 . ?
C16F H16O 0.9800 . ?
N1G C1G 1.501(8) . ?
N1G C5G 1.510(8) . ?
N1G C9G 1.518(8) . ?
N1G C13G 1.529(7) . ?
C1G C2G 1.536(9) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G C3G 1.519(9) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G C4G 1.525(10) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C5G C6G 1.532(10) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C6G C7G 1.543(10) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C7G C8G 1.519(12) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
C9G C10G 1.502(11) . ?
C9G H9GA 0.9900 . ?
C9G H9GB 0.9900 . ?
C10G C11G 1.528(9) . ?
C10G H10M 0.9900 . ?
C10G H10N 0.9900 . ?
C11G C12G 1.530(14) . ?
C11G H11M 0.9900 . ?
C11G H11N 0.9900 . ?
C12G H12S 0.9800 . ?
C12G H12T 0.9800 . ?
C12G H12U 0.9800 . ?
C13G C14G 1.525(9) . ?
C13G H13L 0.9900 . ?
C13G H13M 0.9900 . ?
C14G C15G 1.512(10) . ?
C14G H14K 0.9900 . ?
C14G H14L 0.9900 . ?
C15G C16G 1.534(10) . ?
C15G H15K 0.9900 . ?
C15G H15L 0.9900 . ?
C16G H16P 0.9800 . ?
C16G H16Q 0.9800 . ?
C16G H16R 0.9800 . ?
N1H C13H 1.511(7) . ?
N1H C5H 1.522(7) . ?
N1H C1H 1.524(7) . ?
N1H C9H 1.527(7) . ?
C1H C2H 1.515(10) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C2H C3H 1.521(10) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H C4H 1.052(17) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H H4HA 0.9800 . ?
C4H H4HB 0.9800 . ?
C4H H4HC 0.9800 . ?
C5H C6H 1.514(9) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C6H C7H 1.524(11) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C7H C8H 1.491(14) . ?
C7H H7HA 0.9900 . ?
C7H H7HB 0.9900 . ?
C8H H8HA 0.9800 . ?
C8H H8HB 0.9800 . ?
C8H H8HC 0.9800 . ?
C9H C10H 1.507(8) . ?
C9H H9HA 0.9900 . ?
C9H H9HB 0.9900 . ?
C10H C11H 1.538(8) . ?
C10H H10O 0.9900 . ?
C10H H10P 0.9900 . ?
C11H C12H 1.537(9) . ?
C11H H11O 0.9900 . ?
C11H H11P 0.9900 . ?
C12H H12V 0.9800 . ?
C12H H12W 0.9800 . ?
C12H H12X 0.9800 . ?
C13H C14H 1.506(9) . ?
C13H H13N 0.9900 . ?
C13H H19Y 0.9900 . ?
C14H C15H 1.544(9) . ?
C14H H14M 0.9900 . ?
C14H H19N 0.9900 . ?
C15H C16H 1.520(10) . ?
C15H H15M 0.9900 . ?
C15H H15N 0.9900 . ?
C16H H16S 0.9800 . ?
C16H H16T 0.9800 . ?
C16H H16U 0.9800 . ?
O1 C4 1.224(8) . ?
O2 C13 1.237(7) . ?
C1 C2 1.492(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N3 1.454(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C4 1.333(9) . ?
N3 H3N 0.8800 . ?
C4 N5 1.399(8) . ?
N5 C6 1.386(8) . ?
N5 H5N 0.8800 . ?
C6 C7 1.404(8) . ?
C6 C11 1.423(8) . ?
C7 C8 1.375(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.368(10) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(8) . ?
C10 H10Q 0.9500 . ?
C11 N12 1.419(7) . ?
N12 C13 1.387(7) . ?
N12 H12N 0.8800 . ?
C13 N14 1.346(8) . ?
N14 C15 1.441(8) . ?
N14 H14N 0.8800 . ?
C15 C16 1.517(9) . ?
C15 H15O 0.9900 . ?
C15 H15P 0.9900 . ?
C16 H16V 0.9800 . ?
C16 H16W 0.9800 . ?
C16 H16X 0.9800 . ?
O21 C24 1.265(9) . ?
O22 C33 1.218(8) . ?
C21 C22 1.440(12) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N23 1.431(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N23 C24 1.353(11) . ?
N23 H23N 0.8800 . ?
C24 N25 1.308(10) . ?
N25 C26 1.396(9) . ?
N25 H25N 0.8800 . ?
C26 C31 1.377(10) . ?
C26 C27 1.456(10) . ?
C27 C28 1.406(12) . ?
C27 H27A 0.9500 . ?
C28 C29 1.345(13) . ?
C28 H28A 0.9500 . ?
C29 C30 1.380(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.412(10) . ?
C30 H30A 0.9500 . ?
C31 N32 1.391(8) . ?
N32 C33 1.372(8) . ?
N32 H32N 0.8800 . ?
C33 N34 1.357(9) . ?
N34 C35 1.464(10) . ?
N34 H34N 0.8800 . ?
C35 C36 1.501(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O41 C44 1.224(7) . ?
O42 C53 1.237(7) . ?
C41 C42 1.463(12) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N43 1.454(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N43 C44 1.350(9) . ?
N43 H43N 0.8800 . ?
C44 N45 1.385(8) . ?
N45 C46 1.398(8) . ?
N45 H45N 0.8800 . ?
C46 C47 1.393(9) . ?
C46 C51 1.414(9) . ?
C47 C48 1.385(10) . ?
C47 H47A 0.9500 . ?
C48 C49 1.369(11) . ?
C48 H48A 0.9500 . ?
C49 C50 1.404(9) . ?
C49 H49A 0.9500 . ?
C50 C51 1.376(10) . ?
C50 H50A 0.9500 . ?
C51 N52 1.392(8) . ?
N52 C53 1.378(8) . ?
N52 H52N 0.8800 . ?
C53 N54 1.356(8) . ?
N54 C55 1.466(8) . ?
N54 H54N 0.8800 . ?
C55 C56 1.528(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O61 C64 1.211(9) . ?
O62 C73 1.214(8) . ?
C61 C62 1.57(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N63 1.466(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
N63 C64 1.332(11) . ?
N63 H63N 0.8800 . ?
C64 N65 1.346(11) . ?
N65 C66 1.409(9) . ?
N65 H65N 0.8800 . ?
C66 C71 1.393(10) . ?
C66 C67 1.407(9) . ?
C67 C68 1.402(12) . ?
C67 H67A 0.9500 . ?
C68 C69 1.367(13) . ?
C68 H68A 0.9500 . ?
C69 C70 1.351(11) . ?
C69 H69A 0.9500 . ?
C70 C71 1.410(9) . ?
C70 H70A 0.9500 . ?
C71 N72 1.386(8) . ?
N72 C73 1.385(8) . ?
N72 H72N 0.8800 . ?
C73 N74 1.342(9) . ?
N74 C75 1.412(9) . ?
N74 H74N 0.8800 . ?
C75 C76 1.508(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O81 C84 1.222(7) . ?
O82 C93 1.252(7) . ?
C81 C82 1.386(13) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 N83 1.438(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
N83 C84 1.354(8) . ?
N83 H83N 0.8800 . ?
C84 N85 1.381(7) . ?
N85 C86 1.428(7) . ?
N85 H85N 0.8800 . ?
C86 C87 1.354(10) . ?
C86 C91 1.434(9) . ?
C87 C88 1.383(9) . ?
C87 H87A 0.9500 . ?
C88 C89 1.418(11) . ?
C88 H88A 0.9500 . ?
C89 C90 1.350(11) . ?
C89 H89A 0.9500 . ?
C90 C91 1.405(9) . ?
C90 H90A 0.9500 . ?
C91 N92 1.373(9) . ?
N92 C93 1.366(8) . ?
N92 H92N 0.8800 . ?
C93 N94 1.355(9) . ?
N94 C95 1.446(10) . ?
N94 H94N 0.8800 . ?
C95 C96 1.468(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O101 C104 1.213(8) . ?
O102 C113 1.231(6) . ?
C101 C102 1.476(11) . ?
C101 H10R 0.9800 . ?
C101 H10S 0.9800 . ?
C101 H10T 0.9800 . ?
C102 N103 1.459(7) . ?
C102 H10U 0.9900 . ?
C102 H10V 0.9900 . ?
N103 C104 1.364(8) . ?
N103 H103 0.8800 . ?
C104 N105 1.387(8) . ?
N105 C106 1.428(7) . ?
N105 H105 0.8800 . ?
C106 C107 1.396(9) . ?
C106 C111 1.407(8) . ?
C107 C108 1.402(9) . ?
C107 H10W 0.9500 . ?
C108 C109 1.395(10) . ?
C108 H10X 0.9500 . ?
C109 C110 1.383(10) . ?
C109 H10Y 0.9500 . ?
C110 C111 1.402(7) . ?
C110 H11Q 0.9500 . ?
C111 N112 1.410(8) . ?
N112 C113 1.364(7) . ?
N112 H112 0.8800 . ?
C113 N114 1.355(8) . ?
N114 C115 1.427(9) . ?
N114 H114 0.8800 . ?
C115 C116 1.457(13) . ?
C115 H11R 0.9900 . ?
C115 H11S 0.9900 . ?
C116 H11T 0.9800 . ?
C116 H11U 0.9800 . ?
C116 H11V 0.9800 . ?
O121 C124 1.232(8) . ?
O122 C133 1.213(8) . ?
C121 C122 1.360(14) . ?
C121 H12Y 0.9800 . ?
C121 H12Z 0.9800 . ?
C121 H13O 0.9800 . ?
C122 N123 1.455(9) . ?
C122 H13P 0.9900 . ?
C122 H13Z 0.9900 . ?
N123 C124 1.342(9) . ?
N123 H123 0.8800 . ?
C124 N125 1.411(8) . ?
N125 C126 1.386(8) . ?
N125 H125 0.8800 . ?
C126 C127 1.405(9) . ?
C126 C131 1.434(8) . ?
C127 C128 1.389(11) . ?
C127 H13Q 0.9500 . ?
C128 C129 1.377(12) . ?
C128 H13R 0.9500 . ?
C129 C130 1.369(11) . ?
C129 H13S 0.9500 . ?
C130 C131 1.381(9) . ?
C130 H13T 0.9500 . ?
C131 N132 1.422(8) . ?
N132 C133 1.398(8) . ?
N132 H132 0.8800 . ?
C133 N134 1.352(10) . ?
N134 C135 1.438(9) . ?
N134 H134 0.8800 . ?
C135 C136 1.525(12) . ?
C135 H13U 0.9900 . ?
C135 H13V 0.9900 . ?
C136 H13W 0.9800 . ?
C136 H13X 0.9800 . ?
C136 H13Y 0.9800 . ?
O141 C144 1.234(7) . ?
O142 C153 1.223(8) . ?
C141 C142 1.398(14) . ?
C141 H14O 0.9800 . ?
C141 H14P 0.9800 . ?
C141 H14Q 0.9800 . ?
C142 N143 1.444(10) . ?
C142 H14R 0.9900 . ?
C142 H14S 0.9900 . ?
N143 C144 1.345(9) . ?
N143 H143 0.8800 . ?
C144 N145 1.374(8) . ?
N145 C146 1.407(8) . ?
N145 H145 0.8800 . ?
C146 C151 1.390(8) . ?
C146 C147 1.405(8) . ?
C147 C148 1.386(10) . ?
C147 H14T 0.9500 . ?
C148 C149 1.382(11) . ?
C148 H14U 0.9500 . ?
C149 C150 1.407(9) . ?
C149 H14V 0.9500 . ?
C150 C151 1.404(9) . ?
C150 H15Q 0.9500 . ?
C151 N152 1.415(7) . ?
N152 C153 1.369(8) . ?
N152 H152 0.8800 . ?
C153 N154 1.355(8) . ?
N154 C155 1.461(8) . ?
N154 H154 0.8800 . ?
C155 C156 1.500(11) . ?
C155 H15R 0.9900 . ?
C155 H15S 0.9900 . ?
C156 H15T 0.9800 . ?
C156 H15U 0.9800 . ?
C156 H15V 0.9800 . ?

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
O14A S1 O11A 110.2(4) . . ?
O14A S1 O12A 112.7(6) . . ?
O11A S1 O12A 108.7(4) . . ?
O14A S1 O13A 108.4(3) . . ?
O11A S1 O13A 107.4(3) . . ?
O12A S1 O13A 109.1(5) . . ?
O21A S2 O24A 113.8(4) . . ?
O21A S2 O22A 114.2(4) . . ?
O24A S2 O22A 111.7(4) . . ?
O21A S2 O23A 106.7(3) . . ?
O24A S2 O23A 105.6(3) . . ?
O22A S2 O23A 103.7(4) . . ?
O33A S3 O34A 112.3(7) . . ?
O33A S3 O32A 110.7(6) . . ?
O34A S3 O32A 110.5(7) . . ?
O33A S3 O31A 107.6(7) . . ?
O34A S3 O31A 108.1(6) . . ?
O32A S3 O31A 107.4(6) . . ?
O42A S4 O41A 110.4(3) . . ?
O42A S4 O44A 109.6(3) . . ?
O41A S4 O44A 110.9(3) . . ?
O42A S4 O43A 109.1(3) . . ?
O41A S4 O43A 107.1(3) . . ?
O44A S4 O43A 109.6(3) . . ?
O14' S1' O11' 118.0(18) . . ?
O14' S1' O13' 112.8(18) . . ?
O11' S1' O13' 112.7(17) . . ?
O14' S1' O12' 106(2) . . ?
O11' S1' O12' 104(2) . . ?
O13' S1' O12' 101(2) . . ?
O34' S3' O31' 114.0(13) . . ?
O34' S3' O32' 113.1(13) . . ?
O31' S3' O32' 109.2(12) . . ?
O34' S3' O33' 108.7(13) . . ?
O31' S3' O33' 105.1(12) . . ?
O32' S3' O33' 106.1(12) . . ?
O43' S4' O42' 117(3) . . ?
O43' S4' O44' 99(3) . . ?
O42' S4' O44' 110(3) . . ?
O43' S4' O41' 105(3) . . ?
O42' S4' O41' 111(3) . . ?
O44' S4' O41' 115(3) . . ?
C1A N1A C13A 110.8(4) . . ?
C1A N1A C9A 111.1(4) . . ?
C13A N1A C9A 105.7(4) . . ?
C1A N1A C5A 106.3(4) . . ?
C13A N1A C5A 111.4(4) . . ?
C9A N1A C5A 111.6(4) . . ?
C2A C1A N1A 114.8(4) . . ?
C2A C1A H1AA 108.6 . . ?
N1A C1A H1AA 108.6 . . ?
C2A C1A H1AB 108.6 . . ?
N1A C1A H1AB 108.6 . . ?
H1AA C1A H1AB 107.5 . . ?
C1A C2A C3A 110.9(5) . . ?
C1A C2A H2AA 109.5 . . ?
C3A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
C3A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 108.0 . . ?
C4A C3A C2A 114.7(6) . . ?
C4A C3A H3AA 108.6 . . ?
C2A C3A H3AA 108.6 . . ?
C4A C3A H3AB 108.6 . . ?
C2A C3A H3AB 108.6 . . ?
H3AA C3A H3AB 107.6 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C6A C5A N1A 114.8(4) . . ?
C6A C5A H5AA 108.6 . . ?
N1A C5A H5AA 108.6 . . ?
C6A C5A H5AB 108.6 . . ?
N1A C5A H5AB 108.6 . . ?
H5AA C5A H5AB 107.5 . . ?
C7A C6A C5A 109.9(5) . . ?
C7A C6A H6AA 109.7 . . ?
C5A C6A H6AA 109.7 . . ?
C7A C6A H6AB 109.7 . . ?
C5A C6A H6AB 109.7 . . ?
H6AA C6A H6AB 108.2 . . ?
C8A C7A C6A 112.8(5) . . ?
C8A C7A H7AA 109.0 . . ?
C6A C7A H7AA 109.0 . . ?
C8A C7A H7AB 109.0 . . ?
C6A C7A H7AB 109.0 . . ?
H7AA C7A H7AB 107.8 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1A C9A C10A 115.9(4) . . ?
N1A C9A H9AA 108.3 . . ?
C10A C9A H9AA 108.3 . . ?
N1A C9A H9AB 108.3 . . ?
C10A C9A H9AB 108.3 . . ?
H9AA C9A H9AB 107.4 . . ?
C11A C10A C9A 108.7(5) . . ?
C11A C10A H10A 110.0 . . ?
C9A C10A H10A 110.0 . . ?
C11A C10A H10B 110.0 . . ?
C9A C10A H10B 110.0 . . ?
H10A C10A H10B 108.3 . . ?
C10A C11A C12A 112.9(5) . . ?
C10A C11A H11A 109.0 . . ?
C12A C11A H11A 109.0 . . ?
C10A C11A H11B 109.0 . . ?
C12A C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C14A C13A N1A 117.2(4) . . ?
C14A C13A H13A 121.4 . . ?
N1A C13A H13A 121.4 . . ?
C13A C14A C15A 109.3(5) . . ?
C13A C14A H14A 109.8 . . ?
C15A C14A H14A 109.8 . . ?
C13A C14A H14B 109.8 . . ?
C15A C14A H14B 109.8 . . ?
H14A C14A H14B 108.3 . . ?
C14A C15A C16A 113.0(5) . . ?
C14A C15A H15A 109.0 . . ?
C16A C15A H15A 109.0 . . ?
C14A C15A H15B 109.0 . . ?
C16A C15A H15B 109.0 . . ?
H15A C15A H15B 107.8 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C9B N1B C1B 105.9(4) . . ?
C9B N1B C5B 111.7(5) . . ?
C1B N1B C5B 111.2(5) . . ?
C9B N1B C13B 112.0(5) . . ?
C1B N1B C13B 110.4(4) . . ?
C5B N1B C13B 105.8(4) . . ?
N1B C1B C2B 115.1(4) . . ?
N1B C1B H1BA 108.5 . . ?
C2B C1B H1BA 108.5 . . ?
N1B C1B H1BB 108.5 . . ?
C2B C1B H1BB 108.5 . . ?
H1BA C1B H1BB 107.5 . . ?
C3B C2B C1B 110.0(5) . . ?
C3B C2B H2BA 109.7 . . ?
C1B C2B H2BA 109.7 . . ?
C3B C2B H2BB 109.7 . . ?
C1B C2B H2BB 109.7 . . ?
H2BA C2B H2BB 108.2 . . ?
C4B C3B C2B 113.5(6) . . ?
C4B C3B H3BA 108.9 . . ?
C2B C3B H3BA 108.9 . . ?
C4B C3B H3BB 108.9 . . ?
C2B C3B H3BB 108.9 . . ?
H3BA C3B H3BB 107.7 . . ?
C3B C4B H4BA 109.5 . . ?
C3B C4B H4BB 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
C3B C4B H4BC 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
N1B C5B C6B 117.0(4) . . ?
N1B C5B H5BA 108.0 . . ?
C6B C5B H5BA 108.0 . . ?
N1B C5B H5BB 108.0 . . ?
C6B C5B H5BB 108.0 . . ?
H5BA C5B H5BB 107.3 . . ?
C7B C6B C5B 109.1(5) . . ?
C7B C6B H6BA 109.9 . . ?
C5B C6B H6BA 109.9 . . ?
C7B C6B H6BB 109.9 . . ?
C5B C6B H6BB 109.9 . . ?
H6BA C6B H6BB 108.3 . . ?
C6B C7B C8B 112.2(6) . . ?
C6B C7B H7BA 109.2 . . ?
C8B C7B H7BA 109.2 . . ?
C6B C7B H7BB 109.2 . . ?
C8B C7B H7BB 109.2 . . ?
H7BA C7B H7BB 107.9 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N1B C9B C10B 116.2(5) . . ?
N1B C9B H9BA 108.2 . . ?
C10B C9B H9BA 108.2 . . ?
N1B C9B H9BB 108.2 . . ?
C10B C9B H9BB 108.2 . . ?
H9BA C9B H9BB 107.4 . . ?
C9B C10B C11B 112.0(9) . . ?
C9B C10B C12B 106.5(7) . . ?
C11B C10B C12B 32.9(8) . . ?
C9B C10B H10C 109.2 . . ?
C11B C10B H10C 109.2 . . ?
C12B C10B H10C 136.9 . . ?
C9B C10B H10D 109.2 . . ?
C11B C10B H10D 109.2 . . ?
C12B C10B H10D 81.7 . . ?
H10C C10B H10D 107.9 . . ?
C12B C11B C10B 88(2) . . ?
C12B C11B H11C 113.9 . . ?
C10B C11B H11C 113.9 . . ?
C12B C11B H11D 113.9 . . ?
C10B C11B H11D 113.9 . . ?
H11C C11B H11D 111.1 . . ?
C11B C12B C10B 58.8(19) . . ?
C11B C12B H12D 109.5 . . ?
C10B C12B H12D 168.2 . . ?
C11B C12B H12E 109.5 . . ?
C10B C12B H12E 77.6 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
C10B C12B H12F 75.7 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N1B C13B C14B 116.8(4) . . ?
N1B C13B H13B 108.1 . . ?
C14B C13B H13B 108.1 . . ?
N1B C13B H13C 108.1 . . ?
C14B C13B H13C 108.1 . . ?
H13B C13B H13C 107.3 . . ?
C15B C14B C13B 109.1(5) . . ?
C15B C14B H14C 109.9 . . ?
C13B C14B H14C 109.9 . . ?
C15B C14B H14D 109.9 . . ?
C13B C14B H14D 109.9 . . ?
H14C C14B H14D 108.3 . . ?
C16B C15B C14B 112.8(5) . . ?
C16B C15B H15C 109.0 . . ?
C14B C15B H15C 109.0 . . ?
C16B C15B H15D 109.0 . . ?
C14B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C9C N1C C5C 106.6(5) . . ?
C9C N1C C1C 111.8(6) . . ?
C5C N1C C1C 111.1(5) . . ?
C9C N1C C13C 112.0(6) . . ?
C5C N1C C13C 109.1(6) . . ?
C1C N1C C13C 106.3(5) . . ?
C2C C1C N1C 114.2(5) . . ?
C2C C1C H1CA 108.7 . . ?
N1C C1C H1CA 108.7 . . ?
C2C C1C H1CB 108.7 . . ?
N1C C1C H1CB 108.7 . . ?
H1CA C1C H1CB 107.6 . . ?
C1C C2C C3C 111.0(5) . . ?
C1C C2C H2CA 109.4 . . ?
C3C C2C H2CA 109.4 . . ?
C1C C2C H2CB 109.4 . . ?
C3C C2C H2CB 109.4 . . ?
H2CA C2C H2CB 108.0 . . ?
C2C C3C C4C 111.5(6) . . ?
C2C C3C H3CA 109.3 . . ?
C4C C3C H3CA 109.3 . . ?
C2C C3C H3CB 109.3 . . ?
C4C C3C H3CB 109.3 . . ?
H3CA C3C H3CB 108.0 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C6C C5C N1C 116.5(5) . . ?
C6C C5C H5CA 108.2 . . ?
N1C C5C H5CA 108.2 . . ?
C6C C5C H5CB 108.2 . . ?
N1C C5C H5CB 108.2 . . ?
H5CA C5C H5CB 107.3 . . ?
C5C C6C C7C 110.5(5) . . ?
C5C C6C H6CA 109.6 . . ?
C7C C6C H6CA 109.6 . . ?
C5C C6C H6CB 109.6 . . ?
C7C C6C H6CB 109.6 . . ?
H6CA C6C H6CB 108.1 . . ?
C8C C7C C6C 112.4(6) . . ?
C8C C7C H7CA 109.1 . . ?
C6C C7C H7CA 109.1 . . ?
C8C C7C H7CB 109.1 . . ?
C6C C7C H7CB 109.1 . . ?
H7CA C7C H7CB 107.9 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C10C C9C N1C 115.8(6) . . ?
C10C C9C H9CA 108.3 . . ?
N1C C9C H9CA 108.3 . . ?
C10C C9C H9CB 108.3 . . ?
N1C C9C H9CB 108.3 . . ?
H9CA C9C H9CB 107.4 . . ?
C9C C10C C11C 108.7(6) . . ?
C9C C10C H10E 109.9 . . ?
C11C C10C H10E 109.9 . . ?
C9C C10C H10F 109.9 . . ?
C11C C10C H10F 109.9 . . ?
H10E C10C H10F 108.3 . . ?
C12C C11C C10C 111.9(9) . . ?
C12C C11C H11E 109.2 . . ?
C10C C11C H11E 109.2 . . ?
C12C C11C H11F 109.2 . . ?
C10C C11C H11F 109.2 . . ?
H11E C11C H11F 107.9 . . ?
C11C C12C H12G 109.5 . . ?
C11C C12C H12H 109.5 . . ?
H12G C12C H12H 109.5 . . ?
C11C C12C H12I 109.5 . . ?
H12G C12C H12I 109.5 . . ?
H12H C12C H12I 109.5 . . ?
C14C C13C N1C 114.5(6) . . ?
C14C C13C H13D 108.6 . . ?
N1C C13C H13D 108.6 . . ?
C14C C13C H13E 108.6 . . ?
N1C C13C H13E 108.6 . . ?
H13D C13C H13E 107.6 . . ?
C13C C14C C15C 108.1(6) . . ?
C13C C14C H14W 110.1 . . ?
C15C C14C H14W 110.1 . . ?
C13C C14C H14X 110.1 . . ?
C15C C14C H14X 110.1 . . ?
H14W C14C H14X 108.4 . . ?
C16C C15C C14C 111.3(7) . . ?
C16C C15C H15W 109.4 . . ?
C14C C15C H15W 109.4 . . ?
C16C C15C H15X 109.4 . . ?
C14C C15C H15X 109.4 . . ?
H15W C15C H15X 108.0 . . ?
C15C C16C H16Y 109.5 . . ?
C15C C16C H16Z 109.5 . . ?
H16Y C16C H16Z 109.5 . . ?
C15C C16C H17A 109.5 . . ?
H16Y C16C H17A 109.5 . . ?
H16Z C16C H17A 109.5 . . ?
C13D N1D C5D 110.8(5) . . ?
C13D N1D C1D 112.0(5) . . ?
C5D N1D C1D 106.6(4) . . ?
C13D N1D C9D 105.4(4) . . ?
C5D N1D C9D 111.7(5) . . ?
C1D N1D C9D 110.5(5) . . ?
C2D C1D N1D 114.8(5) . . ?
C2D C1D H1DA 108.6 . . ?
N1D C1D H1DA 108.6 . . ?
C2D C1D H1DB 108.6 . . ?
N1D C1D H1DB 108.6 . . ?
H1DA C1D H1DB 107.6 . . ?
C1D C2D C3D 109.0(6) . . ?
C1D C2D H2DA 109.9 . . ?
C3D C2D H2DA 109.9 . . ?
C1D C2D H2DB 109.9 . . ?
C3D C2D H2DB 109.9 . . ?
H2DA C2D H2DB 108.3 . . ?
C4D C3D C2D 113.3(7) . . ?
C4D C3D H3DA 108.9 . . ?
C2D C3D H3DA 108.9 . . ?
C4D C3D H3DB 108.9 . . ?
C2D C3D H3DB 108.9 . . ?
H3DA C3D H3DB 107.7 . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
C3D C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
N1D C5D C6D 115.9(4) . . ?
N1D C5D H5DA 108.3 . . ?
C6D C5D H5DA 108.3 . . ?
N1D C5D H5DB 108.3 . . ?
C6D C5D H5DB 108.3 . . ?
H5DA C5D H5DB 107.4 . . ?
C7D C6D C5D 108.8(5) . . ?
C7D C6D H6DA 109.9 . . ?
C5D C6D H6DA 109.9 . . ?
C7D C6D H6DB 109.9 . . ?
C5D C6D H6DB 109.9 . . ?
H6DA C6D H6DB 108.3 . . ?
C6D C7D C8D 113.0(5) . . ?
C6D C7D H7DA 109.0 . . ?
C8D C7D H7DA 109.0 . . ?
C6D C7D H7DB 109.0 . . ?
C8D C7D H7DB 109.0 . . ?
H7DA C7D H7DB 107.8 . . ?
C7D C8D H8DA 109.5 . . ?
C7D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
C7D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
C10D C9D N1D 116.0(5) . . ?
C10D C9D H9DA 108.3 . . ?
N1D C9D H9DA 108.3 . . ?
C10D C9D H9DB 108.3 . . ?
N1D C9D H9DB 108.3 . . ?
H9DA C9D H9DB 107.4 . . ?
C9D C10D C11D 109.7(7) . . ?
C9D C10D H10G 109.7 . . ?
C11D C10D H10G 109.7 . . ?
C9D C10D H10H 109.7 . . ?
C11D C10D H10H 109.7 . . ?
H10G C10D H10H 108.2 . . ?
C12D C11D C10D 113.0(7) . . ?
C12D C11D H11G 109.0 . . ?
C10D C11D H11G 109.0 . . ?
C12D C11D H11H 109.0 . . ?
C10D C11D H11H 109.0 . . ?
H11G C11D H11H 107.8 . . ?
C11D C12D H12J 109.5 . . ?
C11D C12D H12K 109.5 . . ?
H12J C12D H12K 109.5 . . ?
C11D C12D H12L 109.5 . . ?
H12J C12D H12L 109.5 . . ?
H12K C12D H12L 109.5 . . ?
N1D C13D C14D 115.4(5) . . ?
N1D C13D H13F 108.4 . . ?
C14D C13D H13F 108.4 . . ?
N1D C13D H13G 108.4 . . ?
C14D C13D H13G 108.4 . . ?
H13F C13D H13G 107.5 . . ?
C15D C14D C13D 112.7(7) . . ?
C15D C14D H14E 109.1 . . ?
C13D C14D H14E 109.1 . . ?
C15D C14D H14F 109.1 . . ?
C13D C14D H14F 109.1 . . ?
H14E C14D H14F 107.8 . . ?
C14D C15D C16D 113.0(8) . . ?
C14D C15D H15E 109.0 . . ?
C16D C15D H15E 109.0 . . ?
C14D C15D H15F 109.0 . . ?
C16D C15D H15F 109.0 . . ?
H15E C15D H15F 107.8 . . ?
C15D C16D H16G 109.5 . . ?
C15D C16D H16H 109.5 . . ?
H16G C16D H16H 109.5 . . ?
C15D C16D H16I 109.5 . . ?
H16G C16D H16I 109.5 . . ?
H16H C16D H16I 109.5 . . ?
C5E N1E C9E 111.8(4) . . ?
C5E N1E C13E 106.7(4) . . ?
C9E N1E C13E 110.4(4) . . ?
C5E N1E C1E 111.7(4) . . ?
C9E N1E C1E 105.6(4) . . ?
C13E N1E C1E 110.6(4) . . ?
C2E C1E N1E 115.0(4) . . ?
C2E C1E H1EA 108.5 . . ?
N1E C1E H1EA 108.5 . . ?
C2E C1E H1EB 108.5 . . ?
N1E C1E H1EB 108.5 . . ?
H1EA C1E H1EB 107.5 . . ?
C3E C2E C1E 109.8(5) . . ?
C3E C2E H2EA 109.7 . . ?
C1E C2E H2EA 109.7 . . ?
C3E C2E H2EB 109.7 . . ?
C1E C2E H2EB 109.7 . . ?
H2EA C2E H2EB 108.2 . . ?
C2E C3E C4E 110.7(6) . . ?
C2E C3E H3EA 109.5 . . ?
C4E C3E H3EA 109.5 . . ?
C2E C3E H3EB 109.5 . . ?
C4E C3E H3EB 109.5 . . ?
H3EA C3E H3EB 108.1 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
C6E C5E N1E 117.0(4) . . ?
C6E C5E H5EA 108.1 . . ?
