# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_tmap_3aO
_database_code_depnum_ccdc_archive 'CCDC 1956108'
loop_
_audit_author_name
_audit_author_address
'Patrick McArdle'
;NUI, Galway
Republic of Ireland
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_tmap_3aO            
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This is a large structure and it was difficult to stop some parameters shifting
;
_vrf_PLAT029_tmap_3aO            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.788 Why?
RESPONSE: This was the diffraction limit of the experimental setup used
;
_vrf_PLAT080_tmap_3aO            
;
PROBLEM: Maximum Shift/Error ............................       3.98 Why ?
RESPONSE: This is a large structure and it was difficult to stop some parameters shifting
;
_vrf_PLAT084_tmap_3aO            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: The high wR2 value is due to the large number of weak reflections
;
_vrf_PLAT201_tmap_3aO            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         98 Report
RESPONSE: It was not possible to refine all of the atoms anisotropically
;
_vrf_PLAT202_tmap_3aO            
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........         60 Check
RESPONSE: It was not possible to refine all of the atoms anisotropically
;
_vrf_PLAT224_tmap_3aO            
;
PROBLEM: Ueq(Rep) and Ueq(Calc) Differ by -0.155   Ang**2    C1M_C:1 Check
RESPONSE: The Uijs for this atom are large but there is no reason why Ueq(Rep) and Ueq(Calc) should Differ
;
_vrf_PLAT602_tmap_3aO            
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: Yes there is a large void in the structure
;
_vrf_THETM01_tmap_3aO            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This wasdue to the diffraction limit of the experimental setup used
;
_vrf_PLAT049_tmap_3aO            
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9587 Check
RESPONSE: This is due to the large void
;
_vrf_PLAT082_tmap_3aO            
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: This is due to the large number of weak reflections with high esd
;
_vrf_PLAT242_tmap_3aO            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of      N_A:2 Check
RESPONSE: This alerts concerns thermal motions in side chains.
;
_vrf_PLAT245_tmap_3aO            
;
PROBLEM: U(iso) H1M1_C:   Smaller than U(eq) C1M_C:1   by      0.073 Ang**2
RESPONSE: There may be some disorder in the structure
;
_vrf_PLAT260_tmap_3aO            
;
PROBLEM: Large Average Ueq of Residue Including    O2_C:9      0.491 Check
RESPONSE: There may be some disorder in the structure
;
_vrf_PLAT306_tmap_3aO            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......     O_S:48 Check
RESPONSE: This alert concerns position of hydrogen atoms not calculated for solvent molecules
;
_vrf_PLAT340_tmap_3aO            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02748 Ang.
RESPONSE: The crystal was a weak diffracter
;
_vrf_PLAT369_tmap_3aO            
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C19_A:   - C38_A:   .       1.58 Ang.
RESPONSE: There may be some disorder in the structure
;
_vrf_PLAT416_tmap_3aO            
;
PROBLEM: Short Intra D-H..H-D       H2_C:1   ..H4_C:1   .       1.60 Ang.
RESPONSE: There may be some disorder in the structure that was not modelled
;
_vrf_PLAT417_tmap_3aO            
;
PROBLEM: Short Inter D-H..H-D       H4_C:5   ..H1_D:102 .       2.08 Ang.
RESPONSE: There may be some disorder in the structure that was not modelled
;
_vrf_PLAT420_tmap_3aO            
;
PROBLEM: D-H Without Acceptor       O4_C:2   --H4_C:2   .     Please Check
RESPONSE: There are water molecules that are missing in the void and other areas
;
# Added during the CSD deposition process: Thursday 26 September 2019 11:04 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C313 H317 N24 O149.50 S16'
_chemical_formula_weight         7319.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0051 0.0024 '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 0.0095 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0161 0.0088 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1600 0.1700 '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                   33.621(17)
_cell_length_b                   38.411(13)
_cell_length_c                   40.234(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.56(4)
_cell_angle_gamma                90
_cell_volume                     50715(37)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    70073
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      22.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.959
_exptl_crystal_F_000             15260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.205
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.82656
_diffrn_radiation_type           Synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'SOLEIL synchrotron'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            367899
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         0.603
_diffrn_reflns_theta_max         28.132
_diffrn_reflns_theta_full        28.132
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measured_fraction_theta_full 0.788
_diffrn_reflns_Laue_measured_fraction_max 0.788
_diffrn_reflns_Laue_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_point_group_measured_fraction_full 0.760
_reflns_number_total             119907
_reflns_number_gt                65813
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_max     0.731
_reflns_Friedel_fraction_full    0.731

_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       'MXCuBE(Gabadinho et al., 2010)'
_computing_cell_refinement       'XDS (Kabsch, 2017)'
_computing_data_reduction        'XDS (Kabsch, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 23399 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.497(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         119907
_refine_ls_number_parameters     8137
_refine_ls_number_restraints     15387
_refine_ls_R_factor_all          0.2282
_refine_ls_R_factor_gt           0.1837
_refine_ls_wR_factor_ref         0.4651
_refine_ls_wR_factor_gt          0.4178
_refine_ls_goodness_of_fit_ref   1.627
_refine_ls_restrained_S_all      11.955
_refine_ls_shift/su_max          3.978
_refine_ls_shift/su_mean         0.162

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
C_A:1 C 0.3040(5) 0.5882(4) 0.1320(5) 0.127(6) Uani 1 1 d D U . . .
H0A_A:1 H 0.282762 0.578773 0.114448 0.178 Uiso 1 1 calc R U . . .
H0B_A:1 H 0.316184 0.607795 0.123249 0.178 Uiso 1 1 calc R U . . .
H0C_A:1 H 0.292756 0.595504 0.150857 0.178 Uiso 1 1 calc R U . . .
C1_A:1 C 0.3704(5) 0.5769(5) 0.1694(4) 0.109(5) Uani 1 1 d D U . . .
H1A_A:1 H 0.361035 0.583265 0.189505 0.153 Uiso 1 1 calc R U . . .
H1B_A:1 H 0.380087 0.597281 0.159836 0.153 Uiso 1 1 calc R U . . .
H1C_A:1 H 0.392165 0.560326 0.175314 0.153 Uiso 1 1 calc R U . . .
C2_A:1 C 0.3525(5) 0.5499(6) 0.1144(4) 0.126(6) Uani 1 1 d D U . . .
H2A_A:1 H 0.375428 0.534933 0.122179 0.176 Uiso 1 1 calc R U . . .
H2B_A:1 H 0.360958 0.570075 0.103634 0.176 Uiso 1 1 calc R U . . .
H2C_A:1 H 0.331920 0.537667 0.098396 0.176 Uiso 1 1 calc R U . . .
C3_A:1 C 0.3197(3) 0.5305(2) 0.1599(3) 0.106(4) Uani 1 1 d DG U . . .
C4_A:1 C 0.3458(2) 0.5032(3) 0.1723(3) 0.109(4) Uani 1 1 d DG U . . .
H4_A:1 H 0.372712 0.503721 0.169886 0.141 Uiso 1 1 calc R U . . .
C5_A:1 C 0.3318(3) 0.4753(2) 0.1885(3) 0.116(5) Uani 1 1 d DG U . . .
H5_A:1 H 0.349330 0.456992 0.196798 0.151 Uiso 1 1 calc R U . . .
C6_A:1 C 0.2917(3) 0.4745(2) 0.1921(3) 0.110(5) Uani 1 1 d G U . . .
C7_A:1 C 0.2655(3) 0.5018(3) 0.1796(3) 0.108(4) Uani 1 1 d DG U . . .
H7_A:1 H 0.238635 0.501359 0.182065 0.140 Uiso 1 1 calc R U . . .
C8_A:1 C 0.2795(3) 0.5298(2) 0.1635(3) 0.112(5) Uani 1 1 d DG U . . .
H8_A:1 H 0.262016 0.548088 0.155153 0.145 Uiso 1 1 calc R U . . .
C9_A:1 C 0.2784(6) 0.4429(5) 0.2105(4) 0.121(5) Uani 1 1 d . U . . .
C10_A:1 C 0.2540(6) 0.4194(5) 0.1892(4) 0.109(5) Uani 1 1 d . U . . .
C11_A:1 C 0.2399(6) 0.4205(5) 0.1520(4) 0.116(5) Uani 1 1 d . U . . .
H11_A:1 H 0.245201 0.438193 0.137729 0.151 Uiso 1 1 calc R U . . .
C12_A:1 C 0.2180(6) 0.3914(4) 0.1421(4) 0.112(5) Uani 1 1 d . U . . .
H12_A:1 H 0.205544 0.385580 0.119832 0.146 Uiso 1 1 calc R U . . .
C13_A:1 C 0.2172(6) 0.3712(5) 0.1717(4) 0.113(5) Uani 1 1 d . U . . .
C14_A:1 C 0.1976(8) 0.3388(6) 0.1721(5) 0.159(8) Uani 1 1 d . U . . .
C15_A:1 C 0.2004(7) 0.3163(5) 0.2000(5) 0.131(7) Uani 1 1 d . U . . .
C16_A:1 C 0.1799(7) 0.2847(6) 0.2022(4) 0.155(9) Uani 1 1 d . U . . .
H16_A:1 H 0.162951 0.273652 0.183929 0.202 Uiso 1 1 calc R U . . .
C17_A:1 C 0.1881(7) 0.2729(5) 0.2336(4) 0.135(7) Uani 1 1 d . U . . .
H17_A:1 H 0.181198 0.250967 0.240387 0.175 Uiso 1 1 calc R U . . .
C18_A:1 C 0.2100(6) 0.3000(5) 0.2561(4) 0.113(5) Uani 1 1 d . U . . .
C19_A:1 C 0.2253(5) 0.2974(5) 0.2908(4) 0.101(4) Uani 1 1 d . U . . .
C20_A:1 C 0.2485(6) 0.3245(5) 0.3100(4) 0.111(5) Uani 1 1 d . U . . .
C21_A:1 C 0.2624(6) 0.3217(5) 0.3462(4) 0.112(5) Uani 1 1 d . U . . .
H21_A:1 H 0.259111 0.302751 0.359771 0.145 Uiso 1 1 calc R U . . .
C22_A:1 C 0.2801(6) 0.3502(5) 0.3559(4) 0.121(6) Uani 1 1 d . U . . .
H22_A:1 H 0.290940 0.356112 0.378470 0.157 Uiso 1 1 calc R U . . .
C23_A:1 C 0.2812(6) 0.3719(5) 0.3278(4) 0.115(6) Uani 1 1 d . U . . .
C24_A:1 C 0.2972(5) 0.4058(5) 0.3280(4) 0.105(4) Uani 1 1 d . U . . .
C25_A:1 C 0.2979(6) 0.4258(5) 0.2990(4) 0.113(5) Uani 1 1 d . U . . .
C26_A:1 C 0.3163(6) 0.4593(5) 0.2989(4) 0.127(6) Uani 1 1 d . U . . .
H26_A:1 H 0.329077 0.472201 0.317757 0.165 Uiso 1 1 calc R U . . .
C27_A:1 C 0.3115(6) 0.4687(6) 0.2653(5) 0.124(6) Uani 1 1 d . U . . .
H27_A:1 H 0.322071 0.488430 0.257086 0.161 Uiso 1 1 calc R U . . .
C28_A:1 C 0.2889(6) 0.4444(5) 0.2468(5) 0.118(6) Uani 1 1 d . U . . .
C29_A:1 C 0.3141(4) 0.4216(3) 0.3624(2) 0.121(5) Uani 1 1 d G U . . .
C30_A:1 C 0.3488(4) 0.4076(3) 0.3833(3) 0.141(6) Uani 1 1 d G U . . .
H30_A:1 H 0.361028 0.388011 0.376383 0.184 Uiso 1 1 calc R U . . .
C31_A:1 C 0.3651(4) 0.4228(4) 0.4147(3) 0.131(5) Uani 1 1 d G U . . .
H31_A:1 H 0.388328 0.413455 0.428663 0.170 Uiso 1 1 calc R U . . .
C32_A:1 C 0.3468(5) 0.4521(4) 0.4251(2) 0.147(6) Uani 1 1 d DG U . . .
C33_A:1 C 0.3121(5) 0.4662(3) 0.4042(3) 0.162(8) Uani 1 1 d G U . . .
H33_A:1 H 0.299839 0.485749 0.411117 0.211 Uiso 1 1 calc R U . . .
C34_A:1 C 0.2957(4) 0.4509(4) 0.3728(3) 0.152(7) Uani 1 1 d G U . . .
H34_A:1 H 0.272539 0.460306 0.358837 0.198 Uiso 1 1 calc R U . . .
C35_A:1 C 0.3824(12) 0.5043(6) 0.4500(7) 0.262(16) Uani 1 1 d D U . . .
H35A_A:1 H 0.399728 0.500360 0.434305 0.367 Uiso 1 1 calc R U . . .
H35B_A:1 H 0.398095 0.513831 0.470765 0.367 Uiso 1 1 calc R U . . .
H35C_A:1 H 0.361152 0.520324 0.440138 0.367 Uiso 1 1 calc R U . . .
C36_A:1 C 0.3319(8) 0.4703(9) 0.4792(6) 0.217(11) Uani 1 1 d D U . . .
H36A_A:1 H 0.307879 0.482154 0.467292 0.303 Uiso 1 1 calc R U . . .
H36B_A:1 H 0.342700 0.482018 0.500295 0.303 Uiso 1 1 calc R U . . .
H36C_A:1 H 0.325223 0.446741 0.483674 0.303 Uiso 1 1 calc R U . . .
C37_A:1 C 0.4001(7) 0.4530(6) 0.4782(6) 0.187(8) Uani 1 1 d D U . . .
H37A_A:1 H 0.392281 0.431209 0.486472 0.262 Uiso 1 1 calc R U . . .
H37B_A:1 H 0.411883 0.467679 0.497127 0.262 Uiso 1 1 calc R U . . .
H37C_A:1 H 0.419728 0.449034 0.464488 0.262 Uiso 1 1 calc R U . . .
C38_A:1 C 0.2104(4) 0.2680(2) 0.3087(3) 0.105(4) Uani 1 1 d G U . . .
C39_A:1 C 0.1694(3) 0.2663(3) 0.3096(3) 0.114(5) Uani 1 1 d G U . . .
H39_A:1 H 0.151894 0.284255 0.300213 0.148 Uiso 1 1 calc R U . . .
C40_A:1 C 0.1545(3) 0.2380(3) 0.3245(3) 0.114(5) Uani 1 1 d G U . . .
H40_A:1 H 0.126985 0.236866 0.325105 0.148 Uiso 1 1 calc R U . . .
C41_A:1 C 0.1806(3) 0.2112(2) 0.3385(2) 0.102(4) Uani 1 1 d DG U . . .
C42_A:1 C 0.2216(3) 0.2128(2) 0.3376(3) 0.104(4) Uani 1 1 d G U . . .
H42_A:1 H 0.239129 0.194892 0.347031 0.135 Uiso 1 1 calc R U . . .
C43_A:1 C 0.2366(3) 0.2412(3) 0.3227(3) 0.118(5) Uani 1 1 d G U . . .
H43_A:1 H 0.264040 0.242280 0.322140 0.154 Uiso 1 1 calc R U . . .
C44_A:1 C 0.1473(6) 0.1962(5) 0.3844(4) 0.125(5) Uani 1 1 d D U . . .
H44A_A:1 H 0.169681 0.202870 0.402413 0.175 Uiso 1 1 calc R U . . .
H44B_A:1 H 0.131255 0.178809 0.392559 0.175 Uiso 1 1 calc R U . . .
H44C_A:1 H 0.130679 0.216153 0.376741 0.175 Uiso 1 1 calc R U . . .
C45_A:1 C 0.1948(5) 0.1545(4) 0.3690(4) 0.114(5) Uani 1 1 d D U . . .
H45A_A:1 H 0.216906 0.165158 0.384940 0.160 Uiso 1 1 calc R U . . .
H45B_A:1 H 0.205020 0.144158 0.350807 0.160 Uiso 1 1 calc R U . . .
H45C_A:1 H 0.182653 0.136766 0.380441 0.160 Uiso 1 1 calc R U . . .
C46_A:1 C 0.1306(5) 0.1643(5) 0.3288(4) 0.126(6) Uani 1 1 d D U . . .
H46A_A:1 H 0.118653 0.145691 0.339243 0.176 Uiso 1 1 calc R U . . .
H46B_A:1 H 0.142102 0.155068 0.310759 0.176 Uiso 1 1 calc R U . . .
H46C_A:1 H 0.110039 0.181109 0.319637 0.176 Uiso 1 1 calc R U . . .
C47_A:1 C 0.1834(4) 0.3215(4) 0.1380(2) 0.142(7) Uani 1 1 d G U . . .
C48_A:1 C 0.1476(4) 0.3343(4) 0.1175(4) 0.166(7) Uani 1 1 d G U . . .
H48_A:1 H 0.134565 0.353328 0.124699 0.216 Uiso 1 1 calc R U . . .
C49_A:1 C 0.1315(4) 0.3187(5) 0.0864(4) 0.206(10) Uani 1 1 d G U . . .
H49_A:1 H 0.107544 0.327206 0.072701 0.267 Uiso 1 1 calc R U . . .
C50_A:1 C 0.1510(5) 0.2902(4) 0.0757(3) 0.172(8) Uani 1 1 d DG U . . .
C51_A:1 C 0.1868(5) 0.2775(3) 0.0962(3) 0.157(7) Uani 1 1 d G U . . .
H51_A:1 H 0.199845 0.258464 0.088994 0.204 Uiso 1 1 calc R U . . .
C52_A:1 C 0.2030(4) 0.2931(4) 0.1273(3) 0.143(6) Uani 1 1 d G U . . .
H52_A:1 H 0.226866 0.284586 0.140993 0.186 Uiso 1 1 calc R U . . .
C53_A:1 C 0.1698(10) 0.2717(7) 0.0226(6) 0.247(12) Uani 1 1 d D U . . .
H53A_A:1 H 0.182630 0.294060 0.023296 0.346 Uiso 1 1 calc R U . . .
H53B_A:1 H 0.158250 0.265545 -0.000670 0.346 Uiso 1 1 calc R U . . .
H53C_A:1 H 0.189597 0.254546 0.032489 0.346 Uiso 1 1 calc R U . . .
C54_A:1 C 0.0990(8) 0.2908(6) 0.0219(6) 0.251(12) Uani 1 1 d D U . . .
H54A_A:1 H 0.078572 0.292028 0.035270 0.352 Uiso 1 1 calc R U . . .
H54B_A:1 H 0.088602 0.277708 0.001534 0.352 Uiso 1 1 calc R U . . .
H54C_A:1 H 0.105850 0.313878 0.015977 0.352 Uiso 1 1 calc R U . . .
C55_A:1 C 0.1291(7) 0.2354(5) 0.0500(4) 0.161(8) Uani 1 1 d D U . . .
H55A_A:1 H 0.153420 0.225734 0.064021 0.226 Uiso 1 1 calc R U . . .
H55B_A:1 H 0.121956 0.222505 0.029148 0.226 Uiso 1 1 calc R U . . .
H55C_A:1 H 0.107273 0.234001 0.061896 0.226 Uiso 1 1 calc R U . . .
N_A:1 N 0.3357(3) 0.5610(3) 0.1437(3) 0.108(4) Uani 1 1 d D U . . .
N1_A:1 N 0.2181(5) 0.3262(4) 0.2340(3) 0.119(5) Uani 1 1 d . U . . .
N2_A:1 N 0.2607(5) 0.3540(4) 0.2994(3) 0.129(5) Uani 1 1 d . U . . .
N3_A:1 N 0.2811(5) 0.4179(4) 0.2667(3) 0.122(5) Uani 1 1 d . U . . .
N4_A:1 N 0.3637(6) 0.4704(4) 0.4574(3) 0.169(6) Uani 1 1 d D U . . .
N5_A:1 N 0.1636(3) 0.1814(3) 0.3550(3) 0.112(4) Uani 1 1 d D U . . .
N6_A:1 N 0.1365(7) 0.2731(4) 0.0423(4) 0.201(8) Uani 1 1 d D U . . .
N7_A:1 N 0.2390(4) 0.3876(4) 0.2016(3) 0.105(4) Uani 1 1 d . U . . .
C_A:2 C -0.0650(8) -0.1592(7) 0.2407(9) 0.31(2) Uani 1 1 d D U . . .
H0A_A:2 H -0.089851 -0.147877 0.242760 0.438 Uiso 1 1 calc R U . . .
H0B_A:2 H -0.067170 -0.183707 0.244456 0.438 Uiso 1 1 calc R U . . .
H0C_A:2 H -0.060435 -0.155312 0.218236 0.438 Uiso 1 1 calc R U . . .
C1_A:2 C 0.0006(9) -0.1571(7) 0.2467(8) 0.227(13) Uani 1 1 d D U . . .
H1A_A:2 H -0.000382 -0.142301 0.227363 0.318 Uiso 1 1 calc R U . . .
H1B_A:2 H -0.006293 -0.180504 0.239123 0.318 Uiso 1 1 calc R U . . .
H1C_A:2 H 0.027575 -0.156789 0.260850 0.318 Uiso 1 1 calc R U . . .
C2_A:2 C -0.0148(9) -0.1588(8) 0.3028(6) 0.205(11) Uani 1 1 d D U . . .
H2A_A:2 H 0.012963 -0.151983 0.311483 0.288 Uiso 1 1 calc R U . . .
H2B_A:2 H -0.016575 -0.183782 0.302102 0.288 Uiso 1 1 calc R U . . .
H2C_A:2 H -0.031554 -0.149928 0.317390 0.288 Uiso 1 1 calc R U . . .
C3_A:2 C -0.0311(4) -0.1053(2) 0.2643(3) 0.139(6) Uani 1 1 d DG U . . .
C4_A:2 C -0.0202(4) -0.0848(3) 0.2933(2) 0.127(5) Uani 1 1 d DG U . . .
H4_A:2 H -0.011355 -0.095182 0.314494 0.165 Uiso 1 1 calc R U . . .
C5_A:2 C -0.0226(4) -0.0487(3) 0.2906(3) 0.125(5) Uani 1 1 d DG U . . .
H5_A:2 H -0.015295 -0.035003 0.310059 0.163 Uiso 1 1 calc R U . . .
C6_A:2 C -0.0358(4) -0.0332(2) 0.2590(3) 0.110(4) Uani 1 1 d G U . . .
C7_A:2 C -0.0467(4) -0.0537(3) 0.2299(2) 0.133(6) Uani 1 1 d DG U . . .
H7_A:2 H -0.055552 -0.043299 0.208754 0.173 Uiso 1 1 calc R U . . .
C8_A:2 C -0.0443(4) -0.0898(3) 0.2326(2) 0.137(6) Uani 1 1 d DG U . . .
H8_A:2 H -0.051612 -0.103478 0.213188 0.178 Uiso 1 1 calc R U . . .
C9_A:2 C -0.0383(5) 0.0048(5) 0.2552(4) 0.102(4) Uani 1 1 d . U . . .
C10_A:2 C -0.0678(6) 0.0229(6) 0.2670(4) 0.112(4) Uani 1 1 d . U . . .
C11_A:2 C -0.0942(5) 0.0094(5) 0.2870(4) 0.122(5) Uani 1 1 d . U . . .
H11_A:2 H -0.094654 -0.013614 0.294148 0.158 Uiso 1 1 calc R U . . .
C12_A:2 C -0.1185(7) 0.0350(5) 0.2940(5) 0.127(5) Uani 1 1 d . U . . .
H12_A:2 H -0.139323 0.032276 0.305668 0.166 Uiso 1 1 calc R U . . .
C13_A:2 C -0.1072(6) 0.0661(6) 0.2810(5) 0.114(4) Uani 1 1 d . U . . .
C14_A:2 C -0.1251(6) 0.0980(6) 0.2819(5) 0.121(4) Uani 1 1 d . U . . .
C15_A:2 C -0.1161(6) 0.1293(6) 0.2621(4) 0.119(5) Uani 1 1 d . U . . .
C16_A:2 C -0.1358(6) 0.1627(6) 0.2621(5) 0.124(5) Uani 1 1 d . U . . .
H16_A:2 H -0.153368 0.169609 0.275816 0.162 Uiso 1 1 calc R U . . .
C17_A:2 C -0.1241(6) 0.1811(6) 0.2389(4) 0.129(5) Uani 1 1 d . U . . .
H17_A:2 H -0.133768 0.203249 0.232074 0.167 Uiso 1 1 calc R U . . .
C18_A:2 C -0.0931(6) 0.1620(6) 0.2246(5) 0.114(5) Uani 1 1 d . U . . .
C19_A:2 C -0.0692(6) 0.1740(5) 0.2030(4) 0.115(4) Uani 1 1 d . U . . .
C20_A:2 C -0.0348(6) 0.1600(6) 0.1973(4) 0.109(4) Uani 1 1 d . U . . .
C21_A:2 C -0.0069(6) 0.1733(5) 0.1832(4) 0.119(5) Uani 1 1 d . U . . .
H21_A:2 H -0.008595 0.195921 0.174716 0.155 Uiso 1 1 calc R U . . .
C22_A:2 C 0.0246(7) 0.1522(6) 0.1817(5) 0.124(5) Uani 1 1 d . U . . .
H22_A:2 H 0.046570 0.156630 0.171701 0.161 Uiso 1 1 calc R U . . .
C23_A:2 C 0.0163(6) 0.1199(6) 0.1998(4) 0.111(4) Uani 1 1 d . U . . .
C24_A:2 C 0.0388(5) 0.0910(5) 0.2045(4) 0.105(4) Uani 1 1 d . U . . .
C25_A:2 C 0.0236(5) 0.0606(5) 0.2167(4) 0.111(4) Uani 1 1 d . U . . .
C26_A:2 C 0.0442(6) 0.0264(5) 0.2142(4) 0.110(4) Uani 1 1 d . U . . .
H26_A:2 H 0.067412 0.022426 0.205779 0.144 Uiso 1 1 calc R U . . .
C27_A:2 C 0.0221(5) 0.0028(5) 0.2268(4) 0.118(5) Uani 1 1 d . U . . .
H27_A:2 H 0.026942 -0.021083 0.227995 0.153 Uiso 1 1 calc R U . . .
C28_A:2 C -0.0111(6) 0.0207(5) 0.2385(4) 0.102(4) Uani 1 1 d . U . . .
C29_A:2 C 0.0767(3) 0.0891(4) 0.1919(3) 0.107(4) Uani 1 1 d G U . . .
C30_A:2 C 0.1128(4) 0.0906(4) 0.2165(2) 0.116(5) Uani 1 1 d G U . . .
H30_A:2 H 0.112073 0.093502 0.239282 0.151 Uiso 1 1 calc R U . . .
C31_A:2 C 0.1500(3) 0.0879(4) 0.2070(3) 0.133(6) Uani 1 1 d G U . . .
H31_A:2 H 0.174196 0.088949 0.223392 0.174 Uiso 1 1 calc R U . . .
C32_A:2 C 0.1512(3) 0.0836(4) 0.1729(3) 0.124(5) Uani 1 1 d DG U . . .
C33_A:2 C 0.1151(4) 0.0820(4) 0.1483(2) 0.140(6) Uani 1 1 d G U . . .
H33_A:2 H 0.115810 0.079177 0.125490 0.182 Uiso 1 1 calc R U . . .
C34_A:2 C 0.0778(3) 0.0848(4) 0.1578(2) 0.140(7) Uani 1 1 d G U . . .
H34_A:2 H 0.053687 0.083730 0.141378 0.181 Uiso 1 1 calc R U . . .
C35_A:2 C 0.1885(9) 0.0414(5) 0.1466(7) 0.184(9) Uani 1 1 d D U . . .
H35A_A:2 H 0.183863 0.024474 0.162931 0.258 Uiso 1 1 calc R U . . .
H35B_A:2 H 0.213707 0.036434 0.140153 0.258 Uiso 1 1 calc R U . . .
H35C_A:2 H 0.166531 0.040555 0.126878 0.258 Uiso 1 1 calc R U . . .
C36_A:2 C 0.1936(9) 0.1002(9) 0.1328(9) 0.234(15) Uani 1 1 d D U . . .
H36A_A:2 H 0.193204 0.086083 0.113015 0.328 Uiso 1 1 calc R U . . .
H36B_A:2 H 0.218588 0.113100 0.138226 0.328 Uiso 1 1 calc R U . . .
H36C_A:2 H 0.170964 0.116002 0.128294 0.328 Uiso 1 1 calc R U . . .
C37_A:2 C 0.2255(7) 0.0715(13) 0.1922(6) 0.262(17) Uani 1 1 d D U . . .
H37A_A:2 H 0.233927 0.093421 0.202856 0.367 Uiso 1 1 calc R U . . .
H37B_A:2 H 0.247819 0.061054 0.184525 0.367 Uiso 1 1 calc R U . . .
H37C_A:2 H 0.216963 0.056333 0.208320 0.367 Uiso 1 1 calc R U . . .
C38_A:2 C -0.0863(4) 0.2073(3) 0.1818(3) 0.133(6) Uani 1 1 d G U . . .
C39_A:2 C -0.1242(4) 0.2020(3) 0.1603(3) 0.119(5) Uani 1 1 d G U . . .
H39_A:2 H -0.137518 0.180820 0.160394 0.155 Uiso 1 1 calc R U . . .
C40_A:2 C -0.1422(3) 0.2285(3) 0.1386(3) 0.148(8) Uani 1 1 d G U . . .
H40_A:2 H -0.167598 0.225027 0.124238 0.192 Uiso 1 1 calc R U . . .
C41_A:2 C -0.1224(4) 0.2602(3) 0.1384(3) 0.138(6) Uani 1 1 d DG U . . .
C42_A:2 C -0.0845(4) 0.2654(3) 0.1599(3) 0.148(7) Uani 1 1 d G U . . .
H42_A:2 H -0.071157 0.286660 0.159796 0.192 Uiso 1 1 calc R U . . .
C43_A:2 C -0.0664(3) 0.2390(3) 0.1816(3) 0.140(6) Uani 1 1 d G U . . .
H43_A:2 H -0.041076 0.242453 0.195952 0.182 Uiso 1 1 calc R U . . .
C44_A:2 C -0.1775(8) 0.2781(10) 0.0883(9) 0.298(19) Uani 1 1 d D U . . .
H44A_A:2 H -0.171917 0.258993 0.074633 0.418 Uiso 1 1 calc R U . . .
H44B_A:2 H -0.187313 0.297568 0.073896 0.418 Uiso 1 1 calc R U . . .
H44C_A:2 H -0.197770 0.271258 0.100536 0.418 Uiso 1 1 calc R U . . .
C45_A:2 C -0.1139(10) 0.2859(12) 0.0867(8) 0.283(18) Uani 1 1 d D U . . .
H45A_A:2 H -0.088802 0.298422 0.094104 0.397 Uiso 1 1 calc R U . . .
H45B_A:2 H -0.128942 0.295721 0.065842 0.397 Uiso 1 1 calc R U . . .
H45C_A:2 H -0.107998 0.261876 0.083151 0.397 Uiso 1 1 calc R U . . .
C46_A:2 C -0.1363(13) 0.3194(6) 0.1366(8) 0.259(16) Uani 1 1 d D U . . .
H46A_A:2 H -0.143693 0.312491 0.157429 0.362 Uiso 1 1 calc R U . . .
H46B_A:2 H -0.154814 0.337034 0.125627 0.362 Uiso 1 1 calc R U . . .
H46C_A:2 H -0.109072 0.328426 0.141599 0.362 Uiso 1 1 calc R U . . .
C47_A:2 C -0.1554(4) 0.1033(4) 0.3026(3) 0.118(4) Uani 1 1 d G U . . .
C48_A:2 C -0.1959(4) 0.1115(5) 0.2890(3) 0.168(9) Uani 1 1 d G U . . .
H48_A:2 H -0.204828 0.114653 0.265682 0.218 Uiso 1 1 calc R U . . .
C49_A:2 C -0.2231(3) 0.1152(6) 0.3104(4) 0.186(11) Uani 1 1 d G U . . .
H49_A:2 H -0.250206 0.120718 0.301272 0.242 Uiso 1 1 calc R U . . .
C50_A:2 C -0.2098(5) 0.1105(7) 0.3453(4) 0.203(11) Uani 1 1 d DG U . . .
C51_A:2 C -0.1692(5) 0.1023(6) 0.3589(2) 0.210(13) Uani 1 1 d G U . . .
H51_A:2 H -0.160318 0.099162 0.382229 0.273 Uiso 1 1 calc R U . . .
C52_A:2 C -0.1421(4) 0.0986(5) 0.3375(3) 0.165(9) Uani 1 1 d G U . . .
H52_A:2 H -0.114940 0.093097 0.346640 0.214 Uiso 1 1 calc R U . . .
C53_A:2 C -0.2190(14) 0.1428(18) 0.4008(10) 0.39(3) Uani 1 1 d D U . . .
H53A_A:2 H -0.233826 0.136947 0.417907 0.545 Uiso 1 1 calc R U . . .
H53B_A:2 H -0.222208 0.167130 0.395563 0.545 Uiso 1 1 calc R U . . .
H53C_A:2 H -0.190679 0.137561 0.409034 0.545 Uiso 1 1 calc R U . . .
C54_A:2 C -0.238(2) 0.0896(10) 0.3896(16) 0.45(3) Uani 1 1 d D U . . .
H54A_A:2 H -0.239483 0.069694 0.375028 0.634 Uiso 1 1 calc R U . . .
H54B_A:2 H -0.262254 0.090635 0.398703 0.634 Uiso 1 1 calc R U . . .
H54C_A:2 H -0.214602 0.087822 0.407955 0.634 Uiso 1 1 calc R U . . .
C55_A:2 C -0.2791(8) 0.1236(15) 0.3507(9) 0.40(4) Uani 1 1 d D U . . .
H55A_A:2 H -0.286573 0.101830 0.339249 0.558 Uiso 1 1 calc R U . . .
H55B_A:2 H -0.282581 0.142049 0.334206 0.558 Uiso 1 1 calc R U . . .
H55C_A:2 H -0.296157 0.127800 0.366532 0.558 Uiso 1 1 calc R U . . .
N_A:2 N -0.0296(5) -0.1442(3) 0.2670(4) 0.156(5) Uani 1 1 d D U . . .
N1_A:2 N -0.0896(4) 0.1289(4) 0.2401(3) 0.104(3) Uani 1 1 d . U . . .
N2_A:2 N -0.0202(4) 0.1281(4) 0.2106(3) 0.104(3) Uani 1 1 d . U . . .
N3_A:2 N -0.0094(4) 0.0569(4) 0.2310(3) 0.106(3) Uani 1 1 d . U . . .
N4_A:2 N 0.1905(4) 0.0772(4) 0.1622(4) 0.148(5) Uani 1 1 d D U . . .
N5_A:2 N -0.1386(6) 0.2884(4) 0.1135(4) 0.170(6) Uani 1 1 d D U . . .
N6_A:2 N -0.2351(8) 0.1221(9) 0.3695(6) 0.284(15) Uani 1 1 d D U . . .
N7_A:2 N -0.0747(4) 0.0582(5) 0.2656(4) 0.114(4) Uani 1 1 d . U . . .
C_A:3 C -0.0643(9) 0.0482(13) -0.2212(6) 0.307(19) Uani 1 1 d D U . . .
H0A_A:3 H -0.089439 0.035562 -0.224753 0.430 Uiso 1 1 calc R U . . .
H0B_A:3 H -0.044469 0.034905 -0.229711 0.430 Uiso 1 1 calc R U . . .
H0C_A:3 H -0.068658 0.070081 -0.233012 0.430 Uiso 1 1 calc R U . . .
C1_A:3 C -0.0280(14) 0.0885(9) -0.1864(14) 0.31(2) Uani 1 1 d D U . . .
H1A_A:3 H -0.047870 0.106476 -0.193490 0.433 Uiso 1 1 calc R U . . .
H1B_A:3 H -0.010847 0.086644 -0.202505 0.433 Uiso 1 1 calc R U . . .
H1C_A:3 H -0.011721 0.094088 -0.164360 0.433 Uiso 1 1 calc R U . . .
C2_A:3 C -0.0179(14) 0.0297(14) -0.1667(12) 0.39(3) Uani 1 1 d D U . . .
H2A_A:3 H 0.002804 0.042144 -0.150988 0.544 Uiso 1 1 calc R U . . .
H2B_A:3 H -0.005845 0.017836 -0.183054 0.544 Uiso 1 1 calc R U . . .
H2C_A:3 H -0.030471 0.012984 -0.154464 0.544 Uiso 1 1 calc R U . . .
C3_A:3 C -0.0835(4) 0.0583(5) -0.1667(3) 0.167(8) Uani 1 1 d DG U . . .
C4_A:3 C -0.0754(3) 0.0533(4) -0.1317(3) 0.142(6) Uani 1 1 d DG U . . .
H4_A:3 H -0.049305 0.047213 -0.120074 0.185 Uiso 1 1 calc R U . . .
C5_A:3 C -0.1063(4) 0.0574(4) -0.1140(2) 0.137(6) Uani 1 1 d DG U . . .
H5_A:3 H -0.100922 0.054047 -0.090596 0.178 Uiso 1 1 calc R U . . .
C6_A:3 C -0.1453(3) 0.0665(4) -0.1314(3) 0.111(4) Uani 1 1 d G U . . .
C7_A:3 C -0.1534(3) 0.0715(4) -0.1665(3) 0.147(7) Uani 1 1 d DG U . . .
H7_A:3 H -0.179517 0.077559 -0.178101 0.192 Uiso 1 1 calc R U . . .
C8_A:3 C -0.1225(4) 0.0674(5) -0.1841(2) 0.159(8) Uani 1 1 d DG U . . .
H8_A:3 H -0.127900 0.070726 -0.207579 0.207 Uiso 1 1 calc R U . . .
C9_A:3 C -0.1774(5) 0.0736(5) -0.1114(4) 0.102(4) Uani 1 1 d . U . . .
C10_A:3 C -0.1918(5) 0.0451(5) -0.0977(4) 0.097(4) Uani 1 1 d . U . . .
C11_A:3 C -0.1818(5) 0.0096(5) -0.1017(4) 0.104(4) Uani 1 1 d . U . . .
H11_A:3 H -0.161543 0.001790 -0.112426 0.136 Uiso 1 1 calc R U . . .
C12_A:3 C -0.2060(4) -0.0110(5) -0.0878(4) 0.097(4) Uani 1 1 d . U . . .
H12_A:3 H -0.206121 -0.035170 -0.087263 0.126 Uiso 1 1 calc R U . . .
C13_A:3 C -0.2330(5) 0.0134(5) -0.0731(4) 0.095(4) Uani 1 1 d . U . . .
C14_A:3 C -0.2606(5) 0.0009(5) -0.0556(4) 0.095(3) Uani 1 1 d . U . . .
C15_A:3 C -0.2807(5) 0.0222(5) -0.0358(4) 0.097(4) Uani 1 1 d . U . . .
C16_A:3 C -0.3102(5) 0.0105(5) -0.0162(4) 0.108(4) Uani 1 1 d . U . . .
H16_A:3 H -0.321553 -0.011537 -0.016197 0.140 Uiso 1 1 calc R U . . .
C17_A:3 C -0.3178(6) 0.0398(5) 0.0027(4) 0.115(5) Uani 1 1 d . U . . .
H17_A:3 H -0.333383 0.040155 0.019201 0.149 Uiso 1 1 calc R U . . .
C18_A:3 C -0.2969(5) 0.0694(5) -0.0083(4) 0.104(4) Uani 1 1 d . U . . .
C19_A:3 C -0.2999(5) 0.1041(5) -0.0002(4) 0.105(4) Uani 1 1 d . U . . .
C20_A:3 C -0.2866(5) 0.1311(5) -0.0161(4) 0.094(4) Uani 1 1 d . U . . .
C21_A:3 C -0.2951(6) 0.1697(5) -0.0081(5) 0.127(6) Uani 1 1 d . U . . .
H21_A:3 H -0.306965 0.177573 0.009271 0.165 Uiso 1 1 calc R U . . .
C22_A:3 C -0.2818(6) 0.1896(6) -0.0314(5) 0.116(5) Uani 1 1 d . U . . .
H22_A:3 H -0.282718 0.213746 -0.033615 0.151 Uiso 1 1 calc R U . . .
C23_A:3 C -0.2655(5) 0.1641(5) -0.0525(5) 0.107(4) Uani 1 1 d . U . . .
C24_A:3 C -0.2457(5) 0.1744(5) -0.0783(5) 0.105(4) Uani 1 1 d . U . . .
C25_A:3 C -0.2189(6) 0.1554(5) -0.0946(5) 0.105(4) Uani 1 1 d . U . . .
C26_A:3 C -0.1937(6) 0.1654(5) -0.1168(4) 0.115(5) Uani 1 1 d . U . . .
H26_A:3 H -0.190445 0.188152 -0.123522 0.150 Uiso 1 1 calc R U . . .
C27_A:3 C -0.1756(6) 0.1384(5) -0.1265(4) 0.118(5) Uani 1 1 d . U . . .
H27_A:3 H -0.157778 0.138574 -0.141242 0.153 Uiso 1 1 calc R U . . .
C28_A:3 C -0.1885(6) 0.1081(5) -0.1099(4) 0.106(4) Uani 1 1 d . U . . .
C29_A:3 C -0.2558(4) 0.2115(2) -0.0930(3) 0.110(4) Uani 1 1 d G U . . .
C30_A:3 C -0.2262(3) 0.2372(3) -0.0898(3) 0.127(6) Uani 1 1 d G U . . .
H30_A:3 H -0.199862 0.232815 -0.077515 0.165 Uiso 1 1 calc R U . . .
C31_A:3 C -0.2358(3) 0.2696(2) -0.1049(4) 0.154(8) Uani 1 1 d G U . . .
H31_A:3 H -0.215945 0.286778 -0.102770 0.200 Uiso 1 1 calc R U . . .
C32_A:3 C -0.2751(4) 0.2762(2) -0.1233(3) 0.134(6) Uani 1 1 d DG U . . .
C33_A:3 C -0.3048(3) 0.2504(3) -0.1266(3) 0.125(5) Uani 1 1 d G U . . .
H33_A:3 H -0.331063 0.254853 -0.138846 0.162 Uiso 1 1 calc R U . . .
C34_A:3 C -0.2951(3) 0.2181(2) -0.1114(3) 0.117(5) Uani 1 1 d G U . . .
H34_A:3 H -0.314980 0.200889 -0.113591 0.151 Uiso 1 1 calc R U . . .
C35_A:3 C -0.2554(9) 0.3136(9) -0.1669(9) 0.254(14) Uani 1 1 d D U . . .
H35A_A:3 H -0.238691 0.293171 -0.165950 0.355 Uiso 1 1 calc R U . . .
H35B_A:3 H -0.238285 0.333541 -0.160160 0.355 Uiso 1 1 calc R U . . .
H35C_A:3 H -0.270870 0.316816 -0.189679 0.355 Uiso 1 1 calc R U . . .
C36_A:3 C -0.3283(4) 0.3115(5) -0.1613(6) 0.162(7) Uani 1 1 d D U . . .
H36A_A:3 H -0.334107 0.293868 -0.178609 0.227 Uiso 1 1 calc R U . . .
H36B_A:3 H -0.333746 0.334036 -0.171648 0.227 Uiso 1 1 calc R U . . .
H36C_A:3 H -0.345162 0.308003 -0.145196 0.227 Uiso 1 1 calc R U . . .
C37_A:3 C -0.2780(13) 0.3368(5) -0.1166(6) 0.266(16) Uani 1 1 d D U . . .
H37A_A:3 H -0.303594 0.341610 -0.110668 0.373 Uiso 1 1 calc R U . . .
H37B_A:3 H -0.267893 0.357555 -0.125123 0.373 Uiso 1 1 calc R U . . .
H37C_A:3 H -0.258761 0.328871 -0.096764 0.373 Uiso 1 1 calc R U . . .
C38_A:3 C -0.3211(3) 0.1112(4) 0.0298(2) 0.112(5) Uani 1 1 d G U . . .
C39_A:3 C -0.3603(3) 0.1246(5) 0.0241(2) 0.161(9) Uani 1 1 d G U . . .
H39_A:3 H -0.374883 0.128488 0.001944 0.209 Uiso 1 1 calc R U . . .
C40_A:3 C -0.3779(3) 0.1324(5) 0.0515(3) 0.153(8) Uani 1 1 d G U . . .
H40_A:3 H -0.404127 0.141402 0.047660 0.199 Uiso 1 1 calc R U . . .
C41_A:3 C -0.3561(4) 0.1266(4) 0.0846(2) 0.126(6) Uani 1 1 d DG U . . .
C42_A:3 C -0.3168(4) 0.1131(4) 0.09026(19) 0.117(5) Uani 1 1 d G U . . .
H42_A:3 H -0.302297 0.109298 0.112393 0.152 Uiso 1 1 calc R U . . .
C43_A:3 C -0.2993(3) 0.1054(3) 0.0629(3) 0.097(4) Uani 1 1 d G U . . .
H43_A:3 H -0.273052 0.096383 0.066678 0.127 Uiso 1 1 calc R U . . .
C44_A:3 C -0.4012(9) 0.1651(6) 0.1070(6) 0.180(9) Uani 1 1 d D U . . .
H44A_A:3 H -0.425186 0.160991 0.089617 0.252 Uiso 1 1 calc R U . . .
H44B_A:3 H -0.385129 0.183033 0.099710 0.252 Uiso 1 1 calc R U . . .
H44C_A:3 H -0.408915 0.172291 0.127584 0.252 Uiso 1 1 calc R U . . .
C45_A:3 C -0.3473(7) 0.1416(10) 0.1455(5) 0.215(12) Uani 1 1 d D U . . .
H45A_A:3 H -0.361914 0.147953 0.162558 0.301 Uiso 1 1 calc R U . . .
H45B_A:3 H -0.330850 0.160825 0.141274 0.301 Uiso 1 1 calc R U . . .
H45C_A:3 H -0.330042 0.121960 0.153298 0.301 Uiso 1 1 calc R U . . .
C46_A:3 C -0.4019(13) 0.1028(8) 0.1225(9) 0.251(15) Uani 1 1 d D U . . .
H46A_A:3 H -0.387042 0.081412 0.123374 0.351 Uiso 1 1 calc R U . . .
H46B_A:3 H -0.426806 0.101090 0.105501 0.351 Uiso 1 1 calc R U . . .
H46C_A:3 H -0.408188 0.107240 0.144284 0.351 Uiso 1 1 calc R U . . .
C47_A:3 C -0.2723(4) -0.0373(2) -0.0592(3) 0.105(4) Uani 1 1 d G U . . .
C48_A:3 C -0.2896(4) -0.0524(3) -0.0904(2) 0.140(7) Uani 1 1 d G U . . .
H48_A:3 H -0.295229 -0.038736 -0.109989 0.182 Uiso 1 1 calc R U . . .
C49_A:3 C -0.2985(4) -0.0877(3) -0.0924(3) 0.128(6) Uani 1 1 d G U . . .
H49_A:3 H -0.310030 -0.097794 -0.113274 0.167 Uiso 1 1 calc R U . . .
C50_A:3 C -0.2901(5) -0.1081(2) -0.0631(4) 0.160(8) Uani 1 1 d DG U . . .
C51_A:3 C -0.2728(4) -0.0931(3) -0.0319(3) 0.133(6) Uani 1 1 d G U . . .
H51_A:3 H -0.267160 -0.106666 -0.012315 0.173 Uiso 1 1 calc R U . . .
C52_A:3 C -0.2639(4) -0.0577(3) -0.0299(2) 0.130(6) Uani 1 1 d G U . . .
H52_A:3 H -0.252358 -0.047609 -0.009029 0.169 Uiso 1 1 calc R U . . .
C53_A:3 C -0.2887(8) -0.1645(5) -0.0330(5) 0.157(7) Uani 1 1 d D U . . .
H53A_A:3 H -0.259954 -0.163605 -0.023320 0.220 Uiso 1 1 calc R U . . .
H53B_A:3 H -0.297337 -0.188327 -0.035725 0.220 Uiso 1 1 calc R U . . .
H53C_A:3 H -0.303203 -0.152778 -0.018257 0.220 Uiso 1 1 calc R U . . .
C54_A:3 C -0.2693(8) -0.1619(8) -0.0875(6) 0.195(10) Uani 1 1 d D U . . .
H54A_A:3 H -0.269535 -0.147529 -0.107071 0.273 Uiso 1 1 calc R U . . .
H54B_A:3 H -0.278159 -0.184931 -0.094719 0.273 Uiso 1 1 calc R U . . .
H54C_A:3 H -0.242179 -0.162796 -0.073676 0.273 Uiso 1 1 calc R U . . .
C55_A:3 C -0.3412(7) -0.1521(8) -0.0834(7) 0.212(11) Uani 1 1 d D U . . .
H55A_A:3 H -0.357336 -0.148527 -0.066792 0.297 Uiso 1 1 calc R U . . .
H55B_A:3 H -0.345163 -0.175448 -0.092130 0.297 Uiso 1 1 calc R U . . .
H55C_A:3 H -0.349240 -0.135866 -0.101769 0.297 Uiso 1 1 calc R U . . .
N_A:3 N -0.0493(5) 0.0546(7) -0.1846(5) 0.215(9) Uani 1 1 d D U . . .
N1_A:3 N -0.2740(5) 0.0573(4) -0.0321(3) 0.111(4) Uani 1 1 d . U . . .
N2_A:3 N -0.2677(4) 0.1312(4) -0.0423(3) 0.102(3) Uani 1 1 d . U . . .
N3_A:3 N -0.2137(4) 0.1204(4) -0.0898(3) 0.100(3) Uani 1 1 d . U . . .
N4_A:3 N -0.2837(4) 0.3093(3) -0.1432(4) 0.139(5) Uani 1 1 d D U . . .
N5_A:3 N -0.3766(4) 0.1322(4) 0.1136(3) 0.124(4) Uani 1 1 d D U . . .
N6_A:3 N -0.2973(5) -0.1468(3) -0.0673(4) 0.152(5) Uani 1 1 d D U . . .
N7_A:3 N -0.2232(4) 0.0453(4) -0.0788(3) 0.098(3) Uani 1 1 d . U . . .
C_A:4 C 0.1680(15) -0.0863(16) 0.3698(18) 0.50(4) Uani 1 1 d D U . . .
H0A_A:4 H 0.144478 -0.071428 0.365121 0.702 Uiso 1 1 calc R U . . .
H0B_A:4 H 0.175668 -0.090732 0.393840 0.702 Uiso 1 1 calc R U . . .
H0C_A:4 H 0.161685 -0.107909 0.357845 0.702 Uiso 1 1 calc R U . . .
C1_A:4 C 0.2250(19) -0.0637(11) 0.3267(10) 0.42(3) Uani 1 1 d D U . . .
H1A_A:4 H 0.206766 -0.051181 0.309060 0.594 Uiso 1 1 calc R U . . .
H1B_A:4 H 0.229816 -0.086482 0.318633 0.594 Uiso 1 1 calc R U . . .
H1C_A:4 H 0.250293 -0.051343 0.333024 0.594 Uiso 1 1 calc R U . . .
C2_A:4 C 0.2306(13) -0.0982(7) 0.3722(14) 0.33(2) Uani 1 1 d D U . . .
H2A_A:4 H 0.258430 -0.095431 0.370254 0.463 Uiso 1 1 calc R U . . .
H2B_A:4 H 0.219453 -0.118808 0.360101 0.463 Uiso 1 1 calc R U . . .
H2C_A:4 H 0.229612 -0.100411 0.395727 0.463 Uiso 1 1 calc R U . . .
C3_A:4 C 0.2224(4) -0.0334(3) 0.3747(3) 0.142(6) Uani 1 1 d DG U . . .
C4_A:4 C 0.2616(4) -0.0302(3) 0.3946(4) 0.154(7) Uani 1 1 d DG U . . .
H4_A:4 H 0.279778 -0.048719 0.396226 0.201 Uiso 1 1 calc R U . . .
C5_A:4 C 0.2737(3) 0.0006(4) 0.4120(4) 0.173(9) Uani 1 1 d DG U . . .
H5_A:4 H 0.299898 0.002691 0.425312 0.225 Uiso 1 1 calc R U . . .
C6_A:4 C 0.2465(4) 0.0282(3) 0.4096(3) 0.116(5) Uani 1 1 d G U . . .
C7_A:4 C 0.2073(3) 0.0251(3) 0.3897(3) 0.127(6) Uani 1 1 d DG U . . .
H7_A:4 H 0.189168 0.043603 0.388092 0.165 Uiso 1 1 calc R U . . .
C8_A:4 C 0.1953(3) -0.0057(3) 0.3723(3) 0.138(7) Uani 1 1 d DG U . . .
H8_A:4 H 0.169046 -0.007807 0.359006 0.179 Uiso 1 1 calc R U . . .
C9_A:4 C 0.2549(6) 0.0659(5) 0.4212(4) 0.107(4) Uani 1 1 d . U . . .
C10_A:4 C 0.2375(5) 0.0771(5) 0.4477(4) 0.101(4) Uani 1 1 d . U . . .
C11_A:4 C 0.2162(5) 0.0553(5) 0.4680(5) 0.105(4) Uani 1 1 d . U . . .
H11_A:4 H 0.211426 0.031516 0.464752 0.137 Uiso 1 1 calc R U . . .
C12_A:4 C 0.2046(4) 0.0747(5) 0.4920(4) 0.098(4) Uani 1 1 d . U . . .
H12_A:4 H 0.192456 0.067082 0.509352 0.127 Uiso 1 1 calc R U . . .
C13_A:4 C 0.2147(6) 0.1088(5) 0.4854(4) 0.106(4) Uani 1 1 d . U . . .
C14_A:4 C 0.1991(5) 0.1384(5) 0.5012(4) 0.097(4) Uani 1 1 d . U . . .
C15_A:4 C 0.2044(5) 0.1728(5) 0.4910(4) 0.103(4) Uani 1 1 d . U . . .
C16_A:4 C 0.1818(5) 0.2027(5) 0.4996(4) 0.109(4) Uani 1 1 d . U . . .
H16_A:4 H 0.163826 0.202575 0.514233 0.142 Uiso 1 1 calc R U . . .
C17_A:4 C 0.1910(5) 0.2292(4) 0.4835(4) 0.105(5) Uani 1 1 d . U . . .
H17_A:4 H 0.179706 0.251153 0.484781 0.137 Uiso 1 1 calc R U . . .
C18_A:4 C 0.2203(6) 0.2218(5) 0.4634(4) 0.105(4) Uani 1 1 d . U . . .
C19_A:4 C 0.2366(5) 0.2416(5) 0.4430(4) 0.100(4) Uani 1 1 d . U . . .
C20_A:4 C 0.2690(5) 0.2316(5) 0.4271(4) 0.098(4) Uani 1 1 d . U . . .
C21_A:4 C 0.2948(5) 0.2530(5) 0.4119(4) 0.108(5) Uani 1 1 d . U . . .
H21_A:4 H 0.294666 0.277246 0.411881 0.141 Uiso 1 1 calc R U . . .
C22_A:4 C 0.3186(6) 0.2338(5) 0.3983(4) 0.110(4) Uani 1 1 d . U . . .
H22_A:4 H 0.338691 0.240898 0.387117 0.143 Uiso 1 1 calc R U . . .
C23_A:4 C 0.3063(5) 0.1977(5) 0.4046(4) 0.099(4) Uani 1 1 d . U . . .
C24_A:4 C 0.3259(5) 0.1683(5) 0.3902(4) 0.109(4) Uani 1 1 d . U . . .
C25_A:4 C 0.3122(5) 0.1341(5) 0.3937(4) 0.101(4) Uani 1 1 d . U . . .
C26_A:4 C 0.3254(5) 0.1049(5) 0.3780(4) 0.107(4) Uani 1 1 d . U . . .
H26_A:4 H 0.345673 0.104998 0.365465 0.139 Uiso 1 1 calc R U . . .
C27_A:4 C 0.3029(5) 0.0748(5) 0.3843(4) 0.107(4) Uani 1 1 d . U . . .
H27_A:4 H 0.304222 0.052461 0.375714 0.139 Uiso 1 1 calc R U . . .
C28_A:4 C 0.2777(5) 0.0868(5) 0.4066(4) 0.103(4) Uani 1 1 d . U . . .
C29_A:4 C 0.3567(3) 0.1745(4) 0.3691(3) 0.117(5) Uani 1 1 d G U . . .
C30_A:4 C 0.3963(4) 0.1838(5) 0.3846(3) 0.135(7) Uani 1 1 d G U . . .
H30_A:4 H 0.403170 0.188044 0.407861 0.175 Uiso 1 1 calc R U . . .
C31_A:4 C 0.4257(3) 0.1869(5) 0.3652(4) 0.188(11) Uani 1 1 d G U . . .
H31_A:4 H 0.452199 0.193154 0.375515 0.245 Uiso 1 1 calc R U . . .
C32_A:4 C 0.4154(4) 0.1806(5) 0.3303(4) 0.164(7) Uani 1 1 d DG U . . .
C33_A:4 C 0.3758(5) 0.1713(4) 0.3149(2) 0.160(8) Uani 1 1 d G U . . .
H33_A:4 H 0.368884 0.167048 0.291557 0.208 Uiso 1 1 calc R U . . .
C34_A:4 C 0.3464(3) 0.1682(4) 0.3342(3) 0.126(6) Uani 1 1 d G U . . .
H34_A:4 H 0.319855 0.161938 0.323903 0.164 Uiso 1 1 calc R U . . .
C35_A:4 C 0.4472(13) 0.1499(9) 0.2909(13) 0.37(3) Uani 1 1 d D U . . .
H35A_A:4 H 0.443069 0.130475 0.304743 0.521 Uiso 1 1 calc R U . . .
H35B_A:4 H 0.472443 0.147024 0.283727 0.521 Uiso 1 1 calc R U . . .
H35C_A:4 H 0.425155 0.151084 0.271196 0.521 Uiso 1 1 calc R U . . .
C36_A:4 C 0.4481(14) 0.2187(9) 0.2971(16) 0.37(3) Uani 1 1 d D U . . .
H36A_A:4 H 0.427196 0.220513 0.276718 0.514 Uiso 1 1 calc R U . . .
H36B_A:4 H 0.474075 0.223832 0.292028 0.514 Uiso 1 1 calc R U . . .
H36C_A:4 H 0.442691 0.235048 0.313679 0.514 Uiso 1 1 calc R U . . .
C37_A:4 C 0.4904(8) 0.1876(13) 0.3331(9) 0.33(2) Uani 1 1 d D U . . .
H37A_A:4 H 0.510467 0.184620 0.319662 0.466 Uiso 1 1 calc R U . . .
H37B_A:4 H 0.494729 0.170635 0.351082 0.466 Uiso 1 1 calc R U . . .
H37C_A:4 H 0.492666 0.210555 0.342777 0.466 Uiso 1 1 calc R U . . .
C38_A:4 C 0.2262(3) 0.2793(2) 0.4424(3) 0.097(4) Uani 1 1 d G U . . .
C39_A:4 C 0.2103(3) 0.2936(3) 0.4105(2) 0.102(4) Uani 1 1 d G U . . .
H39_A:4 H 0.205137 0.279491 0.391300 0.133 Uiso 1 1 calc R U . . .
C40_A:4 C 0.2023(3) 0.3291(3) 0.4074(2) 0.131(6) Uani 1 1 d G U . . .
H40_A:4 H 0.191725 0.338723 0.386118 0.170 Uiso 1 1 calc R U . . .
C41_A:4 C 0.2101(4) 0.3502(2) 0.4362(3) 0.110(4) Uani 1 1 d DG U . . .
C42_A:4 C 0.2259(4) 0.3359(3) 0.4680(2) 0.118(5) Uani 1 1 d G U . . .
H42_A:4 H 0.231123 0.350011 0.487225 0.154 Uiso 1 1 calc R U . . .
C43_A:4 C 0.2340(3) 0.3004(3) 0.4711(2) 0.102(4) Uani 1 1 d G U . . .
H43_A:4 H 0.244536 0.290779 0.492408 0.133 Uiso 1 1 calc R U . . .
C44_A:4 C 0.1558(6) 0.3936(6) 0.4172(8) 0.187(9) Uani 1 1 d D U . . .
H44A_A:4 H 0.150958 0.390517 0.392977 0.262 Uiso 1 1 calc R U . . .
H44B_A:4 H 0.148039 0.416679 0.422257 0.262 Uiso 1 1 calc R U . . .
H44C_A:4 H 0.140114 0.376899 0.426656 0.262 Uiso 1 1 calc R U . . .
C45_A:4 C 0.2282(7) 0.4032(5) 0.4110(6) 0.161(8) Uani 1 1 d D U . . .
H45A_A:4 H 0.255441 0.404982 0.424421 0.225 Uiso 1 1 calc R U . . .
H45B_A:4 H 0.218606 0.425910 0.403019 0.225 Uiso 1 1 calc R U . . .
H45C_A:4 H 0.227993 0.388237 0.391840 0.225 Uiso 1 1 calc R U . . .
C46_A:4 C 0.2069(9) 0.4068(6) 0.4661(6) 0.177(8) Uani 1 1 d D U . . .
H46A_A:4 H 0.191824 0.395154 0.480505 0.247 Uiso 1 1 calc R U . . .
H46B_A:4 H 0.197599 0.430368 0.462429 0.247 Uiso 1 1 calc R U . . .
H46C_A:4 H 0.235376 0.406640 0.476752 0.247 Uiso 1 1 calc R U . . .
C47_A:4 C 0.1795(3) 0.1328(4) 0.5299(2) 0.106(4) Uani 1 1 d G U . . .
C48_A:4 C 0.1390(3) 0.1225(4) 0.5239(2) 0.141(7) Uani 1 1 d G U . . .
H48_A:4 H 0.124254 0.119547 0.501668 0.184 Uiso 1 1 calc R U . . .
C49_A:4 C 0.1204(3) 0.1165(4) 0.5511(3) 0.156(8) Uani 1 1 d G U . . .
H49_A:4 H 0.093311 0.109623 0.547018 0.203 Uiso 1 1 calc R U . . .
C50_A:4 C 0.1425(4) 0.1209(3) 0.5843(2) 0.102(4) Uani 1 1 d DG U . . .
C51_A:4 C 0.1830(3) 0.1313(4) 0.59032(19) 0.118(5) Uani 1 1 d G U . . .
H51_A:4 H 0.197766 0.134188 0.612543 0.154 Uiso 1 1 calc R U . . .
C52_A:4 C 0.2016(3) 0.1372(4) 0.5631(3) 0.119(6) Uani 1 1 d G U . . .
H52_A:4 H 0.228710 0.144112 0.567194 0.154 Uiso 1 1 calc R U . . .
C53_A:4 C 0.0907(8) 0.1391(6) 0.6128(7) 0.181(9) Uani 1 1 d D U . . .
H53A_A:4 H 0.096799 0.159480 0.601067 0.254 Uiso 1 1 calc R U . . .
H53B_A:4 H 0.089998 0.144975 0.635826 0.254 Uiso 1 1 calc R U . . .
H53C_A:4 H 0.064624 0.130025 0.601447 0.254 Uiso 1 1 calc R U . . .
C54_A:4 C 0.1504(8) 0.1187(13) 0.6459(4) 0.247(16) Uani 1 1 d D U . . .
H54A_A:4 H 0.175302 0.106060 0.647092 0.345 Uiso 1 1 calc R U . . .
H54B_A:4 H 0.137769 0.111244 0.663861 0.345 Uiso 1 1 calc R U . . .
H54C_A:4 H 0.156298 0.143189 0.648264 0.345 Uiso 1 1 calc R U . . .
C55_A:4 C 0.1010(11) 0.0785(6) 0.6089(6) 0.218(13) Uani 1 1 d D U . . .
H55A_A:4 H 0.091072 0.073530 0.585190 0.305 Uiso 1 1 calc R U . . .
H55B_A:4 H 0.078411 0.079644 0.620003 0.305 Uiso 1 1 calc R U . . .
H55C_A:4 H 0.119297 0.060403 0.619148 0.305 Uiso 1 1 calc R U . . .
N_A:4 N 0.2062(6) -0.0670(4) 0.3571(6) 0.228(9) Uani 1 1 d D U . . .
N1_A:4 N 0.2259(4) 0.1850(4) 0.4687(3) 0.095(3) Uani 1 1 d . U . . .
N2_A:4 N 0.2776(4) 0.1951(4) 0.4212(3) 0.096(3) Uani 1 1 d . U . . .
N3_A:4 N 0.2841(4) 0.1231(4) 0.4112(3) 0.102(3) Uani 1 1 d . U . . .
N4_A:4 N 0.4486(7) 0.1828(6) 0.3110(6) 0.219(10) Uani 1 1 d D U . . .
N5_A:4 N 0.2006(5) 0.3882(3) 0.4325(4) 0.151(5) Uani 1 1 d D U . . .
N6_A:4 N 0.1227(4) 0.1122(4) 0.6127(3) 0.129(4) Uani 1 1 d D U . . .
N7_A:4 N 0.2332(4) 0.1120(4) 0.4583(3) 0.100(3) Uani 1 1 d . U . . .
C_A:5 C -0.0226(6) -0.1834(5) 0.4401(5) 0.154(7) Uani 1 1 d D U . . .
H0A_A:5 H -0.044922 -0.180320 0.451213 0.216 Uiso 1 1 calc R U . . .
H0B_A:5 H 0.001837 -0.188100 0.456804 0.216 Uiso 1 1 calc R U . . .
H0C_A:5 H -0.028372 -0.202573 0.424478 0.216 Uiso 1 1 calc R U . . .
C1_A:5 C 0.0180(6) -0.1563(10) 0.4043(7) 0.198(11) Uani 1 1 d D U . . .
H1A_A:5 H 0.012827 -0.176514 0.389955 0.277 Uiso 1 1 calc R U . . .
H1B_A:5 H 0.042304 -0.159918 0.421562 0.277 Uiso 1 1 calc R U . . .
H1C_A:5 H 0.021622 -0.136407 0.390789 0.277 Uiso 1 1 calc R U . . .
C2_A:5 C -0.0140(7) -0.1233(5) 0.4481(5) 0.167(8) Uani 1 1 d D U . . .
H2A_A:5 H -0.013703 -0.100510 0.438366 0.234 Uiso 1 1 calc R U . . .
H2B_A:5 H 0.010566 -0.126863 0.464989 0.234 Uiso 1 1 calc R U . . .
H2C_A:5 H -0.037103 -0.125357 0.458429 0.234 Uiso 1 1 calc R U . . .
C3_A:5 C -0.0582(3) -0.1486(3) 0.3963(3) 0.138(6) Uani 1 1 d DG U . . .
C4_A:5 C -0.0824(3) -0.1191(3) 0.3955(3) 0.136(6) Uani 1 1 d DG U . . .
H4_A:5 H -0.074715 -0.101596 0.411555 0.176 Uiso 1 1 calc R U . . .
C5_A:5 C -0.1181(3) -0.1158(3) 0.3706(3) 0.132(6) Uani 1 1 d DG U . . .
H5_A:5 H -0.134260 -0.096077 0.370101 0.171 Uiso 1 1 calc R U . . .
C6_A:5 C -0.1296(3) -0.1420(3) 0.3466(3) 0.117(5) Uani 1 1 d G U . . .
C7_A:5 C -0.1054(3) -0.1714(3) 0.3474(3) 0.124(5) Uani 1 1 d DG U . . .
H7_A:5 H -0.113077 -0.188930 0.331309 0.161 Uiso 1 1 calc R U . . .
C8_A:5 C -0.0697(3) -0.1747(3) 0.3722(3) 0.131(6) Uani 1 1 d DG U . . .
H8_A:5 H -0.053531 -0.194450 0.372763 0.171 Uiso 1 1 calc R U . . .
C9_A:5 C -0.1672(5) -0.1374(5) 0.3162(4) 0.112(5) Uani 1 1 d . U . . .
C10_A:5 C -0.2008(6) -0.1601(5) 0.3182(4) 0.111(5) Uani 1 1 d . U . . .
C11_A:5 C -0.2031(5) -0.1852(5) 0.3426(5) 0.111(5) Uani 1 1 d . U . . .
H11_A:5 H -0.182903 -0.190889 0.361581 0.144 Uiso 1 1 calc R U . . .
C12_A:5 C -0.2408(6) -0.1999(5) 0.3334(5) 0.125(6) Uani 1 1 d . U . . .
H12_A:5 H -0.251884 -0.216407 0.345609 0.162 Uiso 1 1 calc R U . . .
C13_A:5 C -0.2602(5) -0.1848(4) 0.3009(4) 0.101(4) Uani 1 1 d . U . . .
C14_A:5 C -0.3000(6) -0.1923(5) 0.2834(4) 0.110(5) Uani 1 1 d . U . . .
C15_A:5 C -0.3203(5) -0.1772(5) 0.2543(5) 0.110(5) Uani 1 1 d . U . . .
C16_A:5 C -0.3615(6) -0.1855(5) 0.2369(5) 0.129(6) Uani 1 1 d . U . . .
H16_A:5 H -0.378208 -0.202421 0.243159 0.167 Uiso 1 1 calc R U . . .
C17_A:5 C -0.3711(6) -0.1644(5) 0.2102(4) 0.114(5) Uani 1 1 d . U . . .
H17_A:5 H -0.396312 -0.163090 0.195217 0.148 Uiso 1 1 calc R U . . .
C18_A:5 C -0.3349(5) -0.1435(5) 0.2085(4) 0.104(5) Uani 1 1 d . U . . .
C19_A:5 C -0.3323(5) -0.1200(5) 0.1816(4) 0.106(4) Uani 1 1 d . U . . .
C20_A:5 C -0.3013(5) -0.0995(5) 0.1810(4) 0.107(5) Uani 1 1 d . U . . .
C21_A:5 C -0.2959(6) -0.0721(6) 0.1560(4) 0.125(7) Uani 1 1 d . U . . .
H21_A:5 H -0.314831 -0.066885 0.136087 0.163 Uiso 1 1 calc R U . . .
C22_A:5 C -0.2601(5) -0.0561(5) 0.1663(4) 0.099(4) Uani 1 1 d . U . . .
H22_A:5 H -0.250974 -0.037255 0.155475 0.128 Uiso 1 1 calc R U . . .
C23_A:5 C -0.2383(6) -0.0724(5) 0.1963(4) 0.110(5) Uani 1 1 d . U . . .
C24_A:5 C -0.1995(5) -0.0655(5) 0.2151(4) 0.104(4) Uani 1 1 d . U . . .
C25_A:5 C -0.1799(5) -0.0820(5) 0.2466(4) 0.108(5) Uani 1 1 d . U . . .
C26_A:5 C -0.1384(5) -0.0741(5) 0.2620(4) 0.113(5) Uani 1 1 d . U . . .
H26_A:5 H -0.120727 -0.059761 0.253416 0.147 Uiso 1 1 calc R U . . .
C27_A:5 C -0.1300(6) -0.0923(6) 0.2925(4) 0.124(6) Uani 1 1 d . U . . .
H27_A:5 H -0.106448 -0.091110 0.309637 0.161 Uiso 1 1 calc R U . . .
C28_A:5 C -0.1649(5) -0.1131(5) 0.2920(4) 0.114(6) Uani 1 1 d . U . . .
C29_A:5 C -0.1770(3) -0.0365(3) 0.2018(3) 0.107(4) Uani 1 1 d G U . . .
C30_A:5 C -0.1754(3) -0.0035(3) 0.2162(2) 0.118(5) Uani 1 1 d G U . . .
H30_A:5 H -0.186990 0.000449 0.234806 0.153 Uiso 1 1 calc R U . . .
C31_A:5 C -0.1564(3) 0.0235(2) 0.2027(3) 0.106(4) Uani 1 1 d G U . . .
H31_A:5 H -0.155269 0.045618 0.212356 0.137 Uiso 1 1 calc R U . . .
C32_A:5 C -0.1390(3) 0.0176(3) 0.1749(3) 0.103(4) Uani 1 1 d DG U . . .
C33_A:5 C -0.1407(3) -0.0154(3) 0.1605(2) 0.101(4) Uani 1 1 d G U . . .
H33_A:5 H -0.129034 -0.019405 0.141867 0.132 Uiso 1 1 calc R U . . .
C34_A:5 C -0.1597(4) -0.0425(2) 0.1739(3) 0.108(5) Uani 1 1 d G U . . .
H34_A:5 H -0.160755 -0.064574 0.164316 0.141 Uiso 1 1 calc R U . . .
C35_A:5 C -0.1188(6) 0.0794(4) 0.1750(4) 0.122(5) Uani 1 1 d D U . . .
H35A_A:5 H -0.145479 0.087492 0.176237 0.170 Uiso 1 1 calc R U . . .
H35B_A:5 H -0.105911 0.096237 0.163255 0.170 Uiso 1 1 calc R U . . .
H35C_A:5 H -0.102748 0.076155 0.197652 0.170 Uiso 1 1 calc R U . . .
C36_A:5 C -0.0800(4) 0.0361(5) 0.1540(4) 0.113(5) Uani 1 1 d D U . . .
H36A_A:5 H -0.063705 0.032618 0.176530 0.158 Uiso 1 1 calc R U . . .
H36B_A:5 H -0.068546 0.054425 0.142952 0.158 Uiso 1 1 calc R U . . .
H36C_A:5 H -0.080656 0.014947 0.141163 0.158 Uiso 1 1 calc R U . . .
C37_A:5 C -0.1489(5) 0.0511(5) 0.1211(3) 0.107(5) Uani 1 1 d D U . . .
H37A_A:5 H -0.156109 0.028961 0.110480 0.150 Uiso 1 1 calc R U . . .
H37B_A:5 H -0.134208 0.064513 0.107599 0.150 Uiso 1 1 calc R U . . .
H37C_A:5 H -0.173243 0.063389 0.122941 0.150 Uiso 1 1 calc R U . . .
C38_A:5 C -0.3701(3) -0.1161(3) 0.1544(3) 0.106(4) Uani 1 1 d G U . . .
C39_A:5 C -0.3812(3) -0.1424(3) 0.1305(3) 0.127(6) Uani 1 1 d G U . . .
H39_A:5 H -0.365261 -0.162366 0.131664 0.165 Uiso 1 1 calc R U . . .
C40_A:5 C -0.4162(4) -0.1391(3) 0.1050(3) 0.152(8) Uani 1 1 d G U . . .
H40_A:5 H -0.423669 -0.156738 0.089011 0.197 Uiso 1 1 calc R U . . .
C41_A:5 C -0.4401(3) -0.1093(3) 0.1033(3) 0.116(5) Uani 1 1 d DG U . . .
C42_A:5 C -0.4290(3) -0.0829(3) 0.1271(3) 0.120(5) Uani 1 1 d G U . . .
H42_A:5 H -0.444936 -0.062995 0.125946 0.156 Uiso 1 1 calc R U . . .
C43_A:5 C -0.3940(3) -0.0863(3) 0.1526(3) 0.117(5) Uani 1 1 d G U . . .
H43_A:5 H -0.386528 -0.068623 0.168600 0.152 Uiso 1 1 calc R U . . .
C44_A:5 C -0.4871(7) -0.1341(6) 0.0514(5) 0.173(8) Uani 1 1 d D U . . .
H44A_A:5 H -0.463099 -0.138704 0.042859 0.242 Uiso 1 1 calc R U . . .
H44B_A:5 H -0.509078 -0.127757 0.032910 0.242 Uiso 1 1 calc R U . . .
H44C_A:5 H -0.494386 -0.154501 0.062463 0.242 Uiso 1 1 calc R U . . .
C45_A:5 C -0.4794(7) -0.0707(5) 0.0578(6) 0.167(9) Uani 1 1 d D U . . .
H45A_A:5 H -0.487106 -0.052215 0.071211 0.234 Uiso 1 1 calc R U . . .
H45B_A:5 H -0.498765 -0.072202 0.036478 0.234 Uiso 1 1 calc R U . . .
H45C_A:5 H -0.452821 -0.066061 0.053746 0.234 Uiso 1 1 calc R U . . .
C46_A:5 C -0.5125(5) -0.1042(7) 0.0959(5) 0.150(7) Uani 1 1 d D U . . .
H46A_A:5 H -0.509588 -0.123744 0.111051 0.210 Uiso 1 1 calc R U . . .
H46B_A:5 H -0.538353 -0.105552 0.080016 0.210 Uiso 1 1 calc R U . . .
H46C_A:5 H -0.511261 -0.083010 0.108746 0.210 Uiso 1 1 calc R U . . .
C47_A:5 C -0.3228(3) -0.2205(3) 0.2981(3) 0.102(4) Uani 1 1 d G U . . .
C48_A:5 C -0.3241(3) -0.2541(3) 0.2850(2) 0.103(4) Uani 1 1 d G U . . .
H48_A:5 H -0.312932 -0.258700 0.266243 0.134 Uiso 1 1 calc R U . . .
C49_A:5 C -0.3421(4) -0.2807(2) 0.2999(3) 0.108(5) Uani 1 1 d G U . . .
H49_A:5 H -0.342957 -0.303196 0.291129 0.141 Uiso 1 1 calc R U . . .
C50_A:5 C -0.3587(3) -0.2738(3) 0.3280(3) 0.099(4) Uani 1 1 d DG U . . .
C51_A:5 C -0.3574(4) -0.2403(3) 0.3411(3) 0.132(6) Uani 1 1 d G U . . .
H51_A:5 H -0.368584 -0.235680 0.359843 0.171 Uiso 1 1 calc R U . . .
C52_A:5 C -0.3394(4) -0.2136(2) 0.3262(3) 0.121(5) Uani 1 1 d G U . . .
H52_A:5 H -0.338559 -0.191184 0.334957 0.157 Uiso 1 1 calc R U . . .
C53_A:5 C -0.4200(4) -0.2932(5) 0.3486(4) 0.119(5) Uani 1 1 d D U . . .
H53A_A:5 H -0.418786 -0.271548 0.360781 0.166 Uiso 1 1 calc R U . . .
H53B_A:5 H -0.430086 -0.311116 0.361232 0.166 Uiso 1 1 calc R U . . .
H53C_A:5 H -0.437968 -0.290725 0.326665 0.166 Uiso 1 1 calc R U . . .
C54_A:5 C -0.3501(5) -0.3088(5) 0.3785(3) 0.110(5) Uani 1 1 d D U . . .
H54A_A:5 H -0.322379 -0.309346 0.375862 0.154 Uiso 1 1 calc R U . . .
H54B_A:5 H -0.356622 -0.330689 0.387609 0.154 Uiso 1 1 calc R U . . .
H54C_A:5 H -0.353286 -0.290400 0.393815 0.154 Uiso 1 1 calc R U . . .
C55_A:5 C -0.3782(6) -0.3358(4) 0.3245(4) 0.120(5) Uani 1 1 d D U . . .
H55A_A:5 H -0.392672 -0.332269 0.301366 0.168 Uiso 1 1 calc R U . . .
H55B_A:5 H -0.391335 -0.353918 0.334621 0.168 Uiso 1 1 calc R U . . .
H55C_A:5 H -0.350649 -0.342530 0.324731 0.168 Uiso 1 1 calc R U . . .
N_A:5 N -0.0170(4) -0.1502(4) 0.4206(3) 0.153(5) Uani 1 1 d D U . . .
N1_A:5 N -0.3043(4) -0.1523(4) 0.2364(4) 0.113(4) Uani 1 1 d . U . . .
N2_A:5 N -0.2639(4) -0.0982(4) 0.2060(3) 0.103(4) Uani 1 1 d . U . . .
N3_A:5 N -0.1947(4) -0.1065(4) 0.2649(3) 0.104(4) Uani 1 1 d . U . . .
N4_A:5 N -0.1224(4) 0.0457(3) 0.1564(3) 0.107(3) Uani 1 1 d D U . . .
N5_A:5 N -0.4787(3) -0.1045(4) 0.0767(3) 0.128(4) Uani 1 1 d D U . . .
N6_A:5 N -0.3783(3) -0.3027(3) 0.3443(3) 0.103(3) Uani 1 1 d D U . . .
N7_A:5 N -0.2352(4) -0.1604(4) 0.2944(4) 0.116(4) Uani 1 1 d . U . . .
C_A:6 C -0.6799(8) -0.0377(8) -0.4018(10) 0.292(18) Uani 1 1 d D U . . .
H0A_A:6 H -0.678925 -0.018230 -0.416569 0.409 Uiso 1 1 calc R U . . .
H0B_A:6 H -0.696428 -0.031891 -0.385923 0.409 Uiso 1 1 calc R U . . .
H0C_A:6 H -0.691449 -0.057424 -0.415142 0.409 Uiso 1 1 calc R U . . .
C1_A:6 C -0.6135(9) -0.0510(8) -0.4102(7) 0.219(10) Uani 1 1 d D U . . .
H1A_A:6 H -0.584971 -0.048301 -0.400534 0.307 Uiso 1 1 calc R U . . .
H1B_A:6 H -0.622021 -0.033713 -0.427539 0.307 Uiso 1 1 calc R U . . .
H1C_A:6 H -0.618518 -0.073766 -0.419988 0.307 Uiso 1 1 calc R U . . .
C2_A:6 C -0.6348(12) -0.0833(5) -0.3712(8) 0.222(12) Uani 1 1 d D U . . .
H2A_A:6 H -0.607423 -0.091596 -0.368959 0.311 Uiso 1 1 calc R U . . .
H2B_A:6 H -0.652999 -0.097250 -0.387594 0.311 Uiso 1 1 calc R U . . .
H2C_A:6 H -0.642394 -0.084891 -0.349553 0.311 Uiso 1 1 calc R U . . .
C3_A:6 C -0.6205(4) -0.0173(3) -0.3592(3) 0.159(8) Uani 1 1 d DG U . . .
C4_A:6 C -0.5840(4) -0.0218(3) -0.3356(4) 0.160(9) Uani 1 1 d DG U . . .
H4_A:6 H -0.570613 -0.043070 -0.333855 0.208 Uiso 1 1 calc R U . . .
C5_A:6 C -0.5676(3) 0.0057(3) -0.3144(3) 0.165(9) Uani 1 1 d DG U . . .
H5_A:6 H -0.543187 0.002702 -0.298621 0.215 Uiso 1 1 calc R U . . .
C6_A:6 C -0.5877(4) 0.0375(3) -0.3170(3) 0.116(5) Uani 1 1 d G U . . .
C7_A:6 C -0.6242(4) 0.0419(3) -0.3406(3) 0.131(6) Uani 1 1 d DG U . . .
H7_A:6 H -0.637604 0.063238 -0.342317 0.170 Uiso 1 1 calc R U . . .
C8_A:6 C -0.6406(3) 0.0145(3) -0.3617(3) 0.132(6) Uani 1 1 d DG U . . .
H8_A:6 H -0.665031 0.017467 -0.377550 0.172 Uiso 1 1 calc R U . . .
C9_A:6 C -0.5712(6) 0.0670(5) -0.2950(5) 0.121(4) Uani 1 1 d . U . . .
C10_A:6 C -0.5944(6) 0.0816(6) -0.2731(5) 0.117(4) Uani 1 1 d . U . . .
C11_A:6 C -0.6237(6) 0.0607(6) -0.2622(4) 0.124(5) Uani 1 1 d . U . . .
H11_A:6 H -0.631881 0.038217 -0.269009 0.162 Uiso 1 1 calc R U . . .
C12_A:6 C -0.6364(6) 0.0798(6) -0.2411(5) 0.135(5) Uani 1 1 d . U . . .
H12_A:6 H -0.655621 0.073216 -0.228830 0.176 Uiso 1 1 calc R U . . .
C13_A:6 C -0.6161(6) 0.1140(7) -0.2386(6) 0.125(5) Uani 1 1 d . U . . .
C14_A:6 C -0.6247(6) 0.1407(6) -0.2212(5) 0.124(4) Uani 1 1 d . U . . .
C15_A:6 C -0.6047(7) 0.1742(7) -0.2203(5) 0.126(5) Uani 1 1 d . U . . .
C16_A:6 C -0.6189(6) 0.2085(6) -0.2047(4) 0.132(5) Uani 1 1 d . U . . .
H16_A:6 H -0.638895 0.210578 -0.192060 0.172 Uiso 1 1 calc R U . . .
C17_A:6 C -0.5957(5) 0.2344(5) -0.2136(5) 0.128(5) Uani 1 1 d . U . . .
H17_A:6 H -0.597994 0.257922 -0.208922 0.166 Uiso 1 1 calc R U . . .
C18_A:6 C -0.5678(6) 0.2200(6) -0.2309(5) 0.117(5) Uani 1 1 d . U . . .
C19_A:6 C -0.5379(7) 0.2377(6) -0.2455(5) 0.123(4) Uani 1 1 d . U . . .
C20_A:6 C -0.5106(6) 0.2226(6) -0.2626(5) 0.115(5) Uani 1 1 d . U . . .
C21_A:6 C -0.4790(6) 0.2397(5) -0.2736(4) 0.120(5) Uani 1 1 d . U . . .