N1E C5E H5EA 108.1 . . ?
C6E C5E H5EB 108.1 . . ?
N1E C5E H5EB 108.1 . . ?
H5EA C5E H5EB 107.3 . . ?
C5E C6E C7E 108.8(4) . . ?
C5E C6E H6EA 109.9 . . ?
C7E C6E H6EA 109.9 . . ?
C5E C6E H6EB 109.9 . . ?
C7E C6E H6EB 109.9 . . ?
H6EA C6E H6EB 108.3 . . ?
C8E C7E C6E 112.7(5) . . ?
C8E C7E H7EA 109.1 . . ?
C6E C7E H7EA 109.1 . . ?
C8E C7E H7EB 109.1 . . ?
C6E C7E H7EB 109.1 . . ?
H7EA C7E H7EB 107.8 . . ?
C7E C8E H8EA 109.5 . . ?
C7E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C7E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C10E C9E N1E 115.0(4) . . ?
C10E C9E H9EA 108.5 . . ?
N1E C9E H9EA 108.5 . . ?
C10E C9E H9EB 108.5 . . ?
N1E C9E H9EB 108.5 . . ?
H9EA C9E H9EB 107.5 . . ?
C9E C10E C11E 110.0(4) . . ?
C9E C10E H10I 109.7 . . ?
C11E C10E H10I 109.7 . . ?
C9E C10E H10J 109.7 . . ?
C11E C10E H10J 109.7 . . ?
H10I C10E H10J 108.2 . . ?
C12E C11E C10E 111.2(5) . . ?
C12E C11E H11I 109.4 . . ?
C10E C11E H11I 109.4 . . ?
C12E C11E H11J 109.4 . . ?
C10E C11E H11J 109.4 . . ?
H11I C11E H11J 108.0 . . ?
C11E C12E H12M 109.5 . . ?
C11E C12E H19Z 109.5 . . ?
H12M C12E H19Z 109.5 . . ?
C11E C12E H12O 109.5 . . ?
H12M C12E H12O 109.5 . . ?
H19Z C12E H12O 109.5 . . ?
C14E C13E N1E 115.5(4) . . ?
C14E C13E H13H 108.4 . . ?
N1E C13E H13H 108.4 . . ?
C14E C13E H13I 108.4 . . ?
N1E C13E H13I 108.4 . . ?
H13H C13E H13I 107.5 . . ?
C13E C14E C15E 109.6(4) . . ?
C13E C14E H14G 109.8 . . ?
C15E C14E H14G 109.8 . . ?
C13E C14E H14H 109.8 . . ?
C15E C14E H14H 109.8 . . ?
H14G C14E H14H 108.2 . . ?
C14E C15E C16E 112.9(5) . . ?
C14E C15E H15G 109.0 . . ?
C16E C15E H15G 109.0 . . ?
C14E C15E H15H 109.0 . . ?
C16E C15E H15H 109.0 . . ?
H15G C15E H15H 107.8 . . ?
C15E C16E H16J 109.5 . . ?
C15E C16E H16K 109.5 . . ?
H16J C16E H16K 109.5 . . ?
C15E C16E H16L 109.5 . . ?
H16J C16E H16L 109.5 . . ?
H16K C16E H16L 109.5 . . ?
C9F N1F C5F 111.2(5) . . ?
C9F N1F C1F 111.3(5) . . ?
C5F N1F C1F 107.2(4) . . ?
C9F N1F C13F 104.7(4) . . ?
C5F N1F C13F 111.2(5) . . ?
C1F N1F C13F 111.3(5) . . ?
C2F C1F N1F 115.0(5) . . ?
C2F C1F H1FA 108.5 . . ?
N1F C1F H1FA 108.5 . . ?
C2F C1F H1FB 108.5 . . ?
N1F C1F H1FB 108.5 . . ?
H1FA C1F H1FB 107.5 . . ?
C1F C2F C3F 113.5(5) . . ?
C1F C2F H2FA 108.9 . . ?
C3F C2F H2FA 108.9 . . ?
C1F C2F H2FB 108.9 . . ?
C3F C2F H2FB 108.9 . . ?
H2FA C2F H2FB 107.7 . . ?
C4F C3F C2F 112.8(6) . . ?
C4F C3F H3FA 109.0 . . ?
C2F C3F H3FA 109.0 . . ?
C4F C3F H3FB 109.0 . . ?
C2F C3F H3FB 109.0 . . ?
H3FA C3F H3FB 107.8 . . ?
C3F C4F H4FA 109.5 . . ?
C3F C4F H4FB 109.5 . . ?
H4FA C4F H4FB 109.5 . . ?
C3F C4F H4FC 109.5 . . ?
H4FA C4F H4FC 109.5 . . ?
H4FB C4F H4FC 109.5 . . ?
N1F C5F C6F 116.1(4) . . ?
N1F C5F H5FA 108.3 . . ?
C6F C5F H5FA 108.3 . . ?
N1F C5F H5FB 108.3 . . ?
C6F C5F H5FB 108.3 . . ?
H5FA C5F H5FB 107.4 . . ?
C5F C6F C7F 109.5(4) . . ?
C5F C6F H6FA 109.8 . . ?
C7F C6F H6FA 109.8 . . ?
C5F C6F H6FB 109.8 . . ?
C7F C6F H6FB 109.8 . . ?
H6FA C6F H6FB 108.2 . . ?
C6F C7F C8F 113.0(5) . . ?
C6F C7F H7FA 109.0 . . ?
C8F C7F H7FA 109.0 . . ?
C6F C7F H7FB 109.0 . . ?
C8F C7F H7FB 109.0 . . ?
H7FA C7F H7FB 107.8 . . ?
C7F C8F H8FA 109.5 . . ?
C7F C8F H8FB 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
C7F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
N1F C9F C10F 114.4(5) . . ?
N1F C9F H9FA 108.7 . . ?
C10F C9F H9FA 108.7 . . ?
N1F C9F H9FB 108.7 . . ?
C10F C9F H9FB 108.7 . . ?
H9FA C9F H9FB 107.6 . . ?
C11F C10F C9F 110.6(6) . . ?
C11F C10F H10K 109.5 . . ?
C9F C10F H10K 109.5 . . ?
C11F C10F H10L 109.5 . . ?
C9F C10F H10L 109.5 . . ?
H10K C10F H10L 108.1 . . ?
C10F C11F C12F 114.5(7) . . ?
C10F C11F H11K 108.6 . . ?
C12F C11F H11K 108.6 . . ?
C10F C11F H11L 108.6 . . ?
C12F C11F H11L 108.6 . . ?
H11K C11F H11L 107.6 . . ?
C11F C12F H12P 109.5 . . ?
C11F C12F H12Q 109.5 . . ?
H12P C12F H12Q 109.5 . . ?
C11F C12F H12R 109.5 . . ?
H12P C12F H12R 109.5 . . ?
H12Q C12F H12R 109.5 . . ?
C14F C13F N1F 115.1(5) . . ?
C14F C13F H13J 108.5 . . ?
N1F C13F H13J 108.5 . . ?
C14F C13F H13K 108.5 . . ?
N1F C13F H13K 108.5 . . ?
H13J C13F H13K 107.5 . . ?
C13F C14F C15F 108.7(5) . . ?
C13F C14F H14I 109.9 . . ?
C15F C14F H14I 109.9 . . ?
C13F C14F H14J 109.9 . . ?
C15F C14F H14J 109.9 . . ?
H14I C14F H14J 108.3 . . ?
C16F C15F C14F 111.8(5) . . ?
C16F C15F H15I 109.3 . . ?
C14F C15F H15I 109.3 . . ?
C16F C15F H15J 109.3 . . ?
C14F C15F H15J 109.3 . . ?
H15I C15F H15J 107.9 . . ?
C15F C16F H16M 109.5 . . ?
C15F C16F H16N 109.5 . . ?
H16M C16F H16N 109.5 . . ?
C15F C16F H16O 109.5 . . ?
H16M C16F H16O 109.5 . . ?
H16N C16F H16O 109.5 . . ?
C1G N1G C5G 110.9(5) . . ?
C1G N1G C9G 111.1(5) . . ?
C5G N1G C9G 106.4(5) . . ?
C1G N1G C13G 106.7(4) . . ?
C5G N1G C13G 111.3(5) . . ?
C9G N1G C13G 110.6(5) . . ?
N1G C1G C2G 114.9(4) . . ?
N1G C1G H1GA 108.6 . . ?
C2G C1G H1GA 108.6 . . ?
N1G C1G H1GB 108.6 . . ?
C2G C1G H1GB 108.6 . . ?
H1GA C1G H1GB 107.5 . . ?
C3G C2G C1G 109.1(5) . . ?
C3G C2G H2GA 109.9 . . ?
C1G C2G H2GA 109.9 . . ?
C3G C2G H2GB 109.9 . . ?
C1G C2G H2GB 109.9 . . ?
H2GA C2G H2GB 108.3 . . ?
C2G C3G C4G 112.2(5) . . ?
C2G C3G H3GA 109.2 . . ?
C4G C3G H3GA 109.2 . . ?
C2G C3G H3GB 109.2 . . ?
C4G C3G H3GB 109.2 . . ?
H3GA C3G H3GB 107.9 . . ?
C3G C4G H4GA 109.5 . . ?
C3G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
C3G C4G H4GC 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
N1G C5G C6G 114.7(5) . . ?
N1G C5G H5GA 108.6 . . ?
C6G C5G H5GA 108.6 . . ?
N1G C5G H5GB 108.6 . . ?
C6G C5G H5GB 108.6 . . ?
H5GA C5G H5GB 107.6 . . ?
C5G C6G C7G 109.9(6) . . ?
C5G C6G H6GA 109.7 . . ?
C7G C6G H6GA 109.7 . . ?
C5G C6G H6GB 109.7 . . ?
C7G C6G H6GB 109.7 . . ?
H6GA C6G H6GB 108.2 . . ?
C8G C7G C6G 111.9(6) . . ?
C8G C7G H7GA 109.2 . . ?
C6G C7G H7GA 109.2 . . ?
C8G C7G H7GB 109.2 . . ?
C6G C7G H7GB 109.2 . . ?
H7GA C7G H7GB 107.9 . . ?
C7G C8G H8GA 109.5 . . ?
C7G C8G H8GB 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
C7G C8G H8GC 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
C10G C9G N1G 115.1(5) . . ?
C10G C9G H9GA 108.5 . . ?
N1G C9G H9GA 108.5 . . ?
C10G C9G H9GB 108.5 . . ?
N1G C9G H9GB 108.5 . . ?
H9GA C9G H9GB 107.5 . . ?
C9G C10G C11G 110.5(7) . . ?
C9G C10G H10M 109.6 . . ?
C11G C10G H10M 109.6 . . ?
C9G C10G H10N 109.6 . . ?
C11G C10G H10N 109.6 . . ?
H10M C10G H10N 108.1 . . ?
C10G C11G C12G 111.3(8) . . ?
C10G C11G H11M 109.4 . . ?
C12G C11G H11M 109.4 . . ?
C10G C11G H11N 109.4 . . ?
C12G C11G H11N 109.4 . . ?
H11M C11G H11N 108.0 . . ?
C11G C12G H12S 109.5 . . ?
C11G C12G H12T 109.5 . . ?
H12S C12G H12T 109.5 . . ?
C11G C12G H12U 109.5 . . ?
H12S C12G H12U 109.5 . . ?
H12T C12G H12U 109.5 . . ?
C14G C13G N1G 114.6(5) . . ?
C14G C13G H13L 108.6 . . ?
N1G C13G H13L 108.6 . . ?
C14G C13G H13M 108.6 . . ?
N1G C13G H13M 108.6 . . ?
H13L C13G H13M 107.6 . . ?
C15G C14G C13G 110.5(5) . . ?
C15G C14G H14K 109.6 . . ?
C13G C14G H14K 109.6 . . ?
C15G C14G H14L 109.6 . . ?
C13G C14G H14L 109.6 . . ?
H14K C14G H14L 108.1 . . ?
C14G C15G C16G 110.7(6) . . ?
C14G C15G H15K 109.5 . . ?
C16G C15G H15K 109.5 . . ?
C14G C15G H15L 109.5 . . ?
C16G C15G H15L 109.5 . . ?
H15K C15G H15L 108.1 . . ?
C15G C16G H16P 109.5 . . ?
C15G C16G H16Q 109.5 . . ?
H16P C16G H16Q 109.5 . . ?
C15G C16G H16R 109.5 . . ?
H16P C16G H16R 109.5 . . ?
H16Q C16G H16R 109.5 . . ?
C13H N1H C5H 112.7(4) . . ?
C13H N1H C1H 110.9(4) . . ?
C5H N1H C1H 104.7(4) . . ?
C13H N1H C9H 106.6(4) . . ?
C5H N1H C9H 111.6(5) . . ?
C1H N1H C9H 110.5(4) . . ?
C2H C1H N1H 115.2(5) . . ?
C2H C1H H1HA 108.5 . . ?
N1H C1H H1HA 108.5 . . ?
C2H C1H H1HB 108.5 . . ?
N1H C1H H1HB 108.5 . . ?
H1HA C1H H1HB 107.5 . . ?
C1H C2H C3H 110.2(7) . . ?
C1H C2H H2HA 109.6 . . ?
C3H C2H H2HA 109.6 . . ?
C1H C2H H2HB 109.6 . . ?
C3H C2H H2HB 109.6 . . ?
H2HA C2H H2HB 108.1 . . ?
C4H C3H C2H 130.9(14) . . ?
C4H C3H H3HA 104.5 . . ?
C2H C3H H3HA 104.5 . . ?
C4H C3H H3HB 104.5 . . ?
C2H C3H H3HB 104.5 . . ?
H3HA C3H H3HB 105.7 . . ?
C3H C4H H4HA 109.5 . . ?
C3H C4H H4HB 109.5 . . ?
H4HA C4H H4HB 109.5 . . ?
C3H C4H H4HC 109.5 . . ?
H4HA C4H H4HC 109.5 . . ?
H4HB C4H H4HC 109.5 . . ?
C6H C5H N1H 114.1(5) . . ?
C6H C5H H5HA 108.7 . . ?
N1H C5H H5HA 108.7 . . ?
C6H C5H H5HB 108.7 . . ?
N1H C5H H5HB 108.7 . . ?
H5HA C5H H5HB 107.6 . . ?
C5H C6H C7H 106.0(6) . . ?
C5H C6H H6HA 110.5 . . ?
C7H C6H H6HA 110.5 . . ?
C5H C6H H6HB 110.5 . . ?
C7H C6H H6HB 110.5 . . ?
H6HA C6H H6HB 108.7 . . ?
C8H C7H C6H 111.3(8) . . ?
C8H C7H H7HA 109.4 . . ?
C6H C7H H7HA 109.4 . . ?
C8H C7H H7HB 109.4 . . ?
C6H C7H H7HB 109.4 . . ?
H7HA C7H H7HB 108.0 . . ?
C7H C8H H8HA 109.5 . . ?
C7H C8H H8HB 109.5 . . ?
H8HA C8H H8HB 109.5 . . ?
C7H C8H H8HC 109.5 . . ?
H8HA C8H H8HC 109.5 . . ?
H8HB C8H H8HC 109.5 . . ?
C10H C9H N1H 116.0(4) . . ?
C10H C9H H9HA 108.3 . . ?
N1H C9H H9HA 108.3 . . ?
C10H C9H H9HB 108.3 . . ?
N1H C9H H9HB 108.3 . . ?
H9HA C9H H9HB 107.4 . . ?
C9H C10H C11H 109.6(4) . . ?
C9H C10H H10O 109.7 . . ?
C11H C10H H10O 109.7 . . ?
C9H C10H H10P 109.7 . . ?
C11H C10H H10P 109.7 . . ?
H10O C10H H10P 108.2 . . ?
C12H C11H C10H 113.3(5) . . ?
C12H C11H H11O 108.9 . . ?
C10H C11H H11O 108.9 . . ?
C12H C11H H11P 108.9 . . ?
C10H C11H H11P 108.9 . . ?
H11O C11H H11P 107.7 . . ?
C11H C12H H12V 109.5 . . ?
C11H C12H H12W 109.5 . . ?
H12V C12H H12W 109.5 . . ?
C11H C12H H12X 109.5 . . ?
H12V C12H H12X 109.5 . . ?
H12W C12H H12X 109.5 . . ?
C14H C13H N1H 116.5(4) . . ?
C14H C13H H13N 108.2 . . ?
N1H C13H H13N 108.2 . . ?
C14H C13H H19Y 108.2 . . ?
N1H C13H H19Y 108.2 . . ?
H13N C13H H19Y 107.3 . . ?
C13H C14H C15H 109.0(5) . . ?
C13H C14H H14M 109.9 . . ?
C15H C14H H14M 109.9 . . ?
C13H C14H H19N 109.9 . . ?
C15H C14H H19N 109.9 . . ?
H14M C14H H19N 108.3 . . ?
C16H C15H C14H 113.1(6) . . ?
C16H C15H H15M 109.0 . . ?
C14H C15H H15M 109.0 . . ?
C16H C15H H15N 109.0 . . ?
C14H C15H H15N 109.0 . . ?
H15M C15H H15N 107.8 . . ?
C15H C16H H16S 109.5 . . ?
C15H C16H H16T 109.5 . . ?
H16S C16H H16T 109.5 . . ?
C15H C16H H16U 109.5 . . ?
H16S C16H H16U 109.5 . . ?
H16T C16H H16U 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C2 C1 111.1(7) . . ?
N3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 N3 C2 121.4(6) . . ?
C4 N3 H3N 119.3 . . ?
C2 N3 H3N 119.3 . . ?
O1 C4 N3 124.0(6) . . ?
O1 C4 N5 122.0(7) . . ?
N3 C4 N5 113.9(6) . . ?
C6 N5 C4 127.5(5) . . ?
C6 N5 H5N 116.3 . . ?
C4 N5 H5N 116.3 . . ?
N5 C6 C7 124.7(6) . . ?
N5 C6 C11 117.7(5) . . ?
C7 C6 C11 117.6(6) . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10Q 119.8 . . ?
C11 C10 H10Q 119.8 . . ?
C10 C11 N12 121.5(5) . . ?
C10 C11 C6 120.2(5) . . ?
N12 C11 C6 118.3(5) . . ?
C13 N12 C11 125.0(5) . . ?
C13 N12 H12N 117.5 . . ?
C11 N12 H12N 117.5 . . ?
O2 C13 N14 122.5(5) . . ?
O2 C13 N12 122.3(5) . . ?
N14 C13 N12 115.2(5) . . ?
C13 N14 C15 120.4(5) . . ?
C13 N14 H14N 119.8 . . ?
C15 N14 H14N 119.8 . . ?
N14 C15 C16 114.0(6) . . ?
N14 C15 H15O 108.8 . . ?
C16 C15 H15O 108.8 . . ?
N14 C15 H15P 108.8 . . ?
C16 C15 H15P 108.8 . . ?
H15O C15 H15P 107.7 . . ?
C15 C16 H16V 109.5 . . ?
C15 C16 H16W 109.5 . . ?
H16V C16 H16W 109.5 . . ?
C15 C16 H16X 109.5 . . ?
H16V C16 H16X 109.5 . . ?
H16W C16 H16X 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N23 C22 C21 113.2(8) . . ?
N23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
N23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C24 N23 C22 123.7(7) . . ?
C24 N23 H23N 118.1 . . ?
C22 N23 H23N 118.1 . . ?
O21 C24 N25 125.2(8) . . ?
O21 C24 N23 119.9(8) . . ?
N25 C24 N23 114.8(7) . . ?
C24 N25 C26 128.3(6) . . ?
C24 N25 H25N 115.9 . . ?
C26 N25 H25N 115.9 . . ?
C31 C26 N25 120.7(6) . . ?
C31 C26 C27 120.7(6) . . ?
N25 C26 C27 118.6(7) . . ?
C28 C27 C26 115.6(8) . . ?
C28 C27 H27A 122.2 . . ?
C26 C27 H27A 122.2 . . ?
C29 C28 C27 123.8(7) . . ?
C29 C28 H28A 118.1 . . ?
C27 C28 H28A 118.1 . . ?
C28 C29 C30 119.8(7) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C29 C30 C31 120.6(7) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C26 C31 N32 118.6(6) . . ?
C26 C31 C30 119.4(6) . . ?
N32 C31 C30 121.9(6) . . ?
C33 N32 C31 125.2(5) . . ?
C33 N32 H32N 117.4 . . ?
C31 N32 H32N 117.4 . . ?
O22 C33 N34 124.1(6) . . ?
O22 C33 N32 123.3(6) . . ?
N34 C33 N32 112.5(6) . . ?
C33 N34 C35 120.5(6) . . ?
C33 N34 H34N 119.8 . . ?
C35 N34 H34N 119.8 . . ?
N34 C35 C36 114.2(7) . . ?
N34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
N34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N43 C42 C41 111.8(7) . . ?
N43 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
N43 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C44 N43 C42 123.3(5) . . ?
C44 N43 H43N 118.3 . . ?
C42 N43 H43N 118.3 . . ?
O41 C44 N43 121.1(6) . . ?
O41 C44 N45 124.8(6) . . ?
N43 C44 N45 114.0(5) . . ?
C44 N45 C46 126.7(5) . . ?
C44 N45 H45N 116.6 . . ?
C46 N45 H45N 116.6 . . ?
C47 C46 N45 122.6(6) . . ?
C47 C46 C51 118.4(6) . . ?
N45 C46 C51 119.0(5) . . ?
C48 C47 C46 122.4(7) . . ?
C48 C47 H47A 118.8 . . ?
C46 C47 H47A 118.8 . . ?
C49 C48 C47 119.4(7) . . ?
C49 C48 H48A 120.3 . . ?
C47 C48 H48A 120.3 . . ?
C48 C49 C50 118.9(7) . . ?
C48 C49 H49A 120.5 . . ?
C50 C49 H49A 120.5 . . ?
C51 C50 C49 122.6(7) . . ?
C51 C50 H50A 118.7 . . ?
C49 C50 H50A 118.7 . . ?
C50 C51 N52 124.5(6) . . ?
C50 C51 C46 118.3(6) . . ?
N52 C51 C46 117.3(6) . . ?
C53 N52 C51 127.9(5) . . ?
C53 N52 H52N 116.0 . . ?
C51 N52 H52N 116.0 . . ?
O42 C53 N54 123.0(6) . . ?
O42 C53 N52 125.0(6) . . ?
N54 C53 N52 111.9(6) . . ?
C53 N54 C55 121.8(6) . . ?
C53 N54 H54N 119.1 . . ?
C55 N54 H54N 119.1 . . ?
N54 C55 C56 109.1(6) . . ?
N54 C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
N54 C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N63 C62 C61 109.6(17) . . ?
N63 C62 H62A 109.7 . . ?
C61 C62 H62A 109.7 . . ?
N63 C62 H62B 109.7 . . ?
C61 C62 H62B 109.7 . . ?
H62A C62 H62B 108.2 . . ?
C64 N63 C62 120.2(9) . . ?
C64 N63 H63N 119.9 . . ?
C62 N63 H63N 119.9 . . ?
O61 C64 N63 120.3(8) . . ?
O61 C64 N65 125.7(7) . . ?
N63 C64 N65 113.8(7) . . ?
C64 N65 C66 123.8(6) . . ?
C64 N65 H65N 118.1 . . ?
C66 N65 H65N 118.1 . . ?
C71 C66 C67 120.7(7) . . ?
C71 C66 N65 119.4(6) . . ?
C67 C66 N65 119.7(7) . . ?
C68 C67 C66 119.9(8) . . ?
C68 C67 H67A 120.1 . . ?
C66 C67 H67A 120.1 . . ?
C69 C68 C67 118.6(7) . . ?
C69 C68 H68A 120.7 . . ?
C67 C68 H68A 120.7 . . ?
C70 C69 C68 121.9(8) . . ?
C70 C69 H69A 119.1 . . ?
C68 C69 H69A 119.1 . . ?
C69 C70 C71 121.8(8) . . ?
C69 C70 H70A 119.1 . . ?
C71 C70 H70A 119.1 . . ?
N72 C71 C66 119.4(6) . . ?
N72 C71 C70 123.5(7) . . ?
C66 C71 C70 117.1(6) . . ?
C73 N72 C71 127.0(6) . . ?
C73 N72 H72N 116.5 . . ?
C71 N72 H72N 116.5 . . ?
O62 C73 N74 124.0(7) . . ?
O62 C73 N72 122.0(6) . . ?
N74 C73 N72 114.0(6) . . ?
C73 N74 C75 123.7(6) . . ?
C73 N74 H74N 118.1 . . ?
C75 N74 H74N 118.1 . . ?
N74 C75 C76 115.0(7) . . ?
N74 C75 H75A 108.5 . . ?
C76 C75 H75A 108.5 . . ?
N74 C75 H75B 108.5 . . ?
C76 C75 H75B 108.5 . . ?
H75A C75 H75B 107.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81 C82 N83 114.1(8) . . ?
C81 C82 H82A 108.7 . . ?
N83 C82 H82A 108.7 . . ?
C81 C82 H82B 108.7 . . ?
N83 C82 H82B 108.7 . . ?
H82A C82 H82B 107.6 . . ?
C84 N83 C82 120.2(6) . . ?
C84 N83 H83N 119.9 . . ?
C82 N83 H83N 119.9 . . ?
O81 C84 N83 123.6(6) . . ?
O81 C84 N85 124.0(5) . . ?
N83 C84 N85 112.5(5) . . ?
C84 N85 C86 126.5(5) . . ?
C84 N85 H85N 116.8 . . ?
C86 N85 H85N 116.8 . . ?
C87 C86 N85 122.4(6) . . ?
C87 C86 C91 120.5(6) . . ?
N85 C86 C91 117.0(5) . . ?
C86 C87 C88 121.6(7) . . ?
C86 C87 H87A 119.2 . . ?
C88 C87 H87A 119.2 . . ?
C87 C88 C89 118.6(7) . . ?
C87 C88 H88A 120.7 . . ?
C89 C88 H88A 120.7 . . ?
C90 C89 C88 120.2(7) . . ?
C90 C89 H89A 119.9 . . ?
C88 C89 H89A 119.9 . . ?
C89 C90 C91 122.0(7) . . ?
C89 C90 H90A 119.0 . . ?
C91 C90 H90A 119.0 . . ?
N92 C91 C90 123.0(6) . . ?
N92 C91 C86 120.1(5) . . ?
C90 C91 C86 116.9(6) . . ?
C93 N92 C91 126.0(5) . . ?
C93 N92 H92N 117.0 . . ?
C91 N92 H92N 117.0 . . ?
O82 C93 N94 123.2(6) . . ?
O82 C93 N92 122.5(7) . . ?
N94 C93 N92 114.2(5) . . ?
C93 N94 C95 122.0(5) . . ?
C93 N94 H94N 119.0 . . ?
C95 N94 H94N 119.0 . . ?
N94 C95 C96 113.7(6) . . ?
N94 C95 H95A 108.8 . . ?
C96 C95 H95A 108.8 . . ?
N94 C95 H95B 108.8 . . ?
C96 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C102 C101 H10R 109.5 . . ?
C102 C101 H10S 109.5 . . ?
H10R C101 H10S 109.5 . . ?
C102 C101 H10T 109.5 . . ?
H10R C101 H10T 109.5 . . ?
H10S C101 H10T 109.5 . . ?
N103 C102 C101 110.6(6) . . ?
N103 C102 H10U 109.5 . . ?
C101 C102 H10U 109.5 . . ?
N103 C102 H10V 109.5 . . ?
C101 C102 H10V 109.5 . . ?
H10U C102 H10V 108.1 . . ?
C104 N103 C102 119.9(6) . . ?
C104 N103 H103 120.1 . . ?
C102 N103 H103 120.1 . . ?
O101 C104 N103 123.7(6) . . ?
O101 C104 N105 124.8(6) . . ?
N103 C104 N105 111.4(6) . . ?
C104 N105 C106 126.4(5) . . ?
C104 N105 H105 116.8 . . ?
C106 N105 H105 116.8 . . ?
C107 C106 C111 120.0(5) . . ?
C107 C106 N105 122.7(5) . . ?
C111 C106 N105 117.3(5) . . ?
C106 C107 C108 119.6(6) . . ?
C106 C107 H10W 120.2 . . ?
C108 C107 H10W 120.2 . . ?
C109 C108 C107 120.6(6) . . ?
C109 C108 H10X 119.7 . . ?
C107 C108 H10X 119.7 . . ?
C110 C109 C108 119.6(6) . . ?
C110 C109 H10Y 120.2 . . ?
C108 C109 H10Y 120.2 . . ?
C109 C110 C111 120.8(6) . . ?
C109 C110 H11Q 119.6 . . ?
C111 C110 H11Q 119.6 . . ?
C110 C111 C106 119.4(6) . . ?
C110 C111 N112 120.8(5) . . ?
C106 C111 N112 119.8(5) . . ?
C113 N112 C111 126.7(4) . . ?
C113 N112 H112 116.6 . . ?
C111 N112 H112 116.6 . . ?
O102 C113 N114 122.5(5) . . ?
O102 C113 N112 124.4(5) . . ?
N114 C113 N112 113.1(4) . . ?
C113 N114 C115 121.7(5) . . ?
C113 N114 H114 119.1 . . ?
C115 N114 H114 119.1 . . ?
N114 C115 C116 110.4(7) . . ?
N114 C115 H11R 109.6 . . ?
C116 C115 H11R 109.6 . . ?
N114 C115 H11S 109.6 . . ?
C116 C115 H11S 109.6 . . ?
H11R C115 H11S 108.1 . . ?
C115 C116 H11T 109.5 . . ?
C115 C116 H11U 109.5 . . ?
H11T C116 H11U 109.5 . . ?
C115 C116 H11V 109.5 . . ?
H11T C116 H11V 109.5 . . ?
H11U C116 H11V 109.5 . . ?
C122 C121 H12Y 109.5 . . ?
C122 C121 H12Z 109.5 . . ?
H12Y C121 H12Z 109.5 . . ?
C122 C121 H13O 109.5 . . ?
H12Y C121 H13O 109.5 . . ?
H12Z C121 H13O 109.5 . . ?
C121 C122 N123 118.3(9) . . ?
C121 C122 H13P 107.7 . . ?
N123 C122 H13P 107.7 . . ?
C121 C122 H13Z 107.7 . . ?
N123 C122 H13Z 107.7 . . ?
H13P C122 H13Z 107.1 . . ?
C124 N123 C122 119.1(6) . . ?
C124 N123 H123 120.5 . . ?
C122 N123 H123 120.5 . . ?
O121 C124 N123 122.9(6) . . ?
O121 C124 N125 122.8(7) . . ?
N123 C124 N125 114.3(5) . . ?
C126 N125 C124 127.1(5) . . ?
C126 N125 H125 116.5 . . ?
C124 N125 H125 116.5 . . ?
N125 C126 C127 123.7(6) . . ?
N125 C126 C131 118.7(5) . . ?
C127 C126 C131 117.5(6) . . ?
C128 C127 C126 120.2(7) . . ?
C128 C127 H13Q 119.9 . . ?
C126 C127 H13Q 119.9 . . ?
C129 C128 C127 121.2(7) . . ?
C129 C128 H13R 119.4 . . ?
C127 C128 H13R 119.4 . . ?
C130 C129 C128 119.7(7) . . ?
C130 C129 H13S 120.1 . . ?
C128 C129 H13S 120.1 . . ?
C129 C130 C131 121.2(7) . . ?
C129 C130 H13T 119.4 . . ?
C131 C130 H13T 119.4 . . ?
C130 C131 N132 122.2(6) . . ?
C130 C131 C126 120.1(6) . . ?
N132 C131 C126 117.7(5) . . ?
C133 N132 C131 126.3(6) . . ?
C133 N132 H132 116.9 . . ?
C131 N132 H132 116.9 . . ?
O122 C133 N134 124.2(6) . . ?
O122 C133 N132 122.0(6) . . ?
N134 C133 N132 113.8(6) . . ?
C133 N134 C135 120.6(7) . . ?
C133 N134 H134 119.7 . . ?
C135 N134 H134 119.7 . . ?
N134 C135 C136 111.0(7) . . ?
N134 C135 H13U 109.4 . . ?
C136 C135 H13U 109.4 . . ?
N134 C135 H13V 109.4 . . ?
C136 C135 H13V 109.4 . . ?
H13U C135 H13V 108.0 . . ?
C135 C136 H13W 109.5 . . ?
C135 C136 H13X 109.5 . . ?
H13W C136 H13X 109.5 . . ?
C135 C136 H13Y 109.5 . . ?
H13W C136 H13Y 109.5 . . ?
H13X C136 H13Y 109.5 . . ?
C142 C141 H14O 109.5 . . ?
C142 C141 H14P 109.5 . . ?
H14O C141 H14P 109.5 . . ?
C142 C141 H14Q 109.5 . . ?
H14O C141 H14Q 109.5 . . ?
H14P C141 H14Q 109.5 . . ?
C141 C142 N143 115.6(7) . . ?
C141 C142 H14R 108.4 . . ?
N143 C142 H14R 108.4 . . ?
C141 C142 H14S 108.4 . . ?
N143 C142 H14S 108.4 . . ?
H14R C142 H14S 107.4 . . ?
C144 N143 C142 121.7(5) . . ?
C144 N143 H143 119.2 . . ?
C142 N143 H143 119.2 . . ?
O141 C144 N143 122.9(6) . . ?
O141 C144 N145 124.6(6) . . ?
N143 C144 N145 112.6(5) . . ?
C144 N145 C146 128.0(4) . . ?
C144 N145 H145 116.0 . . ?
C146 N145 H145 116.0 . . ?
C151 C146 C147 120.3(6) . . ?
C151 C146 N145 118.9(5) . . ?
C147 C146 N145 120.9(5) . . ?
C148 C147 C146 120.7(6) . . ?
C148 C147 H14T 119.6 . . ?
C146 C147 H14T 119.6 . . ?
C149 C148 C147 119.3(6) . . ?
C149 C148 H14U 120.4 . . ?
C147 C148 H14U 120.4 . . ?
C148 C149 C150 120.6(7) . . ?
C148 C149 H14V 119.7 . . ?
C150 C149 H14V 119.7 . . ?
C151 C150 C149 120.1(6) . . ?
C151 C150 H15Q 119.9 . . ?
C149 C150 H15Q 119.9 . . ?
C146 C151 C150 118.9(5) . . ?
C146 C151 N152 119.6(5) . . ?
C150 C151 N152 121.4(5) . . ?
C153 N152 C151 128.0(5) . . ?
C153 N152 H152 116.0 . . ?
C151 N152 H152 116.0 . . ?
O142 C153 N154 122.8(6) . . ?
O142 C153 N152 124.2(6) . . ?
N154 C153 N152 113.0(5) . . ?
C153 N154 C155 121.2(6) . . ?
C153 N154 H154 119.4 . . ?
C155 N154 H154 119.4 . . ?
N154 C155 C156 109.6(6) . . ?
N154 C155 H15R 109.7 . . ?
C156 C155 H15R 109.7 . . ?
N154 C155 H15S 109.7 . . ?
C156 C155 H15S 109.7 . . ?
H15R C155 H15S 108.2 . . ?
C155 C156 H15T 109.5 . . ?
C155 C156 H15U 109.5 . . ?
H15T C156 H15U 109.5 . . ?
C155 C156 H15V 109.5 . . ?
H15T C156 H15V 109.5 . . ?
H15U C156 H15V 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
C13A N1A C1A C2A 58.6(6) . . . . ?
C9A N1A C1A C2A -58.6(6) . . . . ?
C5A N1A C1A C2A 179.8(5) . . . . ?
N1A C1A C2A C3A -179.6(5) . . . . ?
C1A C2A C3A C4A 179.6(6) . . . . ?
C1A N1A C5A C6A 175.6(5) . . . . ?
C13A N1A C5A C6A -63.6(6) . . . . ?
C9A N1A C5A C6A 54.3(6) . . . . ?
N1A C5A C6A C7A 172.1(5) . . . . ?
C5A C6A C7A C8A -178.3(6) . . . . ?
C1A N1A C9A C10A -56.0(6) . . . . ?
C13A N1A C9A C10A -176.3(5) . . . . ?
C5A N1A C9A C10A 62.4(6) . . . . ?
N1A C9A C10A C11A -175.7(5) . . . . ?
C9A C10A C11A C12A -177.8(6) . . . . ?
C1A N1A C13A C14A 56.2(6) . . . . ?
C9A N1A C13A C14A 176.7(5) . . . . ?
C5A N1A C13A C14A -61.9(6) . . . . ?
N1A C13A C14A C15A 175.4(5) . . . . ?
C13A C14A C15A C16A -179.3(7) . . . . ?
C9B N1B C1B C2B -178.6(5) . . . . ?
C5B N1B C1B C2B 59.9(6) . . . . ?
C13B N1B C1B C2B -57.2(6) . . . . ?
N1B C1B C2B C3B -165.9(5) . . . . ?
C1B C2B C3B C4B -174.2(6) . . . . ?
C9B N1B C5B C6B -65.1(6) . . . . ?
C1B N1B C5B C6B 53.0(7) . . . . ?
C13B N1B C5B C6B 172.8(5) . . . . ?
N1B C5B C6B C7B 176.4(5) . . . . ?
C5B C6B C7B C8B 172.9(6) . . . . ?
C1B N1B C9B C10B -174.5(8) . . . . ?
C5B N1B C9B C10B -53.3(9) . . . . ?
C13B N1B C9B C10B 65.1(9) . . . . ?
N1B C9B C10B C11B 172.1(9) . . . . ?
N1B C9B C10B C12B -153.6(8) . . . . ?
C9B C10B C11B C12B 86.4(17) . . . . ?
C9B N1B C13B C14B 57.9(7) . . . . ?
C1B N1B C13B C14B -59.9(7) . . . . ?
C5B N1B C13B C14B 179.8(5) . . . . ?
N1B C13B C14B C15B -172.0(5) . . . . ?
C13B C14B C15B C16B -178.8(6) . . . . ?
C9C N1C C1C C2C -59.7(7) . . . . ?
C5C N1C C1C C2C 59.2(8) . . . . ?
C13C N1C C1C C2C 177.8(6) . . . . ?
N1C C1C C2C C3C -176.7(6) . . . . ?
C1C C2C C3C C4C 179.5(6) . . . . ?
C9C N1C C5C C6C -177.0(6) . . . . ?
C1C N1C C5C C6C 61.0(8) . . . . ?
C13C N1C C5C C6C -55.9(7) . . . . ?
N1C C5C C6C C7C -168.9(5) . . . . ?
C5C C6C C7C C8C -173.7(6) . . . . ?
C5C N1C C9C C10C -180.0(6) . . . . ?
C1C N1C C9C C10C -58.4(8) . . . . ?
C13C N1C C9C C10C 60.8(8) . . . . ?
N1C C9C C10C C11C -175.6(7) . . . . ?
C9C C10C C11C C12C 177.6(10) . . . . ?
C9C N1C C13C C14C 59.3(9) . . . . ?
C5C N1C C13C C14C -58.4(9) . . . . ?
C1C N1C C13C C14C -178.3(7) . . . . ?
N1C C13C C14C C15C -176.6(9) . . . . ?
C13C C14C C15C C16C -177.9(11) . . . . ?
C13D N1D C1D C2D -69.8(8) . . . . ?
C5D N1D C1D C2D 168.9(6) . . . . ?
C9D N1D C1D C2D 47.3(8) . . . . ?
N1D C1D C2D C3D 166.0(6) . . . . ?
C1D C2D C3D C4D -84.2(9) . . . . ?
C13D N1D C5D C6D 57.3(8) . . . . ?
C1D N1D C5D C6D 179.4(6) . . . . ?
C9D N1D C5D C6D -59.8(7) . . . . ?
N1D C5D C6D C7D 162.8(6) . . . . ?
C5D C6D C7D C8D 179.0(6) . . . . ?
C13D N1D C9D C10D -176.2(6) . . . . ?
C5D N1D C9D C10D -55.8(7) . . . . ?
C1D N1D C9D C10D 62.7(7) . . . . ?
N1D C9D C10D C11D -175.0(6) . . . . ?
C9D C10D C11D C12D 69.5(11) . . . . ?
C5D N1D C13D C14D 52.7(8) . . . . ?
C1D N1D C13D C14D -66.2(7) . . . . ?
C9D N1D C13D C14D 173.6(6) . . . . ?
N1D C13D C14D C15D 166.4(6) . . . . ?
C13D C14D C15D C16D -70.2(10) . . . . ?
C5E N1E C1E C2E 65.4(6) . . . . ?
C9E N1E C1E C2E -172.8(5) . . . . ?
C13E N1E C1E C2E -53.3(6) . . . . ?
N1E C1E C2E C3E -166.0(5) . . . . ?
C1E C2E C3E C4E -178.7(6) . . . . ?
C9E N1E C5E C6E -58.3(6) . . . . ?
C13E N1E C5E C6E -179.2(5) . . . . ?
C1E N1E C5E C6E 59.8(6) . . . . ?
N1E C5E C6E C7E -174.4(5) . . . . ?
C5E C6E C7E C8E 179.9(6) . . . . ?
C5E N1E C9E C10E -54.3(6) . . . . ?
C13E N1E C9E C10E 64.4(6) . . . . ?
C1E N1E C9E C10E -176.0(5) . . . . ?
N1E C9E C10E C11E -166.1(5) . . . . ?
C9E C10E C11E C12E -171.5(6) . . . . ?
C5E N1E C13E C14E 175.0(4) . . . . ?
C9E N1E C13E C14E 53.3(6) . . . . ?
C1E N1E C13E C14E -63.3(5) . . . . ?
N1E C13E C14E C15E 166.3(4) . . . . ?
C13E C14E C15E C16E 175.7(5) . . . . ?
C9F N1F C1F C2F -57.8(7) . . . . ?
C5F N1F C1F C2F -179.7(5) . . . . ?
C13F N1F C1F C2F 58.6(7) . . . . ?
N1F C1F C2F C3F 178.0(6) . . . . ?
C1F C2F C3F C4F 178.8(7) . . . . ?
C9F N1F C5F C6F 57.7(7) . . . . ?
C1F N1F C5F C6F 179.6(5) . . . . ?
C13F N1F C5F C6F -58.6(6) . . . . ?
N1F C5F C6F C7F -176.0(5) . . . . ?
C5F C6F C7F C8F 176.4(6) . . . . ?
C5F N1F C9F C10F 61.3(7) . . . . ?
C1F N1F C9F C10F -58.2(7) . . . . ?
C13F N1F C9F C10F -178.5(5) . . . . ?
N1F C9F C10F C11F -176.4(6) . . . . ?
C9F C10F C11F C12F 179.7(7) . . . . ?
C9F N1F C13F C14F -175.0(5) . . . . ?
C5F N1F C13F C14F -54.8(7) . . . . ?
C1F N1F C13F C14F 64.6(7) . . . . ?
N1F C13F C14F C15F -167.3(5) . . . . ?
C13F C14F C15F C16F -173.2(6) . . . . ?
C5G N1G C1G C2G 59.5(7) . . . . ?
C9G N1G C1G C2G -58.5(7) . . . . ?
C13G N1G C1G C2G -179.1(5) . . . . ?
N1G C1G C2G C3G 172.6(5) . . . . ?
C1G C2G C3G C4G -179.6(6) . . . . ?
C1G N1G C5G C6G 49.7(7) . . . . ?
C9G N1G C5G C6G 170.6(6) . . . . ?
C13G N1G C5G C6G -68.9(7) . . . . ?
N1G C5G C6G C7G 154.5(6) . . . . ?
C5G C6G C7G C8G -82.0(9) . . . . ?
C1G N1G C9G C10G -60.9(7) . . . . ?
C5G N1G C9G C10G 178.3(6) . . . . ?
C13G N1G C9G C10G 57.3(7) . . . . ?
N1G C9G C10G C11G 171.3(6) . . . . ?
C9G C10G C11G C12G -179.1(7) . . . . ?
C1G N1G C13G C14G 175.3(5) . . . . ?
C5G N1G C13G C14G -63.5(7) . . . . ?
C9G N1G C13G C14G 54.5(7) . . . . ?
N1G C13G C14G C15G 175.2(6) . . . . ?
C13G C14G C15G C16G 177.1(6) . . . . ?
C13H N1H C1H C2H 54.7(7) . . . . ?
C5H N1H C1H C2H 176.5(6) . . . . ?
C9H N1H C1H C2H -63.2(7) . . . . ?
N1H C1H C2H C3H 170.2(7) . . . . ?
C1H C2H C3H C4H -145(3) . . . . ?
C13H N1H C5H C6H -64.2(7) . . . . ?
C1H N1H C5H C6H 175.2(6) . . . . ?
C9H N1H C5H C6H 55.6(7) . . . . ?
N1H C5H C6H C7H 170.0(6) . . . . ?
C5H C6H C7H C8H 177.6(9) . . . . ?
C13H N1H C9H C10H -173.1(5) . . . . ?
C5H N1H C9H C10H 63.5(6) . . . . ?
C1H N1H C9H C10H -52.6(6) . . . . ?
N1H C9H C10H C11H -169.2(5) . . . . ?
C9H C10H C11H C12H -173.9(6) . . . . ?
C5H N1H C13H C14H -59.5(7) . . . . ?
C1H N1H C13H C14H 57.5(7) . . . . ?
C9H N1H C13H C14H 177.8(5) . . . . ?
N1H C13H C14H C15H 173.0(6) . . . . ?
C13H C14H C15H C16H 179.8(7) . . . . ?
C1 C2 N3 C4 154.8(8) . . . . ?
C2 N3 C4 O1 -0.8(11) . . . . ?
C2 N3 C4 N5 177.8(6) . . . . ?
O1 C4 N5 C6 -0.2(10) . . . . ?
N3 C4 N5 C6 -178.9(5) . . . . ?
C4 N5 C6 C7 -10.2(9) . . . . ?
C4 N5 C6 C11 169.5(5) . . . . ?
N5 C6 C7 C8 179.0(5) . . . . ?
C11 C6 C7 C8 -0.7(8) . . . . ?
C6 C7 C8 C9 -0.1(9) . . . . ?
C7 C8 C9 C10 0.6(9) . . . . ?
C8 C9 C10 C11 -0.3(9) . . . . ?
C9 C10 C11 N12 -178.9(5) . . . . ?
C9 C10 C11 C6 -0.5(8) . . . . ?
N5 C6 C11 C10 -178.8(5) . . . . ?
C7 C6 C11 C10 1.0(8) . . . . ?
N5 C6 C11 N12 -0.3(7) . . . . ?
C7 C6 C11 N12 179.5(5) . . . . ?
C10 C11 N12 C13 -36.9(8) . . . . ?
C6 C11 N12 C13 144.7(5) . . . . ?
C11 N12 C13 O2 -2.1(9) . . . . ?
C11 N12 C13 N14 -179.7(5) . . . . ?
O2 C13 N14 C15 -2.0(9) . . . . ?
N12 C13 N14 C15 175.6(5) . . . . ?
C13 N14 C15 C16 80.4(8) . . . . ?
C21 C22 N23 C24 99.5(11) . . . . ?
C22 N23 C24 O21 9.5(13) . . . . ?
C22 N23 C24 N25 -175.3(7) . . . . ?
O21 C24 N25 C26 2.9(13) . . . . ?
N23 C24 N25 C26 -172.0(7) . . . . ?
C24 N25 C26 C31 152.1(7) . . . . ?
C24 N25 C26 C27 -27.7(10) . . . . ?
C31 C26 C27 C28 -2.4(9) . . . . ?
N25 C26 C27 C28 177.4(6) . . . . ?
C26 C27 C28 C29 2.4(11) . . . . ?
C27 C28 C29 C30 -1.8(12) . . . . ?
C28 C29 C30 C31 1.1(10) . . . . ?
N25 C26 C31 N32 -1.2(8) . . . . ?
C27 C26 C31 N32 178.6(5) . . . . ?
N25 C26 C31 C30 -177.9(5) . . . . ?
C27 C26 C31 C30 1.9(9) . . . . ?
C29 C30 C31 C26 -1.2(9) . . . . ?
C29 C30 C31 N32 -177.8(6) . . . . ?
C26 C31 N32 C33 146.4(6) . . . . ?
C30 C31 N32 C33 -37.0(9) . . . . ?
C31 N32 C33 O22 -7.5(10) . . . . ?
C31 N32 C33 N34 170.4(6) . . . . ?
O22 C33 N34 C35 -13.3(11) . . . . ?
N32 C33 N34 C35 168.8(7) . . . . ?
C33 N34 C35 C36 78.7(10) . . . . ?
C41 C42 N43 C44 98.1(9) . . . . ?
C42 N43 C44 O41 13.9(9) . . . . ?
C42 N43 C44 N45 -165.0(6) . . . . ?
O41 C44 N45 C46 2.8(9) . . . . ?
N43 C44 N45 C46 -178.2(5) . . . . ?
C44 N45 C46 C47 33.9(8) . . . . ?
C44 N45 C46 C51 -148.6(5) . . . . ?
N45 C46 C47 C48 178.9(5) . . . . ?
C51 C46 C47 C48 1.3(8) . . . . ?
C46 C47 C48 C49 -0.4(10) . . . . ?
C47 C48 C49 C50 0.1(10) . . . . ?
C48 C49 C50 C51 -1.0(10) . . . . ?
C49 C50 C51 N52 -179.6(6) . . . . ?
C49 C50 C51 C46 2.0(9) . . . . ?
C47 C46 C51 C50 -2.1(8) . . . . ?
N45 C46 C51 C50 -179.7(5) . . . . ?
C47 C46 C51 N52 179.4(5) . . . . ?
N45 C46 C51 N52 1.8(7) . . . . ?
C50 C51 N52 C53 8.3(9) . . . . ?
C46 C51 N52 C53 -173.3(5) . . . . ?
C51 N52 C53 O42 -11.9(9) . . . . ?
C51 N52 C53 N54 171.4(6) . . . . ?
O42 C53 N54 C55 11.6(10) . . . . ?
N52 C53 N54 C55 -171.6(6) . . . . ?
C53 N54 C55 C56 -177.8(6) . . . . ?
C61 C62 N63 C64 70(2) . . . . ?
C62 N63 C64 O61 13(3) . . . . ?
C62 N63 C64 N65 -170.6(17) . . . . ?
O61 C64 N65 C66 -13.7(14) . . . . ?
N63 C64 N65 C66 170.0(11) . . . . ?
C64 N65 C66 C71 -136.3(8) . . . . ?
C64 N65 C66 C67 47.4(10) . . . . ?
C71 C66 C67 C68 2.7(10) . . . . ?
N65 C66 C67 C68 178.9(6) . . . . ?
C66 C67 C68 C69 -1.8(10) . . . . ?
C67 C68 C69 C70 1.1(11) . . . . ?
C68 C69 C70 C71 -1.2(11) . . . . ?
C67 C66 C71 N72 179.8(5) . . . . ?
N65 C66 C71 N72 3.6(9) . . . . ?
C67 C66 C71 C70 -2.8(9) . . . . ?
N65 C66 C71 C70 -178.9(6) . . . . ?
C69 C70 C71 N72 179.4(6) . . . . ?
C69 C70 C71 C66 2.0(9) . . . . ?
C66 C71 N72 C73 -157.5(6) . . . . ?
C70 C71 N72 C73 25.2(9) . . . . ?
C71 N72 C73 O62 3.7(10) . . . . ?
C71 N72 C73 N74 -178.2(6) . . . . ?
O62 C73 N74 C75 0.1(11) . . . . ?
N72 C73 N74 C75 -177.9(6) . . . . ?
C73 N74 C75 C76 -109.1(9) . . . . ?
C81 C82 N83 C84 -94.9(9) . . . . ?
C82 N83 C84 O81 -0.5(11) . . . . ?
C82 N83 C84 N85 -179.0(7) . . . . ?
O81 C84 N85 C86 1.4(9) . . . . ?
N83 C84 N85 C86 180.0(5) . . . . ?
C84 N85 C86 C87 28.9(8) . . . . ?
C84 N85 C86 C91 -153.5(5) . . . . ?
N85 C86 C87 C88 180.0(5) . . . . ?
C91 C86 C87 C88 2.5(8) . . . . ?
C86 C87 C88 C89 -4.7(9) . . . . ?
C87 C88 C89 C90 3.0(9) . . . . ?
C88 C89 C90 C91 0.9(9) . . . . ?
C89 C90 C91 N92 179.3(5) . . . . ?
C89 C90 C91 C86 -3.0(8) . . . . ?
C87 C86 C91 N92 179.1(5) . . . . ?
N85 C86 C91 N92 1.5(7) . . . . ?
C87 C86 C91 C90 1.3(8) . . . . ?
N85 C86 C91 C90 -176.2(5) . . . . ?
C90 C91 N92 C93 -38.8(8) . . . . ?
C86 C91 N92 C93 143.6(6) . . . . ?
C91 N92 C93 O82 9.8(9) . . . . ?
C91 N92 C93 N94 -168.1(5) . . . . ?
O82 C93 N94 C95 -8.9(10) . . . . ?
N92 C93 N94 C95 169.0(7) . . . . ?
C93 N94 C95 C96 176.9(7) . . . . ?
C101 C102 N103 C104 -166.2(6) . . . . ?
C102 N103 C104 O101 7.0(9) . . . . ?
C102 N103 C104 N105 -174.0(5) . . . . ?
O101 C104 N105 C106 -5.7(10) . . . . ?
N103 C104 N105 C106 175.3(5) . . . . ?
C104 N105 C106 C107 -6.9(9) . . . . ?
C104 N105 C106 C111 175.3(5) . . . . ?
C111 C106 C107 C108 -1.9(8) . . . . ?
N105 C106 C107 C108 -179.7(5) . . . . ?
C106 C107 C108 C109 2.8(9) . . . . ?
C107 C108 C109 C110 -1.5(9) . . . . ?
C108 C109 C110 C111 -0.7(8) . . . . ?
C109 C110 C111 C106 1.6(8) . . . . ?
C109 C110 C111 N112 -179.7(5) . . . . ?
C107 C106 C111 C110 -0.3(7) . . . . ?
N105 C106 C111 C110 177.6(4) . . . . ?
C107 C106 C111 N112 -179.0(5) . . . . ?
N105 C106 C111 N112 -1.1(7) . . . . ?
C110 C111 N112 C113 33.0(7) . . . . ?
C106 C111 N112 C113 -148.4(5) . . . . ?
C111 N112 C113 O102 1.5(8) . . . . ?
C111 N112 C113 N114 -177.3(5) . . . . ?
O102 C113 N114 C115 13.1(9) . . . . ?
N112 C113 N114 C115 -168.0(6) . . . . ?
C113 N114 C115 C116 89.5(8) . . . . ?
C121 C122 N123 C124 -165.6(11) . . . . ?
C122 N123 C124 O121 0.4(11) . . . . ?
C122 N123 C124 N125 -178.9(7) . . . . ?
O121 C124 N125 C126 -4.5(11) . . . . ?
N123 C124 N125 C126 174.8(6) . . . . ?
C124 N125 C126 C127 -1.5(10) . . . . ?
C124 N125 C126 C131 178.8(6) . . . . ?
N125 C126 C127 C128 -178.3(6) . . . . ?
C131 C126 C127 C128 1.4(9) . . . . ?
C126 C127 C128 C129 -1.0(11) . . . . ?
C127 C128 C129 C130 0.1(11) . . . . ?
C128 C129 C130 C131 0.3(10) . . . . ?
C129 C130 C131 N132 179.3(6) . . . . ?
C129 C130 C131 C126 0.2(9) . . . . ?
N125 C126 C131 C130 178.7(5) . . . . ?
C127 C126 C131 C130 -1.1(8) . . . . ?
N125 C126 C131 N132 -0.5(8) . . . . ?
C127 C126 C131 N132 179.8(5) . . . . ?
C130 C131 N132 C133 29.2(9) . . . . ?
C126 C131 N132 C133 -151.7(6) . . . . ?
C131 N132 C133 O122 -3.1(9) . . . . ?
C131 N132 C133 N134 176.8(5) . . . . ?
O122 C133 N134 C135 -3.2(10) . . . . ?
N132 C133 N134 C135 177.0(6) . . . . ?
C133 N134 C135 C136 -86.4(11) . . . . ?
C141 C142 N143 C144 -158.0(11) . . . . ?
C142 N143 C144 O141 -6.7(11) . . . . ?
C142 N143 C144 N145 173.4(7) . . . . ?
O141 C144 N145 C146 7.3(9) . . . . ?
N143 C144 N145 C146 -172.8(5) . . . . ?
C144 N145 C146 C151 153.6(5) . . . . ?
C144 N145 C146 C147 -27.5(8) . . . . ?
C151 C146 C147 C148 -1.2(8) . . . . ?
N145 C146 C147 C148 180.0(5) . . . . ?
C146 C147 C148 C149 2.9(9) . . . . ?
C147 C148 C149 C150 -1.9(10) . . . . ?
C148 C149 C150 C151 -0.8(10) . . . . ?
C147 C146 C151 C150 -1.6(8) . . . . ?
N145 C146 C151 C150 177.3(5) . . . . ?
C147 C146 C151 N152 -178.9(5) . . . . ?
N145 C146 C151 N152 0.0(7) . . . . ?
C149 C150 C151 C146 2.5(8) . . . . ?
C149 C150 C151 N152 179.8(5) . . . . ?
C146 C151 N152 C153 -166.6(5) . . . . ?
C150 C151 N152 C153 16.1(8) . . . . ?
C151 N152 C153 O142 4.6(10) . . . . ?
C151 N152 C153 N154 -174.9(5) . . . . ?
O142 C153 N154 C155 -4.2(10) . . . . ?
N152 C153 N154 C155 175.3(6) . . . . ?
C153 N154 C155 C156 155.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1A H1AA O141 0.99 2.42 3.332(7) 153.7 2_666
C5A H5AA O2 0.99 2.40 3.345(7) 159.4 2_766
C5A H5AB O141 0.99 2.54 3.449(6) 152.3 2_666
C9A H9AB O42A 0.99 2.43 3.301(8) 146.0 .
C9A H9AB O44' 0.99 1.99 2.92(5) 156.0 .
C13A H13A O42A 0.95 2.54 3.195(8) 126.3 .
C13A H13A O42' 0.95 2.48 2.99(4) 114.0 .
C13A H13A N85 0.95 2.68 3.598(7) 163.6 .
C14A H14A O2 0.99 2.40 3.364(7) 165.6 2_766
C1B H1BA O102 0.99 2.35 3.289(6) 157.7 2_665
C2B H2BA O41A 0.99 2.64 3.451(7) 139.6 .
C5B H5BA O41A 0.99 2.34 3.323(7) 174.1 .
C9B H9BB O102 0.99 2.62 3.523(7) 152.2 2_665
C13B H13C O44A 0.99 2.44 3.400(8) 162.1 .
C13B H13C O41' 0.99 2.51 3.42(5) 152.6 .
C14B H14C O122 0.99 2.43 3.287(8) 144.7 2_665
C1C H1CB O24A 0.99 2.56 3.403(9) 142.7 2_655
C5C H5CA O101 0.99 2.50 3.353(7) 144.8 .
C9C H9CB O101 0.99 2.56 3.379(8) 140.2 .
C9D H9DA O81 0.99 2.42 3.297(8) 146.9 .
C13D H13F O81 0.99 2.31 3.222(8) 153.5 .
C1E H1EA O82 0.99 2.59 3.518(7) 156.3 .
C1E H1EB O22 0.99 2.50 3.469(7) 166.6 .
C5E H5EA O32A 0.99 2.19 3.104(7) 153.3 .
C5E H5EA O34' 0.99 2.59 3.552(12) 164.3 .
C6E H6EB O22 0.99 2.51 3.450(7) 157.5 .
C9E H9EB O82 0.99 2.50 3.403(7) 152.2 .
C10E H10J O32' 0.99 2.56 3.434(12) 147.2 .
C13E H13I O32A 0.99 2.58 3.425(7) 143.7 .
C13E H13I O32' 0.99 2.54 3.526(12) 175.7 .
C14E H14G O82 0.99 2.62 3.313(6) 126.8 .
C1F H1FB S1 0.99 3.00 3.831(6) 142.3 .
C1F H1FB O11A 0.99 2.66 3.460(7) 138.5 .
C1F H1FB O12A 0.99 2.49 3.349(12) 145.1 .
C1F H1FB S1' 0.99 2.84 3.577(12) 131.8 .
C1F H1FB O12' 0.99 2.31 3.15(6) 142.1 .
C1F H1FB O14' 0.99 2.40 3.06(3) 123.8 .
C2F H2FB O2W 0.99 2.59 3.403(9) 139.6 2_655
C5F H5FB O11A 0.99 2.51 3.346(7) 142.5 .
C5F H5FB O14' 0.99 2.55 3.19(2) 122.2 .
C9F H9FA O42 0.99 2.65 3.360(7) 128.6 1_545
C13F H13J O42 0.99 2.63 3.408(7) 135.1 1_545
C5G H5GA O142 0.99 2.63 3.438(8) 138.5 .
C9G H9GA O142 0.99 2.37 3.122(8) 132.4 .
C10G H10M O21 0.99 2.61 3.450(10) 143.2 2_666
C13G H13L O13A 0.99 2.65 3.408(7) 133.9 2_666
C13G H13L O13' 0.99 2.38 3.10(3) 129.6 2_666
C1H H1HA O41 0.99 2.50 3.347(7) 143.9 1_445
C2H H2HA O34A 0.99 2.60 3.435(9) 142.2 .
C5H H5HA O61 0.99 2.46 3.437(8) 167.2 1_455
C5H H5HB O41 0.99 2.30 3.240(7) 157.9 1_445
C9H H9HA O34A 0.99 2.44 3.430(8) 177.4 .
C9H H9HA O31' 0.99 2.36 3.211(12) 143.0 .
C13H H19Y O33A 0.99 2.41 3.349(8) 159.0 .
C13H H19Y O31' 0.99 2.24 3.080(12) 141.8 .
C14H H14M O61 0.99 2.41 3.340(8) 157.2 1_455
C1 H1B O11' 0.98 2.60 3.24(3) 122.9 .
N3 H3N O14A 0.88 2.04 2.887(8) 160.0 .
N3 H3N S1' 0.88 2.67 3.443(16) 146.6 .
N3 H3N O11' 0.88 1.78 2.62(3) 159.4 .
N5 H5N O14A 0.88 2.35 3.137(8) 148.5 .
N5 H5N S1' 0.88 2.94 3.678(12) 142.7 .
N5 H5N O14' 0.88 2.24 2.85(3) 126.6 .
C7 H7A O1 0.95 2.25 2.846(9) 120.3 .
N12 H12N S1 0.88 2.84 3.657(5) 154.8 .
N12 H12N O11A 0.88 1.97 2.811(7) 160.4 .
N12 H12N S1' 0.88 3.01 3.835(12) 156.6 .
N12 H12N O14' 0.88 1.98 2.86(3) 173.5 .
N14 H14N S1 0.88 2.76 3.576(6) 154.1 .
N14 H14N O11A 0.88 2.47 3.203(7) 141.1 .
N14 H14N O13A 0.88 2.18 2.978(7) 151.0 .
N14 H14N O13' 0.88 2.47 3.25(3) 147.5 .
N23 H23N S1 0.88 2.86 3.672(7) 154.3 .