H21_A:6 H -0.473275 0.263362 -0.271497 0.156 Uiso 1 1 calc R U . . .
C22_A:6 C -0.4585(6) 0.2160(6) -0.2876(5) 0.126(5) Uani 1 1 d . U . . .
H22_A:6 H -0.436959 0.220326 -0.298129 0.163 Uiso 1 1 calc R U . . .
C23_A:6 C -0.4747(6) 0.1853(6) -0.2836(4) 0.110(4) Uani 1 1 d . U . . .
C24_A:6 C -0.4651(6) 0.1521(6) -0.2970(5) 0.117(4) Uani 1 1 d . U . . .
C25_A:6 C -0.4848(6) 0.1201(6) -0.2994(5) 0.122(5) Uani 1 1 d . U . . .
C26_A:6 C -0.4748(5) 0.0908(5) -0.3172(4) 0.117(5) Uani 1 1 d . U . . .
H26_A:6 H -0.451171 0.088337 -0.325430 0.152 Uiso 1 1 calc R U . . .
C27_A:6 C -0.5044(5) 0.0674(5) -0.3204(4) 0.124(5) Uani 1 1 d . U . . .
H27_A:6 H -0.506905 0.046614 -0.332590 0.161 Uiso 1 1 calc R U . . .
C28_A:6 C -0.5330(7) 0.0822(6) -0.2997(5) 0.120(5) Uani 1 1 d . U . . .
C29_A:6 C -0.4227(3) 0.1519(4) -0.3071(3) 0.126(5) Uani 1 1 d G U . . .
C30_A:6 C -0.3865(4) 0.1532(4) -0.2828(2) 0.124(6) Uani 1 1 d G U . . .
H30_A:6 H -0.386820 0.151757 -0.259749 0.162 Uiso 1 1 calc R U . . .
C31_A:6 C -0.3496(3) 0.1568(4) -0.2928(3) 0.126(6) Uani 1 1 d G U . . .
H31_A:6 H -0.325329 0.157668 -0.276461 0.163 Uiso 1 1 calc R U . . .
C32_A:6 C -0.3491(3) 0.1590(4) -0.3271(3) 0.135(6) Uani 1 1 d DG U . . .
C33_A:6 C -0.3853(4) 0.1577(4) -0.3515(2) 0.146(7) Uani 1 1 d G U . . .
H33_A:6 H -0.384978 0.159177 -0.374512 0.189 Uiso 1 1 calc R U . . .
C34_A:6 C -0.4222(3) 0.1541(4) -0.3415(3) 0.126(5) Uani 1 1 d G U . . .
H34_A:6 H -0.446469 0.153266 -0.357800 0.164 Uiso 1 1 calc R U . . .
C35_A:6 C -0.3054(10) 0.1389(11) -0.3646(9) 0.265(16) Uani 1 1 d D U . . .
H35A_A:6 H -0.310793 0.115899 -0.357342 0.371 Uiso 1 1 calc R U . . .
H35B_A:6 H -0.278337 0.139817 -0.368649 0.371 Uiso 1 1 calc R U . . .
H35C_A:6 H -0.324719 0.144454 -0.385290 0.371 Uiso 1 1 calc R U . . .
C36_A:6 C -0.3056(12) 0.2022(6) -0.3461(13) 0.277(18) Uani 1 1 d D U . . .
H36A_A:6 H -0.315503 0.216324 -0.330013 0.388 Uiso 1 1 calc R U . . .
H36B_A:6 H -0.321279 0.206690 -0.368631 0.388 Uiso 1 1 calc R U . . .
H36C_A:6 H -0.277465 0.207650 -0.345169 0.388 Uiso 1 1 calc R U . . .
C37_A:6 C -0.2740(6) 0.1538(12) -0.3096(7) 0.244(15) Uani 1 1 d D U . . .
H37A_A:6 H -0.270765 0.170276 -0.291278 0.342 Uiso 1 1 calc R U . . .
H37B_A:6 H -0.249513 0.153281 -0.318310 0.342 Uiso 1 1 calc R U . . .
H37C_A:6 H -0.279044 0.131135 -0.301518 0.342 Uiso 1 1 calc R U . . .
C38_A:6 C -0.5363(4) 0.2766(2) -0.2410(3) 0.115(4) Uani 1 1 d G U . . .
C39_A:6 C -0.5482(4) 0.2978(3) -0.2695(2) 0.127(6) Uani 1 1 d G U . . .
H39_A:6 H -0.557777 0.287808 -0.290806 0.165 Uiso 1 1 calc R U . . .
C40_A:6 C -0.5459(4) 0.3338(3) -0.2661(3) 0.141(6) Uani 1 1 d G U . . .
H40_A:6 H -0.553923 0.347892 -0.285139 0.184 Uiso 1 1 calc R U . . .
C41_A:6 C -0.5317(4) 0.3486(2) -0.2342(4) 0.136(6) Uani 1 1 d DG U . . .
C42_A:6 C -0.5198(4) 0.3275(3) -0.2058(3) 0.146(7) Uani 1 1 d G U . . .
H42_A:6 H -0.510233 0.337433 -0.184434 0.190 Uiso 1 1 calc R U . . .
C43_A:6 C -0.5221(4) 0.2915(3) -0.2091(3) 0.122(5) Uani 1 1 d G U . . .
H43_A:6 H -0.514087 0.277349 -0.190101 0.158 Uiso 1 1 calc R U . . .
C44_A:6 C -0.5708(5) 0.4020(5) -0.2438(6) 0.149(6) Uani 1 1 d D U . . .
H44A_A:6 H -0.581590 0.394634 -0.266795 0.208 Uiso 1 1 calc R U . . .
H44B_A:6 H -0.569972 0.427011 -0.242936 0.208 Uiso 1 1 calc R U . . .
H44C_A:6 H -0.587873 0.393547 -0.229325 0.208 Uiso 1 1 calc R U . . .
C45_A:6 C -0.5004(7) 0.4012(6) -0.2536(6) 0.166(7) Uani 1 1 d D U . . .
H45A_A:6 H -0.476097 0.387292 -0.250129 0.233 Uiso 1 1 calc R U . . .
H45B_A:6 H -0.493218 0.424934 -0.247602 0.233 Uiso 1 1 calc R U . . .
H45C_A:6 H -0.514204 0.400067 -0.277137 0.233 Uiso 1 1 calc R U . . .
C46_A:6 C -0.5170(8) 0.3996(6) -0.1957(5) 0.171(7) Uani 1 1 d D U . . .
H46A_A:6 H -0.534872 0.388823 -0.183040 0.239 Uiso 1 1 calc R U . . .
H46B_A:6 H -0.519887 0.424450 -0.194875 0.239 Uiso 1 1 calc R U . . .
H46C_A:6 H -0.489362 0.393271 -0.185827 0.239 Uiso 1 1 calc R U . . .
C47_A:6 C -0.6552(4) 0.1382(5) -0.1966(3) 0.162(8) Uani 1 1 d G U . . .
C48_A:6 C -0.6956(4) 0.1294(5) -0.2101(3) 0.158(7) Uani 1 1 d G U . . .
H48_A:6 H -0.704682 0.126557 -0.233437 0.205 Uiso 1 1 calc R U . . .
C49_A:6 C -0.7225(4) 0.1249(5) -0.1886(4) 0.189(10) Uani 1 1 d G U . . .
H49_A:6 H -0.749502 0.119085 -0.197563 0.245 Uiso 1 1 calc R U . . .
C50_A:6 C -0.7089(5) 0.1292(6) -0.1536(4) 0.191(9) Uani 1 1 d DG U . . .
C51_A:6 C -0.6685(6) 0.1379(6) -0.1402(3) 0.187(10) Uani 1 1 d G U . . .
H51_A:6 H -0.659411 0.140803 -0.116806 0.243 Uiso 1 1 calc R U . . .
C52_A:6 C -0.6416(4) 0.1424(5) -0.1617(3) 0.173(9) Uani 1 1 d G U . . .
H52_A:6 H -0.614591 0.148275 -0.152680 0.224 Uiso 1 1 calc R U . . .
C53_A:6 C -0.7173(13) 0.1220(13) -0.0950(6) 0.289(18) Uani 1 1 d D U . . .
H53A_A:6 H -0.693325 0.107756 -0.092159 0.405 Uiso 1 1 calc R U . . .
H53B_A:6 H -0.735249 0.112590 -0.081679 0.405 Uiso 1 1 calc R U . . .
H53C_A:6 H -0.709747 0.145267 -0.087642 0.405 Uiso 1 1 calc R U . . .
C54_A:6 C -0.7470(10) 0.0840(8) -0.1372(9) 0.235(11) Uani 1 1 d D U . . .
H54A_A:6 H -0.767858 0.080581 -0.157371 0.328 Uiso 1 1 calc R U . . .
H54B_A:6 H -0.755812 0.074668 -0.117903 0.328 Uiso 1 1 calc R U . . .
H54C_A:6 H -0.722503 0.072422 -0.139697 0.328 Uiso 1 1 calc R U . . .
C55_A:6 C -0.7766(10) 0.1422(12) -0.1458(8) 0.269(17) Uani 1 1 d D U . . .
H55A_A:6 H -0.769872 0.165910 -0.149720 0.377 Uiso 1 1 calc R U . . .
H55B_A:6 H -0.794050 0.141542 -0.129862 0.377 Uiso 1 1 calc R U . . .
H55C_A:6 H -0.790449 0.131897 -0.166954 0.377 Uiso 1 1 calc R U . . .
N_A:6 N -0.6373(6) -0.0465(3) -0.3826(5) 0.188(8) Uani 1 1 d D U . . .
N1_A:6 N -0.5766(5) 0.1835(5) -0.2360(4) 0.123(4) Uani 1 1 d . U . . .
N2_A:6 N -0.5080(4) 0.1884(5) -0.2684(4) 0.114(4) Uani 1 1 d . U . . .
N3_A:6 N -0.5190(5) 0.1135(5) -0.2901(4) 0.128(4) Uani 1 1 d . U . . .
N4_A:6 N -0.3093(4) 0.1646(5) -0.3376(4) 0.148(5) Uani 1 1 d D U . . .
N5_A:6 N -0.5279(5) 0.3877(3) -0.2317(5) 0.159(6) Uani 1 1 d D U . . .
N6_A:6 N -0.7387(6) 0.1224(8) -0.1319(5) 0.215(9) Uani 1 1 d D U . . .
N7_A:6 N -0.5905(5) 0.1119(5) -0.2584(4) 0.126(4) Uani 1 1 d . U . . .
O2_B:1 O 0.1595(4) 0.0859(4) 0.3290(3) 0.122(4) Uani 1 1 d . U . . .
O27_B:1 O 0.1066(7) -0.0813(6) 0.4023(6) 0.237(8) Uani 1 1 d . U . . .
C38_B:1 C 0.0684(6) 0.2527(5) 0.2084(4) 0.110(4) Uani 1 1 d . U . . .
O_B:1 O 0.0904(4) 0.1261(4) 0.4040(3) 0.130(4) Uani 1 1 d . U . . .
C49_B:1 C -0.0111(6) 0.1780(5) 0.2976(4) 0.122(5) Uani 1 1 d . U . . .
H49A_B:1 H 0.014025 0.165038 0.299442 0.158 Uiso 1 1 calc R U . . .
H49B_B:1 H -0.032214 0.165423 0.281861 0.158 Uiso 1 1 calc R U . . .
C24_B:1 C 0.3136(8) 0.0955(10) 0.2616(8) 0.182(8) Uani 1 1 d . U . . .
C18_B:1 C 0.1991(7) 0.0254(6) 0.2735(6) 0.137(6) Uani 1 1 d . U . . .
H18_B:1 H 0.222798 0.022234 0.265505 0.178 Uiso 1 1 calc R U . . .
O18_B:1 O 0.1090(4) 0.2061(4) 0.2335(3) 0.128(4) Uani 1 1 d . U . . .
O14_B:1 O -0.1236(6) 0.1735(8) 0.4029(5) 0.208(7) Uani 1 1 d . U . . .
C52_B:1 C 0.0040(7) 0.1773(6) 0.3952(5) 0.131(5) Uani 1 1 d . U . . .
C17_B:1 C 0.1673(7) 0.0045(6) 0.2632(5) 0.126(5) Uani 1 1 d . U . . .
C6_B:1 C 0.0711(8) 0.1162(7) 0.4282(5) 0.134(5) Uani 1 1 d . U . . .
C47_B:1 C -0.0375(8) 0.2691(7) 0.2661(6) 0.146(6) Uani 1 1 d . U . . .
C33_B:1 C 0.2249(8) 0.1954(6) 0.1532(5) 0.144(6) Uani 1 1 d . U . . .
C12_B:1 C 0.0885(6) 0.0259(6) 0.3419(5) 0.132(6) Uani 1 1 d . U . . .
C16_B:1 C 0.1328(7) 0.0101(6) 0.2724(5) 0.131(6) Uani 1 1 d . U . . .
H16_B:1 H 0.110791 -0.004273 0.263474 0.170 Uiso 1 1 calc R U . . .
C1_B:1 C 0.0456(7) 0.1373(7) 0.4405(5) 0.132(5) Uani 1 1 d . U . . .
C22_B:1 C 0.2582(6) 0.0934(7) 0.2894(5) 0.131(5) Uani 1 1 d . U . . .
O16_B:1 O 0.0507(4) 0.1696(4) 0.3575(3) 0.122(4) Uani 1 1 d . U . . .
C21_B:1 C 0.2364(6) 0.0705(7) 0.3109(4) 0.138(6) Uani 1 1 d . U . . .
H21A_B:1 H 0.255414 0.052277 0.320548 0.179 Uiso 1 1 calc R U . . .
H21B_B:1 H 0.232446 0.084725 0.329872 0.179 Uiso 1 1 calc R U . . .
S1_B:1 S 0.0233(3) 0.27808(19) 0.10914(17) 0.173(3) Uani 1 1 d . U . . .
C15_B:1 C 0.1269(6) 0.0374(5) 0.2958(4) 0.114(4) Uani 1 1 d . U . . .
C5_B:1 C 0.0818(8) 0.0809(7) 0.4432(5) 0.147(6) Uani 1 1 d . U . . .
C43_B:1 C 0.0303(7) 0.2554(6) 0.2565(4) 0.130(5) Uani 1 1 d . U . . .
C7_B:1 C 0.1145(7) 0.0582(7) 0.4341(5) 0.147(6) Uani 1 1 d . U . . .
H7A_B:1 H 0.126183 0.043974 0.453727 0.191 Uiso 1 1 calc R U . . .
H7B_B:1 H 0.135917 0.073093 0.429477 0.191 Uiso 1 1 calc R U . . .
C50_B:1 C -0.0224(7) 0.1777(6) 0.3333(5) 0.124(5) Uani 1 1 d . U . . .
C41_B:1 C 0.0772(6) 0.2287(6) 0.1436(5) 0.122(5) Uani 1 1 d . U . . .
H41_B:1 H 0.079531 0.220869 0.122266 0.158 Uiso 1 1 calc R U . . .
C39_B:1 C 0.0484(6) 0.2700(5) 0.1789(5) 0.125(5) Uani 1 1 d . U . . .
H39_B:1 H 0.032187 0.289094 0.180923 0.162 Uiso 1 1 calc R U . . .
C14_B:1 C 0.0877(5) 0.0410(6) 0.3074(4) 0.124(5) Uani 1 1 d . U . . .
H14A_B:1 H 0.080918 0.065567 0.307708 0.161 Uiso 1 1 calc R U . . .
H14B_B:1 H 0.066221 0.029728 0.290901 0.161 Uiso 1 1 calc R U . . .
C32_B:1 C 0.1843(7) 0.1903(5) 0.1485(5) 0.128(5) Uani 1 1 d . U . . .
H32_B:1 H 0.168657 0.189507 0.126385 0.166 Uiso 1 1 calc R U . . .
C53_B:1 C -0.0336(7) 0.1842(7) 0.4003(5) 0.144(7) Uani 1 1 d . U . . .
H53_B:1 H -0.037699 0.187291 0.422274 0.187 Uiso 1 1 calc R U . . .
O28_B:1 O 0.0617(9) -0.0689(5) 0.4165(7) 0.257(10) Uani 1 1 d . U . . .
O20_B:1 O 0.3429(9) 0.0681(13) 0.2126(10) 0.357(18) Uani 1 1 d . U . . .
C8_B:1 C 0.1001(9) 0.0347(7) 0.4039(6) 0.165(8) Uani 1 1 d . U . . .
O7_B:1 O 0.0466(8) 0.2714(6) 0.0823(4) 0.256(8) Uani 1 1 d . U . . .
O15_B:1 O -0.1170(7) 0.2307(8) 0.3872(7) 0.252(9) Uani 1 1 d . U . . .
O17_B:1 O 0.0555(4) 0.1972(4) 0.2723(3) 0.133(4) Uani 1 1 d . U . . .
O1_B:1 O 0.1067(4) 0.0812(4) 0.3660(3) 0.129(4) Uani 1 1 d . U . . .
O29_B:1 O -0.0358(7) 0.0921(15) 0.4965(7) 0.41(2) Uani 1 1 d . U . . .
C34_B:1 C 0.2544(7) 0.1922(6) 0.1877(5) 0.145(7) Uani 1 1 d . U . . .
H34_B:1 H 0.282580 0.193331 0.190828 0.188 Uiso 1 1 calc R U . . .
O24_B:1 O 0.2039(8) -0.0229(7) 0.2207(9) 0.274(12) Uani 1 1 d . U . . .
S6_B:1 S 0.0693(2) -0.0651(2) 0.3857(2) 0.165(2) Uani 1 1 d . U . . .
C3_B:1 C 0.0333(9) 0.0924(10) 0.4786(6) 0.167(7) Uani 1 1 d . U . . .
C37_B:1 C 0.0928(6) 0.2236(5) 0.2043(5) 0.118(5) Uani 1 1 d . U . . .
S7_B:1 S 0.0068(3) 0.0794(4) 0.5104(2) 0.226(5) Uani 1 1 d . U . . .
S2_B:1 S -0.0771(3) 0.3005(3) 0.2656(3) 0.212(4) Uani 1 1 d . U . . .
S5_B:1 S 0.1686(3) -0.0275(2) 0.2312(2) 0.173(3) Uani 1 1 d . U . . .
C55_B:1 C -0.0585(7) 0.1854(5) 0.3405(5) 0.126(5) Uani 1 1 d . U . . .
H55_B:1 H -0.079407 0.190545 0.321876 0.164 Uiso 1 1 calc R U . . .
C46_B:1 C -0.0383(8) 0.2381(6) 0.2821(5) 0.148(6) Uani 1 1 d . U . . .
H46_B:1 H -0.059307 0.232960 0.292959 0.193 Uiso 1 1 calc R U . . .
C42_B:1 C 0.0662(7) 0.2661(6) 0.2439(5) 0.139(6) Uani 1 1 d . U . . .
H42A_B:1 H 0.090289 0.258169 0.260026 0.181 Uiso 1 1 calc R U . . .
H42B_B:1 H 0.067045 0.291309 0.243572 0.181 Uiso 1 1 calc R U . . .
O31_B:1 O 0.0177(8) 0.1018(9) 0.5393(5) 0.258(11) Uani 1 1 d . U . . .
O30_B:1 O 0.0096(17) 0.0501(10) 0.5165(10) 0.397(19) Uani 1 1 d . U . . .
C2_B:1 C 0.0248(8) 0.1258(8) 0.4664(5) 0.154(7) Uani 1 1 d . U . . .
H2_B:1 H 0.006590 0.140170 0.474339 0.201 Uiso 1 1 calc R U . . .
O26_B:1 O 0.0546(12) -0.0791(6) 0.3577(6) 0.364(19) Uani 1 1 d . U . . .
S4_B:1 S 0.3545(3) 0.0776(4) 0.2468(3) 0.224(4) Uani 1 1 d . U . . .
C11_B:1 C 0.0786(6) -0.0087(6) 0.3467(6) 0.139(6) Uani 1 1 d . U . . .
H11_B:1 H 0.070137 -0.023129 0.327942 0.180 Uiso 1 1 calc R U . . .
C51_B:1 C 0.0112(7) 0.1751(5) 0.3638(5) 0.118(5) Uani 1 1 d . U . . .
O21_B:1 O 0.3873(8) 0.1014(9) 0.2554(8) 0.296(13) Uani 1 1 d . U . . .
O22_B:1 O 0.3592(14) 0.0434(11) 0.2680(15) 0.40(2) Uani 1 1 d . U . . .
C54_B:1 C -0.0685(7) 0.1868(6) 0.3704(6) 0.145(6) Uani 1 1 d . U . . .
O8_B:1 O -0.0130(7) 0.2648(6) 0.1017(6) 0.258(10) Uani 1 1 d . U . . .
O6_B:1 O 0.2224(6) 0.1952(5) 0.0890(4) 0.174(5) Uani 1 1 d . U . . .
S_B:1 S 0.2525(3) 0.1965(3) 0.1192(2) 0.179(3) Uani 1 1 d . U . . .
C4_B:1 C 0.0602(8) 0.0716(9) 0.4674(6) 0.168(7) Uani 1 1 d . U . . .
H4_B:1 H 0.064413 0.049338 0.476665 0.219 Uiso 1 1 calc R U . . .
C19_B:1 C 0.1968(7) 0.0530(5) 0.2972(5) 0.121(5) Uani 1 1 d . U . . .
C28_B:1 C 0.2584(7) 0.1828(7) 0.2498(5) 0.147(6) Uani 1 1 d . U . . .
H28A_B:1 H 0.283371 0.195903 0.251151 0.191 Uiso 1 1 calc R U . . .
H28B_B:1 H 0.244344 0.192803 0.266233 0.191 Uiso 1 1 calc R U . . .
O23_B:1 O 0.1523(12) -0.0558(6) 0.2383(9) 0.312(14) Uani 1 1 d . U . . .
O11_B:1 O -0.0873(10) 0.3140(8) 0.2336(7) 0.292(13) Uani 1 1 d . U . . .
C9_B:1 C 0.0921(6) -0.0002(6) 0.4084(6) 0.144(6) Uani 1 1 d . U . . .
H9_B:1 H 0.093854 -0.009246 0.430113 0.187 Uiso 1 1 calc R U . . .
C36_B:1 C 0.0970(6) 0.2118(6) 0.1730(5) 0.121(5) Uani 1 1 d . U . . .
O9_B:1 O 0.0345(9) 0.3156(5) 0.1143(6) 0.273(11) Uani 1 1 d . U . . .
S3_B:1 S -0.1165(3) 0.1936(3) 0.3768(2) 0.185(3) Uani 1 1 d . U . . .
C31_B:1 C 0.1657(7) 0.1864(5) 0.1748(5) 0.123(5) Uani 1 1 d . U . . .
O3_B:1 O 0.2104(4) 0.1395(4) 0.2850(3) 0.140(4) Uani 1 1 d . U . . .
O5_B:1 O 0.2760(8) 0.1645(8) 0.1204(6) 0.240(9) Uani 1 1 d . U . . .
C26_B:1 C 0.2683(8) 0.1486(7) 0.2589(5) 0.138(5) Uani 1 1 d . U . . .
C10_B:1 C 0.0811(6) -0.0219(6) 0.3793(6) 0.138(6) Uani 1 1 d . U . . .
C40_B:1 C 0.0520(7) 0.2597(6) 0.1473(5) 0.133(5) Uani 1 1 d . U . . .
C_B:1 C 0.0406(8) 0.1707(7) 0.4283(5) 0.152(6) Uani 1 1 d . U . . .
H0A_B:1 H 0.065996 0.178081 0.422762 0.198 Uiso 1 1 calc R U . . .
H0B_B:1 H 0.035971 0.185617 0.446572 0.198 Uiso 1 1 calc R U . . .
C48_B:1 C -0.0048(8) 0.2809(6) 0.2546(5) 0.142(5) Uani 1 1 d . U . . .
H48_B:1 H -0.003934 0.303339 0.246104 0.185 Uiso 1 1 calc R U . . .
O25_B:1 O 0.1373(9) -0.0162(8) 0.2000(6) 0.277(11) Uani 1 1 d . U . . .
C23_B:1 C 0.2916(6) 0.0750(7) 0.2792(5) 0.145(6) Uani 1 1 d . U . . .
H23_B:1 H 0.297534 0.051659 0.284092 0.189 Uiso 1 1 calc R U . . .
C29_B:1 C 0.2325(7) 0.1872(7) 0.2153(5) 0.145(7) Uani 1 1 d . U . . .
C45_B:1 C -0.0058(8) 0.2131(6) 0.2821(5) 0.134(5) Uani 1 1 d . U . . .
C35_B:1 C 0.1196(6) 0.1797(5) 0.1686(4) 0.114(4) Uani 1 1 d . U . . .
H35A_B:1 H 0.109984 0.170816 0.145655 0.149 Uiso 1 1 calc R U . . .
H35B_B:1 H 0.114364 0.162062 0.184380 0.149 Uiso 1 1 calc R U . . .
C25_B:1 C 0.3010(7) 0.1321(8) 0.2499(5) 0.146(5) Uani 1 1 d . U . . .
H25_B:1 H 0.315656 0.143900 0.236329 0.189 Uiso 1 1 calc R U . . .
C30_B:1 C 0.1918(6) 0.1819(5) 0.2091(5) 0.118(5) Uani 1 1 d . U . . .
C44_B:1 C 0.0243(8) 0.2220(7) 0.2698(5) 0.136(6) Uani 1 1 d . U . . .
O4_B:1 O 0.2737(7) 0.2288(7) 0.1223(4) 0.218(9) Uani 1 1 d . U . . .
O19_B:1 O 0.1742(4) 0.1770(4) 0.2351(3) 0.129(4) Uani 1 1 d . U . . .
O10_B:1 O -0.1002(11) 0.2881(10) 0.2879(11) 0.37(2) Uani 1 1 d . U . . .
C13_B:1 C 0.0981(6) 0.0495(6) 0.3703(5) 0.124(5) Uani 1 1 d . U . . .
C20_B:1 C 0.1613(6) 0.0567(6) 0.3073(5) 0.117(5) Uani 1 1 d . U . . .
O13_B:1 O -0.1437(5) 0.1930(7) 0.3446(5) 0.210(8) Uani 1 1 d . U . . .
C27_B:1 C 0.2468(7) 0.1257(7) 0.2779(4) 0.123(5) Uani 1 1 d . U . . .
O12_B:1 O -0.0550(14) 0.3308(8) 0.2877(12) 0.391(19) Uani 1 1 d . U . . .
S_B:2 S 0.4737(3) 0.2481(2) 0.4535(2) 0.163(2) Uani 1 1 d . U . . .
C39_B:2 C 0.3131(6) 0.3288(6) 0.5319(5) 0.120(5) Uani 1 1 d . U . . .
H39_B:2 H 0.307829 0.351131 0.538869 0.156 Uiso 1 1 calc R U . . .
C1_B:2 C 0.2202(6) 0.1631(7) 0.7076(5) 0.123(5) Uani 1 1 d . U . . .
C47_B:2 C 0.1727(7) 0.3204(6) 0.5485(5) 0.128(6) Uani 1 1 d . U . . .
C35_B:2 C 0.3445(5) 0.2244(5) 0.5027(5) 0.108(4) Uani 1 1 d . U . . .
H35A_B:2 H 0.334287 0.206500 0.515647 0.140 Uiso 1 1 calc R U . . .
H35B_B:2 H 0.332842 0.220569 0.478726 0.140 Uiso 1 1 calc R U . . .
C4_B:2 C 0.2328(7) 0.0891(7) 0.7174(5) 0.142(6) Uani 1 1 d . U . . .
H4_B:2 H 0.235802 0.065097 0.719186 0.185 Uiso 1 1 calc R U . . .
O5_B:2 O 0.5019(10) 0.2673(10) 0.4660(6) 0.337(18) Uani 1 1 d . U . . .
C25_B:2 C 0.5308(6) 0.1477(6) 0.5664(5) 0.123(5) Uani 1 1 d . U . . .
H25_B:2 H 0.546715 0.164120 0.558439 0.159 Uiso 1 1 calc R U . . .
S5_B:2 S 0.3697(2) -0.00378(19) 0.49564(17) 0.149(2) Uani 1 1 d . U . . .
C22_B:2 C 0.4786(6) 0.0981(6) 0.5885(5) 0.118(5) Uani 1 1 d . U . . .
C19_B:2 C 0.4123(6) 0.0628(5) 0.5736(5) 0.115(5) Uani 1 1 d . U . . .
O21_B:2 O 0.6124(7) 0.1265(5) 0.5584(8) 0.239(9) Uani 1 1 d . U . . .
C30_B:2 C 0.4153(5) 0.2092(5) 0.5368(4) 0.099(4) Uani 1 1 d . U . . .
S7_B:2 S 0.1767(3) 0.0813(3) 0.7556(2) 0.199(3) Uani 1 1 d . U . . .
C2_B:2 C 0.1993(6) 0.1400(8) 0.7259(5) 0.142(6) Uani 1 1 d . U . . .
H2_B:2 H 0.178219 0.150192 0.734061 0.185 Uiso 1 1 calc R U . . .
C24_B:2 C 0.5419(7) 0.1118(6) 0.5685(5) 0.131(6) Uani 1 1 d . U . . .
C34_B:2 C 0.4735(6) 0.2196(6) 0.5156(5) 0.123(5) Uani 1 1 d . U . . .
H34_B:2 H 0.501705 0.219968 0.518957 0.159 Uiso 1 1 calc R U . . .
O27_B:2 O 0.2150(7) -0.0243(6) 0.5881(9) 0.259(11) Uani 1 1 d . U . . .
O14_B:2 O 0.0346(5) 0.2462(6) 0.6302(5) 0.194(7) Uani 1 1 d . U . . .
C51_B:2 C 0.1865(6) 0.2148(5) 0.6433(4) 0.104(4) Uani 1 1 d . U . . .
C13_B:2 C 0.2910(5) 0.0902(6) 0.6195(5) 0.113(5) Uani 1 1 d . U . . .
C40_B:2 C 0.3282(5) 0.3242(5) 0.5035(4) 0.113(5) Uani 1 1 d . U . . .
C5_B:2 C 0.2562(6) 0.1094(7) 0.6989(5) 0.127(5) Uani 1 1 d . U . . .
C6_B:2 C 0.2485(6) 0.1421(7) 0.6916(4) 0.118(5) Uani 1 1 d . U . . .
O3_B:2 O 0.4344(3) 0.1458(3) 0.5970(3) 0.114(3) Uani 1 1 d . U . . .
C_B:2 C 0.2154(6) 0.1990(7) 0.7042(5) 0.130(5) Uani 1 1 d . U . . .
H0A_B:2 H 0.240404 0.208780 0.699921 0.169 Uiso 1 1 calc R U . . .
H0B_B:2 H 0.211807 0.208367 0.725791 0.169 Uiso 1 1 calc R U . . .
C7_B:2 C 0.2858(6) 0.0889(6) 0.6810(5) 0.128(5) Uani 1 1 d . U . . .
H7A_B:2 H 0.309604 0.103525 0.682012 0.166 Uiso 1 1 calc R U . . .
H7B_B:2 H 0.294939 0.068609 0.694901 0.166 Uiso 1 1 calc R U . . .
C16_B:2 C 0.3362(6) 0.0440(5) 0.5305(5) 0.121(5) Uani 1 1 d . U . . .
H16_B:2 H 0.311809 0.038438 0.515622 0.157 Uiso 1 1 calc R U . . .
O2_B:2 O 0.3771(3) 0.1069(3) 0.5973(3) 0.120(4) Uani 1 1 d . U . . .
O4_B:2 O 0.4828(9) 0.2244(7) 0.4344(6) 0.249(10) Uani 1 1 d . U . . .
C54_B:2 C 0.1109(6) 0.2264(5) 0.6554(6) 0.122(5) Uani 1 1 d . U . . .
O28_B:2 O 0.1658(7) 0.0093(7) 0.6121(7) 0.238(9) Uani 1 1 d . U . . .
C43_B:2 C 0.2389(6) 0.2999(6) 0.5723(4) 0.109(4) Uani 1 1 d . U . . .
O12_B:2 O 0.1557(7) 0.3876(5) 0.5397(5) 0.203(7) Uani 1 1 d . U . . .
S6_B:2 S 0.1970(3) 0.0032(3) 0.5951(3) 0.195(3) Uani 1 1 d . U . . .
C45_B:2 C 0.1820(6) 0.2621(5) 0.5726(4) 0.105(4) Uani 1 1 d . U . . .
C14_B:2 C 0.2981(6) 0.0887(6) 0.5578(5) 0.123(5) Uani 1 1 d . U . . .
H14A_B:2 H 0.302801 0.113587 0.559623 0.160 Uiso 1 1 calc R U . . .
H14B_B:2 H 0.277628 0.084412 0.537152 0.160 Uiso 1 1 calc R U . . .
C29_B:2 C 0.4571(5) 0.2086(4) 0.5410(5) 0.103(4) Uani 1 1 d . U . . .
C36_B:2 C 0.3317(6) 0.2607(5) 0.5134(4) 0.107(4) Uani 1 1 d . U . . .
O22_B:2 O 0.5720(5) 0.0811(7) 0.5248(4) 0.219(9) Uani 1 1 d . U . . .
O29_B:2 O 0.1692(10) 0.1066(8) 0.7802(7) 0.273(11) Uani 1 1 d . U . . .
C10_B:2 C 0.2334(8) 0.0384(7) 0.6046(7) 0.149(7) Uani 1 1 d . U . . .
C31_B:2 C 0.3909(6) 0.2222(6) 0.5091(5) 0.123(5) Uani 1 1 d . U . . .
O_B:2 O 0.2681(4) 0.1599(4) 0.6713(3) 0.122(4) Uani 1 1 d . U . . .
C32_B:2 C 0.4091(6) 0.2315(5) 0.4806(5) 0.121(5) Uani 1 1 d . U . . .
H32_B:2 H 0.392432 0.237977 0.459961 0.158 Uiso 1 1 calc R U . . .
C49_B:2 C 0.1622(6) 0.2298(6) 0.5793(5) 0.125(5) Uani 1 1 d . U . . .
H49A_B:2 H 0.178407 0.210420 0.574242 0.162 Uiso 1 1 calc R U . . .
H49B_B:2 H 0.135862 0.228475 0.563627 0.162 Uiso 1 1 calc R U . . .
C28_B:2 C 0.4831(6) 0.1943(5) 0.5744(5) 0.118(5) Uani 1 1 d . U . . .
H28A_B:2 H 0.508212 0.207618 0.579506 0.153 Uiso 1 1 calc R U . . .
H28B_B:2 H 0.468711 0.199192 0.592290 0.153 Uiso 1 1 calc R U . . .
O24_B:2 O 0.3340(6) -0.0251(4) 0.4974(4) 0.168(5) Uani 1 1 d . U . . .
C3_B:2 C 0.2048(8) 0.1071(8) 0.7331(6) 0.149(7) Uani 1 1 d . U . . .
S4_B:2 S 0.58407(19) 0.09676(18) 0.55670(16) 0.1387(19) Uani 1 1 d . U . . .
C42_B:2 C 0.2829(6) 0.3064(6) 0.5806(4) 0.117(5) Uani 1 1 d . U . . .
H42A_B:2 H 0.295037 0.292339 0.600178 0.151 Uiso 1 1 calc R U . . .
H42B_B:2 H 0.287411 0.330635 0.587090 0.151 Uiso 1 1 calc R U . . .
C52_B:2 C 0.1786(6) 0.2122(5) 0.6752(5) 0.111(5) Uani 1 1 d . U . . .
C18_B:2 C 0.4121(7) 0.0347(6) 0.5507(5) 0.140(6) Uani 1 1 d . U . . .
H18_B:2 H 0.435380 0.022238 0.549062 0.182 Uiso 1 1 calc R U . . .
O1_B:2 O 0.3199(4) 0.1143(4) 0.6270(3) 0.129(4) Uani 1 1 d . U . . .
C8_B:2 C 0.2729(6) 0.0763(5) 0.6447(5) 0.113(4) Uani 1 1 d . U . . .
O7_B:2 O 0.3103(5) 0.3869(4) 0.4830(4) 0.153(5) Uani 1 1 d . U . . .
S2_B:2 S 0.1394(2) 0.35513(19) 0.52756(17) 0.150(2) Uani 1 1 d . U . . .
S1_B:2 S 0.33741(19) 0.35894(15) 0.47794(16) 0.1299(17) Uani 1 1 d . U . . .
O10_B:2 O 0.0990(5) 0.3495(5) 0.5318(5) 0.199(8) Uani 1 1 d . U . . .
C11_B:2 C 0.2527(7) 0.0486(7) 0.5790(6) 0.157(8) Uani 1 1 d . U . . .
H11_B:2 H 0.246844 0.037788 0.557812 0.204 Uiso 1 1 calc R U . . .
C26_B:2 C 0.4942(5) 0.1577(5) 0.5768(5) 0.110(4) Uani 1 1 d . U . . .
O25_B:2 O 0.4091(6) -0.0253(6) 0.5040(5) 0.197(7) Uani 1 1 d . U . . .
C17_B:2 C 0.3704(7) 0.0271(5) 0.5292(5) 0.130(6) Uani 1 1 d . U . . .
O11_B:2 O 0.1415(5) 0.3534(5) 0.4927(4) 0.169(5) Uani 1 1 d . U . . .
C9_B:2 C 0.2447(6) 0.0510(6) 0.6382(6) 0.130(5) Uani 1 1 d . U . . .
H9_B:2 H 0.233063 0.042051 0.655353 0.169 Uiso 1 1 calc R U . . .
O23_B:2 O 0.3635(4) 0.0163(4) 0.4638(4) 0.145(4) Uani 1 1 d . U . . .
O31_B:2 O 0.2071(9) 0.0577(8) 0.7777(7) 0.263(10) Uani 1 1 d . U . . .
C46_B:2 C 0.1539(6) 0.2927(6) 0.5563(5) 0.118(5) Uani 1 1 d . U . . .
H46_B:2 H 0.125624 0.291371 0.552363 0.154 Uiso 1 1 calc R U . . .
O16_B:2 O 0.2237(4) 0.2089(3) 0.6371(3) 0.113(3) Uani 1 1 d . U . . .
C44_B:2 C 0.2220(6) 0.2685(6) 0.5799(4) 0.111(5) Uani 1 1 d . U . . .
C41_B:2 C 0.3404(6) 0.2900(5) 0.4948(5) 0.121(5) Uani 1 1 d . U . . .
H41_B:2 H 0.353896 0.287227 0.477101 0.158 Uiso 1 1 calc R U . . .
C37_B:2 C 0.3140(5) 0.2661(5) 0.5411(5) 0.104(4) Uani 1 1 d . U . . .
C33_B:2 C 0.4504(7) 0.2307(6) 0.4840(6) 0.134(6) Uani 1 1 d . U . . .
C48_B:2 C 0.2137(6) 0.3259(6) 0.5564(4) 0.116(5) Uani 1 1 d . U . . .
H48_B:2 H 0.224547 0.346902 0.551052 0.151 Uiso 1 1 calc R U . . .
C21_B:2 C 0.4501(6) 0.0694(5) 0.5990(4) 0.119(5) Uani 1 1 d . U . . .
H21A_B:2 H 0.465250 0.047822 0.603279 0.154 Uiso 1 1 calc R U . . .
H21B_B:2 H 0.443046 0.076492 0.620118 0.154 Uiso 1 1 calc R U . . .
O20_B:2 O 0.6022(5) 0.0697(5) 0.5825(4) 0.168(5) Uani 1 1 d . U . . .
C23_B:2 C 0.5153(6) 0.0871(6) 0.5781(4) 0.119(5) Uani 1 1 d . U . . .
H23_B:2 H 0.521403 0.063560 0.577621 0.154 Uiso 1 1 calc R U . . .
O30_B:2 O 0.1500(9) 0.0594(7) 0.7321(7) 0.246(9) Uani 1 1 d . U . . .
O26_B:2 O 0.1692(8) 0.0146(8) 0.5597(7) 0.303(12) Uani 1 1 d . U . . .
C50_B:2 C 0.1555(6) 0.2250(6) 0.6163(5) 0.124(5) Uani 1 1 d . U . . .
C12_B:2 C 0.2829(6) 0.0772(5) 0.5864(5) 0.117(5) Uani 1 1 d . U . . .
C55_B:2 C 0.1162(6) 0.2318(5) 0.6217(5) 0.117(5) Uani 1 1 d . U . . .
H55_B:2 H 0.095003 0.239332 0.604271 0.152 Uiso 1 1 calc R U . . .
C27_B:2 C 0.4684(6) 0.1331(5) 0.5872(4) 0.104(4) Uani 1 1 d . U . . .
S3_B:2 S 0.0611(2) 0.2340(2) 0.6631(2) 0.151(2) Uani 1 1 d . U . . .
O9_B:2 O 0.3296(5) 0.3473(4) 0.4440(3) 0.149(5) Uani 1 1 d . U . . .
C38_B:2 C 0.3052(6) 0.2985(5) 0.5514(4) 0.109(4) Uani 1 1 d . U . . .
O19_B:2 O 0.3966(4) 0.1983(4) 0.5626(3) 0.119(4) Uani 1 1 d . U . . .
O13_B:2 O 0.0638(5) 0.2625(5) 0.6890(5) 0.172(5) Uani 1 1 d . U . . .
C20_B:2 C 0.3757(6) 0.0800(6) 0.5756(5) 0.121(5) Uani 1 1 d . U . . .
O17_B:2 O 0.2487(3) 0.2415(3) 0.5946(3) 0.118(3) Uani 1 1 d . U . . .
O15_B:2 O 0.0492(5) 0.2024(5) 0.6726(6) 0.184(6) Uani 1 1 d . U . . .
C15_B:2 C 0.3378(6) 0.0705(5) 0.5549(5) 0.116(5) Uani 1 1 d . U . . .
O8_B:2 O 0.3798(5) 0.3699(5) 0.4922(4) 0.174(6) Uani 1 1 d . U . . .
C53_B:2 C 0.1426(6) 0.2191(5) 0.6817(5) 0.119(5) Uani 1 1 d . U . . .
H53_B:2 H 0.138988 0.218948 0.703963 0.155 Uiso 1 1 calc R U . . .
O18_B:2 O 0.3052(4) 0.2372(3) 0.5584(3) 0.114(4) Uani 1 1 d . U . . .
O6_B:2 O 0.4422(7) 0.2617(9) 0.4252(7) 0.267(12) Uani 1 1 d . U . . .
C10_B:3 C -0.2954(7) 0.1381(7) 0.2316(5) 0.137(6) Uani 1 1 d . U . . .