N23 H23N O12A 0.88 2.09 2.897(11) 152.7 .
N23 H23N S1' 0.88 2.57 3.414(12) 160.7 .
N23 H23N O11' 0.88 2.25 2.97(3) 139.9 .
N23 H23N O12' 0.88 2.10 2.92(6) 154.3 .
N25 H25N O12A 0.88 2.08 2.900(10) 155.4 .
N25 H25N O12' 0.88 2.18 3.00(5) 155.6 .
C27 H27A O21 0.95 2.32 2.826(11) 112.4 .
N32 H32N S1 0.88 2.92 3.682(6) 145.3 .
N32 H32N O13A 0.88 2.08 2.921(7) 158.7 .
N32 H32N O13' 0.88 2.45 3.31(3) 165.7 .
N34 H34N S1 0.88 3.00 3.591(7) 125.9 .
N34 H34N O13A 0.88 2.25 2.997(8) 143.2 .
N43 H43N S4 0.88 2.99 3.787(5) 151.5 .
N43 H43N O41A 0.88 2.15 2.991(7) 160.3 .
N43 H43N O41' 0.88 2.59 3.39(5) 151.6 .
N43 H43N O42' 0.88 2.42 3.16(4) 141.6 .
N45 H45N S4 0.88 2.84 3.701(5) 166.9 .
N45 H45N O41A 0.88 2.46 3.200(7) 141.4 .
N45 H45N O43A 0.88 2.22 2.992(7) 146.9 .
N45 H45N O41' 0.88 2.34 3.18(5) 159.0 .
C47 H47A O41 0.95 2.50 2.981(9) 111.5 .
C50 H50A O42 0.95 2.27 2.904(9) 123.9 .
N52 H52N O43A 0.88 1.99 2.811(7) 155.5 .
N54 H54N O43A 0.88 2.16 2.937(8) 146.9 .
C61 H61C O61 0.98 2.64 3.146(14) 112.6 .
N63 H63N S2 0.88 2.86 3.575(10) 139.3 .
N63 H63N O24A 0.88 2.41 3.186(10) 147.5 .
N65 H65N O24A 0.88 2.16 2.997(8) 159.0 .
C70 H70A O62 0.95 2.35 2.876(10) 114.4 .
N72 H72N S2 0.88 3.02 3.753(5) 142.1 .
N72 H72N O23A 0.88 2.04 2.895(7) 163.3 .
N74 H74N S2 0.88 2.94 3.658(6) 139.8 .
N74 H74N O22A 0.88 2.47 3.094(10) 128.6 .
N74 H74N O23A 0.88 2.34 3.120(8) 148.5 .
N83 H83N S4 0.88 2.99 3.840(5) 161.7 .
N83 H83N O41A 0.88 2.06 2.926(7) 169.3 .
N83 H83N S4' 0.88 2.21 2.976(19) 144.9 .
N83 H83N O42' 0.88 2.13 2.75(4) 126.7 .
N83 H83N O43' 0.88 2.02 2.52(5) 114.8 .
N85 H85N S4' 0.88 1.86 2.717(17) 163.4 .
N85 H85N O42' 0.88 2.20 2.81(4) 126.6 .
N85 H85N O44' 0.88 2.43 3.26(5) 157.3 .
C87 H87A O81 0.95 2.39 2.916(8) 114.6 .
N92 H92N S4 0.88 2.98 3.838(5) 164.1 .
N92 H92N O42A 0.88 1.94 2.815(6) 170.3 .
N92 H92N S4' 0.88 2.40 3.246(17) 160.9 .
N92 H92N O43' 0.88 1.95 2.56(5) 124.9 .
N92 H92N O44' 0.88 1.73 2.57(5) 160.8 .
N94 H94N O44A 0.88 2.12 2.971(6) 163.9 .
N94 H94N O44' 0.88 2.56 3.22(5) 132.1 .
N103 H103 O34A 0.88 2.09 2.968(8) 172.0 .
N103 H103 S3' 0.88 2.85 3.655(18) 152.4 .
N103 H103 O33' 0.88 2.22 2.977(12) 143.9 .
N103 H103 O34' 0.88 2.53 3.151(12) 128.4 .
N105 H105 O32A 0.88 2.17 2.915(8) 141.7 .
N105 H105 S3' 0.88 2.86 3.674(19) 154.9 .
N105 H105 O33' 0.88 1.85 2.697(11) 162.5 .
C107 H10W O101 0.95 2.23 2.849(8) 122.2 .
C110 H11Q O102 0.95 2.43 2.916(8) 111.4 .
N112 H112 S3 0.88 2.97 3.824(10) 163.3 .
N112 H112 O32A 0.88 1.94 2.813(6) 170.1 .
N112 H112 S3' 0.88 2.85 3.719(19) 167.6 .
N112 H112 O32' 0.88 2.54 3.306(11) 145.8 .
N112 H112 O33' 0.88 2.21 2.940(11) 140.2 .
N114 H114 S3 0.88 3.01 3.799(9) 150.5 .
N114 H114 O33A 0.88 2.16 2.928(7) 145.0 .
N114 H114 O32' 0.88 2.15 3.013(11) 165.4 .
N123 H123 S2 0.88 3.02 3.857(6) 160.4 .
N123 H123 O22A 0.88 2.02 2.890(8) 172.3 .
N125 H125 O21A 0.88 2.34 3.101(9) 145.6 .
C127 H13Q O121 0.95 2.19 2.826(10) 123.2 .
C130 H13T O122 0.95 2.33 2.867(9) 115.2 .
N132 H132 S2 0.88 2.95 3.777(6) 158.1 .
N132 H132 O21A 0.88 1.94 2.812(8) 170.0 .
N134 H134 S2 0.88 2.85 3.699(7) 163.4 .
N134 H134 O21A 0.88 2.64 3.349(9) 138.0 .
N134 H134 O24A 0.88 2.15 2.986(10) 159.5 .
N143 H143 O31A 0.88 2.35 3.069(8) 139.0 .
N143 H143 S3' 0.88 2.99 3.849(19) 165.2 .
N143 H143 O34' 0.88 2.14 3.005(12) 168.3 .
N145 H145 S3 0.88 2.91 3.779(10) 170.7 .
N145 H145 O31A 0.88 2.01 2.802(7) 149.2 .
N145 H145 S3' 0.88 3.03 3.885(19) 166.0 .
N145 H145 O31' 0.88 2.03 2.882(11) 163.4 .
C147 H14T O141 0.95 2.33 2.897(8) 117.5 .
C150 H15Q O142 0.95 2.28 2.868(8) 119.6 .
N152 H152 S3 0.88 2.87 3.712(11) 160.1 .
N152 H152 O31A 0.88 1.99 2.846(8) 165.0 .
N152 H152 O31' 0.88 2.12 2.905(11) 148.1 .
N154 H154 S3 0.88 2.91 3.736(11) 156.7 .
N154 H154 O31A 0.88 2.54 3.277(8) 141.3 .
N154 H154 O33A 0.88 2.28 2.980(7) 136.4 .
N154 H154 O32' 0.88 2.21 3.078(12) 169.4 .

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.104

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_q73c
_database_code_depnum_ccdc_archive 'CCDC 1051285'
_audit_update_record             
;
2015-02-26 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H109 N11 O8 S'
_chemical_formula_weight         1108.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Triclinic
_space_group_IT_number           0
_space_group_name_H-M_alt        'C 1'
_space_group_name_Hall           'C 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+1/2, y+1/2, z'

_cell_length_a                   59.086(2)
_cell_length_b                   9.0002(4)
_cell_length_c                   18.4644(6)
_cell_angle_alpha                90.050(2)
_cell_angle_beta                 105.800(2)
_cell_angle_gamma                89.986(2)
_cell_volume                     9448.2(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      69.15

_exptl_crystal_description       Needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             3648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.921
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61879
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.554
_diffrn_reflns_theta_max         69.390
_diffrn_reflns_theta_full        66.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.872
_reflns_number_total             23820
_reflns_number_gt                21927
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_max     0.721
_reflns_Friedel_fraction_full    0.753

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+3.6486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 6144 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.021(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         23820
_refine_ls_number_parameters     2086
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002

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
S1 S 0.32511(3) 0.28770(19) 0.35339(8) 0.0256(3) Uani 1 1 d . . . . .
O11 O 0.30951(10) 0.3828(7) 0.3837(4) 0.0436(14) Uani 1 1 d . . . . .
O21 O 0.33974(10) 0.2029(7) 0.4164(3) 0.0335(12) Uani 1 1 d . . . . .
O31 O 0.34046(9) 0.3743(7) 0.3185(3) 0.0337(12) Uani 1 1 d . . . . .
O41 O 0.31090(9) 0.1826(7) 0.2979(3) 0.0336(12) Uani 1 1 d . . . . .
S2 S 0.50002(4) 0.46098(11) 1.00039(14) 0.0292(2) Uani 1 1 d . . . . .
O12 O 0.51556(12) 0.3778(9) 1.0616(4) 0.0512(16) Uani 1 1 d . . . . .
O22 O 0.48375(12) 0.5514(8) 1.0287(4) 0.0552(18) Uani 1 1 d . . . . .
O32 O 0.51388(10) 0.5642(7) 0.9654(3) 0.0360(12) Uani 1 1 d . . . . .
O42 O 0.48610(15) 0.3678(10) 0.9415(4) 0.061(2) Uani 1 1 d . . . . .
S3 S 0.67503(3) 0.28340(18) 0.64600(9) 0.0261(3) Uani 1 1 d . . . . .
O13 O 0.69105(10) 0.3772(7) 0.6184(3) 0.0376(13) Uani 1 1 d . . . . .
O23 O 0.65953(9) 0.1977(6) 0.5829(3) 0.0316(11) Uani 1 1 d . . . . .
O33 O 0.66035(9) 0.3705(7) 0.6830(3) 0.0359(12) Uani 1 1 d . . . . .
O43 O 0.68932(10) 0.1750(7) 0.7000(3) 0.0392(13) Uani 1 1 d . . . . .
O1A O 0.22725(9) 0.1496(8) 0.2163(4) 0.0469(15) Uani 1 1 d . . . . .
O2A O 0.31350(10) 0.2291(8) 0.0377(3) 0.0417(14) Uani 1 1 d . . . . .
O3A O 0.42469(10) 0.3216(9) 0.4785(3) 0.0464(16) Uani 1 1 d . . . . .
O4A O 0.34533(11) 0.3040(10) 0.6739(3) 0.0559(19) Uani 1 1 d . . . . .
C1A C 0.25128(15) 0.4654(12) 0.3833(5) 0.051(2) Uani 1 1 d . . . . .
H1AA H 0.2406 0.5050 0.4108 0.077 Uiso 1 1 calc R U . . .
H1AB H 0.2534 0.5392 0.3467 0.077 Uiso 1 1 calc R U . . .
H1AC H 0.2665 0.4431 0.4188 0.077 Uiso 1 1 calc R U . . .
C2A C 0.24140(17) 0.3301(13) 0.3440(6) 0.053(2) Uani 1 1 d . . . . .
H2AA H 0.2255 0.3507 0.3110 0.063 Uiso 1 1 calc R U . . .
H2AB H 0.2400 0.2537 0.3811 0.063 Uiso 1 1 calc R U . . .
N3A N 0.25681(13) 0.2732(11) 0.2979(4) 0.0459(18) Uani 1 1 d . . . . .
H3AA H 0.2719 0.2954 0.3116 0.055 Uiso 1 1 calc R U . . .
C4A C 0.24857(16) 0.1910(11) 0.2372(5) 0.043(2) Uani 1 1 d . . . . .
N5A N 0.26504(10) 0.1548(8) 0.2023(3) 0.0339(15) Uani 1 1 d . . . . .
H5AA H 0.2792 0.1894 0.2233 0.041 Uiso 1 1 calc R U . . .
C6A C 0.26257(13) 0.0669(8) 0.1354(4) 0.0255(14) Uani 1 1 d . . . . .
C7A C 0.24248(14) -0.0099(10) 0.1016(5) 0.0390(18) Uani 1 1 d . . . . .
H7AA H 0.2293 -0.0046 0.1215 0.047 Uiso 1 1 calc R U . . .
C8A C 0.24141(16) -0.0978(11) 0.0366(5) 0.0409(19) Uani 1 1 d . . . . .
H8AA H 0.2280 -0.1579 0.0151 0.049 Uiso 1 1 calc R U . . .
C9A C 0.26037(15) -0.0942(11) 0.0051(5) 0.0404(19) Uani 1 1 d . . . . .
H9AA H 0.2594 -0.1430 -0.0412 0.048 Uiso 1 1 calc R U . . .
C10A C 0.27994(14) -0.0205(10) 0.0413(4) 0.0369(18) Uani 1 1 d . . . . .
H10A H 0.2934 -0.0305 0.0232 0.044 Uiso 1 1 calc R U . . .
C11A C 0.28161(12) 0.0687(9) 0.1032(4) 0.0274(15) Uani 1 1 d . . . . .
N12A N 0.30345(11) 0.1459(9) 0.1432(4) 0.0346(15) Uani 1 1 d . . . . .
H12A H 0.3076 0.1471 0.1927 0.041 Uiso 1 1 calc R U . . .
C13A C 0.31765(12) 0.2172(10) 0.1049(4) 0.0303(16) Uani 1 1 d . . . . .
N14A N 0.33579(11) 0.2894(9) 0.1540(3) 0.0373(16) Uani 1 1 d . . . . .
H14A H 0.3387 0.2740 0.2027 0.045 Uiso 1 1 calc R U . . .
C15A C 0.35010(15) 0.3914(10) 0.1251(5) 0.0391(18) Uani 1 1 d . . . . .
H15A H 0.3407 0.4809 0.1055 0.047 Uiso 1 1 calc R U . . .
H15B H 0.3546 0.3438 0.0826 0.047 Uiso 1 1 calc R U . . .
C16A C 0.37198(14) 0.4377(12) 0.1836(5) 0.048(2) Uani 1 1 d . . . . .
H16A H 0.3810 0.5063 0.1601 0.058 Uiso 1 1 calc R U . . .
H16B H 0.3674 0.4931 0.2237 0.058 Uiso 1 1 calc R U . . .
N17A N 0.38738(13) 0.3132(9) 0.2181(4) 0.0403(16) Uani 1 1 d . . . . .
C18A C 0.40922(19) 0.3562(14) 0.2694(6) 0.062(3) Uani 1 1 d . . . . .
H18A H 0.4184 0.4150 0.2420 0.074 Uiso 1 1 calc R U . . .
H18B H 0.4184 0.2660 0.2892 0.074 Uiso 1 1 calc R U . . .
C19A C 0.40577(14) 0.4496(12) 0.3364(5) 0.044(2) Uani 1 1 d . . . . .
H19A H 0.4214 0.4767 0.3697 0.053 Uiso 1 1 calc R U . . .
H19B H 0.3974 0.5428 0.3167 0.053 Uiso 1 1 calc R U . . .
N20A N 0.39277(12) 0.3728(10) 0.3792(4) 0.0430(17) Uani 1 1 d . . . . .
H20A H 0.3775 0.3610 0.3606 0.052 Uiso 1 1 calc R U . . .
C21A C 0.40377(14) 0.3163(12) 0.4499(5) 0.042(2) Uani 1 1 d . . . . .
N22A N 0.38812(11) 0.2462(9) 0.4849(4) 0.0376(16) Uani 1 1 d . . . . .
H22A H 0.3731 0.2454 0.4599 0.045 Uiso 1 1 calc R U . . .
C23A C 0.39423(13) 0.1781(11) 0.5553(5) 0.041(2) Uani 1 1 d . . . . .
C24A C 0.41600(16) 0.0966(15) 0.5842(5) 0.059(3) Uani 1 1 d . . . . .
H24A H 0.4272 0.0964 0.5559 0.070 Uiso 1 1 calc R U . . .
C25A C 0.4207(2) 0.024(2) 0.6471(6) 0.081(4) Uani 1 1 d . . . . .
H25A H 0.4352 -0.0279 0.6632 0.097 Uiso 1 1 calc R U . . .
C26A C 0.4045(2) 0.021(2) 0.6937(7) 0.079(4) Uani 1 1 d . . . . .
H26A H 0.4082 -0.0282 0.7410 0.095 Uiso 1 1 calc R U . . .
C27A C 0.38325(17) 0.0928(15) 0.6648(5) 0.055(2) Uani 1 1 d . . . . .
H27A H 0.3721 0.0907 0.6932 0.067 Uiso 1 1 calc R U . . .
C28A C 0.37750(13) 0.1669(12) 0.5976(4) 0.0390(19) Uani 1 1 d . . . . .
N29A N 0.35625(12) 0.2394(10) 0.5693(4) 0.0414(18) Uani 1 1 d . . . . .
H29A H 0.3516 0.2474 0.5199 0.050 Uiso 1 1 calc R U . . .
C30A C 0.34170(14) 0.2992(14) 0.6055(4) 0.049(2) Uani 1 1 d . . . . .
N31A N 0.32243(12) 0.3739(8) 0.5596(4) 0.0381(15) Uani 1 1 d . . . . .
H31A H 0.3220 0.3924 0.5125 0.046 Uiso 1 1 calc R U . . .
C32A C 0.30363(16) 0.4202(14) 0.5871(5) 0.057(3) Uani 1 1 d . . . . .
H32A H 0.2941 0.4936 0.5517 0.068 Uiso 1 1 calc R U . . .
H32B H 0.3101 0.4708 0.6360 0.068 Uiso 1 1 calc R U . . .
C33A C 0.2881(2) 0.297(2) 0.5974(5) 0.093(5) Uani 1 1 d . . . . .
H33A H 0.2753 0.3378 0.6162 0.139 Uiso 1 1 calc R U . . .
H33B H 0.2972 0.2259 0.6338 0.139 Uiso 1 1 calc R U . . .
H33C H 0.2814 0.2477 0.5491 0.139 Uiso 1 1 calc R U . . .
C34A C 0.39213(10) 0.2113(9) 0.1596(4) 0.0436(17) Uani 1 1 d . . . . .
H34A H 0.4029 0.1323 0.1842 0.065 Uiso 1 1 calc R U . . .
H34B H 0.3993 0.2679 0.1262 0.065 Uiso 1 1 calc R U . . .
H34C H 0.3773 0.1673 0.1301 0.065 Uiso 1 1 calc R U . . .
O1B O 0.48408(17) 0.4708(12) 1.2880(4) 0.082(3) Uani 1 1 d . . . . .
O2B O 0.40102(13) 0.5414(17) 0.9599(4) 0.109(5) Uani 1 1 d . . . . .
O3B O 0.51340(14) 0.4963(12) 0.7069(4) 0.070(2) Uani 1 1 d . . . . .
O4B O 0.59892(11) 0.5336(12) 1.0399(5) 0.075(2) Uani 1 1 d . . . . .
C1B C 0.5414(3) 0.400(2) 1.3107(7) 0.134(8) Uani 1 1 d . . . . .
H1BA H 0.5510 0.3298 1.3466 0.201 Uiso 1 1 calc R U . . .
H1BB H 0.5352 0.4765 1.3380 0.201 Uiso 1 1 calc R U . . .
H1BC H 0.5511 0.4472 1.2816 0.201 Uiso 1 1 calc R U . . .
C2B C 0.5227(2) 0.3244(15) 1.2619(7) 0.077(4) Uani 1 1 d . . . . .
H2BA H 0.5143 0.2685 1.2928 0.092 Uiso 1 1 calc R U . . .
H2BB H 0.5294 0.2505 1.2337 0.092 Uiso 1 1 calc R U . . .
N3B N 0.50574(15) 0.4111(11) 1.2084(4) 0.054(2) Uani 1 1 d . . . . .
H3BA H 0.5069 0.4182 1.1620 0.065 Uiso 1 1 calc R U . . .
C4B C 0.48700(14) 0.4863(14) 1.2280(5) 0.048(2) Uani 1 1 d . . . . .
N5B N 0.47210(13) 0.5537(10) 1.1658(4) 0.0436(17) Uani 1 1 d . . . . .
H5BA H 0.4760 0.5471 1.1232 0.052 Uiso 1 1 calc R U . . .
C6B C 0.45143(13) 0.6316(11) 1.1642(5) 0.0415(19) Uani 1 1 d . . . . .
C7B C 0.44776(15) 0.6876(13) 1.2293(6) 0.053(2) Uani 1 1 d . . . . .
H7BA H 0.4594 0.6722 1.2755 0.063 Uiso 1 1 calc R U . . .
C8B C 0.42794(15) 0.7646(14) 1.2300(6) 0.053(2) Uani 1 1 d . . . . .
H8BA H 0.4258 0.8034 1.2755 0.064 Uiso 1 1 calc R U . . .
C9B C 0.41056(17) 0.7849(15) 1.1601(7) 0.061(3) Uani 1 1 d . . . . .
H9BA H 0.3967 0.8395 1.1592 0.073 Uiso 1 1 calc R U . . .
C10B C 0.41326(15) 0.7276(15) 1.0941(7) 0.059(3) Uani 1 1 d . . . . .
H10B H 0.4014 0.7389 1.0480 0.071 Uiso 1 1 calc R U . . .
C11B C 0.43440(16) 0.6513(12) 1.0972(5) 0.048(2) Uani 1 1 d . . . . .
N12B N 0.43825(12) 0.5917(10) 1.0290(5) 0.0476(18) Uani 1 1 d . . . . .
H12B H 0.4530 0.5888 1.0270 0.057 Uiso 1 1 calc R U . . .
C13B C 0.42271(14) 0.5420(13) 0.9705(6) 0.052(2) Uani 1 1 d . . . . .
N14B N 0.43242(13) 0.4752(15) 0.9168(5) 0.064(3) Uani 1 1 d . . . . .
H14B H 0.4475 0.4868 0.9206 0.077 Uiso 1 1 calc R U . . .
C15B C 0.41846(19) 0.3902(16) 0.8571(7) 0.072(3) Uani 1 1 d . . . . .
H15C H 0.4043 0.4489 0.8320 0.086 Uiso 1 1 calc R U . . .
H15D H 0.4130 0.3004 0.8784 0.086 Uiso 1 1 calc R U . . .
C16B C 0.4298(2) 0.3446(16) 0.8015(7) 0.099(4) Uani 1 1 d . . . . .
H16C H 0.4181 0.2930 0.7605 0.119 Uiso 1 1 calc R U . . .
H16D H 0.4423 0.2720 0.8246 0.119 Uiso 1 1 calc R U . . .
N17B N 0.44079(10) 0.4710(14) 0.7676(3) 0.087(3) Uani 1 1 d . . . . .
C18B C 0.4515(3) 0.450(2) 0.7039(9) 0.109(5) Uani 1 1 d . . . . .
H18C H 0.4555 0.5474 0.6864 0.131 Uiso 1 1 calc R U . . .
H18D H 0.4399 0.4009 0.6614 0.131 Uiso 1 1 calc R U . . .
C19B C 0.4750(2) 0.3476(19) 0.7303(7) 0.076(4) Uani 1 1 d . . . . .
H19C H 0.4710 0.2512 0.7494 0.092 Uiso 1 1 calc R U . . .
H19D H 0.4812 0.3275 0.6865 0.092 Uiso 1 1 calc R U . . .
N20B N 0.49322(14) 0.4225(12) 0.7896(5) 0.059(2) Uani 1 1 d . . . . .
H20B H 0.4919 0.4233 0.8360 0.071 Uiso 1 1 calc R U . . .
C21B C 0.51064(19) 0.4857(13) 0.7756(5) 0.052(2) Uani 1 1 d . . . . .
N22B N 0.52648(11) 0.5551(10) 0.8329(4) 0.0410(16) Uani 1 1 d . . . . .
H22B H 0.5230 0.5548 0.8762 0.049 Uiso 1 1 calc R U . . .
C23B C 0.54767(14) 0.6274(10) 0.8335(5) 0.0398(19) Uani 1 1 d . . . . .
C24B C 0.55153(17) 0.6949(13) 0.7704(5) 0.052(2) Uani 1 1 d . . . . .
H24B H 0.5399 0.6897 0.7233 0.062 Uiso 1 1 calc R U . . .
C25B C 0.57314(19) 0.7723(17) 0.7770(7) 0.068(3) Uani 1 1 d . . . . .
H25B H 0.5755 0.8195 0.7336 0.082 Uiso 1 1 calc R U . . .
C26B C 0.58969(18) 0.7809(16) 0.8398(7) 0.062(3) Uani 1 1 d . . . . .
H26B H 0.6043 0.8271 0.8413 0.074 Uiso 1 1 calc R U . . .
C27B C 0.58567(17) 0.7213(13) 0.9045(6) 0.053(2) Uani 1 1 d . . . . .
H27B H 0.5973 0.7361 0.9510 0.063 Uiso 1 1 calc R U . . .
C28B C 0.56561(12) 0.6412(10) 0.9050(5) 0.0375(18) Uani 1 1 d . . . . .
N29B N 0.56122(12) 0.5823(12) 0.9689(3) 0.049(2) Uani 1 1 d . . . . .
H29B H 0.5464 0.5780 0.9694 0.059 Uiso 1 1 calc R U . . .
C30B C 0.57791(19) 0.5282(17) 1.0334(5) 0.070(4) Uani 1 1 d . . . . .
N31B N 0.56791(17) 0.4821(14) 1.0857(6) 0.072(3) Uani 1 1 d . . . . .
H31B H 0.5527 0.4950 1.0782 0.087 Uiso 1 1 calc R U . . .
C32B C 0.5809(2) 0.413(3) 1.1533(6) 0.116(7) Uani 1 1 d . . . . .
H32C H 0.5698 0.3534 1.1730 0.139 Uiso 1 1 calc R U . . .
H32D H 0.5921 0.3424 1.1404 0.139 Uiso 1 1 calc R U . . .
C33B C 0.59225(17) 0.494(2) 1.2053(8) 0.107(5) Uani 1 1 d . . . . .
H33D H 0.6005 0.4316 1.2480 0.160 Uiso 1 1 calc R U . . .
H33E H 0.5815 0.5611 1.2210 0.160 Uiso 1 1 calc R U . . .
H33F H 0.6038 0.5516 1.1877 0.160 Uiso 1 1 calc R U . . .
C34B C 0.4201(2) 0.587(2) 0.7384(10) 0.153(8) Uani 1 1 d . . . . .
H34D H 0.4129 0.6101 0.7790 0.229 Uiso 1 1 calc R U . . .
H34E H 0.4083 0.5447 0.6956 0.229 Uiso 1 1 calc R U . . .
H34F H 0.4265 0.6784 0.7225 0.229 Uiso 1 1 calc R U . . .
O1C O 0.77242(10) 0.1468(8) 0.7833(3) 0.0453(15) Uani 1 1 d . . . . .
O2C O 0.68689(9) 0.2277(8) 0.9629(3) 0.0373(13) Uani 1 1 d . . . . .
O3C O 0.57488(11) 0.3207(10) 0.5234(4) 0.0534(18) Uani 1 1 d . . . . .
O4C O 0.65335(11) 0.3079(9) 0.3237(3) 0.0476(15) Uani 1 1 d . . . . .
C1C C 0.74821(17) 0.4681(14) 0.6132(6) 0.061(3) Uani 1 1 d . . . . .
H1CA H 0.7585 0.5025 0.5831 0.091 Uiso 1 1 calc R U . . .
H1CB H 0.7462 0.5478 0.6471 0.091 Uiso 1 1 calc R U . . .
H1CC H 0.7329 0.4406 0.5797 0.091 Uiso 1 1 calc R U . . .
C2C C 0.75935(16) 0.3317(11) 0.6599(6) 0.046(2) Uani 1 1 d . . . . .
H2CA H 0.7627 0.2541 0.6262 0.055 Uiso 1 1 calc R U . . .
H2CB H 0.7744 0.3605 0.6960 0.055 Uiso 1 1 calc R U . . .
N3C N 0.74369(11) 0.2740(9) 0.7000(4) 0.0352(14) Uani 1 1 d . . . . .
H3CA H 0.7286 0.2958 0.6853 0.042 Uiso 1 1 calc R U . . .
C4C C 0.75228(11) 0.1846(9) 0.7615(4) 0.0279(14) Uani 1 1 d . . . . .
N5C N 0.73487(12) 0.1473(8) 0.7963(4) 0.0397(16) Uani 1 1 d . . . . .
H5CA H 0.7206 0.1779 0.7733 0.048 Uiso 1 1 calc R U . . .
C6C C 0.73703(12) 0.0695(11) 0.8615(4) 0.0386(18) Uani 1 1 d . . . . .
C7C C 0.75698(14) -0.0173(11) 0.8975(4) 0.0393(19) Uani 1 1 d . . . . .
H7CA H 0.7696 -0.0225 0.8750 0.047 Uiso 1 1 calc R U . . .
C8C C 0.75889(15) -0.0934(11) 0.9623(5) 0.0385(18) Uani 1 1 d . . . . .
H8CA H 0.7732 -0.1424 0.9863 0.046 Uiso 1 1 calc R U . . .
C9C C 0.74025(15) -0.1003(11) 0.9937(5) 0.0398(19) Uani 1 1 d . . . . .
H9CA H 0.7412 -0.1612 1.0363 0.048 Uiso 1 1 calc R U . . .
C10C C 0.71955(15) -0.0150(11) 0.9614(5) 0.0421(19) Uani 1 1 d . . . . .
H10C H 0.7072 -0.0105 0.9852 0.051 Uiso 1 1 calc R U . . .
C11C C 0.71778(12) 0.0623(9) 0.8936(4) 0.0313(16) Uani 1 1 d . . . . .
N12C N 0.69753(10) 0.1384(8) 0.8595(3) 0.0285(13) Uani 1 1 d . . . . .
H12C H 0.6929 0.1331 0.8100 0.034 Uiso 1 1 calc R U . . .
C13C C 0.68376(13) 0.2212(10) 0.8924(4) 0.0333(17) Uani 1 1 d . . . . .
N14C N 0.66435(11) 0.2837(8) 0.8444(4) 0.0336(14) Uani 1 1 d . . . . .
H14C H 0.6603 0.2599 0.7964 0.040 Uiso 1 1 calc R U . . .
C15C C 0.65078(15) 0.3879(13) 0.8730(5) 0.052(2) Uani 1 1 d . . . . .
H15E H 0.6603 0.4788 0.8889 0.062 Uiso 1 1 calc R U . . .
H15F H 0.6473 0.3451 0.9181 0.062 Uiso 1 1 calc R U . . .
C16C C 0.62825(19) 0.4293(12) 0.8174(6) 0.058(3) Uani 1 1 d . U . . .
H16E H 0.6194 0.4965 0.8424 0.069 Uiso 1 1 calc R U . . .
H16F H 0.6320 0.4858 0.7760 0.069 Uiso 1 1 calc R U . . .
N17C N 0.61309(11) 0.3052(9) 0.7849(4) 0.0396(16) Uani 1 1 d . . . . .
C18C C 0.59201(16) 0.3605(13) 0.7314(5) 0.056(3) Uani 1 1 d . . . . .
H18E H 0.5839 0.4267 0.7590 0.067 Uiso 1 1 calc R U . . .
H18F H 0.5815 0.2746 0.7134 0.067 Uiso 1 1 calc R U . . .
C19C C 0.59450(16) 0.4421(12) 0.6644(5) 0.047(2) Uani 1 1 d . . . . .
H19E H 0.5786 0.4648 0.6317 0.056 Uiso 1 1 calc R U . . .
H19F H 0.6024 0.5379 0.6812 0.056 Uiso 1 1 calc R U . . .
N20C N 0.60774(12) 0.3632(10) 0.6191(4) 0.0413(17) Uani 1 1 d . . . . .
H20C H 0.6231 0.3524 0.6363 0.050 Uiso 1 1 calc R U . . .
C21C C 0.59628(14) 0.3078(11) 0.5518(5) 0.0377(18) Uani 1 1 d . . . . .
N22C N 0.61130(12) 0.2425(11) 0.5161(4) 0.0448(19) Uani 1 1 d . . . . .
H22C H 0.6264 0.2445 0.5400 0.054 Uiso 1 1 calc R U . . .
C23C C 0.60506(14) 0.1728(11) 0.4453(4) 0.0400(19) Uani 1 1 d . . . . .
C24C C 0.58372(17) 0.1081(15) 0.4192(6) 0.060(3) Uani 1 1 d . . . . .
H24C H 0.5730 0.1047 0.4495 0.071 Uiso 1 1 calc R U . . .
C25C C 0.57739(19) 0.044(2) 0.3437(7) 0.090(5) Uani 1 1 d . . . . .
H25C H 0.5621 0.0045 0.3225 0.108 Uiso 1 1 calc R U . . .
C26C C 0.5934(2) 0.040(2) 0.3051(7) 0.093(5) Uani 1 1 d . . . . .
H26C H 0.5897 -0.0126 0.2588 0.112 Uiso 1 1 calc R U . . .
C27C C 0.6151(2) 0.1101(18) 0.3286(6) 0.075(4) Uani 1 1 d . . . . .
H27C H 0.6257 0.1112 0.2980 0.090 Uiso 1 1 calc R U . . .
C28C C 0.62083(14) 0.1801(12) 0.4006(4) 0.0420(19) Uani 1 1 d . . . . .
N29C N 0.64398(12) 0.2400(9) 0.4329(4) 0.0377(16) Uani 1 1 d . . . . .
H29C H 0.6497 0.2330 0.4821 0.045 Uiso 1 1 calc R U . . .
C30C C 0.65812(14) 0.3076(9) 0.3939(5) 0.0357(17) Uani 1 1 d . . . . .
N31C N 0.67747(14) 0.3627(13) 0.4411(4) 0.061(3) Uani 1 1 d . . . . .
H31C H 0.6789 0.3648 0.4898 0.073 Uiso 1 1 calc R U . . .
C32C C 0.69698(16) 0.4217(11) 0.4107(5) 0.045(2) Uani 1 1 d . . . . .
H32E H 0.7060 0.4987 0.4449 0.054 Uiso 1 1 calc R U . . .
H32F H 0.6903 0.4670 0.3606 0.054 Uiso 1 1 calc R U . . .
C33C C 0.71295(19) 0.2930(14) 0.4046(8) 0.076(4) Uani 1 1 d . . . . .
H33G H 0.7256 0.3287 0.3841 0.113 Uiso 1 1 calc R U . . .
H33H H 0.7038 0.2168 0.3713 0.113 Uiso 1 1 calc R U . . .
H33I H 0.7198 0.2504 0.4547 0.113 Uiso 1 1 calc R U . . .
C34C C 0.6072(6) 0.217(2) 0.8364(15) 0.237(17) Uani 1 1 d . . . . .
H34G H 0.6215 0.1786 0.8719 0.355 Uiso 1 1 calc R U . . .
H34H H 0.5976 0.1333 0.8107 0.355 Uiso 1 1 calc R U . . .
H34I H 0.5981 0.2744 0.8639 0.355 Uiso 1 1 calc R U . . .
N1D N 0.16557(11) -0.0493(8) 0.1356(4) 0.0329(14) Uani 1 1 d . . . . .
C1D C 0.15381(11) 0.0398(10) 0.1865(4) 0.0334(17) Uani 1 1 d . . . . .
H1DA H 0.1507 -0.0280 0.2249 0.040 Uiso 1 1 calc R U . . .
H1DB H 0.1384 0.0769 0.1556 0.040 Uiso 1 1 calc R U . . .
C2D C 0.16838(16) 0.1730(13) 0.2270(5) 0.046(2) Uani 1 1 d . . . . .
H2DA H 0.1845 0.1398 0.2534 0.055 Uiso 1 1 calc R U . . .
H2DB H 0.1696 0.2494 0.1896 0.055 Uiso 1 1 calc R U . . .
C3D C 0.15664(16) 0.2384(13) 0.2830(4) 0.051(2) Uani 1 1 d . . . . .
H3DA H 0.1563 0.1630 0.3217 0.061 Uiso 1 1 calc R U . . .
H3DB H 0.1402 0.2648 0.2567 0.061 Uiso 1 1 calc R U . . .
C4D C 0.16988(18) 0.3807(16) 0.3225(6) 0.062(3) Uani 1 1 d . . . . .
H4DA H 0.1617 0.4204 0.3580 0.093 Uiso 1 1 calc R U . . .
H4DB H 0.1701 0.4560 0.2844 0.093 Uiso 1 1 calc R U . . .
H4DC H 0.1861 0.3544 0.3497 0.093 Uiso 1 1 calc R U . . .
C5D C 0.18629(13) -0.1335(10) 0.1879(4) 0.0358(18) Uani 1 1 d . . . . .
H5DA H 0.1990 -0.0622 0.2103 0.043 Uiso 1 1 calc R U . . .
H5DB H 0.1811 -0.1790 0.2294 0.043 Uiso 1 1 calc R U . . .
C6D C 0.19590(13) -0.2545(11) 0.1467(4) 0.0370(18) Uani 1 1 d . . . . .
H6DA H 0.1834 -0.3281 0.1253 0.044 Uiso 1 1 calc R U . . .
H6DB H 0.2010 -0.2102 0.1047 0.044 Uiso 1 1 calc R U . . .
C7D C 0.21657(16) -0.3311(11) 0.2009(4) 0.0409(19) Uani 1 1 d . . . . .
H7DA H 0.2118 -0.3664 0.2454 0.049 Uiso 1 1 calc R U . . .
H7DB H 0.2296 -0.2595 0.2183 0.049 Uiso 1 1 calc R U . . .
C8D C 0.2248(2) -0.4627(13) 0.1623(6) 0.064(3) Uani 1 1 d . . . . .
H8DA H 0.2380 -0.5123 0.1982 0.096 Uiso 1 1 calc R U . . .
H8DB H 0.2300 -0.4271 0.1193 0.096 Uiso 1 1 calc R U . . .
H8DC H 0.2118 -0.5332 0.1448 0.096 Uiso 1 1 calc R U . . .
C9D C 0.14805(13) -0.1563(10) 0.0872(4) 0.0345(18) Uani 1 1 d . . . . .
H9DA H 0.1557 -0.2058 0.0522 0.041 Uiso 1 1 calc R U . . .
H9DB H 0.1347 -0.0978 0.0564 0.041 Uiso 1 1 calc R U . . .
C10D C 0.13827(12) -0.2759(10) 0.1285(4) 0.0354(18) Uani 1 1 d . . . . .
H10D H 0.1292 -0.2292 0.1604 0.043 Uiso 1 1 calc R U . . .
H10E H 0.1514 -0.3332 0.1616 0.043 Uiso 1 1 calc R U . . .
C11D C 0.12211(18) -0.3814(13) 0.0708(6) 0.057(2) Uani 1 1 d . . . . .
H11A H 0.1086 -0.3242 0.0398 0.068 Uiso 1 1 calc R U . . .
H11B H 0.1310 -0.4217 0.0367 0.068 Uiso 1 1 calc R U . . .
C12D C 0.11288(19) -0.5109(14) 0.1089(6) 0.058(2) Uani 1 1 d . . . . .
H12D H 0.1027 -0.5744 0.0703 0.086 Uiso 1 1 calc R U . . .
H12E H 0.1039 -0.4716 0.1420 0.086 Uiso 1 1 calc R U . . .
H12F H 0.1262 -0.5694 0.1386 0.086 Uiso 1 1 calc R U . . .
C13D C 0.17570(13) 0.0474(10) 0.0854(4) 0.0338(17) Uani 1 1 d . . . . .
H13A H 0.1826 -0.0181 0.0538 0.041 Uiso 1 1 calc R U . . .
H13B H 0.1887 0.1068 0.1176 0.041 Uiso 1 1 calc R U . . .
C14D C 0.15828(14) 0.1547(10) 0.0330(5) 0.0416(19) Uani 1 1 d . . . . .
H14D H 0.1467 0.0970 -0.0057 0.050 Uiso 1 1 calc R U . . .
H14E H 0.1496 0.2116 0.0627 0.050 Uiso 1 1 calc R U . . .
C15D C 0.17123(16) 0.2605(10) -0.0047(5) 0.0431(19) Uani 1 1 d . . . . .
H15G H 0.1806 0.3302 0.0333 0.052 Uiso 1 1 calc R U . . .
H15H H 0.1822 0.2036 -0.0261 0.052 Uiso 1 1 calc R U . . .
C16D C 0.15490(16) 0.3465(13) -0.0657(5) 0.052(2) Uani 1 1 d . . . . .
H16G H 0.1639 0.4169 -0.0873 0.078 Uiso 1 1 calc R U . . .
H16H H 0.1437 0.4009 -0.0451 0.078 Uiso 1 1 calc R U . . .
H16I H 0.1463 0.2782 -0.1050 0.078 Uiso 1 1 calc R U . . .
N1E N 0.33310(19) -0.2099(9) 0.3774(5) 0.057(2) Uani 1 1 d . . . . .
C1E C 0.3484(2) -0.1040(13) 0.3538(6) 0.058(3) Uani 1 1 d . . . . .
H1EA H 0.3584 -0.0556 0.3996 0.070 Uiso 1 1 calc R U . . .
H1EB H 0.3384 -0.0257 0.3236 0.070 Uiso 1 1 calc R U . . .
C2E C 0.3645(2) -0.1618(12) 0.3085(5) 0.068(3) Uani 1 1 d . . . . .
H2EA H 0.3550 -0.1863 0.2568 0.082 Uiso 1 1 calc R U . . .
H2EB H 0.3723 -0.2538 0.3320 0.082 Uiso 1 1 calc R U . . .
C3E C 0.3838(2) -0.0421(16) 0.3046(7) 0.075(4) Uani 1 1 d . . . . .
H3EA H 0.3907 -0.0672 0.2630 0.091 Uiso 1 1 calc R U . . .
H3EB H 0.3764 0.0571 0.2943 0.091 Uiso 1 1 calc R U . . .
C4E C 0.4035(3) -0.0379(17) 0.3801(7) 0.081(4) Uani 1 1 d . . . . .
H4EA H 0.4151 0.0385 0.3774 0.122 Uiso 1 1 calc R U . . .
H4EB H 0.4113 -0.1349 0.3891 0.122 Uiso 1 1 calc R U . . .
H4EC H 0.3966 -0.0146 0.4214 0.122 Uiso 1 1 calc R U . . .
C5E C 0.3196(2) -0.3023(13) 0.3125(7) 0.065(3) Uani 1 1 d . . . . .
H5EA H 0.3100 -0.3757 0.3311 0.078 Uiso 1 1 calc R U . . .
H5EB H 0.3308 -0.3579 0.2916 0.078 Uiso 1 1 calc R U . . .
C6E C 0.3028(3) -0.2079(13) 0.2476(6) 0.079(4) Uani 1 1 d . . . . .
H6EA H 0.3122 -0.1550 0.2186 0.095 Uiso 1 1 calc R U . . .
H6EB H 0.2942 -0.1332 0.2693 0.095 Uiso 1 1 calc R U . . .
C7E C 0.2847(4) -0.317(3) 0.1940(12) 0.124(6) Uani 1 1 d . U . . .
H7EA H 0.2742 -0.3565 0.2228 0.148 Uiso 1 1 calc R U . . .
H7EB H 0.2749 -0.2571 0.1521 0.148 Uiso 1 1 calc R U . . .
C8E C 0.2937(2) -0.4395(12) 0.1620(7) 0.098(5) Uani 1 1 d . . . . .
H8EA H 0.2806 -0.4963 0.1299 0.147 Uiso 1 1 calc R U . . .
H8EB H 0.3029 -0.5036 0.2023 0.147 Uiso 1 1 calc R U . . .
H8EC H 0.3039 -0.4032 0.1317 0.147 Uiso 1 1 calc R U . . .
C9E C 0.3460(2) -0.3209(11) 0.4353(6) 0.061(3) Uani 1 1 d . . . . .
H9EA H 0.3584 -0.3689 0.4166 0.073 Uiso 1 1 calc R U . . .
H9EB H 0.3348 -0.3992 0.4407 0.073 Uiso 1 1 calc R U . . .
C10E C 0.35747(17) -0.2527(12) 0.5137(6) 0.058(2) Uani 1 1 d . . . . .
H10F H 0.3645 -0.1554 0.5076 0.070 Uiso 1 1 calc R U . . .
H10G H 0.3453 -0.2359 0.5405 0.070 Uiso 1 1 calc R U . . .
C11E C 0.37620(13) -0.3546(11) 0.5597(5) 0.052(2) Uani 1 1 d . . . . .
H11C H 0.3702 -0.4578 0.5543 0.062 Uiso 1 1 calc R U . . .
H11D H 0.3795 -0.3267 0.6134 0.062 Uiso 1 1 calc R U . . .
C12E C 0.39922(14) -0.3490(11) 0.5362(5) 0.057(2) Uani 1 1 d . . . . .
H12G H 0.4109 -0.4146 0.5688 0.085 Uiso 1 1 calc R U . . .
H12H H 0.4052 -0.2469 0.5409 0.085 Uiso 1 1 calc R U . . .
H12I H 0.3962 -0.3818 0.4838 0.085 Uiso 1 1 calc R U . . .
C13E C 0.3168(2) -0.1230(12) 0.4133(5) 0.057(3) Uani 1 1 d . . . . .
H13C H 0.3264 -0.0752 0.4600 0.069 Uiso 1 1 calc R U . . .
H13D H 0.3090 -0.0433 0.3784 0.069 Uiso 1 1 calc R U . . .
C14E C 0.2982(2) -0.2180(18) 0.4322(10) 0.086(4) Uani 1 1 d . . . . .
H14F H 0.3056 -0.3008 0.4656 0.103 Uiso 1 1 calc R U . . .
H14G H 0.2876 -0.2603 0.3857 0.103 Uiso 1 1 calc R U . . .
C15E C 0.2835(3) -0.112(3) 0.4743(8) 0.114(7) Uani 1 1 d . . . . .
H15I H 0.2730 -0.1723 0.4962 0.137 Uiso 1 1 calc R U . . .
H15J H 0.2944 -0.0554 0.5153 0.137 Uiso 1 1 calc R U . . .
C16E C 0.2706(2) -0.017(3) 0.4212(9) 0.115(7) Uani 1 1 d . . . . .
H16J H 0.2621 0.0525 0.4449 0.172 Uiso 1 1 calc R U . . .
H16K H 0.2594 -0.0743 0.3823 0.172 Uiso 1 1 calc R U . . .
H16L H 0.2812 0.0382 0.3982 0.172 Uiso 1 1 calc R U . . .
N1F N 0.49973(15) 0.3561(6) 0.5013(5) 0.0430(10) Uani 1 1 d . . . . .
C1F C 0.49176(16) 0.2650(15) 0.4317(5) 0.051(2) Uani 1 1 d . . . . .
H1FA H 0.5056 0.2106 0.4250 0.062 Uiso 1 1 calc R U . . .
H1FB H 0.4866 0.3341 0.3887 0.062 Uiso 1 1 calc R U . . .
C2F C 0.47249(19) 0.1545(13) 0.4260(7) 0.060(3) Uani 1 1 d . . . . .
H2FA H 0.4586 0.2020 0.4361 0.072 Uiso 1 1 calc R U . . .
H2FB H 0.4778 0.0720 0.4620 0.072 Uiso 1 1 calc R U . . .
C3F C 0.4660(2) 0.0907(16) 0.3338(14) 0.155(10) Uani 1 1 d . . . . .
H3FA H 0.4502 0.0445 0.3177 0.186 Uiso 1 1 calc R U . . .
H3FB H 0.4671 0.1711 0.2983 0.186 Uiso 1 1 calc R U . . .
C4F C 0.48460(16) -0.0185(13) 0.3407(7) 0.072(3) Uani 1 1 d . . . . .
H4FA H 0.4826 -0.0692 0.2923 0.108 Uiso 1 1 calc R U . . .
H4FB H 0.4838 -0.0914 0.3793 0.108 Uiso 1 1 calc R U . . .
H4FC H 0.4999 0.0315 0.3550 0.108 Uiso 1 1 calc R U . . .
C5F C 0.52023(15) 0.4484(13) 0.4920(5) 0.045(2) Uani 1 1 d . . . . .
H5FA H 0.5152 0.5002 0.4430 0.054 Uiso 1 1 calc R U . . .
H5FB H 0.5332 0.3800 0.4899 0.054 Uiso 1 1 calc R U . . .
C6F C 0.52996(16) 0.5639(16) 0.5531(5) 0.056(3) Uani 1 1 d . . . . .
H6FA H 0.5370 0.5122 0.6013 0.067 Uiso 1 1 calc R U . . .
H6FB H 0.5168 0.6259 0.5597 0.067 Uiso 1 1 calc R U . . .
C7F C 0.54866(17) 0.6655(15) 0.5348(7) 0.060(3) Uani 1 1 d . . . . .
H7FA H 0.5570 0.7206 0.5807 0.072 Uiso 1 1 calc R U . . .
H7FB H 0.5603 0.6037 0.5190 0.072 Uiso 1 1 calc R U . . .
C8F C 0.5380(3) 0.7732(19) 0.4741(10) 0.105(5) Uani 1 1 d . . . . .
H8FA H 0.5503 0.8387 0.4656 0.158 Uiso 1 1 calc R U . . .
H8FB H 0.5261 0.8329 0.4891 0.158 Uiso 1 1 calc R U . . .
H8FC H 0.5306 0.7191 0.4276 0.158 Uiso 1 1 calc R U . . .
C9F C 0.48008(14) 0.4557(14) 0.5129(5) 0.050(2) Uani 1 1 d . . . . .
H9FA H 0.4669 0.3920 0.5174 0.060 Uiso 1 1 calc R U . . .
H9FB H 0.4860 0.5097 0.5611 0.060 Uiso 1 1 calc R U . . .
C10F C 0.47086(15) 0.5672(14) 0.4515(6) 0.059(3) Uani 1 1 d . . . . .
H10H H 0.4630 0.5154 0.4040 0.070 Uiso 1 1 calc R U . . .
H10I H 0.4840 0.6265 0.4430 0.070 Uiso 1 1 calc R U . . .
C11F C 0.45354(19) 0.6682(18) 0.4747(8) 0.073(3) Uani 1 1 d . . . . .
H11E H 0.4447 0.7243 0.4298 0.088 Uiso 1 1 calc R U . . .
H11F H 0.4421 0.6052 0.4909 0.088 Uiso 1 1 calc R U . . .
C12F C 0.46311(18) 0.7718(12) 0.5330(6) 0.061(3) Uani 1 1 d . . . . .
H12J H 0.4503 0.8287 0.5443 0.092 Uiso 1 1 calc R U . . .
H12K H 0.4737 0.8397 0.5168 0.092 Uiso 1 1 calc R U . . .
H12L H 0.4719 0.7184 0.5782 0.092 Uiso 1 1 calc R U . . .
C13F C 0.50734(16) 0.2612(13) 0.5719(5) 0.045(2) Uani 1 1 d . . . . .
H13E H 0.5116 0.3275 0.6164 0.055 Uiso 1 1 calc R U . . .
H13F H 0.4939 0.1995 0.5758 0.055 Uiso 1 1 calc R U . . .
C14F C 0.52725(17) 0.1641(17) 0.5738(6) 0.067(3) Uani 1 1 d . . . . .
H14H H 0.5412 0.2240 0.5731 0.081 Uiso 1 1 calc R U . . .
H14I H 0.5235 0.0976 0.5294 0.081 Uiso 1 1 calc R U . . .
C15F C 0.53226(16) 0.0713(15) 0.6472(4) 0.081(4) Uani 1 1 d . . . . .
H15K H 0.5439 -0.0064 0.6443 0.098 Uiso 1 1 calc R U . . .
H15L H 0.5399 0.1375 0.6897 0.098 Uiso 1 1 calc R U . . .
C16F C 0.5131(4) 0.001(4) 0.6649(9) 0.165(12) Uani 1 1 d . . . . .
H16M H 0.5186 -0.0514 0.7130 0.247 Uiso 1 1 calc R U . . .
H16N H 0.5058 -0.0702 0.6252 0.247 Uiso 1 1 calc R U . . .
H16O H 0.5014 0.0759 0.6689 0.247 Uiso 1 1 calc R U . . .
N1G N 0.66665(17) -0.2200(10) 0.6212(6) 0.063(3) Uani 1 1 d . . . . .
C1G C 0.65111(18) -0.1046(10) 0.6467(6) 0.050(2) Uani 1 1 d . . . . .
H1GA H 0.6409 -0.0573 0.6010 0.060 Uiso 1 1 calc R U . . .
H1GB H 0.6616 -0.0262 0.6752 0.060 Uiso 1 1 calc R U . . .
C2G C 0.6349(2) -0.1572(15) 0.6960(8) 0.092(5) Uani 1 1 d . . . . .
H2GA H 0.6274 -0.2532 0.6771 0.110 Uiso 1 1 calc R U . . .
H2GB H 0.6442 -0.1706 0.7489 0.110 Uiso 1 1 calc R U . . .
C3G C 0.6170(3) -0.0423(18) 0.6912(9) 0.085(4) Uani 1 1 d . . . . .
H3GA H 0.6105 -0.0555 0.7349 0.103 Uiso 1 1 calc R U . . .
H3GB H 0.6251 0.0550 0.6976 0.103 Uiso 1 1 calc R U . . .
C4G C 0.5978(2) -0.0326(16) 0.6265(10) 0.087(4) Uani 1 1 d . . . . .
H4GA H 0.5874 0.0488 0.6326 0.131 Uiso 1 1 calc R U . . .
H4GB H 0.5890 -0.1263 0.6196 0.131 Uiso 1 1 calc R U . . .
H4GC H 0.6036 -0.0137 0.5824 0.131 Uiso 1 1 calc R U . . .
C5G C 0.6812(3) -0.3079(11) 0.6896(8) 0.089(5) Uani 1 1 d . . . . .
H5GA H 0.6703 -0.3660 0.7105 0.106 Uiso 1 1 calc R U . . .
H5GB H 0.6912 -0.3797 0.6717 0.106 Uiso 1 1 calc R U . . .
C6G C 0.6963(2) -0.2213(13) 0.7504(9) 0.092(5) Uani 1 1 d . . . . .
H6GA H 0.6867 -0.1780 0.7814 0.110 Uiso 1 1 calc R U . . .
H6GB H 0.7033 -0.1383 0.7287 0.110 Uiso 1 1 calc R U . . .
C7G C 0.71585(14) -0.3143(10) 0.8000(5) 0.0478(19) Uani 1 1 d . . . . .
H7GA H 0.7237 -0.3766 0.7698 0.057 Uiso 1 1 calc R U . . .
H7GB H 0.7277 -0.2515 0.8349 0.057 Uiso 1 1 calc R U . . .
C8G C 0.7037(3) -0.398(3) 0.8375(8) 0.189(14) Uani 1 1 d . . . . .
H8GA H 0.7145 -0.4658 0.8718 0.283 Uiso 1 1 calc R U . . .
H8GB H 0.6917 -0.4557 0.8014 0.283 Uiso 1 1 calc R U . . .
H8GC H 0.6961 -0.3331 0.8665 0.283 Uiso 1 1 calc R U . . .
C9G C 0.6505(2) -0.3275(13) 0.5667(8) 0.070(3) Uani 1 1 d . . . . .
H9GA H 0.6605 -0.4059 0.5539 0.084 Uiso 1 1 calc R U . . .
H9GB H 0.6403 -0.3763 0.5941 0.084 Uiso 1 1 calc R U . . .
C10G C 0.6347(4) -0.2683(14) 0.4933(7) 0.123(7) Uani 1 1 d . . . . .
H10J H 0.6445 -0.2432 0.4592 0.148 Uiso 1 1 calc R U . . .
H10K H 0.6271 -0.1755 0.5037 0.148 Uiso 1 1 calc R U . . .
C11G C 0.6156(5) -0.3779(15) 0.4535(9) 0.173(12) Uani 1 1 d . . . . .
H11G H 0.6235 -0.4642 0.4375 0.208 Uiso 1 1 calc R U . . .
H11H H 0.6077 -0.4145 0.4910 0.208 Uiso 1 1 calc R U . . .
C12G C 0.5974(3) -0.326(2) 0.3882(12) 0.159(8) Uani 1 1 d . U . . .
H12M H 0.5904 -0.4115 0.3571 0.238 Uiso 1 1 calc R U . . .
H12N H 0.6044 -0.2585 0.3586 0.238 Uiso 1 1 calc R U . . .
H12O H 0.5852 -0.2737 0.4050 0.238 Uiso 1 1 calc R U . . .
C13G C 0.6831(2) -0.1294(12) 0.5887(9) 0.078(4) Uani 1 1 d . . . . .
H13G H 0.6922 -0.0622 0.6287 0.094 Uiso 1 1 calc R U . . .
H13H H 0.6734 -0.0660 0.5482 0.094 Uiso 1 1 calc R U . . .
C14G C 0.7007(4) -0.214(2) 0.5566(11) 0.109(6) Uani 1 1 d . . . . .
H14J H 0.7108 -0.2756 0.5973 0.131 Uiso 1 1 calc R U . . .
H14K H 0.6918 -0.2826 0.5171 0.131 Uiso 1 1 calc R U . . .
C15G C 0.7156(2) -0.1263(16) 0.5253(8) 0.084(5) Uani 1 1 d . . . . .
H15M H 0.7058 -0.0818 0.4781 0.101 Uiso 1 1 calc R U . . .
H15N H 0.7270 -0.1937 0.5113 0.101 Uiso 1 1 calc R U . . .
C16G C 0.7297(3) 0.000(2) 0.5739(9) 0.088(4) Uani 1 1 d . U . . .
H16P H 0.7393 0.0503 0.5460 0.132 Uiso 1 1 calc R U . . .
H16Q H 0.7398 -0.0417 0.6205 0.132 Uiso 1 1 calc R U . . .
H16R H 0.7187 0.0713 0.5862 0.132 Uiso 1 1 calc R U . . .
N1H N 0.83423(11) -0.0513(8) 0.8630(3) 0.0326(14) Uani 1 1 d . . . . .
C1H C 0.84593(15) 0.0454(11) 0.8155(4) 0.0401(19) Uani 1 1 d . . . . .
H1HA H 0.8608 0.0851 0.8486 0.048 Uiso 1 1 calc R U . . .
H1HB H 0.8501 -0.0188 0.7775 0.048 Uiso 1 1 calc R U . . .
C2H C 0.83176(14) 0.1727(11) 0.7756(4) 0.0369(17) Uani 1 1 d . . . . .
H2HA H 0.8303 0.2489 0.8128 0.044 Uiso 1 1 calc R U . . .
H2HB H 0.8157 0.1377 0.7492 0.044 Uiso 1 1 calc R U . . .
C3H C 0.84321(15) 0.2426(11) 0.7180(5) 0.045(2) Uani 1 1 d . . . . .
H3HA H 0.8594 0.2747 0.7442 0.054 Uiso 1 1 calc R U . . .
H3HB H 0.8442 0.1671 0.6800 0.054 Uiso 1 1 calc R U . . .
C4H C 0.8295(2) 0.3722(14) 0.6797(7) 0.064(3) Uani 1 1 d . . . . .
H4HA H 0.8372 0.4138 0.6434 0.096 Uiso 1 1 calc R U . . .
H4HB H 0.8288 0.4481 0.7171 0.096 Uiso 1 1 calc R U . . .
H4HC H 0.8135 0.3404 0.6532 0.096 Uiso 1 1 calc R U . . .
C5H C 0.81400(12) -0.1378(10) 0.8129(4) 0.0341(18) Uani 1 1 d . . . . .
H5HA H 0.8195 -0.1842 0.7721 0.041 Uiso 1 1 calc R U . . .
H5HB H 0.8013 -0.0669 0.7892 0.041 Uiso 1 1 calc R U . . .
C6H C 0.80352(14) -0.2594(11) 0.8518(4) 0.0352(17) Uani 1 1 d . . . . .
H6HA H 0.7982 -0.2149 0.8933 0.042 Uiso 1 1 calc R U . . .
H6HB H 0.8158 -0.3338 0.8738 0.042 Uiso 1 1 calc R U . . .
C7H C 0.78271(14) -0.3369(12) 0.7966(5) 0.048(2) Uani 1 1 d . . . . .
H7HA H 0.7701 -0.2635 0.7763 0.058 Uiso 1 1 calc R U . . .
H7HB H 0.7879 -0.3776 0.7539 0.058 Uiso 1 1 calc R U . . .
C8H C 0.77323(16) -0.4603(14) 0.8344(6) 0.056(2) Uani 1 1 d . . . . .
H8HA H 0.7597 -0.5061 0.7983 0.084 Uiso 1 1 calc R U . . .
H8HB H 0.7683 -0.4202 0.8770 0.084 Uiso 1 1 calc R U . . .
H8HC H 0.7855 -0.5351 0.8526 0.084 Uiso 1 1 calc R U . . .
C9H C 0.85272(14) -0.1509(11) 0.9117(4) 0.0377(19) Uani 1 1 d . . . . .
H9HA H 0.8462 -0.1970 0.9504 0.045 Uiso 1 1 calc R U . . .
H9HB H 0.8663 -0.0891 0.9383 0.045 Uiso 1 1 calc R U . . .
C10H C 0.86154(15) -0.2748(11) 0.8690(5) 0.042(2) Uani 1 1 d . . . . .
H10L H 0.8481 -0.3332 0.8387 0.050 Uiso 1 1 calc R U . . .
H10M H 0.8699 -0.2311 0.8345 0.050 Uiso 1 1 calc R U . . .
C11H C 0.8779(2) -0.3741(14) 0.9255(5) 0.062(3) Uani 1 1 d . . . . .
H11I H 0.8692 -0.4173 0.9594 0.074 Uiso 1 1 calc R U . . .
H11J H 0.8909 -0.3135 0.9566 0.074 Uiso 1 1 calc R U . . .
C12H C 0.8881(2) -0.4988(14) 0.8889(7) 0.071(3) Uani 1 1 d . . . . .
H12P H 0.8983 -0.5608 0.9280 0.106 Uiso 1 1 calc R U . . .
H12Q H 0.8972 -0.4568 0.8569 0.106 Uiso 1 1 calc R U . . .
H12R H 0.8752 -0.5596 0.8582 0.106 Uiso 1 1 calc R U . . .
C13H C 0.82485(13) 0.0526(11) 0.9140(4) 0.0351(17) Uani 1 1 d . . . . .
H13I H 0.8124 0.1158 0.8817 0.042 Uiso 1 1 calc R U . . .
H13J H 0.8174 -0.0090 0.9455 0.042 Uiso 1 1 calc R U . . .
C14H C 0.84242(12) 0.1509(9) 0.9646(4) 0.0304(16) Uani 1 1 d . . . . .
H14L H 0.8515 0.2054 0.9353 0.037 Uiso 1 1 calc R U . . .
H14M H 0.8535 0.0910 1.0035 0.037 Uiso 1 1 calc R U . . .
C15H C 0.82918(13) 0.2616(13) 1.0021(5) 0.052(2) Uani 1 1 d . . . . .
H15O H 0.8174 0.2062 1.0204 0.062 Uiso 1 1 calc R U . . .
H15P H 0.8206 0.3329 0.9635 0.062 Uiso 1 1 calc R U . . .
C16H C 0.8452(2) 0.3506(12) 1.0692(6) 0.054(2) Uani 1 1 d . . . . .
H16S H 0.8354 0.4114 1.0928 0.081 Uiso 1 1 calc R U . . .
H16T H 0.8558 0.4152 1.0507 0.081 Uiso 1 1 calc R U . . .