S6_B:3 S -0.3218(3) 0.1605(3) 0.2566(3) 0.189(3) Uani 1 1 d . U . . .
C54_B:3 C -0.1273(6) 0.2158(6) 0.0281(4) 0.123(5) Uani 1 1 d . U . . .
O9_B:3 O -0.0631(10) -0.0186(8) -0.0764(5) 0.268(11) Uani 1 1 d . U . . .
C53_B:3 C -0.1622(6) 0.1978(5) 0.0319(5) 0.121(5) Uani 1 1 d . U . . .
H53_B:3 H -0.186915 0.204072 0.017872 0.158 Uiso 1 1 calc R U . . .
O22_B:3 O -0.3996(6) -0.1041(6) 0.0322(4) 0.185(6) Uani 1 1 d . U . . .
C41_B:3 C -0.0911(6) 0.0095(5) -0.0187(5) 0.120(5) Uani 1 1 d . U . . .
H41_B:3 H -0.106678 0.001861 -0.039426 0.156 Uiso 1 1 calc R U . . .
C23_B:3 C -0.3437(6) -0.0448(5) 0.0573(5) 0.116(5) Uani 1 1 d . U . . .
H23_B:3 H -0.371565 -0.040673 0.051191 0.151 Uiso 1 1 calc R U . . .
O18_B:3 O -0.1029(3) 0.0437(3) 0.0624(2) 0.097(3) Uani 1 1 d . U . . .
C43_B:3 C -0.0054(6) 0.0850(6) 0.0764(4) 0.112(4) Uani 1 1 d . U . . .
C42_B:3 C -0.0142(6) 0.0459(5) 0.0762(5) 0.123(5) Uani 1 1 d . U . . .
H42A_B:3 H -0.027360 0.040207 0.094656 0.160 Uiso 1 1 calc R U . . .
H42B_B:3 H 0.011273 0.033100 0.079674 0.160 Uiso 1 1 calc R U . . .
S_B:3 S -0.1621(2) -0.11541(15) -0.02204(15) 0.1295(17) Uani 1 1 d . U . . .
C50_B:3 C -0.0903(5) 0.1815(5) 0.0736(4) 0.109(5) Uani 1 1 d . U . . .
O14_B:3 O -0.0942(5) 0.2657(4) 0.0031(4) 0.182(6) Uani 1 1 d . U . . .
C34_B:3 C -0.1874(5) -0.0840(4) 0.0321(4) 0.103(4) Uani 1 1 d . U . . .
H34_B:3 H -0.193840 -0.106446 0.037698 0.134 Uiso 1 1 calc R U . . .
O27_B:3 O -0.2971(10) 0.1896(7) 0.2711(9) 0.290(13) Uani 1 1 d . U . . .
O6_B:3 O -0.1205(5) -0.1249(4) -0.0104(4) 0.160(5) Uani 1 1 d . U . . .
C38_B:3 C -0.0416(6) 0.0350(6) 0.0424(5) 0.121(5) Uani 1 1 d . U . . .
O24_B:3 O -0.4652(4) -0.0022(5) 0.1292(5) 0.161(5) Uani 1 1 d . U . . .
C22_B:3 C -0.3210(6) -0.0199(5) 0.0724(4) 0.110(4) Uani 1 1 d . U . . .
C15_B:3 C -0.3182(6) 0.0328(6) 0.1755(5) 0.124(5) Uani 1 1 d . U . . .
O2_B:3 O -0.2751(4) 0.0346(3) 0.1375(3) 0.116(3) Uani 1 1 d . U . . .
O28_B:3 O -0.3545(8) 0.1732(11) 0.2381(7) 0.319(15) Uani 1 1 d . U . . .
O10_B:3 O 0.1101(6) 0.1169(6) 0.0600(9) 0.260(11) Uani 1 1 d . U . . .
C6_B:3 C -0.2097(6) 0.1545(5) 0.1200(5) 0.115(5) Uani 1 1 d . U . . .
S2_B:3 S 0.08453(18) 0.14631(18) 0.05750(16) 0.1348(18) Uani 1 1 d . U . . .
O4_B:3 O -0.1689(5) -0.1025(4) -0.0568(3) 0.152(5) Uani 1 1 d . U . . .
C18_B:3 C -0.3825(7) 0.0114(6) 0.1229(5) 0.135(7) Uani 1 1 d . U . . .
H18_B:3 H -0.404075 0.005474 0.105183 0.175 Uiso 1 1 calc R U . . .
C46_B:3 C 0.0130(5) 0.1557(5) 0.0803(5) 0.113(5) Uani 1 1 d . U . . .
H46_B:3 H 0.020813 0.178973 0.082995 0.147 Uiso 1 1 calc R U . . .
O16_B:3 O -0.1224(4) 0.1349(3) 0.0975(3) 0.113(3) Uani 1 1 d . U . . .
C52_B:3 C -0.1624(6) 0.1714(5) 0.0551(4) 0.110(4) Uani 1 1 d . U . . .
S5_B:3 S -0.4392(2) 0.0086(2) 0.1620(2) 0.159(2) Uani 1 1 d . U . . .
O29_B:3 O -0.3341(7) 0.2328(8) 0.1076(8) 0.265(11) Uani 1 1 d . U . . .
O23_B:3 O -0.4355(6) -0.0170(6) 0.1877(5) 0.183(6) Uani 1 1 d . U . . .
C8_B:3 C -0.2468(6) 0.1366(6) 0.1952(5) 0.120(5) Uani 1 1 d . U . . .
O26_B:3 O -0.3336(9) 0.1389(8) 0.2814(6) 0.250(10) Uani 1 1 d . U . . .
C48_B:3 C 0.0292(5) 0.0978(5) 0.0678(4) 0.108(4) Uani 1 1 d . U . . .
H48_B:3 H 0.046710 0.081975 0.060739 0.140 Uiso 1 1 calc R U . . .
C44_B:3 C -0.0306(6) 0.1095(5) 0.0863(5) 0.111(5) Uani 1 1 d . U . . .
O15_B:3 O -0.1326(5) 0.2263(4) -0.0342(4) 0.158(5) Uani 1 1 d . U . . .
O20_B:3 O -0.3594(4) -0.1069(5) -0.0087(4) 0.165(5) Uani 1 1 d . U . . .
C5_B:3 C -0.2285(6) 0.1652(6) 0.1458(5) 0.129(6) Uani 1 1 d . U . . .
C17_B:3 C -0.3900(7) 0.0142(6) 0.1554(5) 0.134(6) Uani 1 1 d . U . . .
O13_B:3 O -0.1635(6) 0.2671(5) -0.0065(6) 0.192(6) Uani 1 1 d . U . . .
C40_B:3 C -0.0499(7) 0.0090(6) -0.0138(6) 0.129(5) Uani 1 1 d . U . . .
O19_B:3 O -0.1942(4) 0.0062(3) 0.0580(3) 0.112(3) Uani 1 1 d . U . . .
C_B:3 C -0.1996(5) 0.1525(5) 0.0587(4) 0.112(4) Uani 1 1 d . U . . .
H0A_B:3 H -0.192077 0.128663 0.065235 0.145 Uiso 1 1 calc R U . . .
H0B_B:3 H -0.218158 0.151693 0.036534 0.145 Uiso 1 1 calc R U . . .
C35_B:3 C -0.1542(6) 0.0177(5) 0.0047(4) 0.108(4) Uani 1 1 d . U . . .
H35A_B:3 H -0.169203 0.023095 -0.018117 0.140 Uiso 1 1 calc R U . . .
H35B_B:3 H -0.161911 0.034647 0.020071 0.140 Uiso 1 1 calc R U . . .
C47_B:3 C 0.0392(5) 0.1314(5) 0.0688(4) 0.104(4) Uani 1 1 d . U . . .
C33_B:3 C -0.1695(5) -0.0791(5) 0.0034(5) 0.111(4) Uani 1 1 d . U . . .
C29_B:3 C -0.1951(5) -0.0581(5) 0.0511(4) 0.105(4) Uani 1 1 d . U . . .
C14_B:3 C -0.2859(6) 0.0425(6) 0.2040(4) 0.124(5) Uani 1 1 d . U . . .
H14A_B:3 H -0.260936 0.031139 0.201685 0.162 Uiso 1 1 calc R U . . .
H14B_B:3 H -0.292690 0.034065 0.224852 0.162 Uiso 1 1 calc R U . . .
O1_B:3 O -0.2305(4) 0.0832(4) 0.1713(3) 0.118(4) Uani 1 1 d . U . . .
O11_B:3 O 0.1024(5) 0.1709(5) 0.0783(4) 0.167(6) Uani 1 1 d . U . . .
C4_B:3 C -0.2565(8) 0.1925(7) 0.1374(6) 0.159(8) Uani 1 1 d . U . . .
H4_B:3 H -0.268837 0.201494 0.154162 0.207 Uiso 1 1 calc R U . . .
C12_B:3 C -0.2782(6) 0.0836(6) 0.2073(4) 0.116(4) Uani 1 1 d . U . . .
C21_B:3 C -0.3377(6) 0.0156(5) 0.0810(4) 0.110(4) Uani 1 1 d . U . . .
H21A_B:3 H -0.318483 0.033657 0.078441 0.143 Uiso 1 1 calc R U . . .
H21B_B:3 H -0.363117 0.020278 0.064908 0.143 Uiso 1 1 calc R U . . .
C20_B:3 C -0.3109(7) 0.0274(6) 0.1428(5) 0.124(6) Uani 1 1 d . U . . .
O31_B:3 O -0.3159(14) 0.2430(14) 0.0618(10) 0.42(2) Uani 1 1 d . U . . .
C7_B:3 C -0.2113(7) 0.1547(6) 0.1825(4) 0.131(5) Uani 1 1 d . U . . .
H7A_B:3 H -0.201799 0.175001 0.196268 0.170 Uiso 1 1 calc R U . . .
H7B_B:3 H -0.188616 0.138760 0.183767 0.170 Uiso 1 1 calc R U . . .
O7_B:3 O -0.0131(9) -0.0387(6) -0.0379(6) 0.252(10) Uani 1 1 d . U . . .
C3_B:3 C -0.2667(7) 0.2069(6) 0.1041(6) 0.138(6) Uani 1 1 d . U . . .
C27_B:3 C -0.2781(6) -0.0252(5) 0.0804(4) 0.106(4) Uani 1 1 d . U . . .
C32_B:3 C -0.1603(5) -0.0463(4) -0.0051(4) 0.094(4) Uani 1 1 d . U . . .
H32_B:3 H -0.149669 -0.042704 -0.024341 0.122 Uiso 1 1 calc R U . . .
O25_B:3 O -0.4535(5) 0.0424(5) 0.1745(5) 0.183(6) Uani 1 1 d . U . . .
C51_B:3 C -0.1247(6) 0.1630(5) 0.0761(4) 0.104(4) Uani 1 1 d . U . . .
C19_B:3 C -0.3448(6) 0.0169(5) 0.1155(4) 0.106(4) Uani 1 1 d . U . . .
C9_B:3 C -0.2649(7) 0.1525(6) 0.2175(5) 0.134(6) Uani 1 1 d . U . . .
H9_B:3 H -0.256406 0.175013 0.224156 0.174 Uiso 1 1 calc R U . . .
C26_B:3 C -0.2608(6) -0.0569(5) 0.0710(4) 0.107(4) Uani 1 1 d . U . . .
C49_B:3 C -0.0483(5) 0.1710(5) 0.0986(4) 0.111(4) Uani 1 1 d . U . . .
H49A_B:3 H -0.032396 0.192036 0.104419 0.144 Uiso 1 1 calc R U . . .
H49B_B:3 H -0.054645 0.162257 0.119524 0.144 Uiso 1 1 calc R U . . .
C39_B:3 C -0.0252(6) 0.0227(5) 0.0154(6) 0.124(5) Uani 1 1 d . U . . .
H39_B:3 H 0.002806 0.023768 0.017044 0.161 Uiso 1 1 calc R U . . .
C24_B:3 C -0.3292(7) -0.0795(5) 0.0487(5) 0.118(5) Uani 1 1 d . U . . .
C16_B:3 C -0.3584(6) 0.0261(6) 0.1798(5) 0.125(5) Uani 1 1 d . U . . .
H16_B:3 H -0.363483 0.030144 0.201310 0.163 Uiso 1 1 calc R U . . .
C36_B:3 C -0.1105(5) 0.0210(4) 0.0060(4) 0.096(4) Uani 1 1 d . U . . .
O_B:3 O -0.1816(3) 0.1281(3) 0.1277(3) 0.113(3) Uani 1 1 d . U . . .
C37_B:3 C -0.0856(5) 0.0332(5) 0.0379(4) 0.102(5) Uani 1 1 d . U . . .
O30_B:3 O -0.2873(9) 0.2668(7) 0.1167(14) 0.37(2) Uani 1 1 d . U . . .
S4_B:3 S -0.3608(2) -0.1111(2) 0.02688(18) 0.153(2) Uani 1 1 d . U . . .
O8_B:3 O -0.0047(10) 0.0222(8) -0.0578(8) 0.303(15) Uani 1 1 d . U . . .
C2_B:3 C -0.2495(5) 0.1926(5) 0.0795(5) 0.113(4) Uani 1 1 d . U . . .
H2_B:3 H -0.257714 0.201316 0.057511 0.147 Uiso 1 1 calc R U . . .
C1_B:3 C -0.2225(6) 0.1676(5) 0.0843(5) 0.112(4) Uani 1 1 d . U . . .
C13_B:3 C -0.2525(6) 0.0992(6) 0.1913(5) 0.111(5) Uani 1 1 d . U . . .
C31_B:3 C -0.1667(5) -0.0185(5) 0.0144(4) 0.100(4) Uani 1 1 d . U . . .
C55_B:3 C -0.0928(5) 0.2065(5) 0.0502(4) 0.103(4) Uani 1 1 d . U . . .
H55_B:3 H -0.068984 0.218323 0.049007 0.134 Uiso 1 1 calc R U . . .
O17_B:3 O -0.0658(4) 0.0979(3) 0.0957(3) 0.112(3) Uani 1 1 d . U . . .
C25_B:3 C -0.2895(6) -0.0829(5) 0.0562(5) 0.121(5) Uani 1 1 d . U . . .
H25_B:3 H -0.279038 -0.104257 0.051383 0.157 Uiso 1 1 calc R U . . .
C11_B:3 C -0.3008(7) 0.1009(7) 0.2285(5) 0.135(6) Uani 1 1 d . U . . .
H11_B:3 H -0.318075 0.088965 0.239654 0.176 Uiso 1 1 calc R U . . .
O3_B:3 O -0.2534(4) -0.0011(3) 0.0947(3) 0.112(3) Uani 1 1 d . U . . .
S3_B:3 S -0.1304(2) 0.24662(17) -0.00341(18) 0.143(2) Uani 1 1 d . U . . .
C45_B:3 C -0.0227(5) 0.1457(5) 0.0872(4) 0.099(4) Uani 1 1 d . U . . .
C28_B:3 C -0.2145(6) -0.0622(5) 0.0817(4) 0.115(4) Uani 1 1 d . U . . .
H28A_B:3 H -0.202998 -0.045245 0.098986 0.150 Uiso 1 1 calc R U . . .
H28B_B:3 H -0.208749 -0.085253 0.091342 0.150 Uiso 1 1 calc R U . . .
O21_B:3 O -0.3438(7) -0.1444(5) 0.0431(6) 0.227(9) Uani 1 1 d . U . . .
S7_B:3 S -0.3033(3) 0.2391(2) 0.0952(3) 0.193(3) Uani 1 1 d . U . . .
O12_B:3 O 0.0709(6) 0.1611(8) 0.0237(4) 0.223(9) Uani 1 1 d . U . . .
C30_B:3 C -0.1863(5) -0.0227(5) 0.0404(4) 0.096(4) Uani 1 1 d . U . . .
S1_B:3 S -0.0270(3) -0.0064(3) -0.0476(2) 0.181(3) Uani 1 1 d . U . . .
O5_B:3 O -0.1889(6) -0.1426(4) -0.0151(5) 0.187(6) Uani 1 1 d . U . . .
C52_B:4 C -0.3744(7) 0.2078(5) -0.2073(5) 0.125(5) Uani 1 1 d . U . . .
C28_B:4 C -0.4340(6) -0.0235(5) -0.2563(5) 0.130(5) Uani 1 1 d . U . . .
H28A_B:4 H -0.433020 -0.048694 -0.256401 0.169 Uiso 1 1 calc R U . . .
H28B_B:4 H -0.410184 -0.015354 -0.239914 0.169 Uiso 1 1 calc R U . . .
O2_B:4 O -0.4512(4) 0.0745(4) -0.1415(3) 0.127(4) Uani 1 1 d . U . . .
O11_B:4 O -0.1149(9) 0.1523(13) -0.2315(9) 0.39(2) Uani 1 1 d . U . . .
C12_B:4 C -0.4544(8) 0.1037(8) -0.0587(6) 0.153(6) Uani 1 1 d . U . . .
C25_B:4 C -0.5008(7) -0.0347(7) -0.2441(6) 0.153(7) Uani 1 1 d . U . . .
H25_B:4 H -0.498611 -0.056522 -0.253512 0.198 Uiso 1 1 calc R U . . .
O23_B:4 O -0.6269(6) 0.0697(8) -0.0963(5) 0.214(7) Uani 1 1 d . U . . .
O18_B:4 O -0.3261(4) 0.0628(4) -0.2645(3) 0.128(4) Uani 1 1 d . U . . .
C23_B:4 C -0.5401(7) 0.0070(7) -0.2189(5) 0.145(6) Uani 1 1 d . U . . .
H23_B:4 H -0.564471 0.013572 -0.213380 0.188 Uiso 1 1 calc R U . . .
C38_B:4 C -0.2675(6) 0.0543(5) -0.2879(5) 0.128(5) Uani 1 1 d . U . . .
S5_B:4 S -0.6179(3) 0.0481(3) -0.1231(2) 0.190(3) Uani 1 1 d . U . . .
C3_B:4 C -0.4212(8) 0.2626(7) -0.1218(6) 0.147(6) Uani 1 1 d . U . . .
C27_B:4 C -0.4741(6) 0.0199(5) -0.2295(4) 0.107(4) Uani 1 1 d . U . . .
C54_B:4 C -0.3355(8) 0.2362(6) -0.2420(6) 0.136(5) Uani 1 1 d . U . . .
C14_B:4 C -0.4613(7) 0.0680(7) -0.0732(5) 0.147(5) Uani 1 1 d . U . . .
H14A_B:4 H -0.466248 0.052191 -0.055706 0.191 Uiso 1 1 calc R U . . .
H14B_B:4 H -0.436998 0.060222 -0.080258 0.191 Uiso 1 1 calc R U . . .
C46_B:4 C -0.2086(8) 0.1622(6) -0.2198(7) 0.154(7) Uani 1 1 d . U . . .
H46_B:4 H -0.197449 0.182726 -0.209630 0.200 Uiso 1 1 calc R U . . .
C35_B:4 C -0.3776(6) 0.0615(6) -0.3295(6) 0.139(5) Uani 1 1 d . U . . .
H35A_B:4 H -0.382626 0.078949 -0.313448 0.181 Uiso 1 1 calc R U . . .
H35B_B:4 H -0.386797 0.071163 -0.352104 0.181 Uiso 1 1 calc R U . . .
O_B:4 O -0.3924(4) 0.1593(3) -0.1343(3) 0.127(4) Uani 1 1 d . U . . .
O7_B:4 O -0.2818(6) 0.0433(6) -0.4126(4) 0.187(6) Uani 1 1 d . U . . .
O15_B:4 O -0.3058(12) 0.2626(7) -0.2882(7) 0.302(16) Uani 1 1 d . U . . .
C4_B:4 C -0.4109(7) 0.2408(7) -0.0945(5) 0.140(6) Uani 1 1 d . U . . .
H4_B:4 H -0.411211 0.249449 -0.072913 0.182 Uiso 1 1 calc R U . . .
C50_B:4 C -0.3024(7) 0.1904(7) -0.2067(5) 0.136(6) Uani 1 1 d . U . . .
C5_B:4 C -0.4002(5) 0.2068(6) -0.0976(5) 0.117(4) Uani 1 1 d . U . . .
C29_B:4 C -0.4313(7) -0.0100(7) -0.2922(5) 0.138(5) Uani 1 1 d . U . . .
C49_B:4 C -0.2650(6) 0.1669(6) -0.1864(5) 0.139(6) Uani 1 1 d . U . . .
H49A_B:4 H -0.245799 0.181343 -0.170830 0.181 Uiso 1 1 calc R U . . .
H49B_B:4 H -0.275136 0.149095 -0.173265 0.181 Uiso 1 1 calc R U . . .
C22_B:4 C -0.5101(6) 0.0305(5) -0.2158(4) 0.112(4) Uani 1 1 d . U . . .
C45_B:4 C -0.2442(7) 0.1502(6) -0.2121(6) 0.130(5) Uani 1 1 d . U . . .
C_B:4 C -0.4127(6) 0.2018(5) -0.1945(5) 0.124(5) Uani 1 1 d . U . . .
H0A_B:4 H -0.418064 0.177016 -0.194915 0.161 Uiso 1 1 calc R U . . .
H0B_B:4 H -0.435176 0.212762 -0.210296 0.161 Uiso 1 1 calc R U . . .
C16_B:4 C -0.5374(8) 0.0626(7) -0.0997(5) 0.149(7) Uani 1 1 d . U . . .
H16_B:4 H -0.543785 0.061778 -0.078334 0.193 Uiso 1 1 calc R U . . .
C51_B:4 C -0.3390(7) 0.1832(6) -0.1944(5) 0.122(5) Uani 1 1 d . U . . .
C10_B:4 C -0.4678(8) 0.1501(9) -0.0195(5) 0.156(6) Uani 1 1 d . U . . .
O26_B:4 O -0.5289(8) 0.1744(11) -0.0030(5) 0.336(16) Uani 1 1 d . U . . .
C36_B:4 C -0.3326(6) 0.0563(6) -0.3236(5) 0.127(5) Uani 1 1 d . U . . .
O25_B:4 O -0.6456(5) 0.0563(6) -0.1547(5) 0.198(7) Uani 1 1 d . U . . .
C55_B:4 C -0.3000(6) 0.2156(6) -0.2281(5) 0.126(5) Uani 1 1 d . U . . .
H55_B:4 H -0.275460 0.220112 -0.234358 0.164 Uiso 1 1 calc R U . . .
O29_B:4 O -0.4211(12) 0.3267(7) -0.1369(9) 0.301(12) Uani 1 1 d . U . . .
C53_B:4 C -0.3683(7) 0.2333(6) -0.2286(5) 0.128(5) Uani 1 1 d . U . . .
H53_B:4 H -0.388542 0.250099 -0.234474 0.166 Uiso 1 1 calc R U . . .
C2_B:4 C -0.4212(6) 0.2508(6) -0.1530(5) 0.130(6) Uani 1 1 d . U . . .
H2_B:4 H -0.427134 0.266114 -0.171377 0.169 Uiso 1 1 calc R U . . .
O28_B:4 O -0.4647(10) 0.1961(8) 0.0267(6) 0.274(10) Uani 1 1 d . U . . .
O3_B:4 O -0.4443(4) 0.0447(4) -0.2277(3) 0.123(4) Uani 1 1 d . U . . .
C6_B:4 C -0.4009(6) 0.1940(6) -0.1285(5) 0.121(6) Uani 1 1 d . U . . .
O1_B:4 O -0.4086(4) 0.1164(4) -0.0955(3) 0.131(4) Uani 1 1 d . U . . .
C30_B:4 C -0.4097(7) 0.0192(6) -0.2948(5) 0.121(5) Uani 1 1 d . U . . .
C33_B:4 C -0.4505(7) -0.0126(6) -0.3536(5) 0.129(5) Uani 1 1 d . U . . .
O14_B:4 O -0.3595(10) 0.2917(9) -0.2713(11) 0.344(18) Uani 1 1 d . U . . .
O31_B:4 O -0.4113(12) 0.3180(7) -0.0878(8) 0.357(18) Uani 1 1 d . U . . .
O9_B:4 O -0.2148(9) 0.0742(9) -0.3761(7) 0.273(11) Uani 1 1 d . U . . .
C31_B:4 C -0.4043(6) 0.0305(5) -0.3266(4) 0.115(4) Uani 1 1 d . U . . .
C21_B:4 C -0.5143(7) 0.0659(6) -0.2004(4) 0.128(5) Uani 1 1 d . U . . .
H21A_B:4 H -0.490171 0.079589 -0.200799 0.166 Uiso 1 1 calc R U . . .
H21B_B:4 H -0.537530 0.077879 -0.214234 0.166 Uiso 1 1 calc R U . . .
C26_B:4 C -0.4718(7) -0.0122(6) -0.2442(5) 0.127(5) Uani 1 1 d . U . . .
C48_B:4 C -0.1980(8) 0.1127(8) -0.2507(7) 0.167(8) Uani 1 1 d . U . . .
H48_B:4 H -0.182662 0.099726 -0.262921 0.217 Uiso 1 1 calc R U . . .
C11_B:4 C -0.4721(7) 0.1165(8) -0.0340(5) 0.156(6) Uani 1 1 d . U . . .
H11_B:4 H -0.489042 0.101289 -0.025624 0.202 Uiso 1 1 calc R U . . .
O22_B:4 O -0.5853(6) -0.0717(8) -0.2672(6) 0.244(10) Uani 1 1 d . U . . .
O20_B:4 O -0.5642(12) -0.0784(11) -0.2082(8) 0.327(16) Uani 1 1 d . U . . .
S7_B:4 S -0.4314(3) 0.3071(2) -0.1149(2) 0.174(3) Uani 1 1 d . U . . .
C20_B:4 C -0.4886(7) 0.0686(7) -0.1374(5) 0.137(7) Uani 1 1 d . U . . .
O6_B:4 O -0.5106(8) -0.0512(7) -0.3833(6) 0.248(9) Uani 1 1 d . U . . .
C43_B:4 C -0.2321(7) 0.0985(7) -0.2410(6) 0.137(5) Uani 1 1 d . U . . .
O30_B:4 O -0.4778(7) 0.3120(5) -0.1269(5) 0.226(7) Uani 1 1 d . U . . .
C41_B:4 C -0.3128(7) 0.0511(6) -0.3524(5) 0.141(7) Uani 1 1 d . U . . .
H41_B:4 H -0.328738 0.048883 -0.374245 0.184 Uiso 1 1 calc R U . . .
C13_B:4 C -0.4262(7) 0.1279(7) -0.0698(5) 0.130(5) Uani 1 1 d . U . . .
C34_B:4 C -0.4542(7) -0.0278(6) -0.3218(5) 0.136(6) Uani 1 1 d . U . . .
H34_B:4 H -0.469913 -0.047445 -0.320377 0.177 Uiso 1 1 calc R U . . .
C15_B:4 C -0.4965(8) 0.0667(7) -0.1028(5) 0.149(7) Uani 1 1 d . U . . .
O17_B:4 O -0.2887(4) 0.1029(4) -0.2150(3) 0.126(4) Uani 1 1 d . U . . .
O21_B:4 O -0.6109(11) -0.0397(13) -0.2242(14) 0.40(2) Uani 1 1 d . U . . .
C39_B:4 C -0.2515(7) 0.0489(7) -0.3157(6) 0.141(7) Uani 1 1 d . U . . .
H39_B:4 H -0.223657 0.044307 -0.311844 0.183 Uiso 1 1 calc R U . . .
C42_B:4 C -0.2407(6) 0.0592(7) -0.2511(5) 0.141(6) Uani 1 1 d . U . . .
H42A_B:4 H -0.254411 0.048414 -0.234843 0.184 Uiso 1 1 calc R U . . .
H42B_B:4 H -0.214907 0.047273 -0.249524 0.184 Uiso 1 1 calc R U . . .
O27_B:4 O -0.4813(7) 0.1439(8) 0.0391(5) 0.239(9) Uani 1 1 d . U . . .
O10_B:4 O -0.1487(12) 0.1622(12) -0.2883(9) 0.326(15) Uani 1 1 d . U . . .
C47_B:4 C -0.1884(8) 0.1456(8) -0.2417(7) 0.156(6) Uani 1 1 d . U . . .
C8_B:4 C -0.4185(7) 0.1607(7) -0.0556(4) 0.131(5) Uani 1 1 d . U . . .
C7_B:4 C -0.3869(6) 0.1837(7) -0.0654(5) 0.140(5) Uani 1 1 d . U . . .
H7A_B:4 H -0.364609 0.169082 -0.068755 0.182 Uiso 1 1 calc R U . . .
H7B_B:4 H -0.376268 0.198929 -0.046306 0.182 Uiso 1 1 calc R U . . .
C18_B:4 C -0.5602(7) 0.0648(7) -0.1616(5) 0.148(7) Uani 1 1 d . U . . .
H18_B:4 H -0.581375 0.068752 -0.180324 0.192 Uiso 1 1 calc R U . . .
S3_B:4 S -0.3308(3) 0.2709(2) -0.2688(2) 0.174(3) Uani 1 1 d . U . . .
S_B:4 S -0.4762(3) -0.03556(19) -0.38972(16) 0.152(2) Uani 1 1 d . U . . .
C1_B:4 C -0.4124(5) 0.2154(5) -0.1589(4) 0.117(5) Uani 1 1 d . U . . .
C19_B:4 C -0.5198(6) 0.0637(6) -0.1649(5) 0.125(5) Uani 1 1 d . U . . .
O8_B:4 O -0.2260(6) 0.0111(6) -0.3760(5) 0.205(7) Uani 1 1 d . U . . .
O19_B:4 O -0.3903(4) 0.0358(4) -0.2659(3) 0.135(4) Uani 1 1 d . U . . .
O4_B:4 O -0.4612(7) -0.0634(8) -0.3940(7) 0.303(14) Uani 1 1 d . U . . .
C37_B:4 C -0.3101(6) 0.0566(5) -0.2925(5) 0.120(5) Uani 1 1 d . U . . .
C40_B:4 C -0.2715(7) 0.0494(7) -0.3475(6) 0.142(7) Uani 1 1 d . U . . .
S1_B:4 S -0.2489(3) 0.0459(3) -0.38174(19) 0.177(3) Uani 1 1 d . U . . .
O24_B:4 O -0.6142(7) 0.0122(8) -0.1122(6) 0.234(8) Uani 1 1 d . U . . .
O13_B:4 O -0.3020(14) 0.2971(8) -0.2509(9) 0.344(15) Uani 1 1 d . U . . .
S4_B:4 S -0.5753(4) -0.0571(3) -0.2324(3) 0.215(4) Uani 1 1 d . U . . .
C9_B:4 C -0.4391(7) 0.1723(7) -0.0311(4) 0.145(6) Uani 1 1 d . U . . .
H9_B:4 H -0.434278 0.194630 -0.022110 0.188 Uiso 1 1 calc R U . . .
O12_B:4 O -0.1421(10) 0.1988(10) -0.2494(11) 0.321(14) Uani 1 1 d . U . . .
C32_B:4 C -0.4253(7) 0.0122(5) -0.3561(5) 0.129(6) Uani 1 1 d . U . . .
H32_B:4 H -0.420781 0.018227 -0.377321 0.168 Uiso 1 1 calc R U . . .
S2_B:4 S -0.1451(4) 0.1648(4) -0.2533(4) 0.222(4) Uani 1 1 d . U . . .
C17_B:4 C -0.5676(7) 0.0598(8) -0.1287(6) 0.161(7) Uani 1 1 d . U . . .
C24_B:4 C -0.5363(8) -0.0275(7) -0.2302(6) 0.154(6) Uani 1 1 d . U . . .
S6_B:4 S -0.4926(3) 0.1648(3) 0.01054(17) 0.200(4) Uani 1 1 d . U . . .
C44_B:4 C -0.2568(6) 0.1172(7) -0.2245(6) 0.133(6) Uani 1 1 d . U . . .
O16_B:4 O -0.3414(4) 0.1593(4) -0.1721(4) 0.139(4) Uani 1 1 d . U . . .
O5_B:4 O -0.4944(9) -0.0084(6) -0.4120(5) 0.262(11) Uani 1 1 d . U . . .
C4_C:1 C -0.1193(5) 0.1329(5) -0.0142(4) 0.130(5) Uani 1 1 d D U . . .
C5_C:1 C -0.1517(5) 0.1102(4) -0.0050(4) 0.119(5) Uani 1 1 d D U . . .
H5A_C:1 H -0.174943 0.124249 -0.003624 0.167 Uiso 1 1 calc R U . . .
H5B_C:1 H -0.141267 0.099365 0.016615 0.167 Uiso 1 1 calc R U . . .
H5C_C:1 H -0.159633 0.092658 -0.022117 0.167 Uiso 1 1 calc R U . . .
C2_C:1 C -0.0541(6) 0.1313(5) -0.0356(4) 0.144(5) Uani 1 1 d D U . . .
C1M_C:1 C -0.0183(7) 0.1065(6) -0.0387(8) 0.205(11) Uani 1 1 d D U . . .
H1M1_C:1 H -0.028554 0.087731 -0.053886 0.287 Uiso 1 1 calc R U . . .
H1M2_C:1 H -0.006039 0.097349 -0.016679 0.287 Uiso 1 1 calc R U . . .
H1M3_C:1 H 0.001695 0.119306 -0.047507 0.287 Uiso 1 1 calc R U . . .
C1_C:1 C -0.0392(8) 0.1618(7) -0.0124(6) 0.188(10) Uani 1 1 d D U . . .
H1A_C:1 H -0.020252 0.175218 -0.021817 0.264 Uiso 1 1 calc R U . . .
H1B_C:1 H -0.026049 0.153344 0.009683 0.264 Uiso 1 1 calc R U . . .
H1C_C:1 H -0.061981 0.176151 -0.010454 0.264 Uiso 1 1 calc R U . . .
O2_C:1 O -0.0647(5) 0.1476(5) -0.0689(4) 0.198(7) Uani 1 1 d D U . . .
H2_C:1 H -0.084617 0.160139 -0.069979 0.257 Uiso 1 1 calc R U . . .
O4_C:1 O -0.1379(4) 0.1514(3) -0.0444(3) 0.136(4) Uani 1 1 d D U . . .
H4_C:1 H -0.125570 0.147264 -0.059434 0.176 Uiso 1 1 calc R U . . .
C3_C:1 C -0.0842(5) 0.1107(6) -0.0216(6) 0.148(6) Uani 1 1 d D U . . .
H3A_C:1 H -0.070304 0.099484 -0.000685 0.193 Uiso 1 1 calc R U . . .
H3B_C:1 H -0.095403 0.092590 -0.037720 0.193 Uiso 1 1 calc R U . . .
C1_C:2 C -0.2346(9) 0.0274(6) 0.3037(6) 0.191(9) Uani 1 1 d D U . . .
H1A_C:2 H -0.261486 0.037015 0.296944 0.267 Uiso 1 1 calc R U . . .
H1B_C:2 H -0.220143 0.030762 0.285870 0.267 Uiso 1 1 calc R U . . .
H1C_C:2 H -0.220261 0.038797 0.324050 0.267 Uiso 1 1 calc R U . . .
C5_C:2 C -0.3288(6) -0.0307(7) 0.3007(4) 0.165(8) Uani 1 1 d D U . . .
H5A_C:2 H -0.357812 -0.028247 0.293264 0.232 Uiso 1 1 calc R U . . .
H5B_C:2 H -0.318621 -0.013204 0.317418 0.232 Uiso 1 1 calc R U . . .
H5C_C:2 H -0.322661 -0.053375 0.310638 0.232 Uiso 1 1 calc R U . . .
O4_C:2 O -0.3350(7) -0.0486(9) 0.2453(6) 0.284(14) Uani 1 1 d D U . . .
H4_C:2 H -0.327138 -0.047452 0.227389 0.369 Uiso 1 1 calc R U . . .
C2_C:2 C -0.2376(7) -0.0119(7) 0.3107(5) 0.175(8) Uani 1 1 d D U . . .
O2_C:2 O -0.2549(5) -0.0143(6) 0.3406(4) 0.192(7) Uani 1 1 d D U . . .
H2_C:2 H -0.240249 -0.003866 0.356462 0.250 Uiso 1 1 calc R U . . .
C3_C:2 C -0.2639(7) -0.0329(7) 0.2819(6) 0.173(8) Uani 1 1 d D U . . .
H3A_C:2 H -0.252533 -0.029686 0.261917 0.225 Uiso 1 1 calc R U . . .
H3B_C:2 H -0.260221 -0.057300 0.288154 0.225 Uiso 1 1 calc R U . . .
C1M_C:2 C -0.1936(6) -0.0270(7) 0.3184(6) 0.174(8) Uani 1 1 d D U . . .
H1M1_C:2 H -0.179198 -0.019294 0.340443 0.244 Uiso 1 1 calc R U . . .
H1M2_C:2 H -0.179536 -0.019172 0.301419 0.244 Uiso 1 1 calc R U . . .
H1M3_C:2 H -0.194823 -0.052019 0.318118 0.244 Uiso 1 1 calc R U . . .
C4_C:2 C -0.3092(7) -0.0267(7) 0.2710(5) 0.169(7) Uani 1 1 d D U . . .
C1M_C:3 C -0.5678(9) 0.2641(8) -0.1242(7) 0.229(11) Uani 1 1 d D U . . .
H1M1_C:3 H -0.582411 0.258849 -0.146910 0.321 Uiso 1 1 calc R U . . .
H1M2_C:3 H -0.547034 0.280985 -0.125021 0.321 Uiso 1 1 calc R U . . .
H1M3_C:3 H -0.586356 0.273247 -0.111310 0.321 Uiso 1 1 calc R U . . .
C5_C:3 C -0.5049(7) 0.1603(7) -0.1524(6) 0.184(8) Uani 1 1 d D U . . .
H5A_C:3 H -0.490488 0.139034 -0.145462 0.258 Uiso 1 1 calc R U . . .
H5B_C:3 H -0.489430 0.174378 -0.164735 0.258 Uiso 1 1 calc R U . . .
H5C_C:3 H -0.530955 0.155038 -0.166791 0.258 Uiso 1 1 calc R U . . .
O4_C:3 O -0.5392(8) 0.1593(7) -0.1089(6) 0.239(9) Uani 1 1 d D U . . .
H4_C:3 H -0.559719 0.170800 -0.108677 0.310 Uiso 1 1 calc R U . . .
O2_C:3 O -0.5863(7) 0.2149(7) -0.1060(5) 0.260(10) Uani 1 1 d D U . . .
H2_C:3 H -0.596214 0.224681 -0.091579 0.338 Uiso 1 1 calc R U . . .
C3_C:3 C -0.5294(9) 0.2123(7) -0.1300(6) 0.199(8) Uani 1 1 d D U . . .
H3A_C:3 H -0.549938 0.209045 -0.150820 0.259 Uiso 1 1 calc R U . . .
H3B_C:3 H -0.508746 0.227475 -0.135635 0.259 Uiso 1 1 calc R U . . .
C1_C:3 C -0.5245(9) 0.2323(10) -0.0707(5) 0.238(13) Uani 1 1 d D U . . .
H1A_C:3 H -0.517081 0.255979 -0.064714 0.333 Uiso 1 1 calc R U . . .
H1B_C:3 H -0.500251 0.218407 -0.068225 0.333 Uiso 1 1 calc R U . . .
H1C_C:3 H -0.541033 0.223460 -0.055926 0.333 Uiso 1 1 calc R U . . .
C2_C:3 C -0.5481(7) 0.2307(7) -0.1071(5) 0.186(8) Uani 1 1 d D U . . .
C4_C:3 C -0.5110(10) 0.1799(7) -0.1214(7) 0.235(14) Uani 1 1 d D U . . .
C2_C:4 C 0.0624(7) 0.2872(7) 0.3809(6) 0.201(9) Uani 1 1 d D U . . .
C4_C:4 C 0.0770(7) 0.2859(8) 0.4492(6) 0.198(10) Uani 1 1 d D U . . .
C5_C:4 C 0.1192(5) 0.2961(5) 0.4469(4) 0.130(5) Uani 1 1 d D U . . .
H5A_C:4 H 0.131707 0.309055 0.466881 0.182 Uiso 1 1 calc R U . . .
H5B_C:4 H 0.118100 0.310256 0.427076 0.182 Uiso 1 1 calc R U . . .
H5C_C:4 H 0.135009 0.275572 0.445365 0.182 Uiso 1 1 calc R U . . .
C1M_C:4 C 0.0445(9) 0.3234(7) 0.3828(6) 0.212(12) Uani 1 1 d D U . . .
H1M1_C:4 H 0.054370 0.332816 0.405207 0.297 Uiso 1 1 calc R U . . .
H1M2_C:4 H 0.015321 0.321842 0.378262 0.297 Uiso 1 1 calc R U . . .
H1M3_C:4 H 0.052542 0.338248 0.366286 0.297 Uiso 1 1 calc R U . . .
C3_C:4 C 0.0647(9) 0.2671(7) 0.4142(5) 0.199(8) Uani 1 1 d D U . . .
H3A_C:4 H 0.083694 0.248039 0.414393 0.258 Uiso 1 1 calc R U . . .
H3B_C:4 H 0.038101 0.256691 0.413038 0.258 Uiso 1 1 calc R U . . .
O2_C:4 O 0.1034(7) 0.2885(6) 0.3765(4) 0.217(8) Uani 1 1 d D U . . .
H2_C:4 H 0.103883 0.297693 0.358148 0.283 Uiso 1 1 calc R U . . .
O4_C:4 O 0.0758(8) 0.2637(9) 0.4780(5) 0.293(15) Uani 1 1 d D U . . .
H4_C:4 H 0.052138 0.258318 0.477650 0.381 Uiso 1 1 calc R U . . .
C1_C:4 C 0.0445(9) 0.2665(7) 0.3512(6) 0.209(10) Uani 1 1 d D U . . .
H1A_C:4 H 0.047596 0.278491 0.330989 0.293 Uiso 1 1 calc R U . . .
H1B_C:4 H 0.016040 0.263044 0.350518 0.293 Uiso 1 1 calc R U . . .
H1C_C:4 H 0.057969 0.244388 0.352537 0.293 Uiso 1 1 calc R U . . .
C4_C:5 C -0.1889(7) -0.2348(9) 0.2263(5) 0.218(13) Uani 1 1 d D U . . .
C1M_C:5 C -0.3005(7) -0.2277(8) 0.1781(6) 0.194(10) Uani 1 1 d D U . . .
H1M1_C:5 H -0.297810 -0.207716 0.164382 0.272 Uiso 1 1 calc R U . . .