H16U H 0.8546 0.2812 1.1064 0.081 Uiso 1 1 calc R U . . .
N1I N 1.00699(12) 0.4634(8) 1.0253(4) 0.0598(18) Uani 1 1 d . . . A 1
C1I C 0.99237(12) 0.5619(8) 1.0621(4) 0.0527(16) Uani 1 1 d . . . A 1
H1IA H 1.0031 0.6114 1.1061 0.063 Uiso 1 1 calc R U . A 1
H1IB H 0.9850 0.6404 1.0259 0.063 Uiso 1 1 calc R U . A 1
C2I C 0.97348(17) 0.4845(11) 1.0877(7) 0.082(3) Uani 1 1 d . . . A 1
H2IA H 0.9805 0.4120 1.1278 0.099 Uiso 1 1 calc R U . A 1
H2IB H 0.9629 0.4304 1.0452 0.099 Uiso 1 1 calc R U . A 1
C3I C 0.9579(3) 0.618(3) 1.1218(11) 0.155(11) Uani 1 1 d . . . A 1
H3IA H 0.9487 0.5722 1.1537 0.186 Uiso 1 1 calc R U . A 1
H3IB H 0.9686 0.6939 1.1517 0.186 Uiso 1 1 calc R U . A 1
C4I C 0.9446(3) 0.673(3) 1.0645(10) 0.161(12) Uani 1 1 d . . . A 1
H4IA H 0.9346 0.7480 1.0789 0.241 Uiso 1 1 calc R U . A 1
H4IB H 0.9348 0.5954 1.0346 0.241 Uiso 1 1 calc R U . A 1
H4IC H 0.9541 0.7205 1.0347 0.241 Uiso 1 1 calc R U . A 1
C5I C 1.02440(13) 0.5617(8) 1.0015(4) 0.0526(16) Uani 1 1 d . . . A 1
H5IA H 1.0156 0.6390 0.9670 0.063 Uiso 1 1 calc R U . A 1
H5IB H 1.0343 0.6128 1.0466 0.063 Uiso 1 1 calc R U . A 1
C6I C 1.0402(2) 0.4824(12) 0.9633(6) 0.088(3) Uani 0.61(3) 1 d . . P A 1
H6IA H 1.0305 0.4322 0.9176 0.105 Uiso 0.61(3) 1 calc R U P A 1
H6IB H 1.0492 0.4050 0.9974 0.105 Uiso 0.61(3) 1 calc R U P A 1
C7I C 1.0580(3) 0.5914(18) 0.9405(8) 0.060(5) Uani 0.61(3) 1 d . . P A 1
H7IA H 1.0698 0.6248 0.9867 0.072 Uiso 0.61(3) 1 calc R U P A 1
H7IB H 1.0664 0.5365 0.9093 0.072 Uiso 0.61(3) 1 calc R U P A 1
C8I C 1.0477(5) 0.7106(17) 0.9024(19) 0.188(13) Uani 0.61(3) 1 d . . P A 1
H8IA H 1.0597 0.7763 0.8924 0.281 Uiso 0.61(3) 1 calc R U P A 1
H8IB H 1.0389 0.7641 0.9322 0.281 Uiso 0.61(3) 1 calc R U P A 1
H8IC H 1.0369 0.6790 0.8545 0.281 Uiso 0.61(3) 1 calc R U P A 1
C6I' C 1.0402(2) 0.4824(12) 0.9633(6) 0.088(3) Uani 0.39(3) 1 d . . P A 2
H6IC H 1.0480 0.3985 0.9941 0.105 Uiso 0.3879 1 d . U P A 2
H6ID H 1.0302 0.4390 0.9143 0.105 Uiso 0.3879 1 d . U P A 2
C7I' C 1.0382(4) 0.597(3) 0.8730(13) 0.050(6) Uiso 0.39(3) 1 d . . P A 2
H7IC H 1.0470 0.5503 0.8404 0.060 Uiso 0.39(3) 1 calc R U P A 2
H7ID H 1.0217 0.6149 0.8437 0.060 Uiso 0.39(3) 1 calc R U P A 2
C8I' C 1.0477(5) 0.7106(17) 0.9024(19) 0.188(13) Uani 0.39(3) 1 d . . P A 2
H8ID H 1.0604 0.7373 0.8803 0.281 Uiso 0.39(3) 1 calc R U P A 2
H8IE H 1.0541 0.6944 0.9566 0.281 Uiso 0.39(3) 1 calc R U P A 2
H8IF H 1.0361 0.7914 0.8939 0.281 Uiso 0.39(3) 1 calc R U P A 2
C9I C 1.01983(19) 0.3414(8) 1.0803(5) 0.071(3) Uani 1 1 d . . . . .
H9IA H 1.0078 0.2839 1.0966 0.085 Uiso 1 1 calc R U . A 1
H9IB H 1.0273 0.2726 1.0520 0.085 Uiso 1 1 calc R U . A 1
C10I C 1.0383(2) 0.3897(13) 1.1497(7) 0.073(4) Uani 1 1 d . . . . .
H10N H 1.0529 0.4134 1.1358 0.088 Uiso 1 1 calc R U . . .
H10O H 1.0329 0.4818 1.1693 0.088 Uiso 1 1 calc R U . . .
C11I C 1.04348(15) 0.2778(10) 1.2094(5) 0.067(2) Uani 1 1 d . . . . .
H11K H 1.0592 0.2966 1.2442 0.081 Uiso 1 1 calc R U . . .
H11L H 1.0435 0.1776 1.1873 0.081 Uiso 1 1 calc R U . . .
C12I C 1.02521(18) 0.2855(16) 1.2514(7) 0.089(3) Uani 1 1 d . . . . .
H12S H 1.0284 0.2091 1.2906 0.133 Uiso 1 1 calc R U . . .
H12T H 1.0097 0.2687 1.2165 0.133 Uiso 1 1 calc R U . . .
H12U H 1.0256 0.3838 1.2746 0.133 Uiso 1 1 calc R U . . .
C13I C 0.99116(19) 0.3853(12) 0.9577(5) 0.076(3) Uani 1 1 d . . . . .
H13K H 1.0012 0.3290 0.9322 0.092 Uiso 1 1 calc R U . A 1
H13L H 0.9814 0.3123 0.9759 0.092 Uiso 1 1 calc R U . A 1
C14I C 0.97519(17) 0.4837(11) 0.9012(5) 0.077(3) Uani 1 1 d . . . . .
H14N H 0.9648 0.5388 0.9257 0.093 Uiso 1 1 calc R U . . .
H14O H 0.9847 0.5571 0.8825 0.093 Uiso 1 1 calc R U . . .
C15I C 0.9605(2) 0.3975(15) 0.8363(7) 0.074(3) Uani 1 1 d . . . . .
H15Q H 0.9474 0.4599 0.8066 0.089 Uiso 1 1 calc R U . . .
H15R H 0.9537 0.3092 0.8545 0.089 Uiso 1 1 calc R U . . .
C16I C 0.9774(4) 0.346(2) 0.7846(11) 0.204(15) Uani 1 1 d . . . . .
H16V H 0.9684 0.2861 0.7424 0.306 Uiso 1 1 calc R U . . .
H16W H 0.9906 0.2879 0.8151 0.306 Uiso 1 1 calc R U . . .
H16X H 0.9835 0.4348 0.7652 0.306 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
S1 O21 1.462(6) . ?
S1 O31 1.471(6) . ?
S1 O11 1.474(6) . ?
S1 O41 1.476(5) . ?
S2 O42 1.440(7) . ?
S2 O12 1.455(7) . ?
S2 O22 1.460(6) . ?
S2 O32 1.496(6) . ?
S3 O13 1.460(6) . ?
S3 O33 1.469(5) . ?
S3 O43 1.484(6) . ?
S3 O23 1.487(5) . ?
O1A C4A 1.268(11) . ?
O2A C13A 1.202(10) . ?
O3A C21A 1.205(10) . ?
O4A C30A 1.222(10) . ?
C1A C2A 1.455(15) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A N3A 1.497(10) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
N3A C4A 1.319(13) . ?
N3A H3AA 0.8800 . ?
C4A N5A 1.345(10) . ?
N5A C6A 1.441(9) . ?
N5A H5AA 0.8800 . ?
C6A C7A 1.369(11) . ?
C6A C11A 1.408(10) . ?
C7A C8A 1.423(13) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.396(13) . ?
C8A H8AA 0.9500 . ?
C9A C10A 1.343(13) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.378(11) . ?
C10A H10A 0.9500 . ?
C11A N12A 1.474(10) . ?
N12A C13A 1.392(10) . ?
N12A H12A 0.8800 . ?
C13A N14A 1.365(11) . ?
N14A C15A 1.446(10) . ?
N14A H14A 0.8800 . ?
C15A C16A 1.499(12) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A N17A 1.475(12) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
N17A C18A 1.430(14) . ?
N17A C34A 1.500(9) . ?
C18A C19A 1.553(14) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A N20A 1.424(12) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
N20A C21A 1.386(12) . ?
N20A H20A 0.8800 . ?
C21A N22A 1.414(12) . ?
N22A C23A 1.393(12) . ?
N22A H22A 0.8800 . ?
C23A C28A 1.421(11) . ?
C23A C24A 1.451(12) . ?
C24A C25A 1.294(17) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.453(17) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.383(15) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.368(14) . ?
C27A H27A 0.9500 . ?
C28A N29A 1.385(11) . ?
N29A C30A 1.338(11) . ?
N29A H29A 0.8800 . ?
C30A N31A 1.394(11) . ?
N31A C32A 1.404(11) . ?
N31A H31A 0.8800 . ?
C32A C33A 1.48(2) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
O1B C4B 1.176(11) . ?
O2B C13B 1.242(11) . ?
O3B C21B 1.326(12) . ?
O4B C30B 1.215(13) . ?
C1B C2B 1.40(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2B N3B 1.433(12) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
N3B C4B 1.426(11) . ?
N3B H3BA 0.8800 . ?
C4B N5B 1.382(12) . ?
N5B C6B 1.401(11) . ?
N5B H5BA 0.8800 . ?
C6B C7B 1.373(14) . ?
C6B C11B 1.378(14) . ?
C7B C8B 1.363(13) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.426(16) . ?
C8B H8BA 0.9500 . ?
C9B C10B 1.371(17) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.412(14) . ?
C10B H10B 0.9500 . ?
C11B N12B 1.443(12) . ?
N12B C13B 1.292(13) . ?
N12B H12B 0.8800 . ?
C13B N14B 1.408(13) . ?
N14B C15B 1.408(15) . ?
N14B H14B 0.8800 . ?
C15B C16B 1.430(15) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B N17B 1.527(18) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
N17B C18B 1.49(2) . ?
N17B C34B 1.585(19) . ?
C18B C19B 1.63(2) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B N20B 1.473(15) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
N20B C21B 1.263(14) . ?
N20B H20B 0.8800 . ?
C21B N22B 1.358(13) . ?
N22B C23B 1.408(12) . ?
N22B H22B 0.8800 . ?
C23B C24B 1.388(13) . ?
C23B C28B 1.455(12) . ?
C24B C25B 1.430(16) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.299(18) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.389(16) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.390(14) . ?
C27B H27B 0.9500 . ?
C28B N29B 1.381(12) . ?
N29B C30B 1.411(11) . ?
N29B H29B 0.8800 . ?
C30B N31B 1.329(15) . ?
N31B C32B 1.420(14) . ?
N31B H31B 0.8800 . ?
C32B C33B 1.24(2) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
O1C C4C 1.197(9) . ?
O2C C13C 1.265(10) . ?
O3C C21C 1.235(11) . ?
O4C C30C 1.249(11) . ?
C1C C2C 1.542(13) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C2C N3C 1.430(11) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
N3C C4C 1.372(10) . ?
N3C H3CA 0.8800 . ?
C4C N5C 1.395(10) . ?
N5C C6C 1.369(12) . ?
N5C H5CA 0.8800 . ?
C6C C11C 1.420(11) . ?
C6C C7C 1.420(10) . ?
C7C C8C 1.357(13) . ?
C7C H7CA 0.9500 . ?
C8C C9C 1.378(13) . ?
C8C H8CA 0.9500 . ?
C9C C10C 1.429(12) . ?
C9C H9CA 0.9500 . ?
C10C C11C 1.412(12) . ?
C10C H10C 0.9500 . ?
C11C N12C 1.374(9) . ?
N12C C13C 1.362(11) . ?
N12C H12C 0.8800 . ?
C13C N14C 1.365(10) . ?
N14C C15C 1.424(11) . ?
N14C H14C 0.8800 . ?
C15C C16C 1.491(13) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C16C N17C 1.455(13) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
N17C C34C 1.358(18) . ?
N17C C18C 1.451(11) . ?
C18C C19C 1.481(15) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C N20C 1.473(10) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
N20C C21C 1.339(12) . ?
N20C H20C 0.8800 . ?
C21C N22C 1.373(11) . ?
N22C C23C 1.404(11) . ?
N22C H22C 0.8800 . ?
C23C C24C 1.352(13) . ?
C23C C28C 1.404(12) . ?
C24C C25C 1.462(14) . ?
C24C H24C 0.9500 . ?
C25C C26C 1.330(15) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.387(16) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.427(12) . ?
C27C H27C 0.9500 . ?
C28C N29C 1.440(11) . ?
N29C C30C 1.384(11) . ?
N29C H29C 0.8800 . ?
C30C N31C 1.330(12) . ?
N31C C32C 1.510(11) . ?
N31C H31C 0.8800 . ?
C32C C33C 1.517(14) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C33C H33G 0.9800 . ?
C33C H33H 0.9800 . ?
C33C H33I 0.9800 . ?
C34C H34G 0.9800 . ?
C34C H34H 0.9800 . ?
C34C H34I 0.9800 . ?
N1D C13D 1.510(10) . ?
N1D C9D 1.514(11) . ?
N1D C5D 1.537(8) . ?
N1D C1D 1.537(9) . ?
C1D C2D 1.545(13) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C2D C3D 1.512(12) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C3D C4D 1.572(17) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C4D H4DA 0.9800 . ?
C4D H4DB 0.9800 . ?
C4D H4DC 0.9800 . ?
C5D C6D 1.524(12) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C6D C7D 1.517(11) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C7D C8D 1.529(11) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D H8DA 0.9800 . ?
C8D H8DB 0.9800 . ?
C8D H8DC 0.9800 . ?
C9D C10D 1.522(11) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D C11D 1.547(13) . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
C11D C12D 1.537(16) . ?
C11D H11A 0.9900 . ?
C11D H11B 0.9900 . ?
C12D H12D 0.9800 . ?
C12D H12E 0.9800 . ?
C12D H12F 0.9800 . ?
C13D C14D 1.545(10) . ?
C13D H13A 0.9900 . ?
C13D H13B 0.9900 . ?
C14D C15D 1.506(12) . ?
C14D H14D 0.9900 . ?
C14D H14E 0.9900 . ?
C15D C16D 1.486(12) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C16D H16G 0.9800 . ?
C16D H16H 0.9800 . ?
C16D H16I 0.9800 . ?
N1E C1E 1.462(15) . ?
N1E C5E 1.497(13) . ?
N1E C9E 1.510(12) . ?
N1E C13E 1.524(14) . ?
C1E C2E 1.517(14) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C2E C3E 1.58(2) . ?
C2E H2EA 0.9900 . ?
C2E H2EB 0.9900 . ?
C3E C4E 1.554(19) . ?
C3E H3EA 0.9900 . ?
C3E H3EB 0.9900 . ?
C4E H4EA 0.9800 . ?
C4E H4EB 0.9800 . ?
C4E H4EC 0.9800 . ?
C5E C6E 1.580(15) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C6E C7E 1.58(2) . ?
C6E H6EA 0.9900 . ?
C6E H6EB 0.9900 . ?
C7E C8E 1.42(3) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C9E C10E 1.549(14) . ?
C9E H9EA 0.9900 . ?
C9E H9EB 0.9900 . ?
C10E C11E 1.509(14) . ?
C10E H10F 0.9900 . ?
C10E H10G 0.9900 . ?
C11E C12E 1.537(9) . ?
C11E H11C 0.9900 . ?
C11E H11D 0.9900 . ?
C12E H12G 0.9800 . ?
C12E H12H 0.9800 . ?
C12E H12I 0.9800 . ?
C13E C14E 1.507(16) . ?
C13E H13C 0.9900 . ?
C13E H13D 0.9900 . ?
C14E C15E 1.62(3) . ?
C14E H14F 0.9900 . ?
C14E H14G 0.9900 . ?
C15E C16E 1.36(2) . ?
C15E H15I 0.9900 . ?
C15E H15J 0.9900 . ?
C16E H16J 0.9800 . ?
C16E H16K 0.9800 . ?
C16E H16L 0.9800 . ?
N1F C1F 1.488(13) . ?
N1F C5F 1.517(12) . ?
N1F C13F 1.521(13) . ?
N1F C9F 1.527(11) . ?
C1F C2F 1.493(15) . ?
C1F H1FA 0.9900 . ?
C1F H1FB 0.9900 . ?
C2F C3F 1.74(3) . ?
C2F H2FA 0.9900 . ?
C2F H2FB 0.9900 . ?
C3F C4F 1.452(15) . ?
C3F H3FA 0.9900 . ?
C3F H3FB 0.9900 . ?
C4F H4FA 0.9800 . ?
C4F H4FB 0.9800 . ?
C4F H4FC 0.9800 . ?
C5F C6F 1.526(16) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C6F C7F 1.541(14) . ?
C6F H6FA 0.9900 . ?
C6F H6FB 0.9900 . ?
C7F C8F 1.487(19) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
C9F C10F 1.502(16) . ?
C9F H9FA 0.9900 . ?
C9F H9FB 0.9900 . ?
C10F C11F 1.515(17) . ?
C10F H10H 0.9900 . ?
C10F H10I 0.9900 . ?
C11F C12F 1.419(18) . ?
C11F H11E 0.9900 . ?
C11F H11F 0.9900 . ?
C12F H12J 0.9800 . ?
C12F H12K 0.9800 . ?
C12F H12L 0.9800 . ?
C13F C14F 1.458(15) . ?
C13F H13E 0.9900 . ?
C13F H13F 0.9900 . ?
C14F C15F 1.550(14) . ?
C14F H14H 0.9900 . ?
C14F H14I 0.9900 . ?
C15F C16F 1.41(2) . ?
C15F H15K 0.9900 . ?
C15F H15L 0.9900 . ?
C16F H16M 0.9800 . ?
C16F H16N 0.9800 . ?
C16F H16O 0.9800 . ?
N1G C13G 1.514(17) . ?
N1G C9G 1.528(14) . ?
N1G C1G 1.543(13) . ?
N1G C5G 1.541(14) . ?
C1G C2G 1.564(17) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C2G C3G 1.47(2) . ?
C2G H2GA 0.9900 . ?
C2G H2GB 0.9900 . ?
C3G C4G 1.41(2) . ?
C3G H3GA 0.9900 . ?
C3G H3GB 0.9900 . ?
C4G H4GA 0.9800 . ?
C4G H4GB 0.9800 . ?
C4G H4GC 0.9800 . ?
C5G C6G 1.454(15) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C6G C7G 1.515(14) . ?
C6G H6GA 0.9900 . ?
C6G H6GB 0.9900 . ?
C7G C8G 1.356(19) . ?
C7G H7GA 0.9900 . ?
C7G H7GB 0.9900 . ?
C8G H8GA 0.9800 . ?
C8G H8GB 0.9800 . ?
C8G H8GC 0.9800 . ?
C9G C10G 1.518(17) . ?
C9G H9GA 0.9900 . ?
C9G H9GB 0.9900 . ?
C10G C11G 1.53(2) . ?
C10G H10J 0.9900 . ?
C10G H10K 0.9900 . ?
C11G C12G 1.46(2) . ?
C11G H11G 0.9900 . ?
C11G H11H 0.9900 . ?
C12G H12M 0.9800 . ?
C12G H12N 0.9800 . ?
C12G H12O 0.9800 . ?
C13G C14G 1.533(16) . ?
C13G H13G 0.9900 . ?
C13G H13H 0.9900 . ?
C14G C15G 1.42(2) . ?
C14G H14J 0.9900 . ?
C14G H14K 0.9900 . ?
C15G C16G 1.54(2) . ?
C15G H15M 0.9900 . ?
C15G H15N 0.9900 . ?
C16G H16P 0.9800 . ?
C16G H16Q 0.9800 . ?
C16G H16R 0.9800 . ?
N1H C9H 1.507(10) . ?
N1H C5H 1.513(11) . ?
N1H C1H 1.529(11) . ?
N1H C13H 1.533(10) . ?
C1H C2H 1.490(13) . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C2H C3H 1.541(12) . ?
C2H H2HA 0.9900 . ?
C2H H2HB 0.9900 . ?
C3H C4H 1.486(14) . ?
C3H H3HA 0.9900 . ?
C3H H3HB 0.9900 . ?
C4H H4HA 0.9800 . ?
C4H H4HB 0.9800 . ?
C4H H4HC 0.9800 . ?
C5H C6H 1.530(12) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C6H C7H 1.534(11) . ?
C6H H6HA 0.9900 . ?
C6H H6HB 0.9900 . ?
C7H C8H 1.500(15) . ?
C7H H7HA 0.9900 . ?
C7H H7HB 0.9900 . ?
C8H H8HA 0.9800 . ?
C8H H8HB 0.9800 . ?
C8H H8HC 0.9800 . ?
C9H C10H 1.536(12) . ?
C9H H9HA 0.9900 . ?
C9H H9HB 0.9900 . ?
C10H C11H 1.507(13) . ?
C10H H10L 0.9900 . ?
C10H H10M 0.9900 . ?
C11H C12H 1.515(14) . ?
C11H H11I 0.9900 . ?
C11H H11J 0.9900 . ?
C12H H12P 0.9800 . ?
C12H H12Q 0.9800 . ?
C12H H12R 0.9800 . ?
C13H C14H 1.485(12) . ?
C13H H13I 0.9900 . ?
C13H H13J 0.9900 . ?
C14H C15H 1.542(11) . ?
C14H H14L 0.9900 . ?
C14H H14M 0.9900 . ?
C15H C16H 1.561(13) . ?
C15H H15O 0.9900 . ?
C15H H15P 0.9900 . ?
C16H H16S 0.9800 . ?
C16H H16T 0.9800 . ?
C16H H16U 0.9800 . ?
N1I C5I 1.510(11) . ?
N1I C13I 1.513(11) . ?
N1I C1I 1.520(11) . ?
N1I C9I 1.548(10) . ?
C1I C2I 1.498(10) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C2I C3I 1.73(3) . ?
C2I H2IA 0.9900 . ?
C2I H2IB 0.9900 . ?
C3I C4I 1.24(2) . ?
C3I H3IA 0.9900 . ?
C3I H3IB 0.9900 . ?
C4I H4IA 0.9800 . ?
C4I H4IB 0.9800 . ?
C4I H4IC 0.9800 . ?
C5I C6I 1.496(11) . ?
C5I H5IA 0.9900 . ?
C5I H5IB 0.9900 . ?
C6I C7I 1.58(2) . ?
C6I H6IA 0.9900 . ?
C6I H6IB 0.9900 . ?
C7I C8I 1.34(3) . ?
C7I H7IA 0.9900 . ?
C7I H7IB 0.9900 . ?
C8I H8IA 0.9800 . ?
C8I H8IB 0.9800 . ?
C8I H8IC 0.9800 . ?
C7I' H7IC 0.9900 . ?
C7I' H7ID 0.9900 . ?
C9I C10I 1.502(12) . ?
C9I H9IA 0.9900 . ?
C9I H9IB 0.9900 . ?
C10I C11I 1.464(16) . ?
C10I H10N 0.9900 . ?
C10I H10O 0.9900 . ?
C11I C12I 1.492(15) . ?
C11I H11K 0.9900 . ?
C11I H11L 0.9900 . ?
C12I H12S 0.9800 . ?
C12I H12T 0.9800 . ?
C12I H12U 0.9800 . ?
C13I C14I 1.493(11) . ?
C13I H13K 0.9900 . ?
C13I H13L 0.9900 . ?
C14I C15I 1.492(14) . ?
C14I H14N 0.9900 . ?
C14I H14O 0.9900 . ?
C15I C16I 1.63(3) . ?
C15I H15Q 0.9900 . ?
C15I H15R 0.9900 . ?
C16I H16V 0.9800 . ?
C16I H16W 0.9800 . ?
C16I H16X 0.9800 . ?

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
O21 S1 O31 108.9(3) . . ?
O21 S1 O11 107.2(3) . . ?
O31 S1 O11 112.5(4) . . ?
O21 S1 O41 108.6(3) . . ?
O31 S1 O41 109.7(3) . . ?
O11 S1 O41 109.8(4) . . ?
O42 S2 O12 113.4(3) . . ?
O42 S2 O22 107.4(5) . . ?
O12 S2 O22 110.3(4) . . ?
O42 S2 O32 107.6(4) . . ?
O12 S2 O32 110.6(4) . . ?
O22 S2 O32 107.4(2) . . ?
O13 S3 O33 112.1(3) . . ?
O13 S3 O43 108.1(4) . . ?
O33 S3 O43 109.8(4) . . ?
O13 S3 O23 110.2(3) . . ?
O33 S3 O23 109.0(3) . . ?
O43 S3 O23 107.6(3) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1A C2A N3A 110.2(8) . . ?
C1A C2A H2AA 109.6 . . ?
N3A C2A H2AA 109.6 . . ?
C1A C2A H2AB 109.6 . . ?
N3A C2A H2AB 109.6 . . ?
H2AA C2A H2AB 108.1 . . ?
C4A N3A C2A 122.3(8) . . ?
C4A N3A H3AA 118.9 . . ?
C2A N3A H3AA 118.9 . . ?
O1A C4A N3A 122.0(7) . . ?
O1A C4A N5A 124.8(8) . . ?
N3A C4A N5A 113.2(8) . . ?
C4A N5A C6A 128.8(7) . . ?
C4A N5A H5AA 115.6 . . ?
C6A N5A H5AA 115.6 . . ?
C7A C6A C11A 120.5(7) . . ?
C7A C6A N5A 122.7(7) . . ?
C11A C6A N5A 116.7(7) . . ?
C6A C7A C8A 119.9(8) . . ?
C6A C7A H7AA 120.0 . . ?
C8A C7A H7AA 120.1 . . ?
C9A C8A C7A 118.8(8) . . ?
C9A C8A H8AA 120.6 . . ?
C7A C8A H8AA 120.6 . . ?
C10A C9A C8A 119.0(8) . . ?
C10A C9A H9AA 120.5 . . ?
C8A C9A H9AA 120.5 . . ?
C9A C10A C11A 123.9(8) . . ?
C9A C10A H10A 118.0 . . ?
C11A C10A H10A 118.1 . . ?
C10A C11A C6A 117.3(7) . . ?
C10A C11A N12A 123.0(7) . . ?
C6A C11A N12A 119.0(6) . . ?
C13A N12A C11A 122.0(6) . . ?
C13A N12A H12A 119.0 . . ?
C11A N12A H12A 119.0 . . ?
O2A C13A N14A 123.0(7) . . ?
O2A C13A N12A 125.7(7) . . ?
N14A C13A N12A 110.8(6) . . ?
C13A N14A C15A 119.3(6) . . ?
C13A N14A H14A 120.3 . . ?
C15A N14A H14A 120.3 . . ?
N14A C15A C16A 112.8(7) . . ?
N14A C15A H15A 109.0 . . ?
C16A C15A H15A 109.0 . . ?
N14A C15A H15B 109.0 . . ?
C16A C15A H15B 109.0 . . ?
H15A C15A H15B 107.8 . . ?
N17A C16A C15A 114.2(9) . . ?
N17A C16A H16A 108.7 . . ?
C15A C16A H16A 108.7 . . ?
N17A C16A H16B 108.7 . . ?
C15A C16A H16B 108.7 . . ?
H16A C16A H16B 107.6 . . ?
C18A N17A C16A 114.9(8) . . ?
C18A N17A C34A 109.3(6) . . ?
C16A N17A C34A 111.5(6) . . ?
N17A C18A C19A 112.5(8) . . ?
N17A C18A H18A 109.1 . . ?
C19A C18A H18A 109.1 . . ?
N17A C18A H18B 109.1 . . ?
C19A C18A H18B 109.1 . . ?
H18A C18A H18B 107.8 . . ?
N20A C19A C18A 112.8(9) . . ?
N20A C19A H19A 109.0 . . ?
C18A C19A H19A 109.0 . . ?
N20A C19A H19B 109.0 . . ?
C18A C19A H19B 109.0 . . ?
H19A C19A H19B 107.8 . . ?
C21A N20A C19A 121.1(7) . . ?
C21A N20A H20A 119.5 . . ?
C19A N20A H20A 119.5 . . ?
O3A C21A N20A 124.1(9) . . ?
O3A C21A N22A 122.5(8) . . ?
N20A C21A N22A 113.4(7) . . ?
C23A N22A C21A 126.0(7) . . ?
C23A N22A H22A 117.0 . . ?
C21A N22A H22A 117.0 . . ?
N22A C23A C28A 120.2(7) . . ?
N22A C23A C24A 123.0(7) . . ?
C28A C23A C24A 116.2(8) . . ?
C25A C24A C23A 122.6(9) . . ?
C25A C24A H24A 118.7 . . ?
C23A C24A H24A 118.7 . . ?
C24A C25A C26A 121.8(10) . . ?
C24A C25A H25A 119.1 . . ?
C26A C25A H25A 119.1 . . ?
C27A C26A C25A 115.9(10) . . ?
C27A C26A H26A 122.0 . . ?
C25A C26A H26A 122.0 . . ?
C28A C27A C26A 123.6(10) . . ?
C28A C27A H27A 118.2 . . ?
C26A C27A H27A 118.2 . . ?
C27A C28A N29A 123.3(7) . . ?
C27A C28A C23A 119.7(8) . . ?
N29A C28A C23A 116.9(8) . . ?
C30A N29A C28A 129.8(7) . . ?
C30A N29A H29A 115.1 . . ?
C28A N29A H29A 115.1 . . ?
O4A C30A N29A 125.1(8) . . ?
O4A C30A N31A 119.7(8) . . ?
N29A C30A N31A 114.8(7) . . ?
C30A N31A C32A 121.3(7) . . ?
C30A N31A H31A 119.4 . . ?
C32A N31A H31A 119.4 . . ?
N31A C32A C33A 113.9(11) . . ?
N31A C32A H32A 108.8 . . ?
C33A C32A H32A 108.8 . . ?
N31A C32A H32B 108.8 . . ?
C33A C32A H32B 108.8 . . ?
H32A C32A H32B 107.7 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N17A C34A H34A 109.5 . . ?
N17A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
N17A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1B C2B N3B 117.4(13) . . ?
C1B C2B H2BA 107.9 . . ?
N3B C2B H2BA 107.9 . . ?
C1B C2B H2BB 108.0 . . ?
N3B C2B H2BB 108.0 . . ?
H2BA C2B H2BB 107.2 . . ?
C4B N3B C2B 122.0(8) . . ?
C4B N3B H3BA 119.0 . . ?
C2B N3B H3BA 119.0 . . ?
O1B C4B N5B 127.7(8) . . ?
O1B C4B N3B 120.4(9) . . ?
N5B C4B N3B 111.2(7) . . ?
C4B N5B C6B 126.3(7) . . ?
C4B N5B H5BA 116.9 . . ?
C6B N5B H5BA 116.9 . . ?
C7B C6B C11B 119.2(8) . . ?
C7B C6B N5B 120.6(8) . . ?
C11B C6B N5B 120.2(8) . . ?
C8B C7B C6B 122.3(10) . . ?
C8B C7B H7BA 118.8 . . ?
C6B C7B H7BA 118.8 . . ?
C7B C8B C9B 117.8(9) . . ?
C7B C8B H8BA 121.1 . . ?
C9B C8B H8BA 121.1 . . ?
C10B C9B C8B 121.8(9) . . ?
C10B C9B H9BA 119.1 . . ?
C8B C9B H9BA 119.1 . . ?
C9B C10B C11B 117.5(10) . . ?
C9B C10B H10B 121.3 . . ?
C11B C10B H10B 121.3 . . ?
C6B C11B C10B 121.4(9) . . ?
C6B C11B N12B 119.1(8) . . ?
C10B C11B N12B 119.5(9) . . ?
C13B N12B C11B 127.8(7) . . ?
C13B N12B H12B 116.1 . . ?
C11B N12B H12B 116.1 . . ?
O2B C13B N12B 127.0(9) . . ?
O2B C13B N14B 119.2(9) . . ?
N12B C13B N14B 113.8(7) . . ?
C13B N14B C15B 121.2(8) . . ?
C13B N14B H14B 119.4 . . ?
C15B N14B H14B 119.4 . . ?
N14B C15B C16B 115.3(9) . . ?
N14B C15B H15C 108.4 . . ?
C16B C15B H15C 108.4 . . ?
N14B C15B H15D 108.4 . . ?
C16B C15B H15D 108.4 . . ?
H15C C15B H15D 107.5 . . ?
C15B C16B N17B 114.6(11) . . ?
C15B C16B H16C 108.6 . . ?
N17B C16B H16C 108.6 . . ?
C15B C16B H16D 108.6 . . ?
N17B C16B H16D 108.6 . . ?
H16C C16B H16D 107.6 . . ?
C18B N17B C16B 123.1(12) . . ?
C18B N17B C34B 105.6(11) . . ?
C16B N17B C34B 104.9(11) . . ?
N17B C18B C19B 110.3(12) . . ?
N17B C18B H18C 109.6 . . ?
C19B C18B H18C 109.6 . . ?
N17B C18B H18D 109.6 . . ?
C19B C18B H18D 109.6 . . ?
H18C C18B H18D 108.1 . . ?
N20B C19B C18B 110.9(12) . . ?
N20B C19B H19C 109.5 . . ?
C18B C19B H19C 109.5 . . ?
N20B C19B H19D 109.5 . . ?
C18B C19B H19D 109.5 . . ?
H19C C19B H19D 108.0 . . ?
C21B N20B C19B 121.7(9) . . ?
C21B N20B H20B 119.2 . . ?
C19B N20B H20B 119.2 . . ?
N20B C21B O3B 123.3(10) . . ?
N20B C21B N22B 118.3(8) . . ?
O3B C21B N22B 118.3(9) . . ?
C21B N22B C23B 129.9(8) . . ?
C21B N22B H22B 115.0 . . ?
C23B N22B H22B 115.0 . . ?
C24B C23B N22B 123.0(9) . . ?
C24B C23B C28B 118.6(9) . . ?
N22B C23B C28B 118.3(8) . . ?
C23B C24B C25B 119.3(9) . . ?
C23B C24B H24B 120.4 . . ?
C25B C24B H24B 120.4 . . ?
C26B C25B C24B 122.9(10) . . ?
C26B C25B H25B 118.6 . . ?
C24B C25B H25B 118.6 . . ?
C25B C26B C27B 118.7(11) . . ?
C25B C26B H26B 120.6 . . ?
C27B C26B H26B 120.6 . . ?
C26B C27B C28B 123.6(10) . . ?
C26B C27B H27B 118.2 . . ?
C28B C27B H27B 118.2 . . ?
N29B C28B C27B 124.3(8) . . ?
N29B C28B C23B 118.8(8) . . ?
C27B C28B C23B 116.7(8) . . ?
C28B N29B C30B 127.1(8) . . ?
C28B N29B H29B 116.4 . . ?
C30B N29B H29B 116.4 . . ?
O4B C30B N31B 125.8(9) . . ?
O4B C30B N29B 122.0(10) . . ?
N31B C30B N29B 112.0(9) . . ?
C30B N31B C32B 122.3(9) . . ?
C30B N31B H31B 118.8 . . ?
C32B N31B H31B 118.8 . . ?
C33B C32B N31B 118.1(19) . . ?
C33B C32B H32C 107.8 . . ?
N31B C32B H32C 107.8 . . ?
C33B C32B H32D 107.8 . . ?
N31B C32B H32D 107.8 . . ?
H32C C32B H32D 107.1 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
N17B C34B H34D 109.5 . . ?
N17B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
N17B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N3C C2C C1C 110.0(7) . . ?
N3C C2C H2CA 109.7 . . ?
C1C C2C H2CA 109.7 . . ?
N3C C2C H2CB 109.7 . . ?
C1C C2C H2CB 109.7 . . ?
H2CA C2C H2CB 108.2 . . ?
C4C N3C C2C 119.7(7) . . ?
C4C N3C H3CA 120.2 . . ?
C2C N3C H3CA 120.2 . . ?
O1C C4C N3C 123.7(7) . . ?
O1C C4C N5C 124.5(7) . . ?
N3C C4C N5C 111.7(6) . . ?
C6C N5C C4C 128.7(6) . . ?
C6C N5C H5CA 115.7 . . ?
C4C N5C H5CA 115.7 . . ?
N5C C6C C11C 119.8(7) . . ?
N5C C6C C7C 124.1(7) . . ?
C11C C6C C7C 115.9(8) . . ?
C8C C7C C6C 123.3(8) . . ?
C8C C7C H7CA 118.3 . . ?
C6C C7C H7CA 118.3 . . ?
C7C C8C C9C 120.7(8) . . ?
C7C C8C H8CA 119.7 . . ?
C9C C8C H8CA 119.7 . . ?
C8C C9C C10C 119.4(8) . . ?
C8C C9C H9CA 120.3 . . ?
C10C C9C H9CA 120.3 . . ?
C11C C10C C9C 118.9(8) . . ?
C11C C10C H10C 120.5 . . ?
C9C C10C H10C 120.5 . . ?
N12C C11C C10C 119.9(7) . . ?
N12C C11C C6C 118.8(7) . . ?
C10C C11C C6C 121.2(7) . . ?
C13C N12C C11C 128.3(6) . . ?
C13C N12C H12C 115.9 . . ?
C11C N12C H12C 115.9 . . ?
O2C C13C N12C 123.1(7) . . ?
O2C C13C N14C 120.7(8) . . ?
N12C C13C N14C 115.7(7) . . ?
C13C N14C C15C 119.3(7) . . ?
C13C N14C H14C 120.3 . . ?
C15C N14C H14C 120.3 . . ?
N14C C15C C16C 113.4(7) . . ?
N14C C15C H15E 108.9 . . ?
C16C C15C H15E 108.9 . . ?
N14C C15C H15F 108.9 . . ?
C16C C15C H15F 108.9 . . ?
H15E C15C H15F 107.7 . . ?
N17C C16C C15C 115.2(9) . . ?
N17C C16C H16E 108.5 . . ?
C15C C16C H16E 108.5 . . ?
N17C C16C H16F 108.5 . . ?
C15C C16C H16F 108.5 . . ?
H16E C16C H16F 107.5 . . ?
C34C N17C C18C 110.0(16) . . ?
C34C N17C C16C 114.1(14) . . ?
C18C N17C C16C 109.6(8) . . ?
N17C C18C C19C 118.5(8) . . ?
N17C C18C H18E 107.7 . . ?
C19C C18C H18E 107.7 . . ?
N17C C18C H18F 107.7 . . ?
C19C C18C H18F 107.7 . . ?
H18E C18C H18F 107.1 . . ?
N20C C19C C18C 115.0(8) . . ?
N20C C19C H19E 108.5 . . ?
C18C C19C H19E 108.5 . . ?
N20C C19C H19F 108.5 . . ?
C18C C19C H19F 108.5 . . ?
H19E C19C H19F 107.5 . . ?
C21C N20C C19C 119.5(7) . . ?
C21C N20C H20C 120.2 . . ?
C19C N20C H20C 120.2 . . ?
O3C C21C N20C 124.0(8) . . ?
O3C C21C N22C 123.9(8) . . ?
N20C C21C N22C 112.0(7) . . ?
C21C N22C C23C 126.7(7) . . ?
C21C N22C H22C 116.7 . . ?
C23C N22C H22C 116.7 . . ?
C24C C23C N22C 120.4(8) . . ?
C24C C23C C28C 121.0(8) . . ?
N22C C23C C28C 118.5(8) . . ?
C23C C24C C25C 118.8(9) . . ?
C23C C24C H24C 120.6 . . ?
C25C C24C H24C 120.6 . . ?
C26C C25C C24C 119.0(9) . . ?
C26C C25C H25C 120.5 . . ?
C24C C25C H25C 120.5 . . ?
C25C C26C C27C 123.7(10) . . ?
C25C C26C H26C 118.2 . . ?
C27C C26C H26C 118.2 . . ?
C26C C27C C28C 117.1(9) . . ?
C26C C27C H27C 121.4 . . ?
C28C C27C H27C 121.4 . . ?
C23C C28C C27C 120.0(8) . . ?
C23C C28C N29C 118.8(7) . . ?
C27C C28C N29C 120.6(8) . . ?
C30C N29C C28C 126.1(7) . . ?
C30C N29C H29C 117.0 . . ?
C28C N29C H29C 117.0 . . ?
O4C C30C N31C 126.1(8) . . ?
O4C C30C N29C 123.0(8) . . ?
N31C C30C N29C 110.8(7) . . ?
C30C N31C C32C 119.6(7) . . ?
C30C N31C H31C 120.2 . . ?
C32C N31C H31C 120.2 . . ?
N31C C32C C33C 108.2(9) . . ?
N31C C32C H32E 110.1 . . ?
C33C C32C H32E 110.1 . . ?
N31C C32C H32F 110.1 . . ?
C33C C32C H32F 110.1 . . ?
H32E C32C H32F 108.4 . . ?
C32C C33C H33G 109.5 . . ?
C32C C33C H33H 109.5 . . ?
H33G C33C H33H 109.5 . . ?
C32C C33C H33I 109.5 . . ?
H33G C33C H33I 109.5 . . ?
H33H C33C H33I 109.5 . . ?
N17C C34C H34G 109.5 . . ?
N17C C34C H34H 109.5 . . ?
H34G C34C H34H 109.5 . . ?
N17C C34C H34I 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?
C13D N1D C9D 109.0(6) . . ?
C13D N1D C5D 106.8(6) . . ?
C9D N1D C5D 110.9(6) . . ?
C13D N1D C1D 113.3(6) . . ?
C9D N1D C1D 110.0(6) . . ?
C5D N1D C1D 106.8(6) . . ?
N1D C1D C2D 114.5(6) . . ?
N1D C1D H1DA 108.6 . . ?
C2D C1D H1DA 108.6 . . ?
N1D C1D H1DB 108.6 . . ?
C2D C1D H1DB 108.6 . . ?
H1DA C1D H1DB 107.6 . . ?
C3D C2D C1D 109.5(8) . . ?
C3D C2D H2DA 109.8 . . ?
C1D C2D H2DA 109.8 . . ?
C3D C2D H2DB 109.8 . . ?
C1D C2D H2DB 109.8 . . ?
H2DA C2D H2DB 108.2 . . ?
C2D C3D C4D 111.8(8) . . ?
C2D C3D H3DA 109.3 . . ?
C4D C3D H3DA 109.3 . . ?
C2D C3D H3DB 109.3 . . ?
C4D C3D H3DB 109.3 . . ?
H3DA C3D H3DB 107.9 . . ?
C3D C4D H4DA 109.5 . . ?
C3D C4D H4DB 109.5 . . ?
H4DA C4D H4DB 109.5 . . ?
C3D C4D H4DC 109.5 . . ?
H4DA C4D H4DC 109.5 . . ?
H4DB C4D H4DC 109.5 . . ?
C6D C5D N1D 112.4(6) . . ?
C6D C5D H5DA 109.1 . . ?
N1D C5D H5DA 109.1 . . ?
C6D C5D H5DB 109.1 . . ?
N1D C5D H5DB 109.1 . . ?
H5DA C5D H5DB 107.9 . . ?
C7D C6D C5D 109.7(6) . . ?
C7D C6D H6DA 109.7 . . ?
C5D C6D H6DA 109.7 . . ?
C7D C6D H6DB 109.7 . . ?
C5D C6D H6DB 109.7 . . ?
H6DA C6D H6DB 108.2 . . ?
C6D C7D C8D 110.3(7) . . ?
C6D C7D H7DA 109.6 . . ?
C8D C7D H7DA 109.6 . . ?
C6D C7D H7DB 109.6 . . ?
C8D C7D H7DB 109.6 . . ?
H7DA C7D H7DB 108.1 . . ?
C7D C8D H8DA 109.5 . . ?
C7D C8D H8DB 109.5 . . ?
H8DA C8D H8DB 109.5 . . ?
C7D C8D H8DC 109.5 . . ?
H8DA C8D H8DC 109.5 . . ?
H8DB C8D H8DC 109.5 . . ?
N1D C9D C10D 116.5(6) . . ?
N1D C9D H9DA 108.2 . . ?
C10D C9D H9DA 108.2 . . ?
N1D C9D H9DB 108.2 . . ?
C10D C9D H9DB 108.2 . . ?
H9DA C9D H9DB 107.3 . . ?
C9D C10D C11D 109.6(7) . . ?
C9D C10D H10D 109.7 . . ?
C11D C10D H10D 109.7 . . ?
C9D C10D H10E 109.7 . . ?
C11D C10D H10E 109.7 . . ?
H10D C10D H10E 108.2 . . ?
C12D C11D C10D 112.3(9) . . ?
C12D C11D H11A 109.1 . . ?
C10D C11D H11A 109.1 . . ?
C12D C11D H11B 109.1 . . ?
C10D C11D H11B 109.1 . . ?
H11A C11D H11B 107.9 . . ?
C11D C12D H12D 109.5 . . ?
C11D C12D H12E 109.5 . . ?
H12D C12D H12E 109.5 . . ?
C11D C12D H12F 109.5 . . ?
H12D C12D H12F 109.5 . . ?
H12E C12D H12F 109.5 . . ?
N1D C13D C14D 115.9(6) . . ?
N1D C13D H13A 108.3 . . ?
C14D C13D H13A 108.3 . . ?
N1D C13D H13B 108.3 . . ?
C14D C13D H13B 108.3 . . ?
H13A C13D H13B 107.4 . . ?
C15D C14D C13D 110.5(7) . . ?
C15D C14D H14D 109.6 . . ?
C13D C14D H14D 109.6 . . ?
C15D C14D H14E 109.6 . . ?
C13D C14D H14E 109.6 . . ?
H14D C14D H14E 108.1 . . ?
C16D C15D C14D 111.9(7) . . ?
C16D C15D H15G 109.2 . . ?
C14D C15D H15G 109.2 . . ?
C16D C15D H15H 109.2 . . ?
C14D C15D H15H 109.2 . . ?
H15G C15D H15H 107.9 . . ?
C15D C16D H16G 109.5 . . ?
C15D C16D H16H 109.5 . . ?
H16G C16D H16H 109.5 . . ?
C15D C16D H16I 109.5 . . ?
H16G C16D H16I 109.5 . . ?
H16H C16D H16I 109.5 . . ?
C1E N1E C5E 111.3(9) . . ?
C1E N1E C9E 114.1(9) . . ?
C5E N1E C9E 104.8(7) . . ?
C1E N1E C13E 108.2(7) . . ?
C5E N1E C13E 111.7(9) . . ?
C9E N1E C13E 106.7(8) . . ?
N1E C1E C2E 118.2(10) . . ?
N1E C1E H1EA 107.8 . . ?
C2E C1E H1EA 107.8 . . ?
N1E C1E H1EB 107.8 . . ?
C2E C1E H1EB 107.8 . . ?
H1EA C1E H1EB 107.1 . . ?
C1E C2E C3E 111.0(10) . . ?
C1E C2E H2EA 109.4 . . ?
C3E C2E H2EA 109.4 . . ?
C1E C2E H2EB 109.4 . . ?
C3E C2E H2EB 109.4 . . ?
H2EA C2E H2EB 108.0 . . ?
C4E C3E C2E 110.4(10) . . ?
C4E C3E H3EA 109.6 . . ?
C2E C3E H3EA 109.6 . . ?
C4E C3E H3EB 109.6 . . ?
C2E C3E H3EB 109.6 . . ?
H3EA C3E H3EB 108.1 . . ?
C3E C4E H4EA 109.5 . . ?
C3E C4E H4EB 109.5 . . ?
H4EA C4E H4EB 109.5 . . ?
C3E C4E H4EC 109.5 . . ?
H4EA C4E H4EC 109.5 . . ?
H4EB C4E H4EC 109.5 . . ?
N1E C5E C6E 113.4(9) . . ?
N1E C5E H5EA 108.9 . . ?
C6E C5E H5EA 108.9 . . ?
N1E C5E H5EB 108.9 . . ?
C6E C5E H5EB 108.9 . . ?
H5EA C5E H5EB 107.7 . . ?
C5E C6E C7E 108.6(11) . . ?
C5E C6E H6EA 110.0 . . ?
C7E C6E H6EA 110.0 . . ?
C5E C6E H6EB 110.0 . . ?
C7E C6E H6EB 110.0 . . ?
H6EA C6E H6EB 108.4 . . ?
C8E C7E C6E 118.4(16) . . ?
C8E C7E H7EA 107.7 . . ?
C6E C7E H7EA 107.7 . . ?
C8E C7E H7EB 107.7 . . ?
C6E C7E H7EB 107.7 . . ?
H7EA C7E H7EB 107.1 . . ?
C7E C8E H8EA 109.5 . . ?
C7E C8E H8EB 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
C7E C8E H8EC 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
N1E C9E C10E 114.1(8) . . ?
N1E C9E H9EA 108.7 . . ?
C10E C9E H9EA 108.7 . . ?
N1E C9E H9EB 108.7 . . ?
C10E C9E H9EB 108.7 . . ?
H9EA C9E H9EB 107.6 . . ?
C11E C10E C9E 110.6(8) . . ?
C11E C10E H10F 109.5 . . ?
C9E C10E H10F 109.5 . . ?
C11E C10E H10G 109.5 . . ?
C9E C10E H10G 109.5 . . ?
H10F C10E H10G 108.1 . . ?
C10E C11E C12E 113.0(7) . . ?
C10E C11E H11C 109.0 . . ?
C12E C11E H11C 109.0 . . ?
C10E C11E H11D 109.0 . . ?
C12E C11E H11D 109.0 . . ?
H11C C11E H11D 107.8 . . ?
C11E C12E H12G 109.5 . . ?
C11E C12E H12H 109.5 . . ?
H12G C12E H12H 109.5 . . ?
C11E C12E H12I 109.5 . . ?
H12G C12E H12I 109.5 . . ?
H12H C12E H12I 109.5 . . ?
C14E C13E N1E 113.4(10) . . ?
C14E C13E H13C 108.9 . . ?
N1E C13E H13C 108.9 . . ?
C14E C13E H13D 108.9 . . ?
N1E C13E H13D 108.9 . . ?
H13C C13E H13D 107.7 . . ?
C13E C14E C15E 107.2(13) . . ?
C13E C14E H14F 110.3 . . ?
C15E C14E H14F 110.3 . . ?
C13E C14E H14G 110.3 . . ?
C15E C14E H14G 110.3 . . ?
H14F C14E H14G 108.5 . . ?
C16E C15E C14E 106.8(14) . . ?
C16E C15E H15I 110.4 . . ?
C14E C15E H15I 110.4 . . ?
C16E C15E H15J 110.4 . . ?
C14E C15E H15J 110.4 . . ?
H15I C15E H15J 108.6 . . ?
C15E C16E H16J 109.5 . . ?
C15E C16E H16K 109.5 . . ?
H16J C16E H16K 109.5 . . ?
C15E C16E H16L 109.5 . . ?
H16J C16E H16L 109.5 . . ?
H16K C16E H16L 109.5 . . ?
C1F N1F C5F 106.2(8) . . ?
C1F N1F C13F 112.4(5) . . ?
C5F N1F C13F 110.3(8) . . ?
C1F N1F C9F 111.7(8) . . ?
C5F N1F C9F 110.9(4) . . ?
C13F N1F C9F 105.6(8) . . ?
N1F C1F C2F 119.0(8) . . ?
N1F C1F H1FA 107.6 . . ?
C2F C1F H1FA 107.6 . . ?
N1F C1F H1FB 107.6 . . ?
C2F C1F H1FB 107.6 . . ?
H1FA C1F H1FB 107.0 . . ?
C1F C2F C3F 104.4(9) . . ?
C1F C2F H2FA 110.9 . . ?
C3F C2F H2FA 110.9 . . ?
C1F C2F H2FB 110.9 . . ?
C3F C2F H2FB 110.9 . . ?
H2FA C2F H2FB 108.9 . . ?
C4F C3F C2F 100.3(12) . . ?
C4F C3F H3FA 111.7 . . ?
C2F C3F H3FA 111.7 . . ?
C4F C3F H3FB 111.7 . . ?
C2F C3F H3FB 111.7 . . ?
H3FA C3F H3FB 109.5 . . ?
C3F C4F H4FA 109.5 . . ?
C3F C4F H4FB 109.5 . . ?
H4FA C4F H4FB 109.5 . . ?
C3F C4F H4FC 109.5 . . ?
H4FA C4F H4FC 109.5 . . ?
H4FB C4F H4FC 109.5 . . ?
N1F C5F C6F 116.2(7) . . ?
N1F C5F H5FA 108.2 . . ?
C6F C5F H5FA 108.2 . . ?
N1F C5F H5FB 108.2 . . ?
C6F C5F H5FB 108.2 . . ?
H5FA C5F H5FB 107.4 . . ?
C5F C6F C7F 113.0(8) . . ?
C5F C6F H6FA 109.0 . . ?
C7F C6F H6FA 109.0 . . ?
C5F C6F H6FB 109.0 . . ?
C7F C6F H6FB 109.0 . . ?
H6FA C6F H6FB 107.8 . . ?
C8F C7F C6F 111.8(10) . . ?
C8F C7F H7FA 109.3 . . ?
C6F C7F H7FA 109.3 . . ?
C8F C7F H7FB 109.3 . . ?
C6F C7F H7FB 109.3 . . ?
H7FA C7F H7FB 107.9 . . ?
C7F C8F H8FA 109.5 . . ?
C7F C8F H8FB 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
C7F C8F H8FC 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
C10F C9F N1F 114.8(8) . . ?
C10F C9F H9FA 108.6 . . ?
N1F C9F H9FA 108.6 . . ?
C10F C9F H9FB 108.6 . . ?
N1F C9F H9FB 108.6 . . ?
H9FA C9F H9FB 107.5 . . ?
C9F C10F C11F 108.7(10) . . ?
C9F C10F H10H 109.9 . . ?
C11F C10F H10H 109.9 . . ?
C9F C10F H10I 109.9 . . ?
C11F C10F H10I 109.9 . . ?
H10H C10F H10I 108.3 . . ?
C12F C11F C10F 116.6(9) . . ?
C12F C11F H11E 108.1 . . ?
C10F C11F H11E 108.1 . . ?
C12F C11F H11F 108.1 . . ?
C10F C11F H11F 108.1 . . ?
H11E C11F H11F 107.3 . . ?
C11F C12F H12J 109.5 . . ?
C11F C12F H12K 109.5 . . ?
H12J C12F H12K 109.5 . . ?
C11F C12F H12L 109.5 . . ?
H12J C12F H12L 109.5 . . ?
H12K C12F H12L 109.5 . . ?
C14F C13F N1F 114.0(8) . . ?
C14F C13F H13E 108.8 . . ?
N1F C13F H13E 108.8 . . ?
C14F C13F H13F 108.8 . . ?
N1F C13F H13F 108.8 . . ?
H13E C13F H13F 107.7 . . ?
C13F C14F C15F 107.8(8) . . ?
C13F C14F H14H 110.1 . . ?
C15F C14F H14H 110.1 . . ?
C13F C14F H14I 110.1 . . ?
C15F C14F H14I 110.1 . . ?
H14H C14F H14I 108.5 . . ?
C16F C15F C14F 118.0(11) . . ?
C16F C15F H15K 107.8 . . ?
C14F C15F H15K 107.8 . . ?
C16F C15F H15L 107.8 . . ?
C14F C15F H15L 107.8 . . ?
H15K C15F H15L 107.1 . . ?
C15F C16F H16M 109.5 . . ?
C15F C16F H16N 109.5 . . ?
H16M C16F H16N 109.5 . . ?
C15F C16F H16O 109.5 . . ?
H16M C16F H16O 109.5 . . ?
H16N C16F H16O 109.5 . . ?
C13G N1G C9G 115.7(11) . . ?
C13G N1G C1G 105.0(7) . . ?
C9G N1G C1G 108.1(9) . . ?
C13G N1G C5G 109.0(10) . . ?
C9G N1G C5G 108.9(8) . . ?
C1G N1G C5G 110.0(10) . . ?
N1G C1G C2G 118.9(9) . . ?
N1G C1G H1GA 107.6 . . ?
C2G C1G H1GA 107.6 . . ?
N1G C1G H1GB 107.6 . . ?
C2G C1G H1GB 107.6 . . ?
H1GA C1G H1GB 107.0 . . ?
C3G C2G C1G 107.3(10) . . ?
C3G C2G H2GA 110.3 . . ?
C1G C2G H2GA 110.3 . . ?
C3G C2G H2GB 110.3 . . ?
C1G C2G H2GB 110.3 . . ?
H2GA C2G H2GB 108.5 . . ?
C4G C3G C2G 119.9(13) . . ?
C4G C3G H3GA 107.4 . . ?
C2G C3G H3GA 107.4 . . ?
C4G C3G H3GB 107.4 . . ?
C2G C3G H3GB 107.4 . . ?
H3GA C3G H3GB 106.9 . . ?
C3G C4G H4GA 109.5 . . ?
C3G C4G H4GB 109.5 . . ?
H4GA C4G H4GB 109.5 . . ?
C3G C4G H4GC 109.5 . . ?
H4GA C4G H4GC 109.5 . . ?
H4GB C4G H4GC 109.5 . . ?
C6G C5G N1G 116.5(9) . . ?
C6G C5G H5GA 108.2 . . ?
N1G C5G H5GA 108.2 . . ?
C6G C5G H5GB 108.2 . . ?
N1G C5G H5GB 108.2 . . ?
H5GA C5G H5GB 107.3 . . ?
C5G C6G C7G 112.1(9) . . ?
C5G C6G H6GA 109.2 . . ?
C7G C6G H6GA 109.2 . . ?
C5G C6G H6GB 109.2 . . ?
C7G C6G H6GB 109.2 . . ?
H6GA C6G H6GB 107.9 . . ?
C8G C7G C6G 101.2(13) . . ?
C8G C7G H7GA 111.5 . . ?
C6G C7G H7GA 111.5 . . ?
C8G C7G H7GB 111.5 . . ?
C6G C7G H7GB 111.5 . . ?
H7GA C7G H7GB 109.4 . . ?
C7G C8G H8GA 109.5 . . ?
C7G C8G H8GB 109.5 . . ?
H8GA C8G H8GB 109.5 . . ?
C7G C8G H8GC 109.5 . . ?
H8GA C8G H8GC 109.5 . . ?
H8GB C8G H8GC 109.5 . . ?
C10G C9G N1G 119.2(11) . . ?
C10G C9G H9GA 107.5 . . ?
N1G C9G H9GA 107.5 . . ?
C10G C9G H9GB 107.5 . . ?
N1G C9G H9GB 107.5 . . ?
H9GA C9G H9GB 107.0 . . ?
C9G C10G C11G 113.4(11) . . ?
C9G C10G H10J 108.9 . . ?
C11G C10G H10J 108.9 . . ?
C9G C10G H10K 108.9 . . ?
C11G C10G H10K 108.9 . . ?
H10J C10G H10K 107.7 . . ?
C12G C11G C10G 118.3(13) . . ?
C12G C11G H11G 107.7 . . ?
C10G C11G H11G 107.7 . . ?
C12G C11G H11H 107.7 . . ?
C10G C11G H11H 107.7 . . ?
H11G C11G H11H 107.1 . . ?
C11G C12G H12M 109.5 . . ?
C11G C12G H12N 109.5 . . ?
H12M C12G H12N 109.5 . . ?
C11G C12G H12O 109.5 . . ?
H12M C12G H12O 109.5 . . ?
H12N C12G H12O 109.5 . . ?
N1G C13G C14G 117.6(11) . . ?
N1G C13G H13G 107.9 . . ?
C14G C13G H13G 107.9 . . ?
N1G C13G H13H 107.9 . . ?
C14G C13G H13H 107.9 . . ?
H13G C13G H13H 107.2 . . ?
C15G C14G C13G 116.3(13) . . ?
C15G C14G H14J 108.2 . . ?
C13G C14G H14J 108.2 . . ?
C15G C14G H14K 108.2 . . ?
C13G C14G H14K 108.2 . . ?
H14J C14G H14K 107.4 . . ?
C14G C15G C16G 117.9(13) . . ?
C14G C15G H15M 107.8 . . ?
C16G C15G H15M 107.8 . . ?
C14G C15G H15N 107.8 . . ?
C16G C15G H15N 107.8 . . ?
H15M C15G H15N 107.2 . . ?
C15G C16G H16P 109.5 . . ?
C15G C16G H16Q 109.5 . . ?
H16P C16G H16Q 109.5 . . ?
C15G C16G H16R 109.5 . . ?
H16P C16G H16R 109.5 . . ?
H16Q C16G H16R 109.5 . . ?
C9H N1H C5H 112.5(7) . . ?
C9H N1H C1H 108.3(6) . . ?
C5H N1H C1H 110.3(6) . . ?
C9H N1H C13H 108.7(6) . . ?
C5H N1H C13H 109.4(6) . . ?
C1H N1H C13H 107.5(6) . . ?
C2H C1H N1H 116.2(6) . . ?
C2H C1H H1HA 108.2 . . ?
N1H C1H H1HA 108.2 . . ?
C2H C1H H1HB 108.2 . . ?
N1H C1H H1HB 108.2 . . ?
H1HA C1H H1HB 107.4 . . ?
C1H C2H C3H 111.2(7) . . ?
C1H C2H H2HA 109.4 . . ?
C3H C2H H2HA 109.4 . . ?
C1H C2H H2HB 109.4 . . ?
C3H C2H H2HB 109.4 . . ?
H2HA C2H H2HB 108.0 . . ?
C4H C3H C2H 111.5(8) . . ?
C4H C3H H3HA 109.3 . . ?
C2H C3H H3HA 109.3 . . ?
C4H C3H H3HB 109.3 . . ?
C2H C3H H3HB 109.3 . . ?
H3HA C3H H3HB 108.0 . . ?
C3H C4H H4HA 109.5 . . ?
C3H C4H H4HB 109.5 . . ?
H4HA C4H H4HB 109.5 . . ?
C3H C4H H4HC 109.5 . . ?
H4HA C4H H4HC 109.5 . . ?
H4HB C4H H4HC 109.5 . . ?
N1H C5H C6H 115.7(6) . . ?
N1H C5H H5HA 108.3 . . ?
C6H C5H H5HA 108.3 . . ?
N1H C5H H5HB 108.3 . . ?
C6H C5H H5HB 108.3 . . ?
H5HA C5H H5HB 107.4 . . ?
C5H C6H C7H 111.5(7) . . ?
C5H C6H H6HA 109.3 . . ?
C7H C6H H6HA 109.3 . . ?
C5H C6H H6HB 109.3 . . ?
C7H C6H H6HB 109.3 . . ?
H6HA C6H H6HB 108.0 . . ?