H1M2_C:5 H -0.310656 -0.220508 0.197534 0.272 Uiso 1 1 calc R U . . .
H1M3_C:5 H -0.319274 -0.243893 0.164817 0.272 Uiso 1 1 calc R U . . .
O2_C:5 O -0.2418(6) -0.2466(7) 0.1608(4) 0.216(9) Uani 1 1 d D U . . .
H2_C:5 H -0.256708 -0.257849 0.145701 0.281 Uiso 1 1 calc R U . . .
O4_C:5 O -0.1721(5) -0.2250(6) 0.1978(4) 0.204(8) Uani 1 1 d D U . . .
H4_C:5 H -0.190268 -0.217210 0.182623 0.265 Uiso 1 1 calc R U . . .
C3_C:5 C -0.2333(5) -0.2233(7) 0.2163(5) 0.161(7) Uani 1 1 d D U . . .
H3A_C:5 H -0.244712 -0.223480 0.236440 0.209 Uiso 1 1 calc R U . . .
H3B_C:5 H -0.234123 -0.199465 0.208163 0.209 Uiso 1 1 calc R U . . .
C5_C:5 C -0.1684(7) -0.2127(7) 0.2568(5) 0.170(9) Uani 1 1 d D U . . .
H5A_C:5 H -0.139362 -0.215630 0.260824 0.239 Uiso 1 1 calc R U . . .
H5B_C:5 H -0.177759 -0.219945 0.276659 0.239 Uiso 1 1 calc R U . . .
H5C_C:5 H -0.175113 -0.188649 0.252223 0.239 Uiso 1 1 calc R U . . .
C2_C:5 C -0.2595(6) -0.2449(6) 0.1897(5) 0.150(6) Uani 1 1 d D U . . .
C1_C:5 C -0.2653(8) -0.2824(6) 0.2018(7) 0.191(9) Uani 1 1 d D U . . .
H1A_C:5 H -0.285861 -0.293946 0.185223 0.267 Uiso 1 1 calc R U . . .
H1B_C:5 H -0.273538 -0.281574 0.223206 0.267 Uiso 1 1 calc R U . . .
H1C_C:5 H -0.240050 -0.294847 0.204562 0.267 Uiso 1 1 calc R U . . .
C1_C:6 C 0.4312(5) 0.1050(5) 0.4307(3) 0.127(6) Uani 1 1 d D U . . .
H1A_C:6 H 0.450815 0.105913 0.416578 0.178 Uiso 1 1 calc R U . . .
H1B_C:6 H 0.410671 0.122387 0.423380 0.178 Uiso 1 1 calc R U . . .
H1C_C:6 H 0.418808 0.082405 0.429008 0.178 Uiso 1 1 calc R U . . .
C4_C:6 C 0.3800(5) 0.1106(5) 0.4868(4) 0.132(6) Uani 1 1 d D U . . .
C5_C:6 C 0.3622(4) 0.0866(3) 0.4592(3) 0.106(5) Uani 1 1 d D U . . .
H5A_C:6 H 0.334919 0.080818 0.460690 0.148 Uiso 1 1 calc R U . . .
H5B_C:6 H 0.378341 0.065728 0.461079 0.148 Uiso 1 1 calc R U . . .
H5C_C:6 H 0.361864 0.097475 0.437617 0.148 Uiso 1 1 calc R U . . .
O4_C:6 O 0.3465(6) 0.1314(6) 0.4948(6) 0.244(10) Uani 1 1 d D U . . .
H4_C:6 H 0.355481 0.144308 0.510909 0.317 Uiso 1 1 calc R U . . .
C3_C:6 C 0.4169(6) 0.1299(5) 0.4810(5) 0.145(6) Uani 1 1 d D U . . .
H3A_C:6 H 0.429969 0.140100 0.502704 0.189 Uiso 1 1 calc R U . . .
H3B_C:6 H 0.406911 0.149057 0.465852 0.189 Uiso 1 1 calc R U . . .
C1M_C:6 C 0.4885(8) 0.1328(9) 0.4648(6) 0.227(12) Uani 1 1 d D U . . .
H1M1_C:6 H 0.495597 0.147137 0.484700 0.318 Uiso 1 1 calc R U . . .
H1M2_C:6 H 0.482709 0.147224 0.444839 0.318 Uiso 1 1 calc R U . . .
H1M3_C:6 H 0.510795 0.117517 0.463694 0.318 Uiso 1 1 calc R U . . .
O2_C:6 O 0.4662(6) 0.0795(5) 0.4846(6) 0.247(10) Uani 1 1 d D U . . .
H2_C:6 H 0.484724 0.071153 0.476890 0.322 Uiso 1 1 calc R U . . .
C2_C:6 C 0.4519(6) 0.1117(5) 0.4664(4) 0.148(6) Uani 1 1 d D U . . .
C4_C:7 C -0.0199(9) 0.0644(6) 0.3725(8) 0.203(10) Uani 1 1 d D U . . .
C1_C:7 C -0.0569(13) -0.0268(8) 0.3797(7) 0.287(19) Uani 1 1 d D U . . .
H1A_C:7 H -0.034523 -0.040496 0.375762 0.401 Uiso 1 1 calc R U . . .
H1B_C:7 H -0.073832 -0.019976 0.358303 0.401 Uiso 1 1 calc R U . . .
H1C_C:7 H -0.072648 -0.040270 0.392310 0.401 Uiso 1 1 calc R U . . .
C2_C:7 C -0.0408(7) 0.0052(7) 0.3998(7) 0.211(10) Uani 1 1 d D U . . .
O2_C:7 O -0.0150(9) -0.0108(11) 0.4296(7) 0.368(18) Uani 1 1 d D U . . .
H2_C:7 H 0.000151 -0.025038 0.423447 0.478 Uiso 1 1 calc R U . . .
C1M_C:7 C -0.0732(11) 0.0238(7) 0.4127(14) 0.41(3) Uani 1 1 d D U . . .
H1M1_C:7 H -0.088217 0.007395 0.423180 0.580 Uiso 1 1 calc R U . . .
H1M2_C:7 H -0.091381 0.035042 0.394059 0.580 Uiso 1 1 calc R U . . .
H1M3_C:7 H -0.061042 0.040944 0.429137 0.580 Uiso 1 1 calc R U . . .
C3_C:7 C -0.0210(10) 0.0278(6) 0.3758(10) 0.248(13) Uani 1 1 d D U . . .
H3A_C:7 H 0.007284 0.020579 0.380493 0.322 Uiso 1 1 calc R U . . .
H3B_C:7 H -0.032912 0.019363 0.353125 0.322 Uiso 1 1 calc R U . . .
O4_C:7 O -0.0438(8) 0.0896(5) 0.3844(6) 0.254(10) Uani 1 1 d D U . . .
H4_C:7 H -0.058300 0.080140 0.395698 0.330 Uiso 1 1 calc R U . . .
C5_C:7 C -0.0043(9) 0.0793(8) 0.3432(6) 0.214(11) Uani 1 1 d D U . . .
H5A_C:7 H -0.026809 0.088018 0.326274 0.299 Uiso 1 1 calc R U . . .
H5B_C:7 H 0.009415 0.061416 0.333305 0.299 Uiso 1 1 calc R U . . .
H5C_C:7 H 0.014327 0.097918 0.351160 0.299 Uiso 1 1 calc R U . . .
C4_C:8 C -0.4206(8) -0.0414(10) -0.0545(6) 0.238(16) Uani 1 1 d D U . . .
C5_C:8 C -0.4284(12) -0.0232(9) -0.0230(7) 0.248(16) Uani 1 1 d D U . . .
H5A_C:8 H -0.403053 -0.020202 -0.006797 0.348 Uiso 1 1 calc R U . . .
H5B_C:8 H -0.446520 -0.037043 -0.013029 0.348 Uiso 1 1 calc R U . . .
H5C_C:8 H -0.440488 -0.000828 -0.029214 0.348 Uiso 1 1 calc R U . . .
O2_C:8 O -0.3945(6) -0.0500(7) -0.1189(6) 0.246(10) Uani 1 1 d D U . . .
H2_C:8 H -0.392713 -0.061320 -0.135818 0.320 Uiso 1 1 calc R U . . .
C3_C:8 C -0.4413(10) -0.0247(9) -0.0867(6) 0.220(11) Uani 1 1 d D U . . .
H3A_C:8 H -0.430193 -0.001523 -0.087580 0.286 Uiso 1 1 calc R U . . .
H3B_C:8 H -0.469986 -0.022344 -0.086708 0.286 Uiso 1 1 calc R U . . .
O4_C:8 O -0.3797(6) -0.0519(6) -0.0524(5) 0.220(8) Uani 1 1 d D U . . .
H4_C:8 H -0.371198 -0.061841 -0.034210 0.286 Uiso 1 1 calc R U . . .
C1M_C:8 C -0.4590(15) -0.0804(10) -0.1183(14) 0.38(3) Uani 1 1 d D U . . .
H1M1_C:8 H -0.485987 -0.076635 -0.114782 0.531 Uiso 1 1 calc R U . . .
H1M2_C:8 H -0.443905 -0.094514 -0.100156 0.531 Uiso 1 1 calc R U . . .
H1M3_C:8 H -0.460479 -0.092024 -0.139634 0.531 Uiso 1 1 calc R U . . .
C1_C:8 C -0.4593(10) -0.0239(13) -0.1486(7) 0.33(2) Uani 1 1 d D U . . .
H1A_C:8 H -0.440706 -0.017444 -0.162588 0.459 Uiso 1 1 calc R U . . .
H1B_C:8 H -0.470434 -0.003291 -0.140647 0.459 Uiso 1 1 calc R U . . .
H1C_C:8 H -0.480934 -0.037702 -0.161677 0.459 Uiso 1 1 calc R U . . .
C2_C:8 C -0.4370(7) -0.0446(7) -0.1187(6) 0.199(9) Uani 1 1 d D U . . .
C1M_C:9 C 0.3538(12) 0.2793(17) 0.3158(12) 0.45(4) Uani 1 1 d D U . . .
H1M1_C:9 H 0.326664 0.287634 0.314896 0.630 Uiso 1 1 calc R U . . .
H1M2_C:9 H 0.369585 0.281346 0.338713 0.630 Uiso 1 1 calc R U . . .
H1M3_C:9 H 0.352789 0.255365 0.308916 0.630 Uiso 1 1 calc R U . . .
O2_C:9 O 0.3889(11) 0.2767(8) 0.2707(11) 0.42(2) Uani 1 1 d D U . . .
H2_C:9 H 0.412814 0.272357 0.279141 0.550 Uiso 1 1 calc R U . . .
C4_C:9 C 0.411(3) 0.3561(13) 0.2920(14) 0.54(4) Uani 1 1 d D U . . .
C5_C:9 C 0.3909(14) 0.3912(12) 0.2905(17) 0.44(4) Uani 1 1 d D U . . .
H5A_C:9 H 0.400406 0.405757 0.274451 0.612 Uiso 1 1 calc R U . . .
H5B_C:9 H 0.397460 0.401866 0.312628 0.612 Uiso 1 1 calc R U . . .
H5C_C:9 H 0.361916 0.388408 0.283528 0.612 Uiso 1 1 calc R U . . .
C1_C:9 C 0.3415(12) 0.3197(12) 0.2655(12) 0.54(4) Uani 1 1 d D U . . .
H1A_C:9 H 0.330291 0.303847 0.247464 0.755 Uiso 1 1 calc R U . . .
H1B_C:9 H 0.353830 0.339025 0.256402 0.755 Uiso 1 1 calc R U . . .
H1C_C:9 H 0.320265 0.328013 0.275958 0.755 Uiso 1 1 calc R U . . .
C3_C:9 C 0.4075(18) 0.3248(14) 0.3116(12) 0.51(3) Uani 1 1 d D U . . .
H3A_C:9 H 0.401349 0.331211 0.333239 0.660 Uiso 1 1 calc R U . . .
H3B_C:9 H 0.433184 0.312267 0.316177 0.660 Uiso 1 1 calc R U . . .
C2_C:9 C 0.3736(14) 0.3010(12) 0.2919(12) 0.48(4) Uani 1 1 d D U . . .
O4_C:9 O 0.4187(14) 0.3429(10) 0.2608(14) 0.55(4) Uani 1 1 d D U . . .
H4_C:9 H 0.424914 0.322300 0.263067 0.715 Uiso 1 1 calc R U . . .
C1_C:10 C 0.1518(13) 0.4672(11) 0.1797(11) 0.35(2) Uani 1 1 d D U . . .
H1A_C:10 H 0.169609 0.486664 0.186606 0.486 Uiso 1 1 calc R U . . .
H1B_C:10 H 0.127190 0.475053 0.164819 0.486 Uiso 1 1 calc R U . . .
H1C_C:10 H 0.165118 0.450541 0.168029 0.486 Uiso 1 1 calc R U . . .
C1M_C:10 C 0.0990(10) 0.4630(7) 0.2114(12) 0.36(3) Uani 1 1 d D U . . .
H1M1_C:10 H 0.096861 0.486757 0.203797 0.502 Uiso 1 1 calc R U . . .
H1M2_C:10 H 0.093783 0.461678 0.233874 0.502 Uiso 1 1 calc R U . . .
H1M3_C:10 H 0.079488 0.449036 0.196111 0.502 Uiso 1 1 calc R U . . .
C3_C:10 C 0.1362(11) 0.4105(7) 0.2075(14) 0.36(2) Uani 1 1 d D U . . .
H3A_C:10 H 0.138199 0.406318 0.184167 0.472 Uiso 1 1 calc R U . . .
H3B_C:10 H 0.160916 0.400864 0.221527 0.472 Uiso 1 1 calc R U . . .
C2_C:10 C 0.1413(9) 0.4497(8) 0.2120(10) 0.291(18) Uani 1 1 d D U . . .
O4_C:10 O 0.0840(18) 0.3698(19) 0.1816(13) 0.63(5) Uani 1 1 d D U . . .
H4_C:10 H 0.070803 0.384123 0.168574 0.814 Uiso 1 1 calc R U . . .
C4_C:10 C 0.1041(16) 0.3869(11) 0.2128(15) 0.50(4) Uani 1 1 d D U . . .
O2_C:10 O 0.1718(13) 0.4578(15) 0.2423(11) 0.46(3) Uani 1 1 d D U . . .
H2_C:10 H 0.193532 0.448889 0.241070 0.598 Uiso 1 1 calc R U . . .
C5_C:10 C 0.1178(14) 0.3564(7) 0.2374(11) 0.32(2) Uani 1 1 d D U . . .
H5A_C:10 H 0.119854 0.335628 0.224572 0.442 Uiso 1 1 calc R U . . .
H5B_C:10 H 0.098200 0.352847 0.251231 0.442 Uiso 1 1 calc R U . . .
H5C_C:10 H 0.143870 0.361599 0.251734 0.442 Uiso 1 1 calc R U . . .
C3_D:101 C -0.0229(10) -0.0897(13) 0.0836(8) 0.35(3) Uani 1 1 d D U . . .
H3A_D:101 H 0.005065 -0.090770 0.080863 0.451 Uiso 1 1 calc R U . . .
H3B_D:101 H -0.022268 -0.082333 0.106784 0.451 Uiso 1 1 calc R U . . .
C2_D:101 C -0.0456(13) -0.0630(13) 0.0595(10) 0.42(3) Uani 1 1 d D U . . .
H2_D:101 H -0.025623 -0.044218 0.060154 0.550 Uiso 1 1 calc R U . . .
C1_D:101 C -0.0797(13) -0.0457(14) 0.0718(12) 0.42(3) Uani 1 1 d D U . . .
H1A_D:101 H -0.079173 -0.021185 0.066345 0.547 Uiso 1 1 calc R U . . .
H1B_D:101 H -0.105069 -0.055057 0.058553 0.547 Uiso 1 1 calc R U . . .
O3_D:101 O -0.040(3) -0.1235(17) 0.079(3) 0.82(8) Uani 1 1 d D U . . .
H3_D:101 H -0.059883 -0.124592 0.087584 1.063 Uiso 1 1 calc R U . . .
O2_D:101 O -0.0546(14) -0.0740(12) 0.0239(8) 0.43(2) Uani 1 1 d D U . . .
H2A_D:101 H -0.048663 -0.094564 0.022727 0.555 Uiso 1 1 calc R U . . .
O1_D:101 O -0.0814(10) -0.0483(8) 0.1068(13) 0.45(3) Uani 1 1 d D U . . .
H1_D:101 H -0.079563 -0.068818 0.112666 0.579 Uiso 1 1 calc R U . . .
C3_D:102 C -0.2617(9) -0.1550(9) 0.1132(8) 0.300(15) Uani 1 1 d D U . . .
H3A_D:102 H -0.277513 -0.164011 0.128738 0.389 Uiso 1 1 calc R U . . .
H3B_D:102 H -0.265165 -0.129883 0.111851 0.389 Uiso 1 1 calc R U . . .
O1_D:102 O -0.1566(10) -0.1539(8) 0.1717(10) 0.40(2) Uani 1 1 d D U . . .
H1_D:102 H -0.154324 -0.174866 0.175685 0.518 Uiso 1 1 calc R U . . .
O2_D:102 O -0.1965(10) -0.1515(6) 0.1001(7) 0.334(15) Uani 1 1 d D U . . .
H2_D:102 H -0.179661 -0.136657 0.108329 0.434 Uiso 1 1 calc R U . . .
O3_D:102 O -0.2754(16) -0.1701(7) 0.0801(11) 0.46(3) Uani 1 1 d D U . . .
H3_D:102 H -0.271755 -0.191231 0.081352 0.595 Uiso 1 1 calc R U . . .
C2_D:102 C -0.2170(9) -0.1639(7) 0.1259(6) 0.255(11) Uani 1 1 d D U . . .
H2A_D:102 H -0.213684 -0.189187 0.128497 0.332 Uiso 1 1 calc R U . . .
C1_D:102 C -0.1977(10) -0.1459(8) 0.1588(7) 0.252(13) Uani 1 1 d D U . . .
H1A_D:102 H -0.200121 -0.120950 0.155229 0.328 Uiso 1 1 calc R U . . .
H1B_D:102 H -0.212989 -0.151946 0.175831 0.328 Uiso 1 1 calc R U . . .
O_S:1 O 0.1860(8) 0.1361(7) 0.0516(6) 0.243(9) Uiso 1 1 d . . . . .
O_S:2 O 0.6911(6) 0.1052(6) 0.5560(5) 0.202(7) Uiso 1 1 d . . . . .
O_S:3 O -0.4200(9) 0.1464(9) 0.1926(7) 0.279(12) Uiso 1 1 d . . . . .
O_S:4 O -0.1052(8) -0.0831(7) -0.0879(6) 0.243(9) Uiso 1 1 d . . . . .
O_S:5 O 0.3971(8) 0.3319(7) 0.4168(6) 0.237(9) Uiso 1 1 d . . . . .
O_S:6 O -0.4266(8) 0.3211(8) -0.2580(6) 0.246(9) Uiso 1 1 d . . . . .
O_S:7 O -0.4237(10) 0.0774(9) 0.2312(8) 0.303(13) Uiso 1 1 d . . . . .
O_S:8 O 0.0364(15) 0.3652(14) 0.4693(12) 0.41(2) Uiso 1 1 d . . . . .
O_S:9 O 0.3837(11) -0.0090(11) 0.4039(10) 0.341(15) Uiso 1 1 d . . . . .
O_S:10 O -0.0049(16) 0.1525(16) 0.6344(14) 0.43(2) Uiso 1 1 d . . . . .
O_S:11 O -0.3997(8) -0.1977(7) 0.0486(6) 0.254(9) Uiso 1 1 d . . . . .
O_S:12 O 0.460(3) 0.287(3) 0.362(2) 0.69(6) Uiso 1 1 d . . . . .
O_S:13 O -0.0560(11) 0.3141(10) 0.0494(9) 0.321(14) Uiso 1 1 d . . . . .
O_S:14 O -0.5476(16) -0.1221(16) -0.2941(13) 0.44(3) Uiso 1 1 d . . . . .
O_S:15 O 0.3479(10) 0.0092(9) 0.3441(9) 0.319(14) Uiso 1 1 d . . . . .
O_S:16 O -0.1432(10) 0.0000(12) 0.4287(10) 0.357(18) Uiso 1 1 d . . . . .
O_S:17 O -0.4616(13) -0.1222(13) -0.2073(11) 0.380(19) Uiso 1 1 d . . . . .
O_S:18 O 0.1132(10) 0.3345(9) 0.3254(8) 0.293(13) Uiso 1 1 d . . . . .
O_S:19 O -0.2882(14) 0.4717(13) -0.2690(12) 0.39(2) Uiso 1 1 d . . . . .
O_S:20 O 0.1705(8) 0.3774(7) 0.3304(6) 0.249(9) Uiso 1 1 d . . . . .
O_S:21 O -0.4210(8) 0.3559(8) -0.1991(7) 0.251(10) Uiso 1 1 d . . . . .
O_S:22 O 0.0766(7) -0.1120(7) 0.3022(6) 0.233(9) Uiso 1 1 d . . . . .
O_S:23 O 0.0672(8) -0.0775(8) 0.2390(7) 0.258(10) Uiso 1 1 d . . . . .
O_S:24 O -0.3953(10) -0.0899(10) -0.1793(9) 0.312(14) Uiso 1 1 d . . . . .
O_S:25 O -0.5636(15) -0.0660(12) 0.1430(12) 0.40(2) Uiso 1 1 d . . . . .
O_S:26 O -0.5771(9) 0.3883(8) -0.3307(7) 0.285(11) Uiso 1 1 d . . . . .
O_S:27 O -0.0363(13) 0.2828(12) 0.6382(11) 0.362(17) Uiso 1 1 d . . . . .
O_S:28 O 0.0887(10) 0.1684(9) -0.0355(8) 0.304(13) Uiso 1 1 d . . . . .
O_S:29 O 0.5371(10) 0.1957(10) 0.4034(9) 0.315(13) Uiso 1 1 d . . . . .
O_S:30 O -0.4604(6) -0.0116(5) 0.2466(5) 0.203(6) Uiso 1 1 d . . . . .
O_S:31 O 0.0649(14) 0.0554(12) -0.0596(11) 0.40(2) Uiso 1 1 d . . . . .
O_S:32 O -0.2046(18) 0.1822(14) -0.3482(15) 0.48(3) Uiso 1 1 d . . . . .
O_S:33 O 0.0551(11) 0.1188(10) -0.0909(9) 0.318(14) Uiso 1 1 d . . . . .
O_S:34 O 0.3010(12) 0.1070(11) 0.1482(10) 0.343(16) Uiso 1 1 d . . . . .
O_S:35 O 0.1273(11) 0.1908(11) 0.7642(9) 0.330(15) Uiso 1 1 d . . . . .
O_S:36 O -0.4676(14) 0.1827(13) 0.2598(11) 0.384(19) Uiso 1 1 d . . . . .
O_S:37 O 0.1224(14) 0.0406(13) 0.0618(12) 0.39(2) Uiso 1 1 d . . . . .
O_S:38 O -0.4439(13) -0.1709(12) -0.0815(11) 0.374(18) Uiso 1 1 d . . . . .
O_S:39 O -0.0929(8) 0.1027(8) 0.4371(7) 0.270(10) Uiso 1 1 d . . . . .
O_S:40 O -0.5902(7) 0.1279(7) -0.0684(6) 0.234(8) Uiso 1 1 d . . . . .
O_S:41 O -0.0215(17) 0.2150(17) 0.4955(15) 0.46(3) Uiso 1 1 d . . . . .
O_S:42 O -0.0032(17) 0.2646(16) -0.0367(9) 0.46(3) Uiso 1 1 d . . . . .
O_S:43 O 0.067(2) 0.0009(18) -0.1275(17) 0.48(3) Uiso 1 1 d . . . . .
O_S:44 O 0.086(3) -0.002(2) 0.081(2) 0.63(5) Uiso 1 1 d . . . . .
O_S:45 O -0.0108(7) 0.2609(6) 0.0181(5) 0.227(7) Uiso 1 1 d . U . . .
O_S:46 O 0.0216(7) 0.2335(7) 0.0260(6) 0.245(8) Uiso 1 1 d . U . . .
O_S:47 O 0.2319(12) 0.4980(13) 0.4556(10) 0.40(2) Uiso 1 1 d . . . . .
O_S:48 O -0.3011(7) -0.2477(6) -0.0675(6) 0.240(8) Uiso 1 1 d . . . . .
O_S:49 O -0.1212(11) -0.1118(10) 0.1182(9) 0.323(14) Uiso 1 1 d . . . . .
O_S:50 O -0.2163(15) 0.3544(14) 0.0488(12) 0.40(2) Uiso 1 1 d . . . . .
O_S:51 O -0.584(2) -0.0828(19) 0.0215(17) 0.50(3) Uiso 1 1 d . . . . .
O_S:52 O -0.1194(11) -0.1613(11) 0.0571(10) 0.345(16) Uiso 1 1 d . . . . .
O_S:53 O -0.2945(13) 0.4037(12) -0.1805(11) 0.378(18) Uiso 1 1 d . . . . .
O_S:54 O -0.0304(9) 0.3467(8) 0.1437(7) 0.286(11) Uiso 1 1 d . . . . .
O_S:55 O -0.0123(18) 0.0824(17) 0.6018(15) 0.46(3) Uiso 1 1 d . . . . .
O_S:56 O 0.4415(11) 0.1013(10) 0.3651(7) 0.327(14) Uiso 1 1 d . . . . .
O_S:57 O 0.367(2) 0.1883(19) 0.2095(17) 0.49(3) Uiso 1 1 d . . . . .
O_S:58 O 0.299(2) 0.434(2) 0.535(2) 0.56(4) Uiso 1 1 d . . . . .
O_S:59 O 0.4046(9) 0.3932(9) 0.5575(8) 0.299(12) Uiso 1 1 d . . . . .
O_S:60 O 0.1757(9) 0.4861(10) 0.4179(8) 0.322(13) Uiso 1 1 d . . . . .
O_S:61 O 0.239(2) 0.409(2) 0.6344(18) 0.52(4) Uiso 1 1 d . . . . .
O_S:62 O -0.6533(19) 0.1675(17) -0.0473(15) 0.48(3) Uiso 1 1 d . . . . .
O_S:63 O 0.2063(11) -0.1530(10) 0.3031(9) 0.309(14) Uiso 1 1 d . . . . .
O_S:64 O 0.5405(12) 0.2795(12) 0.3573(10) 0.363(17) Uiso 1 1 d . . . . .
O_S:65 O -0.0273(13) 0.1474(12) -0.1144(11) 0.368(18) Uiso 1 1 d . . . . .
O_S:66 O -0.0944(16) 0.1594(15) -0.1737(10) 0.45(2) Uiso 1 1 d . . . . .
O_S:67 O -0.1748(9) 0.2386(8) -0.1612(7) 0.275(11) Uiso 1 1 d . . . . .
O_S:68 O -0.190(2) 0.2709(18) -0.2099(13) 0.50(3) Uiso 1 1 d . . . . .
O_S:69 O -0.338(2) 0.409(2) -0.3007(19) 0.53(4) Uiso 1 1 d . . . . .
O_S:70 O -0.3264(15) 0.3649(14) -0.3515(12) 0.42(2) Uiso 1 1 d . . . . .
O_S:71 O -0.4141(14) 0.2308(13) -0.4310(13) 0.42(2) Uiso 1 1 d . . . . .
O_S:72 O -0.443(2) 0.281(3) -0.493(2) 0.74(6) Uiso 1 1 d . . . . .
O_S:73 O -0.3693(13) 0.1886(12) -0.4392(11) 0.372(19) Uiso 1 1 d . . . . .
O_S:74 O -0.2665(16) 0.1634(16) -0.4501(13) 0.44(2) Uiso 1 1 d . . . . .
O_S:75 O -0.2054(12) 0.3794(11) -0.2501(10) 0.335(15) Uiso 1 1 d . . . . .
O_S:76 O -0.3646(14) 0.4028(13) -0.1857(12) 0.39(2) Uiso 1 1 d . . . . .
O_S:77 O 0.0409(12) 0.4648(11) 0.1376(10) 0.340(16) Uiso 1 1 d . . . . .
O_S:78 O -0.5405(18) -0.0227(14) 0.1128(15) 0.46(3) Uiso 1 1 d . . . . .
O_S:79 O -0.587(3) -0.137(2) -0.003(2) 0.61(5) Uiso 1 1 d . . . . .
O_S:80 O -0.531(3) -0.146(3) -0.132(2) 0.62(5) Uiso 1 1 d . . . . .
O_S:81 O 0.4692(15) 0.0328(14) 0.4103(12) 0.42(2) Uiso 1 1 d . . . . .
O_S:82 O 0.3967(12) 0.0442(11) 0.3321(11) 0.369(18) Uiso 1 1 d . . . . .
O_S:83 O 0.3376(16) -0.0097(15) 0.2391(13) 0.42(2) Uiso 1 1 d . . . . .
O_S:84 O 0.3859(13) 0.2932(15) 0.1542(14) 0.44(2) Uiso 1 1 d . . . . .
O_S:85 O 0.3184(16) 0.3572(15) 0.1780(14) 0.41(2) Uiso 1 1 d . . . . .
O_S:86 O 0.3210(12) 0.2821(12) 0.1599(11) 0.373(18) Uiso 1 1 d . . . . .
O_S:87 O 0.4583(12) 0.3780(11) 0.4324(10) 0.342(15) Uiso 1 1 d . . . . .
O_S:88 O 0.4959(18) 0.4113(17) 0.5161(15) 0.47(3) Uiso 1 1 d . . . . .
O_S:89 O 0.4662(12) 0.4209(13) 0.5662(13) 0.40(2) Uiso 1 1 d . . . . .
O_S:90 O 0.0483(11) 0.2082(10) -0.0132(9) 0.342(16) Uiso 1 1 d . . . . .
O_S:91 O 0.587(2) 0.007(2) 0.437(2) 0.54(4) Uiso 1 1 d . . . . .
O_S:92 O -0.2411(17) 0.2876(16) -0.3200(14) 0.43(2) Uiso 1 1 d . . . . .
O_S:93 O -0.1978(17) 0.2413(13) -0.3391(15) 0.45(3) Uiso 1 1 d . . . . .
O_S:94 O -0.563(2) 0.227(2) 0.0200(19) 0.58(4) Uiso 1 1 d . . . . .
O_S:95 O -0.7125(8) 0.0281(8) -0.2005(8) 0.291(11) Uiso 1 1 d . . . . .
O_S:96 O -0.6579(10) -0.0048(10) -0.2000(10) 0.347(16) Uiso 1 1 d . . . . .
O_S:97 O -0.6420(19) -0.1701(18) -0.3398(16) 0.48(3) Uiso 1 1 d . . . . .
O_S:98 O -0.6744(17) -0.1218(16) -0.4472(14) 0.44(3) Uiso 1 1 d . . . . .
O_S:99 O -0.469(2) -0.141(2) -0.0244(18) 0.54(4) Uiso 1 1 d . . . . .
O_S:100 O -0.733(3) 0.000(3) -0.255(2) 0.62(5) Uiso 1 1 d . . . . .
O_S:101 O -0.689(2) -0.037(2) -0.288(2) 0.53(4) Uiso 1 1 d . . . . .
O_S:102 O 0.108(4) 0.277(4) -0.071(3) 0.79(8) Uiso 1 1 d . . . . .
O_S:103 O 0.1768(17) 0.1478(16) -0.0105(14) 0.46(3) Uiso 1 1 d . . . . .
O_S:104 O 0.254(3) 0.084(3) 0.055(2) 0.58(5) Uiso 1 1 d . . . . .
O_S:105 O 0.0680(15) -0.0041(13) 0.1328(12) 0.40(2) Uiso 1 1 d . . . . .
O_S:106 O -0.2217(17) 0.2383(16) 0.2279(14) 0.44(3) Uiso 1 1 d . . . . .
O_S:107 O -0.0626(12) 0.2821(11) 0.3650(11) 0.367(17) Uiso 1 1 d . . . . .
O_S:108 O 0.2252(17) -0.0591(16) 0.1634(14) 0.45(3) Uiso 1 1 d . . . . .
O_S:109 O -0.1829(11) -0.1863(12) 0.0479(12) 0.384(19) Uiso 1 1 d . . . . .
O_S:110 O 0.5889(17) 0.1231(17) 0.4727(14) 0.44(3) Uiso 1 1 d . . . . .
O_S:111 O 0.1004(11) 0.0959(9) -0.0231(9) 0.324(14) Uiso 1 1 d . . . . .
O_S:112 O 0.0876(19) 0.0436(12) -0.0024(16) 0.49(3) Uiso 1 1 d . . . . .
O_S:113 O -0.152(2) 0.3360(19) -0.0976(17) 0.51(3) Uiso 1 1 d . . . . .
O_S:114 O 0.206(2) 0.032(2) 0.0668(18) 0.52(4) Uiso 1 1 d . . . . .
O_S:115 O 0.127(3) -0.037(3) 0.1457(14) 0.74(7) Uiso 1 1 d . . . . .
O_S:116 O 0.059(3) -0.243(3) 0.294(2) 0.62(5) Uiso 1 1 d . . . . .
O_S:117 O 0.0820(15) -0.1586(14) 0.2130(13) 0.41(2) Uiso 1 1 d . . . . .
O_S:118 O 0.0294(16) -0.0921(15) 0.1817(14) 0.44(2) Uiso 1 1 d . . . . .
O_S:119 O 0.0730(9) 0.1519(8) 0.7252(8) 0.279(12) Uiso 1 1 d . . . . .
O_S:120 O 0.0780(14) 0.0982(14) 0.6926(12) 0.38(2) Uiso 1 1 d . . . . .
O_S:121 O -0.556(2) -0.131(2) -0.366(2) 0.60(4) Uiso 1 1 d . . . . .
O_S:122 O -0.2174(19) 0.0203(11) 0.3924(16) 0.48(3) Uiso 1 1 d . . . . .
O_S:123 O -0.206(2) -0.059(2) 0.4101(19) 0.59(4) Uiso 1 1 d . . . . .
O_S:124 O -0.3626(9) 0.0576(8) 0.2826(8) 0.280(11) Uiso 1 1 d . . . . .
O_S:125 O -0.4650(17) 0.0499(16) 0.3194(15) 0.47(3) Uiso 1 1 d . . . . .
O_S:126 O -0.418(4) -0.010(4) 0.377(3) 0.80(7) Uiso 1 1 d . . . . .
O_S:127 O -0.322(5) 0.310(2) -0.373(4) 1.04(13) Uiso 1 1 d . . . . .
O_S:128 O -0.237(3) 0.260(3) 0.1734(19) 0.69(6) Uiso 1 1 d . . . . .
O_S:129 O -0.1702(15) 0.3152(15) 0.2144(13) 0.41(2) Uiso 1 1 d . . . . .
O_S:130 O -0.094(2) 0.250(2) 0.4521(19) 0.55(4) Uiso 1 1 d . . . . .
O_S:131 O 0.0912(19) -0.2111(18) 0.2437(17) 0.49(3) Uiso 1 1 d . . . . .
O_S:132 O -0.405(2) 0.1566(19) 0.3001(16) 0.49(3) Uiso 1 1 d . . . . .
O_S:133 O 0.0639(8) -0.0639(7) 0.4797(7) 0.262(10) Uiso 1 1 d . . . . .
O_S:134 O -0.3708(12) 0.3902(12) -0.0989(10) 0.344(16) Uiso 1 1 d . . . . .
O_S:135 O 0.1187(13) -0.1521(13) 0.3917(11) 0.367(19) Uiso 1 1 d . . . . .
O_S:136 O -0.3640(12) -0.2640(12) 0.0696(10) 0.357(18) Uiso 1 1 d . . . . .
O_S:137 O -0.2848(10) -0.2351(8) 0.0940(8) 0.306(12) Uiso 1 1 d . . . . .
O_S:138 O -0.2781(13) -0.2927(9) 0.1062(11) 0.378(19) Uiso 1 1 d . . . . .
O_S:139 O 0.300(2) 0.283(2) 0.2094(12) 0.58(4) Uiso 1 1 d . . . . .
O_S:140 O 0.5704(13) 0.0614(13) 0.4635(11) 0.377(19) Uiso 1 1 d . . . . .
O_S:141 O 0.5150(16) 0.0390(13) 0.481(2) 0.60(5) Uiso 1 1 d . . . . .
O_S:142 O 0.110(3) -0.019(3) 0.651(3) 0.74(6) Uiso 1 1 d . . . . .
O_S:143 O -0.0274(16) 0.3356(14) 0.4552(13) 0.42(2) Uiso 1 1 d . . . . .
O_S:144 O -0.0739(17) 0.3435(16) 0.3961(14) 0.46(3) Uiso 1 1 d . . . . .
O_S:145 O -0.1588(14) -0.2782(13) 0.1341(12) 0.40(2) Uiso 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
C_A:1 N_A:1 1.493(12) . ?
C1_A:1 N_A:1 1.512(11) . ?
C2_A:1 N_A:1 1.474(12) . ?
C3_A:1 C4_A:1 1.3900 . ?
C3_A:1 C8_A:1 1.3900 . ?
C3_A:1 N_A:1 1.493(6) . ?
C4_A:1 C5_A:1 1.3900 . ?
C5_A:1 C6_A:1 1.3900 . ?
C6_A:1 C7_A:1 1.3900 . ?
C6_A:1 C9_A:1 1.538(19) . ?
C7_A:1 C8_A:1 1.3900 . ?
C9_A:1 C10_A:1 1.39(2) . ?
C9_A:1 C28_A:1 1.42(2) . ?
C10_A:1 N7_A:1 1.45(2) . ?
C10_A:1 C11_A:1 1.47(2) . ?
C11_A:1 C12_A:1 1.35(2) . ?
C12_A:1 C13_A:1 1.43(2) . ?
C13_A:1 C14_A:1 1.41(3) . ?
C13_A:1 N7_A:1 1.41(2) . ?
C14_A:1 C15_A:1 1.41(2) . ?
C14_A:1 C47_A:1 1.50(2) . ?
C15_A:1 N1_A:1 1.42(2) . ?
C15_A:1 C16_A:1 1.41(2) . ?
C16_A:1 C17_A:1 1.31(2) . ?
C17_A:1 C18_A:1 1.47(2) . ?
C18_A:1 C19_A:1 1.38(2) . ?
C18_A:1 N1_A:1 1.41(2) . ?
C19_A:1 C20_A:1 1.43(2) . ?
C19_A:1 C38_A:1 1.484(18) . ?
C20_A:1 N2_A:1 1.31(2) . ?
C20_A:1 C21_A:1 1.43(2) . ?
C21_A:1 C22_A:1 1.27(2) . ?
C22_A:1 C23_A:1 1.41(2) . ?
C23_A:1 N2_A:1 1.38(2) . ?
C23_A:1 C24_A:1 1.41(2) . ?
C24_A:1 C25_A:1 1.40(2) . ?
C24_A:1 C29_A:1 1.508(18) . ?
C25_A:1 N3_A:1 1.33(2) . ?
C25_A:1 C26_A:1 1.43(3) . ?
C26_A:1 C27_A:1 1.37(2) . ?
C27_A:1 C28_A:1 1.32(3) . ?
C28_A:1 N3_A:1 1.36(2) . ?
C29_A:1 C30_A:1 1.3900 . ?
C29_A:1 C34_A:1 1.3900 . ?
C30_A:1 C31_A:1 1.3900 . ?
C31_A:1 C32_A:1 1.3900 . ?
C32_A:1 C33_A:1 1.3900 . ?
C32_A:1 N4_A:1 1.477(11) . ?
C33_A:1 C34_A:1 1.3900 . ?
C35_A:1 N4_A:1 1.504(13) . ?
C36_A:1 N4_A:1 1.522(13) . ?
C37_A:1 N4_A:1 1.482(13) . ?
C38_A:1 C39_A:1 1.3900 . ?
C38_A:1 C43_A:1 1.3900 . ?
C39_A:1 C40_A:1 1.3900 . ?
C40_A:1 C41_A:1 1.3900 . ?
C41_A:1 C42_A:1 1.3900 . ?
C41_A:1 N5_A:1 1.495(10) . ?
C42_A:1 C43_A:1 1.3900 . ?
C44_A:1 N5_A:1 1.518(12) . ?
C45_A:1 N5_A:1 1.496(12) . ?
C46_A:1 N5_A:1 1.505(11) . ?
C47_A:1 C48_A:1 1.3900 . ?
C47_A:1 C52_A:1 1.3900 . ?
C48_A:1 C49_A:1 1.3900 . ?
C49_A:1 C50_A:1 1.3900 . ?
C50_A:1 C51_A:1 1.3900 . ?
C50_A:1 N6_A:1 1.482(12) . ?
C51_A:1 C52_A:1 1.3900 . ?
C53_A:1 N6_A:1 1.506(14) . ?
C54_A:1 N6_A:1 1.509(14) . ?
C55_A:1 N6_A:1 1.513(13) . ?
C_A:2 N_A:2 1.524(14) . ?
C1_A:2 N_A:2 1.516(13) . ?
C2_A:2 N_A:2 1.525(13) . ?
C3_A:2 C4_A:2 1.3900 . ?
C3_A:2 C8_A:2 1.3900 . ?
C3_A:2 N_A:2 1.500(7) . ?
C4_A:2 C5_A:2 1.3900 . ?
C5_A:2 C6_A:2 1.3900 . ?
C6_A:2 C7_A:2 1.3900 . ?
C6_A:2 C9_A:2 1.47(2) . ?
C7_A:2 C8_A:2 1.3900 . ?
C9_A:2 C10_A:2 1.38(3) . ?
C9_A:2 C28_A:2 1.39(2) . ?
C10_A:2 N7_A:2 1.37(2) . ?
C10_A:2 C11_A:2 1.42(3) . ?
C11_A:2 C12_A:2 1.35(2) . ?
C12_A:2 C13_A:2 1.39(3) . ?
C13_A:2 C14_A:2 1.37(3) . ?
C13_A:2 N7_A:2 1.40(2) . ?
C14_A:2 C47_A:2 1.46(2) . ?
C14_A:2 C15_A:2 1.51(3) . ?
C15_A:2 N1_A:2 1.39(2) . ?
C15_A:2 C16_A:2 1.44(3) . ?
C16_A:2 C17_A:2 1.30(2) . ?
C17_A:2 C18_A:2 1.49(3) . ?
C18_A:2 C19_A:2 1.38(3) . ?
C18_A:2 N1_A:2 1.41(2) . ?
C19_A:2 C20_A:2 1.34(3) . ?
C19_A:2 C38_A:2 1.57(2) . ?