C8H C7H C6H 111.1(8) . . ?
C8H C7H H7HA 109.4 . . ?
C6H C7H H7HA 109.4 . . ?
C8H C7H H7HB 109.4 . . ?
C6H C7H H7HB 109.4 . . ?
H7HA C7H H7HB 108.0 . . ?
C7H C8H H8HA 109.5 . . ?
C7H C8H H8HB 109.5 . . ?
H8HA C8H H8HB 109.5 . . ?
C7H C8H H8HC 109.5 . . ?
H8HA C8H H8HC 109.5 . . ?
H8HB C8H H8HC 109.5 . . ?
N1H C9H C10H 114.7(6) . . ?
N1H C9H H9HA 108.6 . . ?
C10H C9H H9HA 108.6 . . ?
N1H C9H H9HB 108.6 . . ?
C10H C9H H9HB 108.6 . . ?
H9HA C9H H9HB 107.6 . . ?
C11H C10H C9H 108.6(7) . . ?
C11H C10H H10L 110.0 . . ?
C9H C10H H10L 110.0 . . ?
C11H C10H H10M 110.0 . . ?
C9H C10H H10M 110.0 . . ?
H10L C10H H10M 108.4 . . ?
C10H C11H C12H 112.8(8) . . ?
C10H C11H H11I 109.0 . . ?
C12H C11H H11I 109.0 . . ?
C10H C11H H11J 109.0 . . ?
C12H C11H H11J 109.0 . . ?
H11I C11H H11J 107.8 . . ?
C11H C12H H12P 109.5 . . ?
C11H C12H H12Q 109.5 . . ?
H12P C12H H12Q 109.5 . . ?
C11H C12H H12R 109.5 . . ?
H12P C12H H12R 109.5 . . ?
H12Q C12H H12R 109.5 . . ?
C14H C13H N1H 116.2(6) . . ?
C14H C13H H13I 108.2 . . ?
N1H C13H H13I 108.2 . . ?
C14H C13H H13J 108.2 . . ?
N1H C13H H13J 108.2 . . ?
H13I C13H H13J 107.4 . . ?
C13H C14H C15H 108.3(6) . . ?
C13H C14H H14L 110.0 . . ?
C15H C14H H14L 110.0 . . ?
C13H C14H H14M 110.0 . . ?
C15H C14H H14M 110.0 . . ?
H14L C14H H14M 108.4 . . ?
C14H C15H C16H 114.5(7) . . ?
C14H C15H H15O 108.6 . . ?
C16H C15H H15O 108.6 . . ?
C14H C15H H15P 108.6 . . ?
C16H C15H H15P 108.6 . . ?
H15O C15H H15P 107.6 . . ?
C15H C16H H16S 109.5 . . ?
C15H C16H H16T 109.5 . . ?
H16S C16H H16T 109.5 . . ?
C15H C16H H16U 109.5 . . ?
H16S C16H H16U 109.5 . . ?
H16T C16H H16U 109.5 . . ?
C5I N1I C13I 110.5(7) . . ?
C5I N1I C1I 107.7(6) . . ?
C13I N1I C1I 109.9(6) . . ?
C5I N1I C9I 110.9(6) . . ?
C13I N1I C9I 107.1(6) . . ?
C1I N1I C9I 110.9(7) . . ?
C2I C1I N1I 115.7(7) . . ?
C2I C1I H1IA 108.4 . . ?
N1I C1I H1IA 108.4 . . ?
C2I C1I H1IB 108.4 . . ?
N1I C1I H1IB 108.4 . . ?
H1IA C1I H1IB 107.4 . . ?
C1I C2I C3I 108.0(9) . . ?
C1I C2I H2IA 110.1 . . ?
C3I C2I H2IA 110.1 . . ?
C1I C2I H2IB 110.1 . . ?
C3I C2I H2IB 110.1 . . ?
H2IA C2I H2IB 108.4 . . ?
C4I C3I C2I 104(2) . . ?
C4I C3I H3IA 110.9 . . ?
C2I C3I H3IA 110.9 . . ?
C4I C3I H3IB 110.9 . . ?
C2I C3I H3IB 110.9 . . ?
H3IA C3I H3IB 109.0 . . ?
C3I C4I H4IA 109.5 . . ?
C3I C4I H4IB 109.5 . . ?
H4IA C4I H4IB 109.5 . . ?
C3I C4I H4IC 109.5 . . ?
H4IA C4I H4IC 109.5 . . ?
H4IB C4I H4IC 109.5 . . ?
C6I C5I N1I 114.8(7) . . ?
C6I C5I H5IA 108.6 . . ?
N1I C5I H5IA 108.6 . . ?
C6I C5I H5IB 108.6 . . ?
N1I C5I H5IB 108.6 . . ?
H5IA C5I H5IB 107.5 . . ?
C5I C6I C7I 112.1(8) . . ?
C5I C6I H6IA 109.2 . . ?
C7I C6I H6IA 109.2 . . ?
C5I C6I H6IB 109.2 . . ?
C7I C6I H6IB 109.2 . . ?
H6IA C6I H6IB 107.9 . . ?
C8I C7I C6I 113.5(13) . . ?
C8I C7I H7IA 108.9 . . ?
C6I C7I H7IA 108.9 . . ?
C8I C7I H7IB 108.9 . . ?
C6I C7I H7IB 108.9 . . ?
H7IA C7I H7IB 107.7 . . ?
C7I C8I H8IA 109.5 . . ?
C7I C8I H8IB 109.5 . . ?
H8IA C8I H8IB 109.5 . . ?
C7I C8I H8IC 109.5 . . ?
H8IA C8I H8IC 109.5 . . ?
H8IB C8I H8IC 109.5 . . ?
H7IC C7I' H7ID 109.7 . . ?
C10I C9I N1I 117.8(7) . . ?
C10I C9I H9IA 107.8 . . ?
N1I C9I H9IA 107.8 . . ?
C10I C9I H9IB 107.8 . . ?
N1I C9I H9IB 107.8 . . ?
H9IA C9I H9IB 107.2 . . ?
C11I C10I C9I 113.5(10) . . ?
C11I C10I H10N 108.9 . . ?
C9I C10I H10N 108.9 . . ?
C11I C10I H10O 108.9 . . ?
C9I C10I H10O 108.9 . . ?
H10N C10I H10O 107.7 . . ?
C10I C11I C12I 109.0(10) . . ?
C10I C11I H11K 109.9 . . ?
C12I C11I H11K 109.9 . . ?
C10I C11I H11L 109.9 . . ?
C12I C11I H11L 109.9 . . ?
H11K C11I H11L 108.3 . . ?
C11I C12I H12S 109.5 . . ?
C11I C12I H12T 109.5 . . ?
H12S C12I H12T 109.5 . . ?
C11I C12I H12U 109.5 . . ?
H12S C12I H12U 109.5 . . ?
H12T C12I H12U 109.5 . . ?
C14I C13I N1I 115.6(8) . . ?
C14I C13I H13K 108.4 . . ?
N1I C13I H13K 108.4 . . ?
C14I C13I H13L 108.4 . . ?
N1I C13I H13L 108.4 . . ?
H13K C13I H13L 107.4 . . ?
C15I C14I C13I 111.9(9) . . ?
C15I C14I H14N 109.2 . . ?
C13I C14I H14N 109.2 . . ?
C15I C14I H14O 109.2 . . ?
C13I C14I H14O 109.2 . . ?
H14N C14I H14O 107.9 . . ?
C14I C15I C16I 107.4(11) . . ?
C14I C15I H15Q 110.2 . . ?
C16I C15I H15Q 110.2 . . ?
C14I C15I H15R 110.2 . . ?
C16I C15I H15R 110.2 . . ?
H15Q C15I H15R 108.5 . . ?
C15I C16I H16V 109.5 . . ?
C15I C16I H16W 109.5 . . ?
H16V C16I H16W 109.5 . . ?
C15I C16I H16X 109.5 . . ?
H16V C16I H16X 109.5 . . ?
H16W C16I H16X 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
C1A C2A N3A C4A -153.8(10) . . . . ?
C2A N3A C4A O1A -3.2(16) . . . . ?
C2A N3A C4A N5A 178.1(9) . . . . ?
O1A C4A N5A C6A 1.2(15) . . . . ?
N3A C4A N5A C6A 179.8(8) . . . . ?
C4A N5A C6A C7A -8.3(13) . . . . ?
C4A N5A C6A C11A 168.7(8) . . . . ?
C11A C6A C7A C8A 4.7(12) . . . . ?
N5A C6A C7A C8A -178.3(8) . . . . ?
C6A C7A C8A C9A -5.1(13) . . . . ?
C7A C8A C9A C10A 6.9(14) . . . . ?
C8A C9A C10A C11A -8.8(15) . . . . ?
C9A C10A C11A C6A 8.2(13) . . . . ?
C9A C10A C11A N12A 178.6(8) . . . . ?
C7A C6A C11A C10A -6.0(11) . . . . ?
N5A C6A C11A C10A 176.9(7) . . . . ?
C7A C6A C11A N12A -176.8(7) . . . . ?
N5A C6A C11A N12A 6.1(10) . . . . ?
C10A C11A N12A C13A 42.5(11) . . . . ?
C6A C11A N12A C13A -147.2(7) . . . . ?
C11A N12A C13A O2A 3.2(12) . . . . ?
C11A N12A C13A N14A 175.5(7) . . . . ?
O2A C13A N14A C15A 3.3(13) . . . . ?
N12A C13A N14A C15A -169.1(7) . . . . ?
C13A N14A C15A C16A -168.4(8) . . . . ?
N14A C15A C16A N17A 57.9(10) . . . . ?
C15A C16A N17A C18A 175.1(8) . . . . ?
C15A C16A N17A C34A 50.1(9) . . . . ?
C16A N17A C18A C19A 59.4(12) . . . . ?
C34A N17A C18A C19A -174.4(8) . . . . ?
N17A C18A C19A N20A 59.1(11) . . . . ?
C18A C19A N20A C21A 106.3(10) . . . . ?
C19A N20A C21A O3A -3.3(16) . . . . ?
C19A N20A C21A N22A 178.8(8) . . . . ?
O3A C21A N22A C23A 1.3(15) . . . . ?
N20A C21A N22A C23A 179.2(9) . . . . ?
C21A N22A C23A C28A 153.8(9) . . . . ?
C21A N22A C23A C24A -35.7(15) . . . . ?
N22A C23A C24A C25A -174.6(13) . . . . ?
C28A C23A C24A C25A -3.8(18) . . . . ?
C23A C24A C25A C26A 0(2) . . . . ?
C24A C25A C26A C27A 3(3) . . . . ?
C25A C26A C27A C28A -1(2) . . . . ?
C26A C27A C28A N29A -179.7(13) . . . . ?
C26A C27A C28A C23A -2.9(19) . . . . ?
N22A C23A C28A C27A 176.5(10) . . . . ?
C24A C23A C28A C27A 5.4(15) . . . . ?
N22A C23A C28A N29A -6.5(14) . . . . ?
C24A C23A C28A N29A -177.6(9) . . . . ?
C27A C28A N29A C30A 26.6(17) . . . . ?
C23A C28A N29A C30A -150.3(11) . . . . ?
C28A N29A C30A O4A 3(2) . . . . ?
C28A N29A C30A N31A 175.5(9) . . . . ?
O4A C30A N31A C32A -17.7(16) . . . . ?
N29A C30A N31A C32A 169.0(10) . . . . ?
C30A N31A C32A C33A -74.0(12) . . . . ?
C1B C2B N3B C4B -81.8(17) . . . . ?
C2B N3B C4B O1B -5.1(19) . . . . ?
C2B N3B C4B N5B -175.9(11) . . . . ?
O1B C4B N5B C6B 7(2) . . . . ?
N3B C4B N5B C6B 177.2(10) . . . . ?
C4B N5B C6B C7B 20.5(16) . . . . ?
C4B N5B C6B C11B -158.7(11) . . . . ?
C11B C6B C7B C8B -1.1(17) . . . . ?
N5B C6B C7B C8B 179.7(10) . . . . ?
C6B C7B C8B C9B 0.7(18) . . . . ?
C7B C8B C9B C10B 1(2) . . . . ?
C8B C9B C10B C11B -2(2) . . . . ?
C7B C6B C11B C10B -0.1(16) . . . . ?
N5B C6B C11B C10B 179.1(10) . . . . ?
C7B C6B C11B N12B -179.7(10) . . . . ?
N5B C6B C11B N12B -0.5(14) . . . . ?
C9B C10B C11B C6B 1.6(18) . . . . ?
C9B C10B C11B N12B -178.8(11) . . . . ?
C6B C11B N12B C13B 148.3(11) . . . . ?
C10B C11B N12B C13B -31.3(17) . . . . ?
C11B N12B C13B O2B 3(2) . . . . ?
C11B N12B C13B N14B -172.9(11) . . . . ?
O2B C13B N14B C15B -9(2) . . . . ?
N12B C13B N14B C15B 167.6(12) . . . . ?
C13B N14B C15B C16B 172.5(12) . . . . ?
N14B C15B C16B N17B -53.9(16) . . . . ?
C15B C16B N17B C18B -174.1(10) . . . . ?
C15B C16B N17B C34B -53.7(12) . . . . ?
C16B N17B C18B C19B -66.8(14) . . . . ?
C34B N17B C18B C19B 173.1(12) . . . . ?
N17B C18B C19B N20B -63.6(16) . . . . ?
C18B C19B N20B C21B -102.7(14) . . . . ?
C19B N20B C21B O3B 3.4(19) . . . . ?
C19B N20B C21B N22B 178.7(11) . . . . ?
N20B C21B N22B C23B 176.9(10) . . . . ?
O3B C21B N22B C23B -7.6(17) . . . . ?
C21B N22B C23B C24B 28.4(16) . . . . ?
C21B N22B C23B C28B -156.2(10) . . . . ?
N22B C23B C24B C25B 176.9(10) . . . . ?
C28B C23B C24B C25B 1.6(15) . . . . ?
C23B C24B C25B C26B 1(2) . . . . ?
C24B C25B C26B C27B -5(2) . . . . ?
C25B C26B C27B C28B 5.7(19) . . . . ?
C26B C27B C28B N29B -179.4(10) . . . . ?
C26B C27B C28B C23B -3.1(15) . . . . ?
C24B C23B C28B N29B 176.0(9) . . . . ?
N22B C23B C28B N29B 0.4(12) . . . . ?
C24B C23B C28B C27B -0.5(13) . . . . ?
N22B C23B C28B C27B -176.1(8) . . . . ?
C27B C28B N29B C30B -32.2(17) . . . . ?
C23B C28B N29B C30B 151.6(11) . . . . ?
C28B N29B C30B O4B 3(2) . . . . ?
C28B N29B C30B N31B 178.5(11) . . . . ?
O4B C30B N31B C32B -9(3) . . . . ?
N29B C30B N31B C32B 175.2(15) . . . . ?
C30B N31B C32B C33B 80.2(17) . . . . ?
C1C C2C N3C C4C -160.0(9) . . . . ?
C2C N3C C4C O1C -2.3(13) . . . . ?
C2C N3C C4C N5C 175.9(8) . . . . ?
O1C C4C N5C C6C 3.3(15) . . . . ?
N3C C4C N5C C6C -175.0(8) . . . . ?
C4C N5C C6C C11C 170.5(8) . . . . ?
C4C N5C C6C C7C -15.0(15) . . . . ?
N5C C6C C7C C8C 179.7(9) . . . . ?
C11C C6C C7C C8C -5.5(14) . . . . ?
C6C C7C C8C C9C 5.7(15) . . . . ?
C7C C8C C9C C10C -5.9(15) . . . . ?
C8C C9C C10C C11C 6.4(14) . . . . ?
C9C C10C C11C N12C 176.5(8) . . . . ?
C9C C10C C11C C6C -6.7(14) . . . . ?
N5C C6C C11C N12C -2.1(13) . . . . ?
C7C C6C C11C N12C -177.1(8) . . . . ?
N5C C6C C11C C10C -179.0(8) . . . . ?
C7C C6C C11C C10C 6.0(13) . . . . ?
C10C C11C N12C C13C 39.5(13) . . . . ?
C6C C11C N12C C13C -137.4(8) . . . . ?
C11C N12C C13C O2C -7.0(13) . . . . ?
C11C N12C C13C N14C -179.3(8) . . . . ?
O2C C13C N14C C15C 16.0(13) . . . . ?
N12C C13C N14C C15C -171.6(8) . . . . ?
C13C N14C C15C C16C -171.2(9) . . . . ?
N14C C15C C16C N17C 54.6(13) . . . . ?
C15C C16C N17C C34C 56.8(16) . . . . ?
C15C C16C N17C C18C -179.4(8) . . . . ?
C34C N17C C18C C19C -171.7(12) . . . . ?
C16C N17C C18C C19C 62.1(11) . . . . ?
N17C C18C C19C N20C 53.7(13) . . . . ?
C18C C19C N20C C21C 107.9(10) . . . . ?
C19C N20C C21C O3C 1.3(15) . . . . ?
C19C N20C C21C N22C 177.9(8) . . . . ?
O3C C21C N22C C23C -4.1(16) . . . . ?
N20C C21C N22C C23C 179.3(10) . . . . ?
C21C N22C C23C C24C -28.4(16) . . . . ?
C21C N22C C23C C28C 147.7(10) . . . . ?
N22C C23C C24C C25C 176.8(12) . . . . ?
C28C C23C C24C C25C 0.9(19) . . . . ?
C23C C24C C25C C26C 5(3) . . . . ?
C24C C25C C26C C27C -8(3) . . . . ?
C25C C26C C27C C28C 4(3) . . . . ?
C24C C23C C28C C27C -4.2(17) . . . . ?
N22C C23C C28C C27C 179.8(11) . . . . ?
C24C C23C C28C N29C -175.4(10) . . . . ?
N22C C23C C28C N29C 8.6(14) . . . . ?
C26C C27C C28C C23C 2(2) . . . . ?
C26C C27C C28C N29C 172.9(14) . . . . ?
C23C C28C N29C C30C -153.5(9) . . . . ?
C27C C28C N29C C30C 35.3(16) . . . . ?
C28C N29C C30C O4C -9.2(14) . . . . ?
C28C N29C C30C N31C 174.2(9) . . . . ?
O4C C30C N31C C32C -5.2(16) . . . . ?
N29C C30C N31C C32C 171.2(8) . . . . ?
C30C N31C C32C C33C -86.8(12) . . . . ?
C13D N1D C1D C2D -46.4(8) . . . . ?
C9D N1D C1D C2D -168.6(6) . . . . ?
C5D N1D C1D C2D 71.0(8) . . . . ?
N1D C1D C2D C3D -172.3(7) . . . . ?
C1D C2D C3D C4D -176.5(7) . . . . ?
C13D N1D C5D C6D -72.3(9) . . . . ?
C9D N1D C5D C6D 46.3(9) . . . . ?
C1D N1D C5D C6D 166.1(7) . . . . ?
N1D C5D C6D C7D 178.9(7) . . . . ?
C5D C6D C7D C8D 174.4(8) . . . . ?
C13D N1D C9D C10D 172.5(6) . . . . ?
C5D N1D C9D C10D 55.2(9) . . . . ?
C1D N1D C9D C10D -62.7(8) . . . . ?
N1D C9D C10D C11D -176.1(7) . . . . ?
C9D C10D C11D C12D 176.3(8) . . . . ?
C9D N1D C13D C14D 66.0(9) . . . . ?
C5D N1D C13D C14D -174.1(7) . . . . ?
C1D N1D C13D C14D -56.8(9) . . . . ?
N1D C13D C14D C15D 171.1(7) . . . . ?
C13D C14D C15D C16D 169.5(8) . . . . ?
C5E N1E C1E C2E -50.3(13) . . . . ?
C9E N1E C1E C2E 68.0(12) . . . . ?
C13E N1E C1E C2E -173.4(9) . . . . ?
N1E C1E C2E C3E -166.5(9) . . . . ?
C1E C2E C3E C4E 76.9(11) . . . . ?
C1E N1E C5E C6E -61.4(14) . . . . ?
C9E N1E C5E C6E 174.8(12) . . . . ?
C13E N1E C5E C6E 59.6(13) . . . . ?
N1E C5E C6E C7E -164.8(13) . . . . ?
C5E C6E C7E C8E -55(2) . . . . ?
C1E N1E C9E C10E 69.3(13) . . . . ?
C5E N1E C9E C10E -168.7(10) . . . . ?
C13E N1E C9E C10E -50.2(12) . . . . ?
N1E C9E C10E C11E -161.2(9) . . . . ?
C9E C10E C11E C12E 77.0(11) . . . . ?
C1E N1E C13E C14E 173.4(10) . . . . ?
C5E N1E C13E C14E 50.6(12) . . . . ?
C9E N1E C13E C14E -63.3(12) . . . . ?
N1E C13E C14E C15E 176.6(10) . . . . ?
C13E C14E C15E C16E 70.3(18) . . . . ?
C5F N1F C1F C2F 176.3(9) . . . . ?
C13F N1F C1F C2F 55.7(13) . . . . ?
C9F N1F C1F C2F -62.7(13) . . . . ?
N1F C1F C2F C3F 172.7(9) . . . . ?
C1F C2F C3F C4F 81.3(12) . . . . ?
C1F N1F C5F C6F 173.9(8) . . . . ?
C13F N1F C5F C6F -64.2(10) . . . . ?
C9F N1F C5F C6F 52.4(12) . . . . ?
N1F C5F C6F C7F -173.0(9) . . . . ?
C5F C6F C7F C8F 72.7(14) . . . . ?
C1F N1F C9F C10F -61.4(11) . . . . ?
C5F N1F C9F C10F 56.8(12) . . . . ?
C13F N1F C9F C10F 176.2(8) . . . . ?
N1F C9F C10F C11F -173.8(9) . . . . ?
C9F C10F C11F C12F 71.7(15) . . . . ?
C1F N1F C13F C14F 61.8(13) . . . . ?
C5F N1F C13F C14F -56.5(11) . . . . ?
C9F N1F C13F C14F -176.2(9) . . . . ?
N1F C13F C14F C15F -178.0(9) . . . . ?
C13F C14F C15F C16F 48(2) . . . . ?
C13G N1G C1G C2G -169.3(10) . . . . ?
C9G N1G C1G C2G 66.7(13) . . . . ?
C5G N1G C1G C2G -52.2(13) . . . . ?
N1G C1G C2G C3G -161.6(11) . . . . ?
C1G C2G C3G C4G 77.4(14) . . . . ?
C13G N1G C5G C6G 57.6(18) . . . . ?
C9G N1G C5G C6G -175.4(15) . . . . ?
C1G N1G C5G C6G -57.1(19) . . . . ?
N1G C5G C6G C7G -159.4(13) . . . . ?
C5G C6G C7G C8G -72.3(19) . . . . ?
C13G N1G C9G C10G -55.3(17) . . . . ?
C1G N1G C9G C10G 62.1(17) . . . . ?
C5G N1G C9G C10G -178.4(15) . . . . ?
N1G C9G C10G C11G -166.3(17) . . . . ?
C9G C10G C11G C12G 172(2) . . . . ?
C9G N1G C13G C14G -59.7(15) . . . . ?
C1G N1G C13G C14G -178.8(13) . . . . ?
C5G N1G C13G C14G 63.4(16) . . . . ?
N1G C13G C14G C15G 178.8(14) . . . . ?
C13G C14G C15G C16G 52(2) . . . . ?
C9H N1H C1H C2H -167.7(7) . . . . ?
C5H N1H C1H C2H 68.8(8) . . . . ?
C13H N1H C1H C2H -50.3(8) . . . . ?
N1H C1H C2H C3H -169.0(7) . . . . ?
C1H C2H C3H C4H -178.4(9) . . . . ?
C9H N1H C5H C6H 48.5(8) . . . . ?
C1H N1H C5H C6H 169.5(6) . . . . ?
C13H N1H C5H C6H -72.4(8) . . . . ?
N1H C5H C6H C7H 178.3(7) . . . . ?
C5H C6H C7H C8H 177.5(7) . . . . ?
C5H N1H C9H C10H 51.3(9) . . . . ?
C1H N1H C9H C10H -70.9(9) . . . . ?
C13H N1H C9H C10H 172.5(7) . . . . ?
N1H C9H C10H C11H -174.2(8) . . . . ?
C9H C10H C11H C12H -178.8(10) . . . . ?
C9H N1H C13H C14H 59.5(9) . . . . ?
C5H N1H C13H C14H -177.3(7) . . . . ?
C1H N1H C13H C14H -57.5(8) . . . . ?
N1H C13H C14H C15H 171.7(7) . . . . ?
C13H C14H C15H C16H 167.8(9) . . . . ?
C5I N1I C1I C2I 178.3(7) . . . . ?
C13I N1I C1I C2I 57.9(9) . . . . ?
C9I N1I C1I C2I -60.2(9) . . . . ?
N1I C1I C2I C3I -176.0(8) . . . . ?
C1I C2I C3I C4I 78.6(18) . . . . ?
C13I N1I C5I C6I -59.5(9) . . . . ?
C1I N1I C5I C6I -179.5(7) . . . . ?
C9I N1I C5I C6I 59.1(9) . . . . ?
N1I C5I C6I C7I -179.6(8) . . . . ?
C5I C6I C7I C8I -50.7(19) . . . . ?
C5I N1I C9I C10I 54.4(13) . . . . ?
C13I N1I C9I C10I 175.0(11) . . . . ?
C1I N1I C9I C10I -65.1(13) . . . . ?
N1I C9I C10I C11I 160.1(9) . . . . ?
C9I C10I C11I C12I -81.2(12) . . . . ?
C5I N1I C13I C14I -65.4(11) . . . . ?
C1I N1I C13I C14I 53.2(12) . . . . ?
C9I N1I C13I C14I 173.7(10) . . . . ?
N1I C13I C14I C15I 179.3(10) . . . . ?
C13I C14I C15I C16I -74.2(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3A H3AA S1 0.88 3.03 3.886(7) 165.4 .
N3A H3AA O11 0.88 2.39 3.239(10) 161.7 .
N3A H3AA O41 0.88 2.59 3.298(9) 137.7 .
N5A H5AA O41 0.88 2.00 2.813(8) 153.2 .
C7A H7AA O1A 0.95 2.26 2.896(11) 123.5 .
N12A H12A O41 0.88 1.93 2.789(8) 166.6 .
N14A H14A O31 0.88 2.30 3.071(8) 146.7 .
N20A H20A O31 0.88 2.12 2.987(9) 169.7 .
N22A H22A S1 0.88 3.00 3.869(7) 168.1 .
N22A H22A O21 0.88 1.95 2.820(9) 167.3 .
C24A H24A O3A 0.95 2.46 2.955(14) 112.1 .
C27A H27A O4A 0.95 2.45 2.977(12) 115.0 .
N29A H29A O21 0.88 1.89 2.742(8) 162.6 .
N31A H31A O11 0.88 2.29 3.129(10) 158.9 .
N3B H3BA S2 0.88 2.93 3.790(8) 167.5 .
N3B H3BA O12 0.88 2.08 2.937(11) 162.9 .
N5B H5BA O22 0.88 1.92 2.800(10) 174.8 .
C7B H7BA O1B 0.95 2.30 2.885(14) 119.5 .
C10B H10B O2B 0.95 2.40 2.914(15) 113.2 .
N12B H12B O22 0.88 1.84 2.714(9) 170.6 .
N14B H14B O22 0.88 2.57 3.245(11) 134.5 .
N14B H14B O42 0.88 2.45 3.227(12) 146.9 .
N20B H20B S2 0.88 2.96 3.818(8) 165.0 .
N20B H20B O42 0.88 2.13 2.989(11) 165.3 .
N22B H22B O32 0.88 1.87 2.747(9) 176.0 .
C24B H24B O3B 0.95 2.31 2.865(15) 116.8 .
C27B H27B O4B 0.95 2.44 2.943(14) 113.0 .
N29B H29B O32 0.88 1.91 2.785(9) 177.0 .
N31B H31B O12 0.88 2.38 3.146(13) 146.1 .
N3C H3CA O13 0.88 2.34 3.202(9) 165.1 .
N3C H3CA O43 0.88 2.64 3.334(9) 136.0 .
N5C H5CA O43 0.88 1.97 2.804(9) 157.6 .
C7C H7CA O1C 0.95 2.32 2.918(11) 120.5 .
C10C H10C O2C 0.95 2.44 2.920(11) 111.4 .
N12C H12C O43 0.88 2.02 2.871(9) 161.8 .
N14C H14C O33 0.88 2.32 3.028(9) 137.6 .
N20C H20C O33 0.88 2.14 3.010(9) 169.0 .
N22C H22C S3 0.88 3.03 3.893(7) 168.6 .
N22C H22C O23 0.88 1.95 2.809(9) 165.4 .
C24C H24C O3C 0.95 2.36 2.859(13) 112.3 .
C27C H27C O4C 0.95 2.37 2.899(14) 114.8 .
N29C H29C S3 0.88 3.02 3.881(7) 165.4 .
N29C H29C O23 0.88 1.82 2.696(9) 173.2 .
N31C H31C O13 0.88 2.29 3.153(10) 167.5 .
C1D H1DA O4C 0.99 2.32 3.288(11) 166.0 2_445
C5D H5DA O1A 0.99 2.52 3.455(12) 158.3 .
C6D H6DB O2C 0.99 2.58 3.292(9) 128.5 2_444
C9D H9DB O4B 0.99 2.37 3.276(10) 152.1 2_444
C13D H13B O1A 0.99 2.53 3.457(10) 156.1 .
C1E H1EB S1 0.99 3.02 3.784(10) 135.2 .
C1E H1EB O41 0.99 2.44 3.375(11) 157.3 .
C5E H5EA O11 0.99 2.38 3.248(14) 145.3 1_545
C5E H5EB O31 0.99 2.50 3.152(14) 123.4 1_545
C9E H9EB O11 0.99 2.52 3.398(13) 148.2 1_545
C13E H13D O41 0.99 2.54 3.441(13) 151.1 .
C1F H1FB O1B 0.99 2.20 3.168(14) 165.0 1_554
C2F H2FA O3A 0.99 2.57 3.559(13) 173.5 .
C5F H5FB O3C 0.99 2.43 3.326(11) 150.0 .
C9F H9FA O3A 0.99 2.48 3.382(11) 151.2 .
C13F H13E O3B 0.99 2.24 3.212(14) 167.9 .
C14F H14H O3C 0.99 2.56 3.493(13) 157.5 .
C1G H1GB S3 0.99 2.99 3.769(10) 136.7 .
C1G H1GB O43 0.99 2.40 3.344(13) 159.2 .
C1G H1GA O23 0.99 2.61 3.061(11) 108.0 .
C5G H5GA O33 0.99 2.46 3.136(13) 125.0 1_545
C5G H5GB O13 0.99 2.40 3.242(14) 142.8 1_545
C13G H13G O43 0.99 2.54 3.382(13) 143.3 .
C1H H1HB O4A 0.99 2.45 3.391(10) 159.4 2_545
C5H H5HB O1C 0.99 2.56 3.488(10) 157.0 .
C6H H6HA O2A 0.99 2.62 3.323(9) 128.0 2_546
C9H H9HB O2B 0.99 2.30 3.248(13) 159.5 2_545
C13H H13I O1C 0.99 2.57 3.475(10) 151.1 .
C1I H1IB O42 0.99 2.58 3.498(11) 153.3 2
C5I H5IA O42 0.99 2.66 3.546(12) 149.7 2
C9I H9IA O22 0.99 2.64 3.340(12) 127.4 2_545
C9I H9IB O32 0.99 2.45 3.230(10) 135.3 2_545
C13I H13K O32 0.99 2.52 3.173(13) 122.9 2_545
C13I H13L O22 0.99 2.53 3.355(13) 140.3 2_545

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4