C20_A:2 C21_A:2 1.31(2) . ?
C20_A:2 N2_A:2 1.38(2) . ?
C21_A:2 C22_A:2 1.35(3) . ?
C22_A:2 C23_A:2 1.49(3) . ?
C23_A:2 C24_A:2 1.33(3) . ?
C23_A:2 N2_A:2 1.43(2) . ?
C24_A:2 C25_A:2 1.41(2) . ?
C24_A:2 C29_A:2 1.47(2) . ?
C25_A:2 N3_A:2 1.36(2) . ?
C25_A:2 C26_A:2 1.50(3) . ?
C26_A:2 C27_A:2 1.34(2) . ?
C27_A:2 C28_A:2 1.47(2) . ?
C28_A:2 N3_A:2 1.43(2) . ?
C29_A:2 C30_A:2 1.3900 . ?
C29_A:2 C34_A:2 1.3900 . ?
C30_A:2 C31_A:2 1.3900 . ?
C31_A:2 C32_A:2 1.3900 . ?
C32_A:2 C33_A:2 1.3900 . ?
C32_A:2 N4_A:2 1.495(12) . ?
C33_A:2 C34_A:2 1.3900 . ?
C35_A:2 N4_A:2 1.506(13) . ?
C36_A:2 N4_A:2 1.498(13) . ?
C37_A:2 N4_A:2 1.507(13) . ?
C38_A:2 C39_A:2 1.3900 . ?
C38_A:2 C43_A:2 1.3900 . ?
C39_A:2 C40_A:2 1.3900 . ?
C40_A:2 C41_A:2 1.3900 . ?
C41_A:2 C42_A:2 1.3900 . ?
C41_A:2 N5_A:2 1.495(12) . ?
C42_A:2 C43_A:2 1.3900 . ?
C44_A:2 N5_A:2 1.521(13) . ?
C45_A:2 N5_A:2 1.500(14) . ?
C46_A:2 N5_A:2 1.504(14) . ?
C47_A:2 C48_A:2 1.3900 . ?
C47_A:2 C52_A:2 1.3900 . ?
C48_A:2 C49_A:2 1.3900 . ?
C49_A:2 C50_A:2 1.3900 . ?
C50_A:2 C51_A:2 1.3900 . ?
C50_A:2 N6_A:2 1.496(13) . ?
C51_A:2 C52_A:2 1.3900 . ?
C53_A:2 N6_A:2 1.486(14) . ?
C54_A:2 N6_A:2 1.502(14) . ?
C55_A:2 N6_A:2 1.509(14) . ?
C_A:3 N_A:3 1.470(14) . ?
C1_A:3 N_A:3 1.493(14) . ?
C2_A:3 N_A:3 1.489(14) . ?
C3_A:3 C4_A:3 1.3900 . ?
C3_A:3 C8_A:3 1.3900 . ?
C3_A:3 N_A:3 1.489(7) . ?
C4_A:3 C5_A:3 1.3900 . ?
C5_A:3 C6_A:3 1.3900 . ?
C6_A:3 C7_A:3 1.3900 . ?
C6_A:3 C9_A:3 1.51(2) . ?
C7_A:3 C8_A:3 1.3900 . ?
C9_A:3 C10_A:3 1.36(2) . ?
C9_A:3 C28_A:3 1.38(3) . ?
C10_A:3 N7_A:3 1.43(2) . ?
C10_A:3 C11_A:3 1.42(2) . ?
C11_A:3 C12_A:3 1.34(2) . ?
C12_A:3 C13_A:3 1.51(2) . ?
C13_A:3 N7_A:3 1.30(2) . ?
C13_A:3 C14_A:3 1.37(2) . ?
C14_A:3 C15_A:3 1.41(2) . ?
C14_A:3 C47_A:3 1.52(2) . ?
C15_A:3 N1_A:3 1.37(2) . ?
C15_A:3 C16_A:3 1.46(2) . ?
C16_A:3 C17_A:3 1.41(2) . ?
C17_A:3 C18_A:3 1.45(3) . ?
C18_A:3 C19_A:3 1.38(3) . ?
C18_A:3 N1_A:3 1.43(2) . ?
C19_A:3 C20_A:3 1.34(2) . ?
C19_A:3 C38_A:3 1.551(19) . ?
C20_A:3 N2_A:3 1.35(2) . ?
C20_A:3 C21_A:3 1.55(3) . ?
C21_A:3 C22_A:3 1.36(3) . ?
C22_A:3 C23_A:3 1.48(3) . ?
C23_A:3 N2_A:3 1.33(2) . ?
C23_A:3 C24_A:3 1.41(2) . ?
C24_A:3 C25_A:3 1.43(2) . ?
C24_A:3 C29_A:3 1.554(19) . ?
C25_A:3 N3_A:3 1.36(2) . ?
C25_A:3 C26_A:3 1.41(3) . ?
C26_A:3 C27_A:3 1.30(2) . ?
C27_A:3 C28_A:3 1.46(3) . ?
C28_A:3 N3_A:3 1.37(2) . ?
C29_A:3 C30_A:3 1.3900 . ?
C29_A:3 C34_A:3 1.3900 . ?
C30_A:3 C31_A:3 1.3900 . ?
C31_A:3 C32_A:3 1.3900 . ?
C32_A:3 C33_A:3 1.3900 . ?
C32_A:3 N4_A:3 1.498(10) . ?
C33_A:3 C34_A:3 1.3900 . ?
C35_A:3 N4_A:3 1.497(13) . ?
C36_A:3 N4_A:3 1.519(12) . ?
C37_A:3 N4_A:3 1.485(13) . ?
C38_A:3 C39_A:3 1.3900 . ?
C38_A:3 C43_A:3 1.3900 . ?
C39_A:3 C40_A:3 1.3900 . ?
C40_A:3 C41_A:3 1.3900 . ?
C41_A:3 C42_A:3 1.3900 . ?
C41_A:3 N5_A:3 1.494(11) . ?
C42_A:3 C43_A:3 1.3900 . ?
C44_A:3 N5_A:3 1.501(13) . ?
C45_A:3 N5_A:3 1.483(13) . ?
C46_A:3 N5_A:3 1.504(13) . ?
C47_A:3 C48_A:3 1.3900 . ?
C47_A:3 C52_A:3 1.3900 . ?
C48_A:3 C49_A:3 1.3900 . ?
C49_A:3 C50_A:3 1.3900 . ?
C50_A:3 C51_A:3 1.3900 . ?
C50_A:3 N6_A:3 1.511(11) . ?
C51_A:3 C52_A:3 1.3900 . ?
C53_A:3 N6_A:3 1.506(13) . ?
C54_A:3 N6_A:3 1.486(13) . ?
C55_A:3 N6_A:3 1.491(13) . ?
C_A:4 N_A:4 1.66(2) . ?
C1_A:4 N_A:4 1.497(14) . ?
C2_A:4 N_A:4 1.506(14) . ?
C3_A:4 C4_A:4 1.3900 . ?
C3_A:4 C8_A:4 1.3900 . ?
C3_A:4 N_A:4 1.517(7) . ?
C4_A:4 C5_A:4 1.3900 . ?
C5_A:4 C6_A:4 1.3900 . ?
C6_A:4 C7_A:4 1.3900 . ?
C6_A:4 C9_A:4 1.53(2) . ?
C7_A:4 C8_A:4 1.3900 . ?
C9_A:4 C28_A:4 1.33(2) . ?
C9_A:4 C10_A:4 1.39(2) . ?
C10_A:4 N7_A:4 1.42(2) . ?
C10_A:4 C11_A:4 1.46(2) . ?
C11_A:4 C12_A:4 1.35(2) . ?
C12_A:4 C13_A:4 1.39(2) . ?
C13_A:4 N7_A:4 1.37(2) . ?
C13_A:4 C14_A:4 1.46(2) . ?
C14_A:4 C15_A:4 1.41(2) . ?
C14_A:4 C47_A:4 1.466(18) . ?
C15_A:4 N1_A:4 1.36(2) . ?
C15_A:4 C16_A:4 1.46(2) . ?
C16_A:4 C17_A:4 1.28(2) . ?
C17_A:4 C18_A:4 1.43(2) . ?
C18_A:4 C19_A:4 1.32(2) . ?
C18_A:4 N1_A:4 1.43(2) . ?
C19_A:4 C20_A:4 1.43(2) . ?
C19_A:4 C38_A:4 1.489(19) . ?
C20_A:4 C21_A:4 1.42(2) . ?
C20_A:4 N2_A:4 1.46(2) . ?
C21_A:4 C22_A:4 1.30(2) . ?
C22_A:4 C23_A:4 1.48(3) . ?
C23_A:4 N2_A:4 1.291(19) . ?
C23_A:4 C24_A:4 1.48(3) . ?
C24_A:4 C25_A:4 1.41(3) . ?
C24_A:4 C29_A:4 1.49(2) . ?
C25_A:4 N3_A:4 1.36(2) . ?
C25_A:4 C26_A:4 1.41(2) . ?
C26_A:4 C27_A:4 1.43(2) . ?
C27_A:4 C28_A:4 1.44(2) . ?
C28_A:4 N3_A:4 1.42(2) . ?
C29_A:4 C30_A:4 1.3900 . ?
C29_A:4 C34_A:4 1.3900 . ?
C30_A:4 C31_A:4 1.3900 . ?
C31_A:4 C32_A:4 1.3900 . ?
C32_A:4 C33_A:4 1.3900 . ?
C32_A:4 N4_A:4 1.495(12) . ?
C33_A:4 C34_A:4 1.3900 . ?
C35_A:4 N4_A:4 1.498(14) . ?
C36_A:4 N4_A:4 1.486(14) . ?
C37_A:4 N4_A:4 1.503(14) . ?
C38_A:4 C39_A:4 1.3900 . ?
C38_A:4 C43_A:4 1.3900 . ?
C39_A:4 C40_A:4 1.3900 . ?
C40_A:4 C41_A:4 1.3900 . ?
C41_A:4 C42_A:4 1.3900 . ?
C41_A:4 N5_A:4 1.494(11) . ?
C42_A:4 C43_A:4 1.3900 . ?
C44_A:4 N5_A:4 1.510(13) . ?
C45_A:4 N5_A:4 1.515(13) . ?
C46_A:4 N5_A:4 1.500(13) . ?
C47_A:4 C48_A:4 1.3900 . ?
C47_A:4 C52_A:4 1.3900 . ?
C48_A:4 C49_A:4 1.3900 . ?
C49_A:4 C50_A:4 1.3900 . ?
C50_A:4 C51_A:4 1.3900 . ?
C50_A:4 N6_A:4 1.483(11) . ?
C51_A:4 C52_A:4 1.3900 . ?
C53_A:4 N6_A:4 1.490(13) . ?
C54_A:4 N6_A:4 1.473(13) . ?
C55_A:4 N6_A:4 1.478(13) . ?
C_A:5 N_A:5 1.530(13) . ?
C1_A:5 N_A:5 1.486(13) . ?
C2_A:5 N_A:5 1.501(13) . ?
C3_A:5 C4_A:5 1.3900 . ?
C3_A:5 C8_A:5 1.3900 . ?
C3_A:5 N_A:5 1.514(7) . ?
C4_A:5 C5_A:5 1.3900 . ?
C5_A:5 C6_A:5 1.3900 . ?
C6_A:5 C7_A:5 1.3900 . ?
C6_A:5 C9_A:5 1.567(18) . ?
C7_A:5 C8_A:5 1.3900 . ?
C9_A:5 C28_A:5 1.36(2) . ?
C9_A:5 C10_A:5 1.44(2) . ?
C10_A:5 N7_A:5 1.33(2) . ?
C10_A:5 C11_A:5 1.39(2) . ?
C11_A:5 C12_A:5 1.36(2) . ?
C12_A:5 C13_A:5 1.45(2) . ?
C13_A:5 N7_A:5 1.32(2) . ?
C13_A:5 C14_A:5 1.40(2) . ?
C14_A:5 C15_A:5 1.35(2) . ?
C14_A:5 C47_A:5 1.520(18) . ?
C15_A:5 N1_A:5 1.37(2) . ?
C15_A:5 C16_A:5 1.45(2) . ?
C16_A:5 C17_A:5 1.32(2) . ?
C17_A:5 C18_A:5 1.47(2) . ?
C18_A:5 N1_A:5 1.39(2) . ?
C18_A:5 C19_A:5 1.43(2) . ?
C19_A:5 C20_A:5 1.31(2) . ?
C19_A:5 C38_A:5 1.496(19) . ?
C20_A:5 N2_A:5 1.43(2) . ?
C20_A:5 C21_A:5 1.49(2) . ?
C21_A:5 C22_A:5 1.33(2) . ?
C22_A:5 C23_A:5 1.42(2) . ?
C23_A:5 C24_A:5 1.38(2) . ?
C23_A:5 N2_A:5 1.42(2) . ?
C24_A:5 C25_A:5 1.44(2) . ?
C24_A:5 C29_A:5 1.507(18) . ?
C25_A:5 N3_A:5 1.35(2) . ?
C25_A:5 C26_A:5 1.43(2) . ?
C26_A:5 C27_A:5 1.39(2) . ?
C27_A:5 C28_A:5 1.42(2) . ?
C28_A:5 N3_A:5 1.34(2) . ?
C29_A:5 C30_A:5 1.3900 . ?
C29_A:5 C34_A:5 1.3900 . ?
C30_A:5 C31_A:5 1.3900 . ?
C31_A:5 C32_A:5 1.3900 . ?
C32_A:5 C33_A:5 1.3900 . ?
C32_A:5 N4_A:5 1.487(10) . ?
C33_A:5 C34_A:5 1.3900 . ?
C35_A:5 N4_A:5 1.489(12) . ?
C36_A:5 N4_A:5 1.494(12) . ?
C37_A:5 N4_A:5 1.516(11) . ?
C38_A:5 C39_A:5 1.3900 . ?
C38_A:5 C43_A:5 1.3900 . ?
C39_A:5 C40_A:5 1.3900 . ?
C40_A:5 C41_A:5 1.3900 . ?
C41_A:5 C42_A:5 1.3900 . ?
C41_A:5 N5_A:5 1.502(10) . ?
C42_A:5 C43_A:5 1.3900 . ?
C44_A:5 N5_A:5 1.508(13) . ?
C45_A:5 N5_A:5 1.502(12) . ?
C46_A:5 N5_A:5 1.508(12) . ?
C47_A:5 C48_A:5 1.3900 . ?
C47_A:5 C52_A:5 1.3900 . ?
C48_A:5 C49_A:5 1.3900 . ?
C49_A:5 C50_A:5 1.3900 . ?
C50_A:5 C51_A:5 1.3900 . ?
C50_A:5 N6_A:5 1.509(10) . ?
C51_A:5 C52_A:5 1.3900 . ?
C53_A:5 N6_A:5 1.497(12) . ?
C54_A:5 N6_A:5 1.512(11) . ?
C55_A:5 N6_A:5 1.502(12) . ?
C_A:6 N_A:6 1.509(13) . ?
C1_A:6 N_A:6 1.511(14) . ?
C2_A:6 N_A:6 1.486(13) . ?
C3_A:6 C4_A:6 1.3900 . ?
C3_A:6 C8_A:6 1.3900 . ?
C3_A:6 N_A:6 1.492(7) . ?
C4_A:6 C5_A:6 1.3900 . ?
C5_A:6 C6_A:6 1.3900 . ?
C6_A:6 C7_A:6 1.3900 . ?
C6_A:6 C9_A:6 1.47(2) . ?
C7_A:6 C8_A:6 1.3900 . ?
C9_A:6 C10_A:6 1.41(3) . ?
C9_A:6 C28_A:6 1.46(3) . ?
C10_A:6 N7_A:6 1.30(2) . ?
C10_A:6 C11_A:6 1.41(3) . ?
C11_A:6 C12_A:6 1.26(2) . ?
C12_A:6 C13_A:6 1.47(3) . ?
C13_A:6 N7_A:6 1.29(2) . ?
C13_A:6 C14_A:6 1.31(3) . ?
C14_A:6 C15_A:6 1.45(3) . ?
C14_A:6 C47_A:6 1.57(2) . ?
C15_A:6 N1_A:6 1.30(2) . ?
C15_A:6 C16_A:6 1.58(3) . ?
C16_A:6 C17_A:6 1.36(2) . ?
C17_A:6 C18_A:6 1.40(3) . ?
C18_A:6 N1_A:6 1.44(3) . ?
C18_A:6 C19_A:6 1.44(3) . ?
C19_A:6 C20_A:6 1.39(3) . ?
C19_A:6 C38_A:6 1.51(2) . ?
C20_A:6 N2_A:6 1.34(2) . ?
C20_A:6 C21_A:6 1.40(3) . ?
C21_A:6 C22_A:6 1.34(2) . ?
C22_A:6 C23_A:6 1.32(3) . ?
C23_A:6 N2_A:6 1.39(2) . ?
C23_A:6 C24_A:6 1.45(3) . ?
C24_A:6 C25_A:6 1.39(3) . ?
C24_A:6 C29_A:6 1.56(2) . ?
C25_A:6 N3_A:6 1.31(2) . ?
C25_A:6 C26_A:6 1.41(3) . ?
C26_A:6 C27_A:6 1.33(2) . ?
C27_A:6 C28_A:6 1.51(3) . ?
C28_A:6 N3_A:6 1.32(3) . ?
C29_A:6 C30_A:6 1.3900 . ?
C29_A:6 C34_A:6 1.3900 . ?
C30_A:6 C31_A:6 1.3900 . ?
C31_A:6 C32_A:6 1.3900 . ?
C32_A:6 C33_A:6 1.3900 . ?
C32_A:6 N4_A:6 1.502(12) . ?
C33_A:6 C34_A:6 1.3900 . ?
C35_A:6 N4_A:6 1.494(14) . ?
C36_A:6 N4_A:6 1.495(13) . ?
C37_A:6 N4_A:6 1.506(13) . ?
C38_A:6 C39_A:6 1.3900 . ?
C38_A:6 C43_A:6 1.3900 . ?
C39_A:6 C40_A:6 1.3900 . ?
C40_A:6 C41_A:6 1.3900 . ?
C41_A:6 C42_A:6 1.3900 . ?
C41_A:6 N5_A:6 1.506(12) . ?
C42_A:6 C43_A:6 1.3900 . ?
C44_A:6 N5_A:6 1.522(13) . ?
C45_A:6 N5_A:6 1.502(13) . ?
C46_A:6 N5_A:6 1.490(13) . ?
C47_A:6 C48_A:6 1.3900 . ?
C47_A:6 C52_A:6 1.3900 . ?
C48_A:6 C49_A:6 1.3900 . ?
C49_A:6 C50_A:6 1.3900 . ?
C50_A:6 C51_A:6 1.3900 . ?
C50_A:6 N6_A:6 1.488(13) . ?
C51_A:6 C52_A:6 1.3900 . ?
C53_A:6 N6_A:6 1.503(14) . ?
C54_A:6 N6_A:6 1.505(14) . ?
C55_A:6 N6_A:6 1.486(14) . ?
O2_B:1 C20_B:1 1.43(2) . ?
O27_B:1 S6_B:1 1.43(2) . ?
C38_B:1 C39_B:1 1.40(2) . ?
C38_B:1 C37_B:1 1.42(3) . ?
C38_B:1 C42_B:1 1.54(3) . ?
O_B:1 C6_B:1 1.34(2) . ?
C49_B:1 C45_B:1 1.51(3) . ?
C49_B:1 C50_B:1 1.56(3) . ?
C24_B:1 C23_B:1 1.38(3) . ?
C24_B:1 C25_B:1 1.52(4) . ?
C24_B:1 S4_B:1 1.75(3) . ?
C18_B:1 C17_B:1 1.33(3) . ?
C18_B:1 C19_B:1 1.44(3) . ?
O18_B:1 C37_B:1 1.36(2) . ?
O14_B:1 S3_B:1 1.37(2) . ?
C52_B:1 C53_B:1 1.35(3) . ?
C52_B:1 C51_B:1 1.34(3) . ?
C52_B:1 C_B:1 1.63(3) . ?
C17_B:1 C16_B:1 1.31(3) . ?
C17_B:1 S5_B:1 1.78(2) . ?
C6_B:1 C1_B:1 1.35(3) . ?
C6_B:1 C5_B:1 1.50(4) . ?
C47_B:1 C48_B:1 1.36(3) . ?
C47_B:1 C46_B:1 1.36(3) . ?
C47_B:1 S2_B:1 1.79(3) . ?
C33_B:1 C32_B:1 1.35(3) . ?
C33_B:1 C34_B:1 1.53(3) . ?
C33_B:1 S_B:1 1.81(2) . ?
C12_B:1 C11_B:1 1.40(3) . ?
C12_B:1 C13_B:1 1.44(3) . ?
C12_B:1 C14_B:1 1.50(3) . ?
C16_B:1 C15_B:1 1.45(3) . ?
C1_B:1 C_B:1 1.37(3) . ?
C1_B:1 C2_B:1 1.44(3) . ?
C22_B:1 C27_B:1 1.35(3) . ?
C22_B:1 C23_B:1 1.46(3) . ?
C22_B:1 C21_B:1 1.53(3) . ?
O16_B:1 C51_B:1 1.42(2) . ?
C21_B:1 C19_B:1 1.49(3) . ?
S1_B:1 O8_B:1 1.296(19) . ?
S1_B:1 O9_B:1 1.49(2) . ?
S1_B:1 O7_B:1 1.49(2) . ?
S1_B:1 C40_B:1 1.77(2) . ?
C15_B:1 C20_B:1 1.37(3) . ?
C15_B:1 C14_B:1 1.50(3) . ?
C5_B:1 C4_B:1 1.38(3) . ?
C5_B:1 C7_B:1 1.51(3) . ?
C43_B:1 C44_B:1 1.42(3) . ?
C43_B:1 C42_B:1 1.46(3) . ?
C43_B:1 C48_B:1 1.52(3) . ?
C7_B:1 C8_B:1 1.51(3) . ?
C50_B:1 C55_B:1 1.34(3) . ?
C50_B:1 C51_B:1 1.48(3) . ?
C41_B:1 C36_B:1 1.38(3) . ?
C41_B:1 C40_B:1 1.49(3) . ?
C39_B:1 C40_B:1 1.36(3) . ?
C32_B:1 C31_B:1 1.35(3) . ?
C53_B:1 C54_B:1 1.49(3) . ?
O28_B:1 S6_B:1 1.32(2) . ?
O20_B:1 S4_B:1 1.39(3) . ?
C8_B:1 C9_B:1 1.39(3) . ?
C8_B:1 C13_B:1 1.46(3) . ?
O15_B:1 S3_B:1 1.48(3) . ?
O17_B:1 C44_B:1 1.40(3) . ?
O1_B:1 C13_B:1 1.27(2) . ?
O29_B:1 S7_B:1 1.50(3) . ?
C34_B:1 C29_B:1 1.48(3) . ?
O24_B:1 S5_B:1 1.36(2) . ?
S6_B:1 O26_B:1 1.25(2) . ?
S6_B:1 C10_B:1 1.74(2) . ?
C3_B:1 C2_B:1 1.38(4) . ?
C3_B:1 C4_B:1 1.36(4) . ?
C3_B:1 S7_B:1 1.78(3) . ?
C37_B:1 C36_B:1 1.37(3) . ?
S7_B:1 O30_B:1 1.15(4) . ?
S7_B:1 O31_B:1 1.43(3) . ?
S2_B:1 O11_B:1 1.36(3) . ?
S2_B:1 O10_B:1 1.39(3) . ?
S2_B:1 O12_B:1 1.56(3) . ?
S5_B:1 O23_B:1 1.28(2) . ?
S5_B:1 O25_B:1 1.52(2) . ?
C55_B:1 C54_B:1 1.32(3) . ?
C46_B:1 C45_B:1 1.45(3) . ?
S4_B:1 O21_B:1 1.42(3) . ?
S4_B:1 O22_B:1 1.55(4) . ?
C11_B:1 C10_B:1 1.39(3) . ?
C54_B:1 S3_B:1 1.71(2) . ?
O6_B:1 S_B:1 1.403(17) . ?
S_B:1 O4_B:1 1.42(2) . ?
S_B:1 O5_B:1 1.46(3) . ?
C19_B:1 C20_B:1 1.35(3) . ?
C28_B:1 C26_B:1 1.39(3) . ?
C28_B:1 C29_B:1 1.48(3) . ?
C9_B:1 C10_B:1 1.42(3) . ?
C36_B:1 C35_B:1 1.48(3) . ?
S3_B:1 O13_B:1 1.416(18) . ?
C31_B:1 C30_B:1 1.47(3) . ?
C31_B:1 C35_B:1 1.54(3) . ?
O3_B:1 C27_B:1 1.42(2) . ?
C26_B:1 C25_B:1 1.38(3) . ?
C26_B:1 C27_B:1 1.45(3) . ?
C29_B:1 C30_B:1 1.35(3) . ?
C45_B:1 C44_B:1 1.27(3) . ?
C30_B:1 O19_B:1 1.32(2) . ?
S_B:2 O5_B:2 1.22(2) . ?
S_B:2 O4_B:2 1.27(2) . ?
S_B:2 O6_B:2 1.47(2) . ?
S_B:2 C33_B:2 1.73(2) . ?
C39_B:2 C40_B:2 1.36(3) . ?
C39_B:2 C38_B:2 1.46(3) . ?
C1_B:2 C_B:2 1.39(3) . ?
C1_B:2 C2_B:2 1.43(3) . ?
C1_B:2 C6_B:2 1.50(3) . ?
C47_B:2 C46_B:2 1.31(3) . ?
C47_B:2 C48_B:2 1.36(3) . ?
C47_B:2 S2_B:2 1.83(2) . ?
C35_B:2 C31_B:2 1.53(2) . ?
C35_B:2 C36_B:2 1.55(2) . ?
C4_B:2 C3_B:2 1.42(3) . ?
C4_B:2 C5_B:2 1.43(3) . ?
C25_B:2 C26_B:2 1.44(3) . ?
C25_B:2 C24_B:2 1.42(3) . ?
S5_B:2 O23_B:2 1.471(16) . ?
S5_B:2 O24_B:2 1.470(18) . ?
S5_B:2 O25_B:2 1.533(18) . ?
S5_B:2 C17_B:2 1.79(2) . ?
C22_B:2 C27_B:2 1.39(3) . ?
C22_B:2 C23_B:2 1.45(3) . ?
C22_B:2 C21_B:2 1.58(3) . ?
C19_B:2 C20_B:2 1.41(3) . ?
C19_B:2 C18_B:2 1.42(3) . ?
C19_B:2 C21_B:2 1.47(2) . ?
O21_B:2 S4_B:2 1.48(2) . ?
C30_B:2 C31_B:2 1.33(2) . ?
C30_B:2 C29_B:2 1.38(2) . ?
C30_B:2 O19_B:2 1.39(2) . ?
S7_B:2 O30_B:2 1.43(3) . ?
S7_B:2 O29_B:2 1.45(3) . ?
S7_B:2 O31_B:2 1.50(3) . ?
S7_B:2 C3_B:2 1.75(3) . ?
C2_B:2 C3_B:2 1.30(3) . ?
C24_B:2 C23_B:2 1.41(3) . ?
C24_B:2 S4_B:2 1.69(2) . ?
C34_B:2 C29_B:2 1.33(2) . ?
C34_B:2 C33_B:2 1.40(3) . ?
O27_B:2 S6_B:2 1.28(2) . ?
O14_B:2 S3_B:2 1.502(19) . ?
C51_B:2 O16_B:2 1.345(19) . ?
C51_B:2 C52_B:2 1.37(2) . ?
C51_B:2 C50_B:2 1.39(2) . ?
C13_B:2 O1_B:2 1.33(2) . ?
C13_B:2 C12_B:2 1.40(3) . ?
C13_B:2 C8_B:2 1.40(3) . ?
C40_B:2 C41_B:2 1.44(3) . ?
C40_B:2 S1_B:2 1.751(19) . ?
C5_B:2 C6_B:2 1.30(3) . ?
C5_B:2 C7_B:2 1.56(3) . ?
C6_B:2 O_B:2 1.34(2) . ?
O3_B:2 C27_B:2 1.38(2) . ?
C_B:2 C52_B:2 1.59(3) . ?
C7_B:2 C8_B:2 1.51(3) . ?
C16_B:2 C17_B:2 1.33(3) . ?
C16_B:2 C15_B:2 1.41(3) . ?
O2_B:2 C20_B:2 1.35(2) . ?
C54_B:2 C53_B:2 1.36(3) . ?
C54_B:2 C55_B:2 1.42(3) . ?
C54_B:2 S3_B:2 1.79(2) . ?
O28_B:2 S6_B:2 1.39(2) . ?
C43_B:2 C48_B:2 1.37(2) . ?
C43_B:2 C44_B:2 1.40(3) . ?
C43_B:2 C42_B:2 1.47(2) . ?
O12_B:2 S2_B:2 1.40(2) . ?
S6_B:2 O26_B:2 1.59(3) . ?
S6_B:2 C10_B:2 1.81(3) . ?
C45_B:2 C44_B:2 1.34(2) . ?
C45_B:2 C49_B:2 1.46(3) . ?
C45_B:2 C46_B:2 1.56(3) . ?
C14_B:2 C12_B:2 1.43(3) . ?
C14_B:2 C15_B:2 1.53(3) . ?
C29_B:2 C28_B:2 1.54(2) . ?
C36_B:2 C37_B:2 1.39(2) . ?
C36_B:2 C41_B:2 1.42(2) . ?
O22_B:2 S4_B:2 1.394(18) . ?
C10_B:2 C9_B:2 1.41(3) . ?
C10_B:2 C11_B:2 1.39(3) . ?
C31_B:2 C32_B:2 1.46(3) . ?
C32_B:2 C33_B:2 1.37(3) . ?
C49_B:2 C50_B:2 1.57(3) . ?
C28_B:2 C26_B:2 1.45(3) . ?
S4_B:2 O20_B:2 1.499(16) . ?
C42_B:2 C38_B:2 1.55(2) . ?
C52_B:2 C53_B:2 1.32(2) . ?
C18_B:2 C17_B:2 1.51(3) . ?
C8_B:2 C9_B:2 1.34(3) . ?
O7_B:2 S1_B:2 1.451(15) . ?
S2_B:2 O11_B:2 1.422(15) . ?
S2_B:2 O10_B:2 1.421(16) . ?
S1_B:2 O9_B:2 1.406(14) . ?
S1_B:2 O8_B:2 1.477(16) . ?
C11_B:2 C12_B:2 1.48(3) . ?
C26_B:2 C27_B:2 1.40(3) . ?
C44_B:2 O17_B:2 1.41(2) . ?
C37_B:2 C38_B:2 1.37(3) . ?
C37_B:2 O18_B:2 1.38(2) . ?
C50_B:2 C55_B:2 1.41(3) . ?
S3_B:2 O15_B:2 1.359(17) . ?
S3_B:2 O13_B:2 1.499(19) . ?
C20_B:2 C15_B:2 1.41(3) . ?
C10_B:3 C9_B:3 1.39(3) . ?
C10_B:3 C11_B:3 1.44(3) . ?
C10_B:3 S6_B:3 1.71(2) . ?
S6_B:3 O28_B:3 1.28(3) . ?
S6_B:3 O26_B:3 1.42(3) . ?
S6_B:3 O27_B:3 1.44(3) . ?
C54_B:3 C55_B:3 1.35(2) . ?
C54_B:3 C53_B:3 1.40(2) . ?
C54_B:3 S3_B:3 1.72(2) . ?
O9_B:3 S1_B:3 1.55(3) . ?
C53_B:3 C52_B:3 1.38(2) . ?
O22_B:3 S4_B:3 1.397(19) . ?
C41_B:3 C36_B:3 1.38(2) . ?
C41_B:3 C40_B:3 1.36(3) . ?
C23_B:3 C22_B:3 1.29(2) . ?
C23_B:3 C24_B:3 1.48(3) . ?
O18_B:3 C37_B:3 1.310(18) . ?
C43_B:3 C44_B:3 1.38(3) . ?
C43_B:3 C48_B:3 1.38(2) . ?
C43_B:3 C42_B:3 1.53(3) . ?
C42_B:3 C38_B:3 1.52(2) . ?
S_B:3 O6_B:3 1.423(16) . ?
S_B:3 O5_B:3 1.443(18) . ?
S_B:3 O4_B:3 1.454(14) . ?
S_B:3 C33_B:3 1.78(2) . ?
C50_B:3 C55_B:3 1.33(2) . ?
C50_B:3 C51_B:3 1.38(2) . ?
C50_B:3 C49_B:3 1.60(2) . ?
O14_B:3 S3_B:3 1.398(15) . ?
C34_B:3 C29_B:3 1.31(2) . ?
C34_B:3 C33_B:3 1.43(2) . ?
C38_B:3 C39_B:3 1.40(3) . ?
C38_B:3 C37_B:3 1.45(2) . ?
O24_B:3 S5_B:3 1.476(18) . ?
C22_B:3 C27_B:3 1.42(2) . ?
C22_B:3 C21_B:3 1.54(3) . ?
C15_B:3 C16_B:3 1.42(3) . ?
C15_B:3 C20_B:3 1.40(3) . ?
C15_B:3 C14_B:3 1.45(2) . ?
O2_B:3 C20_B:3 1.30(2) . ?
O10_B:3 S2_B:3 1.41(2) . ?
C6_B:3 O_B:3 1.37(2) . ?
C6_B:3 C5_B:3 1.39(3) . ?
C6_B:3 C1_B:3 1.49(3) . ?
S2_B:3 O11_B:3 1.316(14) . ?
S2_B:3 O12_B:3 1.452(19) . ?
S2_B:3 C47_B:3 1.779(19) . ?
C18_B:3 C19_B:3 1.38(3) . ?
C18_B:3 C17_B:3 1.39(3) . ?
C46_B:3 C45_B:3 1.35(2) . ?
C46_B:3 C47_B:3 1.43(3) . ?
O16_B:3 C51_B:3 1.37(2) . ?
C52_B:3 C51_B:3 1.40(2) . ?
C52_B:3 C_B:3 1.48(2) . ?
S5_B:3 O23_B:3 1.412(19) . ?
S5_B:3 O25_B:3 1.51(2) . ?
S5_B:3 C17_B:3 1.74(2) . ?
O29_B:3 S7_B:3 1.27(2) . ?
C8_B:3 C9_B:3 1.34(3) . ?
C8_B:3 C13_B:3 1.45(3) . ?
C8_B:3 C7_B:3 1.56(3) . ?
C48_B:3 C47_B:3 1.33(2) . ?
C44_B:3 O17_B:3 1.39(2) . ?
C44_B:3 C45_B:3 1.41(3) . ?
O15_B:3 S3_B:3 1.454(16) . ?
O20_B:3 S4_B:3 1.451(15) . ?
C5_B:3 C4_B:3 1.40(3) . ?
C5_B:3 C7_B:3 1.52(3) . ?
C17_B:3 C16_B:3 1.36(3) . ?
O13_B:3 S3_B:3 1.346(19) . ?
C40_B:3 C39_B:3 1.38(3) . ?
C40_B:3 S1_B:3 1.80(2) . ?
O19_B:3 C30_B:3 1.371(19) . ?
C_B:3 C1_B:3 1.53(3) . ?
C35_B:3 C36_B:3 1.47(2) . ?
C35_B:3 C31_B:3 1.53(3) . ?
C33_B:3 C32_B:3 1.36(2) . ?
C29_B:3 C30_B:3 1.48(2) . ?
C29_B:3 C28_B:3 1.52(2) . ?
C14_B:3 C12_B:3 1.60(3) . ?
O1_B:3 C13_B:3 1.35(2) . ?
C4_B:3 C3_B:3 1.42(3) . ?
C12_B:3 C13_B:3 1.33(3) . ?
C12_B:3 C11_B:3 1.42(3) . ?
C21_B:3 C19_B:3 1.46(2) . ?
C20_B:3 C19_B:3 1.46(2) . ?
O31_B:3 S7_B:3 1.33(4) . ?
O7_B:3 S1_B:3 1.35(2) . ?
C3_B:3 C2_B:3 1.37(3) . ?
C3_B:3 S7_B:3 1.73(2) . ?
C27_B:3 O3_B:3 1.29(2) . ?
C27_B:3 C26_B:3 1.44(3) . ?
C32_B:3 C31_B:3 1.37(2) . ?
C26_B:3 C25_B:3 1.42(3) . ?
C26_B:3 C28_B:3 1.53(2) . ?
C49_B:3 C45_B:3 1.44(2) . ?
C24_B:3 C25_B:3 1.31(2) . ?
C24_B:3 S4_B:3 1.72(2) . ?
C36_B:3 C37_B:3 1.45(2) . ?
O30_B:3 S7_B:3 1.40(3) . ?
S4_B:3 O21_B:3 1.49(2) . ?
O8_B:3 S1_B:3 1.44(3) . ?
C2_B:3 C1_B:3 1.31(2) . ?
C31_B:3 C30_B:3 1.36(2) . ?
C52_B:4 C53_B:4 1.35(3) . ?
C52_B:4 C_B:4 1.51(3) . ?
C52_B:4 C51_B:4 1.52(3) . ?
C28_B:4 C26_B:4 1.52(3) . ?
C28_B:4 C29_B:4 1.56(3) . ?
O2_B:4 C20_B:4 1.32(2) . ?
O11_B:4 S2_B:4 1.28(3) . ?
C12_B:4 C11_B:4 1.35(3) . ?
C12_B:4 C14_B:4 1.49(4) . ?
C12_B:4 C13_B:4 1.46(4) . ?
C25_B:4 C26_B:4 1.30(3) . ?
C25_B:4 C24_B:4 1.45(3) . ?
O23_B:4 S5_B:4 1.44(2) . ?
O18_B:4 C37_B:4 1.37(2) . ?
C23_B:4 C22_B:4 1.34(3) . ?
C23_B:4 C24_B:4 1.41(3) . ?
C38_B:4 C39_B:4 1.36(3) . ?
C38_B:4 C37_B:4 1.41(3) . ?
C38_B:4 C42_B:4 1.57(3) . ?
S5_B:4 O24_B:4 1.45(3) . ?
S5_B:4 O25_B:4 1.439(18) . ?
S5_B:4 C17_B:4 1.81(3) . ?
C3_B:4 C2_B:4 1.33(3) . ?
C3_B:4 C4_B:4 1.37(3) . ?
C3_B:4 S7_B:4 1.77(3) . ?
C27_B:4 O3_B:4 1.37(2) . ?
C27_B:4 C26_B:4 1.38(3) . ?
C27_B:4 C22_B:4 1.49(3) . ?
C54_B:4 C53_B:4 1.33(3) . ?
C54_B:4 C55_B:4 1.44(3) . ?
C54_B:4 S3_B:4 1.75(3) . ?
C14_B:4 C15_B:4 1.49(3) . ?
C46_B:4 C47_B:4 1.38(3) . ?
C46_B:4 C45_B:4 1.38(3) . ?
C35_B:4 C31_B:4 1.51(3) . ?
C35_B:4 C36_B:4 1.49(3) . ?
O_B:4 C6_B:4 1.39(2) . ?
O7_B:4 S1_B:4 1.47(2) . ?
O15_B:4 S3_B:4 1.30(2) . ?
C4_B:4 C5_B:4 1.37(3) . ?
C50_B:4 C55_B:4 1.31(3) . ?
C50_B:4 C51_B:4 1.45(3) . ?
C50_B:4 C49_B:4 1.62(3) . ?
C5_B:4 C6_B:4 1.33(2) . ?
C5_B:4 C7_B:4 1.55(3) . ?
C29_B:4 C30_B:4 1.35(3) . ?
C29_B:4 C34_B:4 1.44(3) . ?
C49_B:4 C45_B:4 1.51(3) . ?
C22_B:4 C21_B:4 1.51(3) . ?
C45_B:4 C44_B:4 1.39(3) . ?
C_B:4 C1_B:4 1.52(2) . ?
C16_B:4 C17_B:4 1.37(3) . ?
C16_B:4 C15_B:4 1.42(3) . ?
C51_B:4 O16_B:4 1.30(2) . ?
C10_B:4 C9_B:4 1.44(3) . ?
C10_B:4 C11_B:4 1.41(4) . ?
C10_B:4 S6_B:4 1.71(3) . ?
O26_B:4 S6_B:4 1.28(2) . ?
C36_B:4 C37_B:4 1.31(2) . ?
C36_B:4 C41_B:4 1.47(3) . ?
O29_B:4 S7_B:4 1.27(3) . ?
C2_B:4 C1_B:4 1.43(3) . ?
O28_B:4 S6_B:4 1.58(3) . ?
C6_B:4 C1_B:4 1.45(3) . ?
O1_B:4 C13_B:4 1.37(2) . ?
C30_B:4 O19_B:4 1.36(2) . ?
C30_B:4 C31_B:4 1.40(3) . ?
C33_B:4 C32_B:4 1.29(3) . ?
C33_B:4 C34_B:4 1.44(3) . ?
C33_B:4 S_B:4 1.76(2) . ?
O14_B:4 S3_B:4 1.24(2) . ?
O31_B:4 S7_B:4 1.22(2) . ?
O9_B:4 S1_B:4 1.56(3) . ?
C31_B:4 C32_B:4 1.43(3) . ?
C21_B:4 C19_B:4 1.48(2) . ?
C48_B:4 C47_B:4 1.34(4) . ?
C48_B:4 C43_B:4 1.40(3) . ?
O22_B:4 S4_B:4 1.48(2) . ?
O20_B:4 S4_B:4 1.26(3) . ?
S7_B:4 O30_B:4 1.54(2) . ?
C20_B:4 C19_B:4 1.36(3) . ?
C20_B:4 C15_B:4 1.47(3) . ?
O6_B:4 S_B:4 1.38(2) . ?
C43_B:4 C44_B:4 1.38(3) . ?
C43_B:4 C42_B:4 1.57(3) . ?
C41_B:4 C40_B:4 1.36(3) . ?
C13_B:4 C8_B:4 1.39(3) . ?
O17_B:4 C44_B:4 1.33(2) . ?
O21_B:4 S4_B:4 1.47(4) . ?
C39_B:4 C40_B:4 1.31(3) . ?
O27_B:4 S6_B:4 1.38(2) . ?
O10_B:4 S2_B:4 1.39(3) . ?
C47_B:4 S2_B:4 1.78(3) . ?
C8_B:4 C9_B:4 1.40(3) . ?
C8_B:4 C7_B:4 1.50(3) . ?
C18_B:4 C17_B:4 1.41(3) . ?
C18_B:4 C19_B:4 1.39(3) . ?
S3_B:4 O13_B:4 1.47(3) . ?
S_B:4 O4_B:4 1.21(2) . ?
S_B:4 O5_B:4 1.42(2) . ?
O8_B:4 S1_B:4 1.54(2) . ?
C40_B:4 S1_B:4 1.72(2) . ?
S4_B:4 C24_B:4 1.72(3) . ?
O12_B:4 S2_B:4 1.32(3) . ?
C4_C:1 O4_C:1 1.429(13) . ?
C4_C:1 C5_C:1 1.501(14) . ?
C4_C:1 C3_C:1 1.53(2) . ?
C2_C:1 O2_C:1 1.453(14) . ?
C2_C:1 C3_C:1 1.49(2) . ?
C2_C:1 C1_C:1 1.51(2) . ?
C2_C:1 C1M_C:1 1.56(2) . ?
C1_C:2 C2_C:2 1.54(2) . ?
C5_C:2 C4_C:2 1.496(15) . ?
O4_C:2 C4_C:2 1.464(15) . ?
C2_C:2 O2_C:2 1.449(14) . ?
C2_C:2 C3_C:2 1.53(3) . ?
C2_C:2 C1M_C:2 1.56(2) . ?
C3_C:2 C4_C:2 1.51(2) . ?
C1M_C:3 C2_C:3 1.53(2) . ?
C5_C:3 C4_C:3 1.509(16) . ?
O4_C:3 C4_C:3 1.409(16) . ?
O2_C:3 C2_C:3 1.431(15) . ?
C3_C:3 C4_C:3 1.40(3) . ?
C3_C:3 C2_C:3 1.41(3) . ?
C1_C:3 C2_C:3 1.51(2) . ?
C2_C:4 O2_C:4 1.430(15) . ?
C2_C:4 C1_C:4 1.45(2) . ?
C2_C:4 C1M_C:4 1.52(2) . ?
C2_C:4 C3_C:4 1.53(3) . ?
C4_C:4 O4_C:4 1.445(16) . ?
C4_C:4 C5_C:4 1.494(15) . ?
C4_C:4 C3_C:4 1.56(3) . ?
C4_C:5 O4_C:5 1.436(15) . ?
C4_C:5 C3_C:5 1.53(3) . ?
C4_C:5 C5_C:5 1.528(16) . ?
C1M_C:5 C2_C:5 1.51(2) . ?
O2_C:5 C2_C:5 1.421(13) . ?
C3_C:5 C2_C:5 1.48(2) . ?
C2_C:5 C1_C:5 1.54(2) . ?
C1_C:6 C2_C:6 1.476(18) . ?
C4_C:6 C5_C:6 1.470(13) . ?
C4_C:6 O4_C:6 1.472(14) . ?
C4_C:6 C3_C:6 1.51(2) . ?
C3_C:6 C2_C:6 1.58(2) . ?
C1M_C:6 C2_C:6 1.49(2) . ?
O2_C:6 C2_C:6 1.466(14) . ?
C4_C:7 O4_C:7 1.408(16) . ?
C4_C:7 C3_C:7 1.41(3) . ?
C4_C:7 C5_C:7 1.505(16) . ?
C1_C:7 C2_C:7 1.51(2) . ?
C2_C:7 O2_C:7 1.454(15) . ?
C2_C:7 C1M_C:7 1.49(2) . ?
C2_C:7 C3_C:7 1.55(3) . ?
C4_C:8 O4_C:8 1.418(16) . ?
C4_C:8 C3_C:8 1.47(3) . ?
C4_C:8 C5_C:8 1.518(16) . ?
O2_C:8 C2_C:8 1.446(14) . ?
C3_C:8 C2_C:8 1.53(3) . ?
C1M_C:8 C2_C:8 1.56(2) . ?
C1_C:8 C2_C:8 1.50(2) . ?
C1M_C:9 C2_C:9 1.53(3) . ?
O2_C:9 C2_C:9 1.434(16) . ?
C4_C:9 O4_C:9 1.427(18) . ?
C4_C:9 C3_C:9 1.46(4) . ?
C4_C:9 C5_C:9 1.507(18) . ?
C1_C:9 C2_C:9 1.52(3) . ?
C3_C:9 C2_C:9 1.54(4) . ?
C1_C:10 C2_C:10 1.57(3) . ?
C1M_C:10 C2_C:10 1.51(2) . ?
C3_C:10 C4_C:10 1.46(4) . ?
C3_C:10 C2_C:10 1.52(3) . ?
C2_C:10 O2_C:10 1.447(16) . ?
O4_C:10 C4_C:10 1.448(17) . ?
C4_C:10 C5_C:10 1.541(17) . ?
C3_D:101 O3_D:101 1.418(19) . ?
C3_D:101 C2_D:101 1.503(13) . ?
C2_D:101 O2_D:101 1.46(2) . ?
C2_D:101 C1_D:101 1.501(12) . ?
C1_D:101 O1_D:101 1.42(2) . ?
C3_D:102 O3_D:102 1.43(2) . ?
C3_D:102 C2_D:102 1.517(13) . ?
O1_D:102 C1_D:102 1.40(2) . ?
O2_D:102 C2_D:102 1.448(19) . ?
C2_D:102 C1_D:102 1.510(12) . ?
O_S:45 O_S:46 1.50(3) . ?

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
C4_A:1 C3_A:1 C8_A:1 120.0 . . ?
C4_A:1 C3_A:1 N_A:1 119.2(5) . . ?
C8_A:1 C3_A:1 N_A:1 120.8(5) . . ?
C5_A:1 C4_A:1 C3_A:1 120.0 . . ?
C4_A:1 C5_A:1 C6_A:1 120.0 . . ?
C7_A:1 C6_A:1 C5_A:1 120.0 . . ?
C7_A:1 C6_A:1 C9_A:1 122.9(11) . . ?
C5_A:1 C6_A:1 C9_A:1 117.1(11) . . ?
C8_A:1 C7_A:1 C6_A:1 120.0 . . ?
C7_A:1 C8_A:1 C3_A:1 120.0 . . ?
C10_A:1 C9_A:1 C28_A:1 129.9(17) . . ?
C10_A:1 C9_A:1 C6_A:1 114.2(14) . . ?
C28_A:1 C9_A:1 C6_A:1 115.4(15) . . ?
C9_A:1 C10_A:1 N7_A:1 122.7(14) . . ?
C9_A:1 C10_A:1 C11_A:1 128.9(16) . . ?
N7_A:1 C10_A:1 C11_A:1 108.4(14) . . ?
C12_A:1 C11_A:1 C10_A:1 108.1(15) . . ?
C11_A:1 C12_A:1 C13_A:1 108.2(15) . . ?
C14_A:1 C13_A:1 N7_A:1 122.9(15) . . ?
C14_A:1 C13_A:1 C12_A:1 125.6(16) . . ?
N7_A:1 C13_A:1 C12_A:1 111.5(14) . . ?
C15_A:1 C14_A:1 C13_A:1 126.9(17) . . ?
C15_A:1 C14_A:1 C47_A:1 114.3(16) . . ?
C13_A:1 C14_A:1 C47_A:1 115.9(16) . . ?
C14_A:1 C15_A:1 N1_A:1 123.2(15) . . ?
C14_A:1 C15_A:1 C16_A:1 129.2(16) . . ?
N1_A:1 C15_A:1 C16_A:1 106.3(14) . . ?
C17_A:1 C16_A:1 C15_A:1 110.8(16) . . ?
C16_A:1 C17_A:1 C18_A:1 108.7(16) . . ?
C19_A:1 C18_A:1 N1_A:1 127.6(14) . . ?
C19_A:1 C18_A:1 C17_A:1 126.7(15) . . ?
N1_A:1 C18_A:1 C17_A:1 104.7(13) . . ?
C18_A:1 C19_A:1 C20_A:1 122.3(15) . . ?
C18_A:1 C19_A:1 C38_A:1 117.0(13) . . ?
C20_A:1 C19_A:1 C38_A:1 119.8(13) . . ?
N2_A:1 C20_A:1 C19_A:1 129.0(15) . . ?
N2_A:1 C20_A:1 C21_A:1 110.0(15) . . ?
C19_A:1 C20_A:1 C21_A:1 120.9(15) . . ?
C22_A:1 C21_A:1 C20_A:1 105.9(16) . . ?
C21_A:1 C22_A:1 C23_A:1 110.8(16) . . ?
N2_A:1 C23_A:1 C22_A:1 105.9(15) . . ?
N2_A:1 C23_A:1 C24_A:1 125.9(15) . . ?
C22_A:1 C23_A:1 C24_A:1 128.1(15) . . ?
C25_A:1 C24_A:1 C23_A:1 125.3(16) . . ?
C25_A:1 C24_A:1 C29_A:1 118.2(15) . . ?
C23_A:1 C24_A:1 C29_A:1 116.4(14) . . ?
N3_A:1 C25_A:1 C26_A:1 107.0(15) . . ?
N3_A:1 C25_A:1 C24_A:1 127.3(17) . . ?
C26_A:1 C25_A:1 C24_A:1 125.6(16) . . ?
C27_A:1 C26_A:1 C25_A:1 106.3(17) . . ?
C26_A:1 C27_A:1 C28_A:1 107.5(18) . . ?
C27_A:1 C28_A:1 N3_A:1 110.9(16) . . ?
C27_A:1 C28_A:1 C9_A:1 126.0(18) . . ?
N3_A:1 C28_A:1 C9_A:1 122.5(17) . . ?
C30_A:1 C29_A:1 C34_A:1 120.0 . . ?
C30_A:1 C29_A:1 C24_A:1 119.9(11) . . ?
C34_A:1 C29_A:1 C24_A:1 120.1(11) . . ?
C29_A:1 C30_A:1 C31_A:1 120.0 . . ?
C30_A:1 C31_A:1 C32_A:1 120.0 . . ?
C33_A:1 C32_A:1 C31_A:1 120.0 . . ?
C33_A:1 C32_A:1 N4_A:1 117.4(13) . . ?
C31_A:1 C32_A:1 N4_A:1 122.5(13) . . ?
C32_A:1 C33_A:1 C34_A:1 120.0 . . ?
C33_A:1 C34_A:1 C29_A:1 120.0 . . ?
C39_A:1 C38_A:1 C43_A:1 120.0 . . ?
C39_A:1 C38_A:1 C19_A:1 119.2(10) . . ?
C43_A:1 C38_A:1 C19_A:1 120.7(10) . . ?
C40_A:1 C39_A:1 C38_A:1 120.0 . . ?
C39_A:1 C40_A:1 C41_A:1 120.0 . . ?
C42_A:1 C41_A:1 C40_A:1 120.0 . . ?
C42_A:1 C41_A:1 N5_A:1 121.5(8) . . ?
C40_A:1 C41_A:1 N5_A:1 118.5(8) . . ?
C41_A:1 C42_A:1 C43_A:1 120.0 . . ?
C42_A:1 C43_A:1 C38_A:1 120.0 . . ?
C48_A:1 C47_A:1 C52_A:1 120.0 . . ?
C48_A:1 C47_A:1 C14_A:1 116.5(14) . . ?
C52_A:1 C47_A:1 C14_A:1 123.4(14) . . ?
C47_A:1 C48_A:1 C49_A:1 120.0 . . ?
C48_A:1 C49_A:1 C50_A:1 120.0 . . ?
C51_A:1 C50_A:1 C49_A:1 120.0 . . ?
C51_A:1 C50_A:1 N6_A:1 116.9(14) . . ?
C49_A:1 C50_A:1 N6_A:1 123.1(14) . . ?
C50_A:1 C51_A:1 C52_A:1 120.0 . . ?
C51_A:1 C52_A:1 C47_A:1 120.0 . . ?
C2_A:1 N_A:1 C_A:1 108.7(14) . . ?
C2_A:1 N_A:1 C3_A:1 111.1(12) . . ?
C_A:1 N_A:1 C3_A:1 112.7(10) . . ?
C2_A:1 N_A:1 C1_A:1 106.9(12) . . ?
C_A:1 N_A:1 C1_A:1 108.9(12) . . ?
C3_A:1 N_A:1 C1_A:1 108.4(9) . . ?
C15_A:1 N1_A:1 C18_A:1 108.6(13) . . ?
C20_A:1 N2_A:1 C23_A:1 107.3(14) . . ?
C25_A:1 N3_A:1 C28_A:1 108.0(16) . . ?
C32_A:1 N4_A:1 C37_A:1 113.4(16) . . ?
C32_A:1 N4_A:1 C35_A:1 109.5(15) . . ?
C37_A:1 N4_A:1 C35_A:1 99.9(19) . . ?
C32_A:1 N4_A:1 C36_A:1 108.8(14) . . ?
C37_A:1 N4_A:1 C36_A:1 105.7(18) . . ?
C35_A:1 N4_A:1 C36_A:1 119(2) . . ?
C41_A:1 N5_A:1 C45_A:1 113.1(10) . . ?
C41_A:1 N5_A:1 C46_A:1 108.6(10) . . ?
C45_A:1 N5_A:1 C46_A:1 108.2(13) . . ?
C41_A:1 N5_A:1 C44_A:1 107.2(10) . . ?
C45_A:1 N5_A:1 C44_A:1 107.8(12) . . ?
C46_A:1 N5_A:1 C44_A:1 111.9(13) . . ?
C50_A:1 N6_A:1 C53_A:1 111.0(17) . . ?
C50_A:1 N6_A:1 C55_A:1 106.0(13) . . ?
C53_A:1 N6_A:1 C55_A:1 104.4(18) . . ?
C50_A:1 N6_A:1 C54_A:1 111.3(17) . . ?
C53_A:1 N6_A:1 C54_A:1 111.0(19) . . ?
C55_A:1 N6_A:1 C54_A:1 112.8(17) . . ?
C13_A:1 N7_A:1 C10_A:1 103.8(12) . . ?
C4_A:2 C3_A:2 C8_A:2 120.0 . . ?
C4_A:2 C3_A:2 N_A:2 120.4(6) . . ?
C8_A:2 C3_A:2 N_A:2 119.6(6) . . ?
C5_A:2 C4_A:2 C3_A:2 120.0 . . ?
C6_A:2 C5_A:2 C4_A:2 120.0 . . ?
C5_A:2 C6_A:2 C7_A:2 120.0 . . ?
C5_A:2 C6_A:2 C9_A:2 121.5(9) . . ?
C7_A:2 C6_A:2 C9_A:2 118.5(9) . . ?
C6_A:2 C7_A:2 C8_A:2 120.0 . . ?
C7_A:2 C8_A:2 C3_A:2 120.0 . . ?
C10_A:2 C9_A:2 C28_A:2 123.0(19) . . ?
C10_A:2 C9_A:2 C6_A:2 119.7(17) . . ?
C28_A:2 C9_A:2 C6_A:2 117.2(18) . . ?
C9_A:2 C10_A:2 N7_A:2 128(2) . . ?
C9_A:2 C10_A:2 C11_A:2 127(2) . . ?
N7_A:2 C10_A:2 C11_A:2 105(2) . . ?
C12_A:2 C11_A:2 C10_A:2 110(2) . . ?
C11_A:2 C12_A:2 C13_A:2 109(2) . . ?
C14_A:2 C13_A:2 C12_A:2 127(2) . . ?
C14_A:2 C13_A:2 N7_A:2 127(2) . . ?
C12_A:2 C13_A:2 N7_A:2 106(2) . . ?
C13_A:2 C14_A:2 C47_A:2 120.1(18) . . ?
C13_A:2 C14_A:2 C15_A:2 124(2) . . ?
C47_A:2 C14_A:2 C15_A:2 115.8(18) . . ?
N1_A:2 C15_A:2 C16_A:2 111.6(17) . . ?
N1_A:2 C15_A:2 C14_A:2 124.0(19) . . ?
C16_A:2 C15_A:2 C14_A:2 124.4(18) . . ?
C17_A:2 C16_A:2 C15_A:2 105.9(19) . . ?
C16_A:2 C17_A:2 C18_A:2 111(2) . . ?
C19_A:2 C18_A:2 N1_A:2 125(2) . . ?
C19_A:2 C18_A:2 C17_A:2 129(2) . . ?
N1_A:2 C18_A:2 C17_A:2 105.8(17) . . ?
C20_A:2 C19_A:2 C18_A:2 128(2) . . ?
C20_A:2 C19_A:2 C38_A:2 117.5(18) . . ?
C18_A:2 C19_A:2 C38_A:2 114.8(18) . . ?
C21_A:2 C20_A:2 C19_A:2 130(2) . . ?
C21_A:2 C20_A:2 N2_A:2 107(2) . . ?
C19_A:2 C20_A:2 N2_A:2 123(2) . . ?
C20_A:2 C21_A:2 C22_A:2 116(2) . . ?
C21_A:2 C22_A:2 C23_A:2 104.2(18) . . ?
C24_A:2 C23_A:2 N2_A:2 129.9(17) . . ?
C24_A:2 C23_A:2 C22_A:2 126.7(19) . . ?
N2_A:2 C23_A:2 C22_A:2 103.4(18) . . ?
C23_A:2 C24_A:2 C25_A:2 120.1(18) . . ?
C23_A:2 C24_A:2 C29_A:2 120.1(16) . . ?
C25_A:2 C24_A:2 C29_A:2 119.1(18) . . ?
N3_A:2 C25_A:2 C24_A:2 128.8(19) . . ?
N3_A:2 C25_A:2 C26_A:2 111.5(16) . . ?
C24_A:2 C25_A:2 C26_A:2 119.7(18) . . ?
C27_A:2 C26_A:2 C25_A:2 105.5(17) . . ?
C26_A:2 C27_A:2 C28_A:2 109.0(18) . . ?
C9_A:2 C28_A:2 N3_A:2 126.2(18) . . ?
C9_A:2 C28_A:2 C27_A:2 125.0(18) . . ?
N3_A:2 C28_A:2 C27_A:2 108.7(16) . . ?
C30_A:2 C29_A:2 C34_A:2 120.0 . . ?
C30_A:2 C29_A:2 C24_A:2 116.2(9) . . ?
C34_A:2 C29_A:2 C24_A:2 123.8(9) . . ?
C31_A:2 C30_A:2 C29_A:2 120.0 . . ?
C30_A:2 C31_A:2 C32_A:2 120.0 . . ?
C33_A:2 C32_A:2 C31_A:2 120.0 . . ?
C33_A:2 C32_A:2 N4_A:2 118.6(11) . . ?
C31_A:2 C32_A:2 N4_A:2 121.1(11) . . ?
C32_A:2 C33_A:2 C34_A:2 120.0 . . ?
C33_A:2 C34_A:2 C29_A:2 120.0 . . ?
C39_A:2 C38_A:2 C43_A:2 120.0 . . ?
C39_A:2 C38_A:2 C19_A:2 113.5(10) . . ?
C43_A:2 C38_A:2 C19_A:2 126.4(10) . . ?
C40_A:2 C39_A:2 C38_A:2 120.0 . . ?
C39_A:2 C40_A:2 C41_A:2 120.0 . . ?
C42_A:2 C41_A:2 C40_A:2 120.0 . . ?
C42_A:2 C41_A:2 N5_A:2 117.7(10) . . ?
C40_A:2 C41_A:2 N5_A:2 122.1(10) . . ?
C41_A:2 C42_A:2 C43_A:2 120.0 . . ?
C42_A:2 C43_A:2 C38_A:2 120.0 . . ?
C48_A:2 C47_A:2 C52_A:2 120.0 . . ?
C48_A:2 C47_A:2 C14_A:2 123.4(11) . . ?
C52_A:2 C47_A:2 C14_A:2 116.5(11) . . ?
C47_A:2 C48_A:2 C49_A:2 120.0 . . ?
C50_A:2 C49_A:2 C48_A:2 120.0 . . ?
C51_A:2 C50_A:2 C49_A:2 120.0 . . ?
C51_A:2 C50_A:2 N6_A:2 117.4(15) . . ?
C49_A:2 C50_A:2 N6_A:2 121.1(15) . . ?
C50_A:2 C51_A:2 C52_A:2 120.0 . . ?
C51_A:2 C52_A:2 C47_A:2 120.0 . . ?
C3_A:2 N_A:2 C1_A:2 107.7(15) . . ?
C3_A:2 N_A:2 C_A:2 108.4(13) . . ?
C1_A:2 N_A:2 C_A:2 91.0(11) . . ?
C3_A:2 N_A:2 C2_A:2 115.7(15) . . ?
C1_A:2 N_A:2 C2_A:2 106(2) . . ?
C_A:2 N_A:2 C2_A:2 124.2(19) . . ?
C15_A:2 N1_A:2 C18_A:2 105.7(17) . . ?
C20_A:2 N2_A:2 C23_A:2 109.5(16) . . ?
C25_A:2 N3_A:2 C28_A:2 105.3(16) . . ?
C32_A:2 N4_A:2 C36_A:2 110.3(15) . . ?
C32_A:2 N4_A:2 C37_A:2 112.4(15) . . ?
C36_A:2 N4_A:2 C37_A:2 123(2) . . ?
C32_A:2 N4_A:2 C35_A:2 107.9(15) . . ?
C36_A:2 N4_A:2 C35_A:2 102(2) . . ?
C37_A:2 N4_A:2 C35_A:2 99(2) . . ?
C41_A:2 N5_A:2 C45_A:2 104.9(19) . . ?
C41_A:2 N5_A:2 C46_A:2 101.2(15) . . ?
C45_A:2 N5_A:2 C46_A:2 122(3) . . ?
C41_A:2 N5_A:2 C44_A:2 113.3(18) . . ?
C45_A:2 N5_A:2 C44_A:2 92.1(12) . . ?
C46_A:2 N5_A:2 C44_A:2 123(3) . . ?
C53_A:2 N6_A:2 C50_A:2 124(3) . . ?
C53_A:2 N6_A:2 C54_A:2 92(3) . . ?
C50_A:2 N6_A:2 C54_A:2 103(2) . . ?
C53_A:2 N6_A:2 C55_A:2 123(3) . . ?
C50_A:2 N6_A:2 C55_A:2 109(2) . . ?
C54_A:2 N6_A:2 C55_A:2 97(3) . . ?
C10_A:2 N7_A:2 C13_A:2 109.7(18) . . ?
C4_A:3 C3_A:3 C8_A:3 120.0 . . ?
C4_A:3 C3_A:3 N_A:3 118.3(6) . . ?
C8_A:3 C3_A:3 N_A:3 121.7(6) . . ?
C3_A:3 C4_A:3 C5_A:3 120.0 . . ?
C6_A:3 C5_A:3 C4_A:3 120.0 . . ?
C5_A:3 C6_A:3 C7_A:3 120.0 . . ?
C5_A:3 C6_A:3 C9_A:3 119.0(9) . . ?
C7_A:3 C6_A:3 C9_A:3 120.9(9) . . ?
C6_A:3 C7_A:3 C8_A:3 120.0 . . ?
C7_A:3 C8_A:3 C3_A:3 120.0 . . ?
C10_A:3 C9_A:3 C28_A:3 129.1(18) . . ?
C10_A:3 C9_A:3 C6_A:3 115.5(16) . . ?
C28_A:3 C9_A:3 C6_A:3 115.3(17) . . ?
C9_A:3 C10_A:3 N7_A:3 125.4(17) . . ?
C9_A:3 C10_A:3 C11_A:3 127.7(17) . . ?
N7_A:3 C10_A:3 C11_A:3 106.7(16) . . ?
C12_A:3 C11_A:3 C10_A:3 109.6(17) . . ?
C11_A:3 C12_A:3 C13_A:3 105.7(17) . . ?
N7_A:3 C13_A:3 C14_A:3 130.2(17) . . ?
N7_A:3 C13_A:3 C12_A:3 108.6(16) . . ?
C14_A:3 C13_A:3 C12_A:3 121.1(17) . . ?
C13_A:3 C14_A:3 C15_A:3 123.3(18) . . ?
C13_A:3 C14_A:3 C47_A:3 118.7(15) . . ?
C15_A:3 C14_A:3 C47_A:3 117.9(16) . . ?
N1_A:3 C15_A:3 C14_A:3 122.9(18) . . ?
N1_A:3 C15_A:3 C16_A:3 110.9(16) . . ?
C14_A:3 C15_A:3 C16_A:3 126.2(17) . . ?
C17_A:3 C16_A:3 C15_A:3 105.7(17) . . ?
C16_A:3 C17_A:3 C18_A:3 107.6(16) . . ?
C19_A:3 C18_A:3 N1_A:3 123.1(18) . . ?
C19_A:3 C18_A:3 C17_A:3 128.2(18) . . ?
N1_A:3 C18_A:3 C17_A:3 108.4(17) . . ?
C20_A:3 C19_A:3 C18_A:3 125.7(17) . . ?
C20_A:3 C19_A:3 C38_A:3 119.5(16) . . ?
C18_A:3 C19_A:3 C38_A:3 114.8(17) . . ?
N2_A:3 C20_A:3 C19_A:3 129.8(17) . . ?
N2_A:3 C20_A:3 C21_A:3 107.2(16) . . ?
C19_A:3 C20_A:3 C21_A:3 122.8(16) . . ?
C22_A:3 C21_A:3 C20_A:3 107.1(17) . . ?
C21_A:3 C22_A:3 C23_A:3 103.8(19) . . ?
N2_A:3 C23_A:3 C24_A:3 124.0(18) . . ?
N2_A:3 C23_A:3 C22_A:3 113.7(18) . . ?
C24_A:3 C23_A:3 C22_A:3 122.0(18) . . ?
C23_A:3 C24_A:3 C25_A:3 130.1(17) . . ?
C23_A:3 C24_A:3 C29_A:3 116.2(17) . . ?
C25_A:3 C24_A:3 C29_A:3 113.6(16) . . ?
N3_A:3 C25_A:3 C26_A:3 106.3(17) . . ?
N3_A:3 C25_A:3 C24_A:3 121.0(18) . . ?
C26_A:3 C25_A:3 C24_A:3 132.7(17) . . ?
C27_A:3 C26_A:3 C25_A:3 111.0(18) . . ?
C26_A:3 C27_A:3 C28_A:3 107.0(18) . . ?
N3_A:3 C28_A:3 C9_A:3 124.2(17) . . ?
N3_A:3 C28_A:3 C27_A:3 106.1(16) . . ?
C9_A:3 C28_A:3 C27_A:3 129.7(18) . . ?
C30_A:3 C29_A:3 C34_A:3 120.0 . . ?
C30_A:3 C29_A:3 C24_A:3 121.6(9) . . ?
C34_A:3 C29_A:3 C24_A:3 118.3(9) . . ?
C29_A:3 C30_A:3 C31_A:3 120.0 . . ?
C30_A:3 C31_A:3 C32_A:3 120.0 . . ?
C33_A:3 C32_A:3 C31_A:3 120.0 . . ?
C33_A:3 C32_A:3 N4_A:3 120.2(8) . . ?
C31_A:3 C32_A:3 N4_A:3 119.4(8) . . ?
C32_A:3 C33_A:3 C34_A:3 120.0 . . ?
C33_A:3 C34_A:3 C29_A:3 120.0 . . ?
C39_A:3 C38_A:3 C43_A:3 120.0 . . ?
C39_A:3 C38_A:3 C19_A:3 121.1(9) . . ?
C43_A:3 C38_A:3 C19_A:3 118.8(9) . . ?
C38_A:3 C39_A:3 C40_A:3 120.0 . . ?
C41_A:3 C40_A:3 C39_A:3 120.0 . . ?
C40_A:3 C41_A:3 C42_A:3 120.0 . . ?
C40_A:3 C41_A:3 N5_A:3 119.3(9) . . ?
C42_A:3 C41_A:3 N5_A:3 120.5(9) . . ?
C43_A:3 C42_A:3 C41_A:3 120.0 . . ?
C42_A:3 C43_A:3 C38_A:3 120.0 . . ?
C48_A:3 C47_A:3 C52_A:3 120.0 . . ?
C48_A:3 C47_A:3 C14_A:3 122.5(9) . . ?
C52_A:3 C47_A:3 C14_A:3 117.5(9) . . ?
C49_A:3 C48_A:3 C47_A:3 120.0 . . ?
C50_A:3 C49_A:3 C48_A:3 120.0 . . ?
C51_A:3 C50_A:3 C49_A:3 120.0 . . ?
C51_A:3 C50_A:3 N6_A:3 122.3(11) . . ?
C49_A:3 C50_A:3 N6_A:3 117.5(11) . . ?
C50_A:3 C51_A:3 C52_A:3 120.0 . . ?
C51_A:3 C52_A:3 C47_A:3 120.0 . . ?
C_A:3 N_A:3 C3_A:3 111.5(13) . . ?
C_A:3 N_A:3 C2_A:3 115(3) . . ?
C3_A:3 N_A:3 C2_A:3 111.6(18) . . ?
C_A:3 N_A:3 C1_A:3 99(3) . . ?
C3_A:3 N_A:3 C1_A:3 112(2) . . ?
C2_A:3 N_A:3 C1_A:3 107(3) . . ?
C15_A:3 N1_A:3 C18_A:3 107.0(16) . . ?
C23_A:3 N2_A:3 C20_A:3 108.1(16) . . ?
C25_A:3 N3_A:3 C28_A:3 109.4(16) . . ?
C37_A:3 N4_A:3 C35_A:3 112(2) . . ?
C37_A:3 N4_A:3 C32_A:3 103.8(13) . . ?
C35_A:3 N4_A:3 C32_A:3 110.9(16) . . ?
C37_A:3 N4_A:3 C36_A:3 106(2) . . ?
C35_A:3 N4_A:3 C36_A:3 112.7(18) . . ?
C32_A:3 N4_A:3 C36_A:3 111.1(11) . . ?
C45_A:3 N5_A:3 C41_A:3 112.2(13) . . ?
C45_A:3 N5_A:3 C44_A:3 100.7(19) . . ?
C41_A:3 N5_A:3 C44_A:3 108.2(14) . . ?
C45_A:3 N5_A:3 C46_A:3 106(2) . . ?
C41_A:3 N5_A:3 C46_A:3 117.4(17) . . ?
C44_A:3 N5_A:3 C46_A:3 111(2) . . ?
C54_A:3 N6_A:3 C55_A:3 113.1(19) . . ?
C54_A:3 N6_A:3 C53_A:3 107.8(17) . . ?
C55_A:3 N6_A:3 C53_A:3 108.2(19) . . ?
C54_A:3 N6_A:3 C50_A:3 109.7(17) . . ?
C55_A:3 N6_A:3 C50_A:3 107.6(16) . . ?
C53_A:3 N6_A:3 C50_A:3 110.3(13) . . ?
C13_A:3 N7_A:3 C10_A:3 109.3(15) . . ?
C4_A:4 C3_A:4 C8_A:4 120.0 . . ?
C4_A:4 C3_A:4 N_A:4 122.8(6) . . ?
C8_A:4 C3_A:4 N_A:4 117.0(6) . . ?
C5_A:4 C4_A:4 C3_A:4 120.0 . . ?
C4_A:4 C5_A:4 C6_A:4 120.0 . . ?
C7_A:4 C6_A:4 C5_A:4 120.0 . . ?
C7_A:4 C6_A:4 C9_A:4 110.3(10) . . ?
C5_A:4 C6_A:4 C9_A:4 128.9(10) . . ?
C8_A:4 C7_A:4 C6_A:4 120.0 . . ?
C7_A:4 C8_A:4 C3_A:4 120.0 . . ?
C28_A:4 C9_A:4 C10_A:4 122.0(18) . . ?
C28_A:4 C9_A:4 C6_A:4 121.5(17) . . ?
C10_A:4 C9_A:4 C6_A:4 116.4(16) . . ?
C9_A:4 C10_A:4 N7_A:4 127.3(17) . . ?
C9_A:4 C10_A:4 C11_A:4 126.1(17) . . ?
N7_A:4 C10_A:4 C11_A:4 106.3(16) . . ?
C12_A:4 C11_A:4 C10_A:4 109.5(17) . . ?
C11_A:4 C12_A:4 C13_A:4 105.3(17) . . ?
N7_A:4 C13_A:4 C12_A:4 114.2(17) . . ?
N7_A:4 C13_A:4 C14_A:4 123.0(16) . . ?
C12_A:4 C13_A:4 C14_A:4 121.5(17) . . ?
C15_A:4 C14_A:4 C13_A:4 121.8(16) . . ?
C15_A:4 C14_A:4 C47_A:4 118.2(16) . . ?
C13_A:4 C14_A:4 C47_A:4 119.9(16) . . ?
N1_A:4 C15_A:4 C14_A:4 129.7(17) . . ?
N1_A:4 C15_A:4 C16_A:4 105.3(16) . . ?
C14_A:4 C15_A:4 C16_A:4 124.5(17) . . ?
C17_A:4 C16_A:4 C15_A:4 108.1(16) . . ?
C16_A:4 C17_A:4 C18_A:4 113.5(17) . . ?
C19_A:4 C18_A:4 C17_A:4 131.7(17) . . ?
C19_A:4 C18_A:4 N1_A:4 126.7(17) . . ?
C17_A:4 C18_A:4 N1_A:4 101.4(15) . . ?
C18_A:4 C19_A:4 C20_A:4 125.7(17) . . ?
C18_A:4 C19_A:4 C38_A:4 116.1(15) . . ?
C20_A:4 C19_A:4 C38_A:4 116.9(15) . . ?
C21_A:4 C20_A:4 C19_A:4 129.2(17) . . ?
C21_A:4 C20_A:4 N2_A:4 108.9(16) . . ?
C19_A:4 C20_A:4 N2_A:4 121.7(16) . . ?
C22_A:4 C21_A:4 C20_A:4 109.9(19) . . ?
C21_A:4 C22_A:4 C23_A:4 104.0(18) . . ?
N2_A:4 C23_A:4 C22_A:4 115.3(17) . . ?
N2_A:4 C23_A:4 C24_A:4 125.9(17) . . ?
C22_A:4 C23_A:4 C24_A:4 118.7(16) . . ?
C25_A:4 C24_A:4 C23_A:4 119.3(16) . . ?
C25_A:4 C24_A:4 C29_A:4 119.0(17) . . ?
C23_A:4 C24_A:4 C29_A:4 121.4(17) . . ?
N3_A:4 C25_A:4 C26_A:4 107.8(17) . . ?
N3_A:4 C25_A:4 C24_A:4 128.2(18) . . ?
C26_A:4 C25_A:4 C24_A:4 123.9(17) . . ?
C25_A:4 C26_A:4 C27_A:4 109.4(16) . . ?
C28_A:4 C27_A:4 C26_A:4 105.1(16) . . ?
C9_A:4 C28_A:4 N3_A:4 128.5(18) . . ?
C9_A:4 C28_A:4 C27_A:4 123.9(19) . . ?
N3_A:4 C28_A:4 C27_A:4 107.5(16) . . ?
C30_A:4 C29_A:4 C34_A:4 120.0 . . ?
C30_A:4 C29_A:4 C24_A:4 120.1(10) . . ?
C34_A:4 C29_A:4 C24_A:4 119.7(10) . . ?
C31_A:4 C30_A:4 C29_A:4 120.0 . . ?
C30_A:4 C31_A:4 C32_A:4 120.0 . . ?
C31_A:4 C32_A:4 C33_A:4 120.0 . . ?
C31_A:4 C32_A:4 N4_A:4 117.7(13) . . ?
C33_A:4 C32_A:4 N4_A:4 122.2(13) . . ?
C34_A:4 C33_A:4 C32_A:4 120.0 . . ?
C33_A:4 C34_A:4 C29_A:4 120.0 . . ?
C39_A:4 C38_A:4 C43_A:4 120.0 . . ?
C39_A:4 C38_A:4 C19_A:4 116.3(9) . . ?
C43_A:4 C38_A:4 C19_A:4 123.6(9) . . ?
C38_A:4 C39_A:4 C40_A:4 120.0 . . ?
C39_A:4 C40_A:4 C41_A:4 120.0 . . ?
C42_A:4 C41_A:4 C40_A:4 120.0 . . ?
C42_A:4 C41_A:4 N5_A:4 120.6(10) . . ?
C40_A:4 C41_A:4 N5_A:4 119.4(10) . . ?
C43_A:4 C42_A:4 C41_A:4 120.0 . . ?
C42_A:4 C43_A:4 C38_A:4 120.0 . . ?
C48_A:4 C47_A:4 C52_A:4 120.0 . . ?
C48_A:4 C47_A:4 C14_A:4 119.7(9) . . ?
C52_A:4 C47_A:4 C14_A:4 120.3(9) . . ?
C49_A:4 C48_A:4 C47_A:4 120.0 . . ?
C50_A:4 C49_A:4 C48_A:4 120.0 . . ?
C49_A:4 C50_A:4 C51_A:4 120.0 . . ?
C49_A:4 C50_A:4 N6_A:4 118.7(9) . . ?
C51_A:4 C50_A:4 N6_A:4 121.2(9) . . ?
C52_A:4 C51_A:4 C50_A:4 120.0 . . ?
C51_A:4 C52_A:4 C47_A:4 120.0 . . ?
C1_A:4 N_A:4 C2_A:4 96(4) . . ?
C1_A:4 N_A:4 C3_A:4 97.9(15) . . ?
C2_A:4 N_A:4 C3_A:4 112.4(19) . . ?
C1_A:4 N_A:4 C_A:4 141(3) . . ?
C2_A:4 N_A:4 C_A:4 85(4) . . ?
C3_A:4 N_A:4 C_A:4 117(2) . . ?
C15_A:4 N1_A:4 C18_A:4 111.5(15) . . ?
C23_A:4 N2_A:4 C20_A:4 101.9(15) . . ?
C25_A:4 N3_A:4 C28_A:4 110.0(16) . . ?
C36_A:4 N4_A:4 C32_A:4 107(2) . . ?
C36_A:4 N4_A:4 C35_A:4 126(3) . . ?
C32_A:4 N4_A:4 C35_A:4 107.1(18) . . ?
C36_A:4 N4_A:4 C37_A:4 92(2) . . ?
C32_A:4 N4_A:4 C37_A:4 114(2) . . ?
C35_A:4 N4_A:4 C37_A:4 110(3) . . ?
C46_A:4 N5_A:4 C41_A:4 113.0(14) . . ?
C46_A:4 N5_A:4 C44_A:4 103.7(18) . . ?
C41_A:4 N5_A:4 C44_A:4 110.2(14) . . ?
C46_A:4 N5_A:4 C45_A:4 110.5(18) . . ?
C41_A:4 N5_A:4 C45_A:4 106.4(12) . . ?
C44_A:4 N5_A:4 C45_A:4 113.2(18) . . ?
C54_A:4 N6_A:4 C55_A:4 116(2) . . ?
C54_A:4 N6_A:4 C50_A:4 110.9(14) . . ?
C55_A:4 N6_A:4 C50_A:4 114.4(14) . . ?
C54_A:4 N6_A:4 C53_A:4 101(2) . . ?
C55_A:4 N6_A:4 C53_A:4 105(2) . . ?
C50_A:4 N6_A:4 C53_A:4 106.8(13) . . ?
C13_A:4 N7_A:4 C10_A:4 104.2(15) . . ?
C4_A:5 C3_A:5 C8_A:5 120.0 . . ?
C4_A:5 C3_A:5 N_A:5 119.9(6) . . ?
C8_A:5 C3_A:5 N_A:5 119.7(6) . . ?
C3_A:5 C4_A:5 C5_A:5 120.0 . . ?
C4_A:5 C5_A:5 C6_A:5 120.0 . . ?
C5_A:5 C6_A:5 C7_A:5 120.0 . . ?
C5_A:5 C6_A:5 C9_A:5 121.2(10) . . ?
C7_A:5 C6_A:5 C9_A:5 118.6(10) . . ?
C8_A:5 C7_A:5 C6_A:5 120.0 . . ?
C7_A:5 C8_A:5 C3_A:5 120.0 . . ?
C28_A:5 C9_A:5 C10_A:5 128.5(16) . . ?
C28_A:5 C9_A:5 C6_A:5 118.2(15) . . ?
C10_A:5 C9_A:5 C6_A:5 113.3(14) . . ?
N7_A:5 C10_A:5 C11_A:5 109.3(16) . . ?
N7_A:5 C10_A:5 C9_A:5 122.0(16) . . ?
C11_A:5 C10_A:5 C9_A:5 128.7(16) . . ?
C12_A:5 C11_A:5 C10_A:5 106.6(16) . . ?
C11_A:5 C12_A:5 C13_A:5 106.9(16) . . ?
N7_A:5 C13_A:5 C14_A:5 128.6(16) . . ?
N7_A:5 C13_A:5 C12_A:5 106.4(15) . . ?
C14_A:5 C13_A:5 C12_A:5 124.5(16) . . ?
C15_A:5 C14_A:5 C13_A:5 126.5(16) . . ?
C15_A:5 C14_A:5 C47_A:5 116.4(14) . . ?
C13_A:5 C14_A:5 C47_A:5 117.1(14) . . ?
C14_A:5 C15_A:5 N1_A:5 124.9(16) . . ?
C14_A:5 C15_A:5 C16_A:5 125.1(16) . . ?
N1_A:5 C15_A:5 C16_A:5 109.9(16) . . ?
C17_A:5 C16_A:5 C15_A:5 107.2(16) . . ?
C16_A:5 C17_A:5 C18_A:5 108.3(16) . . ?
N1_A:5 C18_A:5 C19_A:5 127.4(15) . . ?
N1_A:5 C18_A:5 C17_A:5 107.7(14) . . ?
C19_A:5 C18_A:5 C17_A:5 124.9(15) . . ?
C20_A:5 C19_A:5 C18_A:5 125.3(16) . . ?
C20_A:5 C19_A:5 C38_A:5 118.5(15) . . ?
C18_A:5 C19_A:5 C38_A:5 115.8(14) . . ?
C19_A:5 C20_A:5 N2_A:5 126.1(16) . . ?
C19_A:5 C20_A:5 C21_A:5 130.6(16) . . ?
N2_A:5 C20_A:5 C21_A:5 103.3(14) . . ?
C22_A:5 C21_A:5 C20_A:5 110.5(15) . . ?
C21_A:5 C22_A:5 C23_A:5 109.1(16) . . ?
C24_A:5 C23_A:5 N2_A:5 122.6(15) . . ?
C24_A:5 C23_A:5 C22_A:5 129.4(16) . . ?
N2_A:5 C23_A:5 C22_A:5 108.0(14) . . ?
C23_A:5 C24_A:5 C25_A:5 126.3(16) . . ?
C23_A:5 C24_A:5 C29_A:5 115.5(14) . . ?
C25_A:5 C24_A:5 C29_A:5 118.1(14) . . ?
N3_A:5 C25_A:5 C26_A:5 110.6(15) . . ?
N3_A:5 C25_A:5 C24_A:5 129.2(15) . . ?
C26_A:5 C25_A:5 C24_A:5 120.1(16) . . ?
C27_A:5 C26_A:5 C25_A:5 105.5(15) . . ?
C26_A:5 C27_A:5 C28_A:5 105.3(15) . . ?
N3_A:5 C28_A:5 C9_A:5 124.3(16) . . ?
N3_A:5 C28_A:5 C27_A:5 112.2(15) . . ?
C9_A:5 C28_A:5 C27_A:5 123.5(16) . . ?
C30_A:5 C29_A:5 C34_A:5 120.0 . . ?
C30_A:5 C29_A:5 C24_A:5 120.2(10) . . ?
C34_A:5 C29_A:5 C24_A:5 119.8(10) . . ?
C29_A:5 C30_A:5 C31_A:5 120.0 . . ?
C30_A:5 C31_A:5 C32_A:5 120.0 . . ?
C33_A:5 C32_A:5 C31_A:5 120.0 . . ?
C33_A:5 C32_A:5 N4_A:5 116.0(9) . . ?
C31_A:5 C32_A:5 N4_A:5 123.6(9) . . ?
C32_A:5 C33_A:5 C34_A:5 120.0 . . ?
C33_A:5 C34_A:5 C29_A:5 120.0 . . ?
C39_A:5 C38_A:5 C43_A:5 120.0 . . ?
C39_A:5 C38_A:5 C19_A:5 119.4(11) . . ?
C43_A:5 C38_A:5 C19_A:5 120.6(11) . . ?
C38_A:5 C39_A:5 C40_A:5 120.0 . . ?
C39_A:5 C40_A:5 C41_A:5 120.0 . . ?
C42_A:5 C41_A:5 C40_A:5 120.0 . . ?
C42_A:5 C41_A:5 N5_A:5 117.6(9) . . ?
C40_A:5 C41_A:5 N5_A:5 122.4(9) . . ?
C41_A:5 C42_A:5 C43_A:5 120.0 . . ?
C42_A:5 C43_A:5 C38_A:5 120.0 . . ?
C48_A:5 C47_A:5 C52_A:5 120.0 . . ?
C48_A:5 C47_A:5 C14_A:5 119.3(10) . . ?
C52_A:5 C47_A:5 C14_A:5 120.5(10) . . ?
C49_A:5 C48_A:5 C47_A:5 120.0 . . ?
C50_A:5 C49_A:5 C48_A:5 120.0 . . ?
C49_A:5 C50_A:5 C51_A:5 120.0 . . ?
C49_A:5 C50_A:5 N6_A:5 120.2(8) . . ?
C51_A:5 C50_A:5 N6_A:5 119.8(8) . . ?
C52_A:5 C51_A:5 C50_A:5 120.0 . . ?
C51_A:5 C52_A:5 C47_A:5 120.0 . . ?
C1_A:5 N_A:5 C2_A:5 120.1(19) . . ?
C1_A:5 N_A:5 C3_A:5 115.1(14) . . ?
C2_A:5 N_A:5 C3_A:5 110.6(11) . . ?
C1_A:5 N_A:5 C_A:5 107.1(18) . . ?
C2_A:5 N_A:5 C_A:5 101.0(15) . . ?
C3_A:5 N_A:5 C_A:5 99.7(11) . . ?
C15_A:5 N1_A:5 C18_A:5 106.7(14) . . ?
C23_A:5 N2_A:5 C20_A:5 109.0(13) . . ?
C28_A:5 N3_A:5 C25_A:5 106.0(14) . . ?
C35_A:5 N4_A:5 C32_A:5 112.1(11) . . ?
C35_A:5 N4_A:5 C36_A:5 105.8(12) . . ?
C32_A:5 N4_A:5 C36_A:5 108.6(11) . . ?
C35_A:5 N4_A:5 C37_A:5 108.5(12) . . ?
C32_A:5 N4_A:5 C37_A:5 111.2(10) . . ?
C36_A:5 N4_A:5 C37_A:5 110.5(12) . . ?
C45_A:5 N5_A:5 C41_A:5 112.5(11) . . ?
C45_A:5 N5_A:5 C46_A:5 108.6(17) . . ?
C41_A:5 N5_A:5 C46_A:5 105.6(11) . . ?
C45_A:5 N5_A:5 C44_A:5 109.3(16) . . ?
C41_A:5 N5_A:5 C44_A:5 113.2(13) . . ?
C46_A:5 N5_A:5 C44_A:5 107.5(15) . . ?
C53_A:5 N6_A:5 C55_A:5 112.3(13) . . ?
C53_A:5 N6_A:5 C54_A:5 110.5(12) . . ?
C55_A:5 N6_A:5 C54_A:5 106.1(12) . . ?
C53_A:5 N6_A:5 C50_A:5 112.3(11) . . ?
C55_A:5 N6_A:5 C50_A:5 109.9(10) . . ?
C54_A:5 N6_A:5 C50_A:5 105.3(10) . . ?
C13_A:5 N7_A:5 C10_A:5 110.5(15) . . ?
C4_A:6 C3_A:6 C8_A:6 120.0 . . ?
C4_A:6 C3_A:6 N_A:6 119.8(6) . . ?
C8_A:6 C3_A:6 N_A:6 120.2(6) . . ?
C3_A:6 C4_A:6 C5_A:6 120.0 . . ?
C6_A:6 C5_A:6 C4_A:6 120.0 . . ?
C5_A:6 C6_A:6 C7_A:6 120.0 . . ?
C5_A:6 C6_A:6 C9_A:6 121.4(10) . . ?
C7_A:6 C6_A:6 C9_A:6 118.6(10) . . ?
C8_A:6 C7_A:6 C6_A:6 120.0 . . ?
C7_A:6 C8_A:6 C3_A:6 120.0 . . ?
C10_A:6 C9_A:6 C28_A:6 123(2) . . ?
C10_A:6 C9_A:6 C6_A:6 119.6(19) . . ?
C28_A:6 C9_A:6 C6_A:6 117.2(18) . . ?
N7_A:6 C10_A:6 C11_A:6 112(2) . . ?
N7_A:6 C10_A:6 C9_A:6 129(2) . . ?
C11_A:6 C10_A:6 C9_A:6 119(2) . . ?
C12_A:6 C11_A:6 C10_A:6 104(2) . . ?
C11_A:6 C12_A:6 C13_A:6 110(2) . . ?
N7_A:6 C13_A:6 C14_A:6 129(2) . . ?
N7_A:6 C13_A:6 C12_A:6 105(2) . . ?
C14_A:6 C13_A:6 C12_A:6 126(2) . . ?
C13_A:6 C14_A:6 C15_A:6 124(2) . . ?
C13_A:6 C14_A:6 C47_A:6 123(2) . . ?
C15_A:6 C14_A:6 C47_A:6 113(2) . . ?
N1_A:6 C15_A:6 C14_A:6 128(2) . . ?
N1_A:6 C15_A:6 C16_A:6 106(2) . . ?
C14_A:6 C15_A:6 C16_A:6 125(2) . . ?
C17_A:6 C16_A:6 C15_A:6 105.4(18) . . ?
C16_A:6 C17_A:6 C18_A:6 109(2) . . ?
C17_A:6 C18_A:6 N1_A:6 109(2) . . ?
C17_A:6 C18_A:6 C19_A:6 128(2) . . ?
N1_A:6 C18_A:6 C19_A:6 122.7(19) . . ?
C20_A:6 C19_A:6 C18_A:6 127(2) . . ?
C20_A:6 C19_A:6 C38_A:6 118(2) . . ?
C18_A:6 C19_A:6 C38_A:6 115.4(18) . . ?
N2_A:6 C20_A:6 C21_A:6 109(2) . . ?
N2_A:6 C20_A:6 C19_A:6 125(2) . . ?
C21_A:6 C20_A:6 C19_A:6 126(2) . . ?
C22_A:6 C21_A:6 C20_A:6 108(2) . . ?
C23_A:6 C22_A:6 C21_A:6 107(2) . . ?
C22_A:6 C23_A:6 N2_A:6 111.7(19) . . ?
C22_A:6 C23_A:6 C24_A:6 127(2) . . ?
N2_A:6 C23_A:6 C24_A:6 120(2) . . ?
C25_A:6 C24_A:6 C23_A:6 131(2) . . ?
C25_A:6 C24_A:6 C29_A:6 115.1(17) . . ?
C23_A:6 C24_A:6 C29_A:6 113.1(18) . . ?
N3_A:6 C25_A:6 C24_A:6 126(2) . . ?
N3_A:6 C25_A:6 C26_A:6 108(2) . . ?
C24_A:6 C25_A:6 C26_A:6 125(2) . . ?
C27_A:6 C26_A:6 C25_A:6 109.5(19) . . ?
C26_A:6 C27_A:6 C28_A:6 104.2(19) . . ?
N3_A:6 C28_A:6 C9_A:6 126(2) . . ?
N3_A:6 C28_A:6 C27_A:6 106(2) . . ?
C9_A:6 C28_A:6 C27_A:6 127.2(19) . . ?
C30_A:6 C29_A:6 C34_A:6 120.0 . . ?
C30_A:6 C29_A:6 C24_A:6 121.7(10) . . ?
C34_A:6 C29_A:6 C24_A:6 117.9(10) . . ?
C29_A:6 C30_A:6 C31_A:6 120.0 . . ?
C32_A:6 C31_A:6 C30_A:6 120.0 . . ?
C31_A:6 C32_A:6 C33_A:6 120.0 . . ?
C31_A:6 C32_A:6 N4_A:6 119.6(10) . . ?
C33_A:6 C32_A:6 N4_A:6 120.4(10) . . ?
C32_A:6 C33_A:6 C34_A:6 120.0 . . ?
C33_A:6 C34_A:6 C29_A:6 120.0 . . ?
C39_A:6 C38_A:6 C43_A:6 120.0 . . ?
C39_A:6 C38_A:6 C19_A:6 119.0(11) . . ?
C43_A:6 C38_A:6 C19_A:6 121.0(11) . . ?
C38_A:6 C39_A:6 C40_A:6 120.0 . . ?
C41_A:6 C40_A:6 C39_A:6 120.0 . . ?
C40_A:6 C41_A:6 C42_A:6 120.0 . . ?
C40_A:6 C41_A:6 N5_A:6 118.5(11) . . ?
C42_A:6 C41_A:6 N5_A:6 121.4(11) . . ?
C41_A:6 C42_A:6 C43_A:6 120.0 . . ?
C42_A:6 C43_A:6 C38_A:6 120.0 . . ?
C48_A:6 C47_A:6 C52_A:6 120.0 . . ?
C48_A:6 C47_A:6 C14_A:6 119.0(12) . . ?
C52_A:6 C47_A:6 C14_A:6 120.9(12) . . ?
C47_A:6 C48_A:6 C49_A:6 120.0 . . ?
C50_A:6 C49_A:6 C48_A:6 120.0 . . ?
C49_A:6 C50_A:6 C51_A:6 120.0 . . ?
C49_A:6 C50_A:6 N6_A:6 117.2(14) . . ?
C51_A:6 C50_A:6 N6_A:6 122.7(14) . . ?
C50_A:6 C51_A:6 C52_A:6 120.0 . . ?
C51_A:6 C52_A:6 C47_A:6 120.0 . . ?
C2_A:6 N_A:6 C3_A:6 122.0(16) . . ?
C2_A:6 N_A:6 C_A:6 111(2) . . ?
C3_A:6 N_A:6 C_A:6 110.0(13) . . ?
C2_A:6 N_A:6 C1_A:6 97(2) . . ?
C3_A:6 N_A:6 C1_A:6 111.2(17) . . ?
C_A:6 N_A:6 C1_A:6 104(2) . . ?
C15_A:6 N1_A:6 C18_A:6 110(2) . . ?
C20_A:6 N2_A:6 C23_A:6 104.5(19) . . ?
C28_A:6 N3_A:6 C25_A:6 112(2) . . ?
C35_A:6 N4_A:6 C36_A:6 117(3) . . ?
C35_A:6 N4_A:6 C32_A:6 109.5(18) . . ?
C36_A:6 N4_A:6 C32_A:6 109.0(17) . . ?
C35_A:6 N4_A:6 C37_A:6 101(2) . . ?
C36_A:6 N4_A:6 C37_A:6 110(3) . . ?
C32_A:6 N4_A:6 C37_A:6 110.9(14) . . ?
C46_A:6 N5_A:6 C45_A:6 114.4(17) . . ?
C46_A:6 N5_A:6 C41_A:6 111.8(15) . . ?
C45_A:6 N5_A:6 C41_A:6 111.1(15) . . ?
C46_A:6 N5_A:6 C44_A:6 102.3(17) . . ?
C45_A:6 N5_A:6 C44_A:6 110.4(15) . . ?
C41_A:6 N5_A:6 C44_A:6 106.2(12) . . ?
C55_A:6 N6_A:6 C50_A:6 109(2) . . ?
C55_A:6 N6_A:6 C54_A:6 109(3) . . ?
C50_A:6 N6_A:6 C54_A:6 103(2) . . ?
C55_A:6 N6_A:6 C53_A:6 124(3) . . ?
C50_A:6 N6_A:6 C53_A:6 110(2) . . ?
C54_A:6 N6_A:6 C53_A:6 99(3) . . ?
C10_A:6 N7_A:6 C13_A:6 109(2) . . ?
C39_B:1 C38_B:1 C37_B:1 117.2(18) . . ?
C39_B:1 C38_B:1 C42_B:1 121(2) . . ?
C37_B:1 C38_B:1 C42_B:1 121.4(17) . . ?
C45_B:1 C49_B:1 C50_B:1 117.4(18) . . ?
C23_B:1 C24_B:1 C25_B:1 123(3) . . ?
C23_B:1 C24_B:1 S4_B:1 120(3) . . ?
C25_B:1 C24_B:1 S4_B:1 117(2) . . ?
C17_B:1 C18_B:1 C19_B:1 120(2) . . ?
C53_B:1 C52_B:1 C51_B:1 122(2) . . ?
C53_B:1 C52_B:1 C_B:1 118.0(19) . . ?
C51_B:1 C52_B:1 C_B:1 120(2) . . ?
C18_B:1 C17_B:1 C16_B:1 121(2) . . ?
C18_B:1 C17_B:1 S5_B:1 119.9(19) . . ?
C16_B:1 C17_B:1 S5_B:1 118.6(18) . . ?
C1_B:1 C6_B:1 O_B:1 123(2) . . ?
C1_B:1 C6_B:1 C5_B:1 121(2) . . ?
O_B:1 C6_B:1 C5_B:1 116(3) . . ?
C48_B:1 C47_B:1 C46_B:1 124(3) . . ?
C48_B:1 C47_B:1 S2_B:1 115(2) . . ?
C46_B:1 C47_B:1 S2_B:1 120(2) . . ?
C32_B:1 C33_B:1 C34_B:1 123.6(19) . . ?
C32_B:1 C33_B:1 S_B:1 124.5(17) . . ?
C34_B:1 C33_B:1 S_B:1 110.5(17) . . ?
C11_B:1 C12_B:1 C13_B:1 121(2) . . ?
C11_B:1 C12_B:1 C14_B:1 123(2) . . ?
C13_B:1 C12_B:1 C14_B:1 117(2) . . ?
C17_B:1 C16_B:1 C15_B:1 124(2) . . ?
C6_B:1 C1_B:1 C_B:1 118(2) . . ?
C6_B:1 C1_B:1 C2_B:1 122(3) . . ?
C_B:1 C1_B:1 C2_B:1 120(3) . . ?
C27_B:1 C22_B:1 C23_B:1 122(2) . . ?
C27_B:1 C22_B:1 C21_B:1 126(2) . . ?
C23_B:1 C22_B:1 C21_B:1 112(2) . . ?
C19_B:1 C21_B:1 C22_B:1 123.4(15) . . ?
O8_B:1 S1_B:1 O9_B:1 127.4(18) . . ?
O8_B:1 S1_B:1 O7_B:1 112.6(17) . . ?
O9_B:1 S1_B:1 O7_B:1 96.4(17) . . ?
O8_B:1 S1_B:1 C40_B:1 110.5(12) . . ?
O9_B:1 S1_B:1 C40_B:1 101.1(11) . . ?
O7_B:1 S1_B:1 C40_B:1 106.6(12) . . ?
C20_B:1 C15_B:1 C16_B:1 113(2) . . ?
C20_B:1 C15_B:1 C14_B:1 125.5(19) . . ?
C16_B:1 C15_B:1 C14_B:1 121.5(18) . . ?
C4_B:1 C5_B:1 C7_B:1 123(3) . . ?
C4_B:1 C5_B:1 C6_B:1 114(3) . . ?
C7_B:1 C5_B:1 C6_B:1 124(2) . . ?
C44_B:1 C43_B:1 C42_B:1 125(2) . . ?
C44_B:1 C43_B:1 C48_B:1 115(2) . . ?
C42_B:1 C43_B:1 C48_B:1 120(2) . . ?
C5_B:1 C7_B:1 C8_B:1 115(2) . . ?
C55_B:1 C50_B:1 C51_B:1 113.7(18) . . ?
C55_B:1 C50_B:1 C49_B:1 127.4(19) . . ?
C51_B:1 C50_B:1 C49_B:1 117.8(18) . . ?
C36_B:1 C41_B:1 C40_B:1 118.1(18) . . ?
C40_B:1 C39_B:1 C38_B:1 122(2) . . ?
C12_B:1 C14_B:1 C15_B:1 114.3(16) . . ?
C33_B:1 C32_B:1 C31_B:1 122(2) . . ?
C52_B:1 C53_B:1 C54_B:1 119(2) . . ?
C9_B:1 C8_B:1 C13_B:1 122(2) . . ?
C9_B:1 C8_B:1 C7_B:1 121(2) . . ?
C13_B:1 C8_B:1 C7_B:1 117(2) . . ?
C29_B:1 C34_B:1 C33_B:1 111.4(19) . . ?
O26_B:1 S6_B:1 O28_B:1 132.7(19) . . ?
O26_B:1 S6_B:1 O27_B:1 112(2) . . ?
O28_B:1 S6_B:1 O27_B:1 80.9(16) . . ?
O26_B:1 S6_B:1 C10_B:1 109.6(13) . . ?
O28_B:1 S6_B:1 C10_B:1 109.9(14) . . ?
O27_B:1 S6_B:1 C10_B:1 106.1(12) . . ?
C2_B:1 C3_B:1 C4_B:1 122(3) . . ?
C2_B:1 C3_B:1 S7_B:1 115(3) . . ?
C4_B:1 C3_B:1 S7_B:1 123(3) . . ?
O18_B:1 C37_B:1 C36_B:1 122(2) . . ?
O18_B:1 C37_B:1 C38_B:1 114.8(18) . . ?
C36_B:1 C37_B:1 C38_B:1 123.0(19) . . ?
O30_B:1 S7_B:1 O31_B:1 115(3) . . ?
O30_B:1 S7_B:1 O29_B:1 115(3) . . ?
O31_B:1 S7_B:1 O29_B:1 99(2) . . ?
O30_B:1 S7_B:1 C3_B:1 113(2) . . ?
O31_B:1 S7_B:1 C3_B:1 109.5(15) . . ?
O29_B:1 S7_B:1 C3_B:1 102.9(15) . . ?
O11_B:1 S2_B:1 O10_B:1 133(2) . . ?
O11_B:1 S2_B:1 O12_B:1 104(2) . . ?
O10_B:1 S2_B:1 O12_B:1 99(3) . . ?
O11_B:1 S2_B:1 C47_B:1 107.6(14) . . ?
O10_B:1 S2_B:1 C47_B:1 106.3(15) . . ?
O12_B:1 S2_B:1 C47_B:1 103.7(17) . . ?
O23_B:1 S5_B:1 O24_B:1 129(2) . . ?
O23_B:1 S5_B:1 O25_B:1 100(2) . . ?
O24_B:1 S5_B:1 O25_B:1 102(2) . . ?
O23_B:1 S5_B:1 C17_B:1 110.4(15) . . ?
O24_B:1 S5_B:1 C17_B:1 107.2(13) . . ?
O25_B:1 S5_B:1 C17_B:1 106.3(12) . . ?
C50_B:1 C55_B:1 C54_B:1 129(2) . . ?
C47_B:1 C46_B:1 C45_B:1 119(2) . . ?
C43_B:1 C42_B:1 C38_B:1 116.0(18) . . ?
C3_B:1 C2_B:1 C1_B:1 116(3) . . ?
O20_B:1 S4_B:1 O21_B:1 116(2) . . ?
O20_B:1 S4_B:1 O22_B:1 107(3) . . ?
O21_B:1 S4_B:1 O22_B:1 116(3) . . ?
O20_B:1 S4_B:1 C24_B:1 111.4(17) . . ?
O21_B:1 S4_B:1 C24_B:1 106.9(17) . . ?
O22_B:1 S4_B:1 C24_B:1 98(2) . . ?
C12_B:1 C11_B:1 C10_B:1 121(2) . . ?
C52_B:1 C51_B:1 O16_B:1 123.0(19) . . ?
C52_B:1 C51_B:1 C50_B:1 121(2) . . ?
O16_B:1 C51_B:1 C50_B:1 116.0(17) . . ?
C55_B:1 C54_B:1 C53_B:1 115(2) . . ?
C55_B:1 C54_B:1 S3_B:1 125.4(19) . . ?
C53_B:1 C54_B:1 S3_B:1 119.4(17) . . ?
O6_B:1 S_B:1 O4_B:1 111.2(13) . . ?
O6_B:1 S_B:1 O5_B:1 106.3(16) . . ?
O4_B:1 S_B:1 O5_B:1 118.3(17) . . ?
O6_B:1 S_B:1 C33_B:1 105.2(11) . . ?
O4_B:1 S_B:1 C33_B:1 106.5(12) . . ?
O5_B:1 S_B:1 C33_B:1 108.5(13) . . ?
C3_B:1 C4_B:1 C5_B:1 125(3) . . ?
C20_B:1 C19_B:1 C18_B:1 117(2) . . ?
C20_B:1 C19_B:1 C21_B:1 128(2) . . ?
C18_B:1 C19_B:1 C21_B:1 114(2) . . ?
C26_B:1 C28_B:1 C29_B:1 114(2) . . ?
C8_B:1 C9_B:1 C10_B:1 119(2) . . ?
C37_B:1 C36_B:1 C41_B:1 120(2) . . ?
C37_B:1 C36_B:1 C35_B:1 122.8(19) . . ?
C41_B:1 C36_B:1 C35_B:1 117.0(18) . . ?
O14_B:1 S3_B:1 O13_B:1 120.4(15) . . ?
O14_B:1 S3_B:1 O15_B:1 108.2(17) . . ?
O13_B:1 S3_B:1 O15_B:1 103.3(17) . . ?
O14_B:1 S3_B:1 C54_B:1 111.0(14) . . ?
O13_B:1 S3_B:1 C54_B:1 107.6(11) . . ?
O15_B:1 S3_B:1 C54_B:1 105.0(14) . . ?
C32_B:1 C31_B:1 C30_B:1 118(2) . . ?
C32_B:1 C31_B:1 C35_B:1 120.9(17) . . ?
C30_B:1 C31_B:1 C35_B:1 120.5(17) . . ?
C25_B:1 C26_B:1 C28_B:1 122(2) . . ?
C25_B:1 C26_B:1 C27_B:1 112(3) . . ?
C28_B:1 C26_B:1 C27_B:1 126(3) . . ?
C11_B:1 C10_B:1 C9_B:1 121(2) . . ?
C11_B:1 C10_B:1 S6_B:1 121(2) . . ?
C9_B:1 C10_B:1 S6_B:1 117.7(18) . . ?
C39_B:1 C40_B:1 C41_B:1 119.5(18) . . ?
C39_B:1 C40_B:1 S1_B:1 123.4(19) . . ?
C41_B:1 C40_B:1 S1_B:1 116.7(15) . . ?
C1_B:1 C_B:1 C52_B:1 116.8(19) . . ?
C47_B:1 C48_B:1 C43_B:1 116(2) . . ?
C24_B:1 C23_B:1 C22_B:1 114(3) . . ?
C30_B:1 C29_B:1 C34_B:1 122(2) . . ?
C30_B:1 C29_B:1 C28_B:1 122(2) . . ?
C34_B:1 C29_B:1 C28_B:1 116(2) . . ?
C44_B:1 C45_B:1 C46_B:1 119(3) . . ?
C44_B:1 C45_B:1 C49_B:1 125(3) . . ?
C46_B:1 C45_B:1 C49_B:1 116(2) . . ?
C36_B:1 C35_B:1 C31_B:1 111.5(15) . . ?
C26_B:1 C25_B:1 C24_B:1 122(2) . . ?
O19_B:1 C30_B:1 C29_B:1 118.8(19) . . ?
O19_B:1 C30_B:1 C31_B:1 118.6(18) . . ?
C29_B:1 C30_B:1 C31_B:1 122(2) . . ?
C45_B:1 C44_B:1 O17_B:1 116(3) . . ?
C45_B:1 C44_B:1 C43_B:1 126(3) . . ?
O17_B:1 C44_B:1 C43_B:1 118(2) . . ?
O1_B:1 C13_B:1 C12_B:1 120.9(19) . . ?
O1_B:1 C13_B:1 C8_B:1 122(2) . . ?
C12_B:1 C13_B:1 C8_B:1 117(2) . . ?
C19_B:1 C20_B:1 C15_B:1 125(2) . . ?
C19_B:1 C20_B:1 O2_B:1 114.9(18) . . ?
C15_B:1 C20_B:1 O2_B:1 119.3(19) . . ?
C22_B:1 C27_B:1 O3_B:1 118(2) . . ?
C22_B:1 C27_B:1 C26_B:1 127(2) . . ?
O3_B:1 C27_B:1 C26_B:1 115(2) . . ?
O5_B:2 S_B:2 O4_B:2 115(2) . . ?
O5_B:2 S_B:2 O6_B:2 118(2) . . ?
O4_B:2 S_B:2 O6_B:2 90.9(19) . . ?
O5_B:2 S_B:2 C33_B:2 111.9(14) . . ?
O4_B:2 S_B:2 C33_B:2 111.0(14) . . ?
O6_B:2 S_B:2 C33_B:2 109.0(11) . . ?
C40_B:2 C39_B:2 C38_B:2 119.6(19) . . ?
C_B:2 C1_B:2 C2_B:2 127(2) . . ?
C_B:2 C1_B:2 C6_B:2 124(2) . . ?
C2_B:2 C1_B:2 C6_B:2 108(2) . . ?
C46_B:2 C47_B:2 C48_B:2 126(2) . . ?
C46_B:2 C47_B:2 S2_B:2 115.0(17) . . ?
C48_B:2 C47_B:2 S2_B:2 118.9(19) . . ?
C31_B:2 C35_B:2 C36_B:2 109.7(15) . . ?
C3_B:2 C4_B:2 C5_B:2 117(3) . . ?
C26_B:2 C25_B:2 C24_B:2 118(2) . . ?
O23_B:2 S5_B:2 O24_B:2 111.8(10) . . ?
O23_B:2 S5_B:2 O25_B:2 115.2(11) . . ?
O24_B:2 S5_B:2 O25_B:2 111.4(13) . . ?
O23_B:2 S5_B:2 C17_B:2 106.6(10) . . ?
O24_B:2 S5_B:2 C17_B:2 102.1(10) . . ?
O25_B:2 S5_B:2 C17_B:2 108.7(10) . . ?
C27_B:2 C22_B:2 C23_B:2 119(2) . . ?
C27_B:2 C22_B:2 C21_B:2 121.8(19) . . ?
C23_B:2 C22_B:2 C21_B:2 118.8(18) . . ?
C20_B:2 C19_B:2 C18_B:2 120.9(19) . . ?
C20_B:2 C19_B:2 C21_B:2 120.8(18) . . ?
C18_B:2 C19_B:2 C21_B:2 117.5(18) . . ?
C31_B:2 C30_B:2 C29_B:2 122.3(19) . . ?
C31_B:2 C30_B:2 O19_B:2 116.3(17) . . ?
C29_B:2 C30_B:2 O19_B:2 121.2(16) . . ?
O30_B:2 S7_B:2 O29_B:2 132(2) . . ?
O30_B:2 S7_B:2 O31_B:2 106.5(18) . . ?
O29_B:2 S7_B:2 O31_B:2 101.5(19) . . ?
O30_B:2 S7_B:2 C3_B:2 108.9(13) . . ?
O29_B:2 S7_B:2 C3_B:2 99.6(15) . . ?
O31_B:2 S7_B:2 C3_B:2 105.8(14) . . ?
C3_B:2 C2_B:2 C1_B:2 131(3) . . ?
C23_B:2 C24_B:2 C25_B:2 119(2) . . ?
C23_B:2 C24_B:2 S4_B:2 117.7(17) . . ?
C25_B:2 C24_B:2 S4_B:2 122.7(19) . . ?
C29_B:2 C34_B:2 C33_B:2 124(2) . . ?
O16_B:2 C51_B:2 C52_B:2 122.7(17) . . ?
O16_B:2 C51_B:2 C50_B:2 118.1(16) . . ?
C52_B:2 C51_B:2 C50_B:2 119.1(19) . . ?
O1_B:2 C13_B:2 C12_B:2 116.6(19) . . ?
O1_B:2 C13_B:2 C8_B:2 121.1(19) . . ?
C12_B:2 C13_B:2 C8_B:2 122(2) . . ?
C39_B:2 C40_B:2 C41_B:2 120.0(18) . . ?
C39_B:2 C40_B:2 S1_B:2 122.8(16) . . ?
C41_B:2 C40_B:2 S1_B:2 117.1(15) . . ?
C6_B:2 C5_B:2 C4_B:2 123(2) . . ?
C6_B:2 C5_B:2 C7_B:2 120(2) . . ?
C4_B:2 C5_B:2 C7_B:2 116(2) . . ?
C5_B:2 C6_B:2 O_B:2 122(2) . . ?
C5_B:2 C6_B:2 C1_B:2 122(2) . . ?
O_B:2 C6_B:2 C1_B:2 115(2) . . ?
C1_B:2 C_B:2 C52_B:2 116.3(19) . . ?
C8_B:2 C7_B:2 C5_B:2 121.9(15) . . ?
C17_B:2 C16_B:2 C15_B:2 118.7(19) . . ?
C53_B:2 C54_B:2 C55_B:2 122.3(18) . . ?
C53_B:2 C54_B:2 S3_B:2 120.2(17) . . ?
C55_B:2 C54_B:2 S3_B:2 117.3(16) . . ?
C48_B:2 C43_B:2 C44_B:2 119.6(19) . . ?
C48_B:2 C43_B:2 C42_B:2 118(2) . . ?
C44_B:2 C43_B:2 C42_B:2 122.3(18) . . ?
O27_B:2 S6_B:2 O28_B:2 133.6(18) . . ?
O27_B:2 S6_B:2 O26_B:2 104(2) . . ?
O28_B:2 S6_B:2 O26_B:2 92.1(19) . . ?
O27_B:2 S6_B:2 C10_B:2 109.4(14) . . ?
O28_B:2 S6_B:2 C10_B:2 108.8(13) . . ?
O26_B:2 S6_B:2 C10_B:2 102.8(13) . . ?
C44_B:2 C45_B:2 C49_B:2 126.4(18) . . ?
C44_B:2 C45_B:2 C46_B:2 116.3(19) . . ?
C49_B:2 C45_B:2 C46_B:2 117.3(17) . . ?
C12_B:2 C14_B:2 C15_B:2 112.9(18) . . ?
C34_B:2 C29_B:2 C30_B:2 118.8(18) . . ?
C34_B:2 C29_B:2 C28_B:2 122.3(17) . . ?
C30_B:2 C29_B:2 C28_B:2 118.8(18) . . ?
C37_B:2 C36_B:2 C41_B:2 118.7(18) . . ?
C37_B:2 C36_B:2 C35_B:2 123.4(17) . . ?
C41_B:2 C36_B:2 C35_B:2 117.9(16) . . ?
C9_B:2 C10_B:2 C11_B:2 123(2) . . ?
C9_B:2 C10_B:2 S6_B:2 119(2) . . ?
C11_B:2 C10_B:2 S6_B:2 117.4(19) . . ?
C30_B:2 C31_B:2 C32_B:2 117.7(18) . . ?
C30_B:2 C31_B:2 C35_B:2 125.7(19) . . ?
C32_B:2 C31_B:2 C35_B:2 116.1(17) . . ?
C33_B:2 C32_B:2 C31_B:2 120(2) . . ?
C45_B:2 C49_B:2 C50_B:2 116.2(17) . . ?
C26_B:2 C28_B:2 C29_B:2 119.7(15) . . ?
C2_B:2 C3_B:2 C4_B:2 117(3) . . ?
C2_B:2 C3_B:2 S7_B:2 127(2) . . ?
C4_B:2 C3_B:2 S7_B:2 116(2) . . ?
O22_B:2 S4_B:2 O21_B:2 115.5(16) . . ?
O22_B:2 S4_B:2 O20_B:2 109.3(12) . . ?
O21_B:2 S4_B:2 O20_B:2 110.1(13) . . ?
O22_B:2 S4_B:2 C24_B:2 108.2(10) . . ?
O21_B:2 S4_B:2 C24_B:2 107.0(12) . . ?
O20_B:2 S4_B:2 C24_B:2 106.3(10) . . ?
C43_B:2 C42_B:2 C38_B:2 115.0(15) . . ?
C53_B:2 C52_B:2 C51_B:2 123.1(19) . . ?
C53_B:2 C52_B:2 C_B:2 121.2(17) . . ?
C51_B:2 C52_B:2 C_B:2 115.7(17) . . ?
C19_B:2 C18_B:2 C17_B:2 113(2) . . ?
C9_B:2 C8_B:2 C13_B:2 123(2) . . ?
C9_B:2 C8_B:2 C7_B:2 118(2) . . ?
C13_B:2 C8_B:2 C7_B:2 120(2) . . ?
O12_B:2 S2_B:2 O11_B:2 106.5(13) . . ?
O12_B:2 S2_B:2 O10_B:2 113.8(14) . . ?
O11_B:2 S2_B:2 O10_B:2 111.3(12) . . ?
O12_B:2 S2_B:2 C47_B:2 109.6(12) . . ?
O11_B:2 S2_B:2 C47_B:2 105.4(10) . . ?
O10_B:2 S2_B:2 C47_B:2 109.9(11) . . ?
O9_B:2 S1_B:2 O7_B:2 112.4(10) . . ?
O9_B:2 S1_B:2 O8_B:2 115.4(11) . . ?
O7_B:2 S1_B:2 O8_B:2 108.4(11) . . ?
O9_B:2 S1_B:2 C40_B:2 108.0(9) . . ?
O7_B:2 S1_B:2 C40_B:2 106.5(9) . . ?
O8_B:2 S1_B:2 C40_B:2 105.5(9) . . ?
C10_B:2 C11_B:2 C12_B:2 118(2) . . ?
C27_B:2 C26_B:2 C25_B:2 122.0(19) . . ?
C27_B:2 C26_B:2 C28_B:2 120.4(18) . . ?
C25_B:2 C26_B:2 C28_B:2 118(2) . . ?
C16_B:2 C17_B:2 C18_B:2 125.9(19) . . ?
C16_B:2 C17_B:2 S5_B:2 118.8(16) . . ?
C18_B:2 C17_B:2 S5_B:2 114.8(17) . . ?
C8_B:2 C9_B:2 C10_B:2 118(2) . . ?
C47_B:2 C46_B:2 C45_B:2 115.6(19) . . ?
C45_B:2 C44_B:2 C43_B:2 123.2(19) . . ?
C45_B:2 C44_B:2 O17_B:2 118.3(19) . . ?
C43_B:2 C44_B:2 O17_B:2 118.4(18) . . ?
C36_B:2 C41_B:2 C40_B:2 119.6(18) . . ?
C36_B:2 C37_B:2 C38_B:2 122.6(18) . . ?
C36_B:2 C37_B:2 O18_B:2 117.7(17) . . ?
C38_B:2 C37_B:2 O18_B:2 119.7(17) . . ?
C32_B:2 C33_B:2 C34_B:2 117(2) . . ?
C32_B:2 C33_B:2 S_B:2 121.9(18) . . ?
C34_B:2 C33_B:2 S_B:2 120.9(17) . . ?
C43_B:2 C48_B:2 C47_B:2 119(2) . . ?
C19_B:2 C21_B:2 C22_B:2 114.8(14) . . ?
C24_B:2 C23_B:2 C22_B:2 121(2) . . ?
C51_B:2 C50_B:2 C55_B:2 120.2(19) . . ?
C51_B:2 C50_B:2 C49_B:2 122.6(18) . . ?
C55_B:2 C50_B:2 C49_B:2 117.2(17) . . ?
C13_B:2 C12_B:2 C14_B:2 129.0(19) . . ?
C13_B:2 C12_B:2 C11_B:2 116(2) . . ?
C14_B:2 C12_B:2 C11_B:2 114.8(18) . . ?
C50_B:2 C55_B:2 C54_B:2 115.9(18) . . ?
O3_B:2 C27_B:2 C22_B:2 123(2) . . ?
O3_B:2 C27_B:2 C26_B:2 116.9(18) . . ?
C22_B:2 C27_B:2 C26_B:2 120(2) . . ?
O15_B:2 S3_B:2 O14_B:2 111.8(13) . . ?
O15_B:2 S3_B:2 O13_B:2 115.7(12) . . ?
O14_B:2 S3_B:2 O13_B:2 108.6(12) . . ?
O15_B:2 S3_B:2 C54_B:2 104.3(10) . . ?
O14_B:2 S3_B:2 C54_B:2 107.2(11) . . ?
O13_B:2 S3_B:2 C54_B:2 108.8(10) . . ?
C37_B:2 C38_B:2 C39_B:2 119.1(17) . . ?
C37_B:2 C38_B:2 C42_B:2 125.5(18) . . ?
C39_B:2 C38_B:2 C42_B:2 115.1(17) . . ?
O2_B:2 C20_B:2 C19_B:2 119.2(17) . . ?
O2_B:2 C20_B:2 C15_B:2 118.8(19) . . ?
C19_B:2 C20_B:2 C15_B:2 122(2) . . ?
C16_B:2 C15_B:2 C20_B:2 119.5(19) . . ?
C16_B:2 C15_B:2 C14_B:2 118.8(17) . . ?
C20_B:2 C15_B:2 C14_B:2 121.7(18) . . ?
C54_B:2 C53_B:2 C52_B:2 119.0(19) . . ?
C9_B:3 C10_B:3 C11_B:3 117(2) . . ?
C9_B:3 C10_B:3 S6_B:3 124(2) . . ?
C11_B:3 C10_B:3 S6_B:3 118(2) . . ?
O28_B:3 S6_B:3 O26_B:3 107(2) . . ?
O28_B:3 S6_B:3 O27_B:3 107(2) . . ?
O26_B:3 S6_B:3 O27_B:3 113.2(19) . . ?
O28_B:3 S6_B:3 C10_B:3 109.8(14) . . ?
O26_B:3 S6_B:3 C10_B:3 112.3(15) . . ?
O27_B:3 S6_B:3 C10_B:3 107.6(14) . . ?
C55_B:3 C54_B:3 C53_B:3 114.8(18) . . ?
C55_B:3 C54_B:3 S3_B:3 125.0(15) . . ?
C53_B:3 C54_B:3 S3_B:3 120.2(15) . . ?
C54_B:3 C53_B:3 C52_B:3 124.5(18) . . ?
C36_B:3 C41_B:3 C40_B:3 122.0(19) . . ?
C22_B:3 C23_B:3 C24_B:3 126(2) . . ?
C44_B:3 C43_B:3 C48_B:3 115.9(19) . . ?
C44_B:3 C43_B:3 C42_B:3 122.8(18) . . ?
C48_B:3 C43_B:3 C42_B:3 121(2) . . ?
C43_B:3 C42_B:3 C38_B:3 110.8(16) . . ?
O6_B:3 S_B:3 O5_B:3 111.1(12) . . ?
O6_B:3 S_B:3 O4_B:3 109.9(10) . . ?
O5_B:3 S_B:3 O4_B:3 117.2(11) . . ?
O6_B:3 S_B:3 C33_B:3 105.2(9) . . ?
O5_B:3 S_B:3 C33_B:3 106.6(9) . . ?
O4_B:3 S_B:3 C33_B:3 105.9(9) . . ?
C55_B:3 C50_B:3 C51_B:3 119.8(16) . . ?
C55_B:3 C50_B:3 C49_B:3 122.7(15) . . ?
C51_B:3 C50_B:3 C49_B:3 117.4(15) . . ?
C29_B:3 C34_B:3 C33_B:3 123.0(17) . . ?
C39_B:3 C38_B:3 C37_B:3 116.7(17) . . ?
C39_B:3 C38_B:3 C42_B:3 121.4(18) . . ?
C37_B:3 C38_B:3 C42_B:3 121.7(18) . . ?
C23_B:3 C22_B:3 C27_B:3 118(2) . . ?
C23_B:3 C22_B:3 C21_B:3 123.7(18) . . ?
C27_B:3 C22_B:3 C21_B:3 118.4(17) . . ?
C16_B:3 C15_B:3 C20_B:3 116.9(19) . . ?
C16_B:3 C15_B:3 C14_B:3 121.2(18) . . ?
C20_B:3 C15_B:3 C14_B:3 121.8(19) . . ?
O_B:3 C6_B:3 C5_B:3 116.8(18) . . ?
O_B:3 C6_B:3 C1_B:3 120.4(17) . . ?
C5_B:3 C6_B:3 C1_B:3 122.4(19) . . ?
O11_B:3 S2_B:3 O12_B:3 108.8(13) . . ?
O11_B:3 S2_B:3 O10_B:3 110.0(15) . . ?
O12_B:3 S2_B:3 O10_B:3 116.2(17) . . ?
O11_B:3 S2_B:3 C47_B:3 111.5(9) . . ?
O12_B:3 S2_B:3 C47_B:3 104.6(9) . . ?
O10_B:3 S2_B:3 C47_B:3 105.4(10) . . ?
C19_B:3 C18_B:3 C17_B:3 124(2) . . ?
C45_B:3 C46_B:3 C47_B:3 121.2(18) . . ?
C53_B:3 C52_B:3 C51_B:3 116.2(17) . . ?
C53_B:3 C52_B:3 C_B:3 123.8(17) . . ?
C51_B:3 C52_B:3 C_B:3 120.0(17) . . ?
O23_B:3 S5_B:3 O24_B:3 113.7(13) . . ?
O23_B:3 S5_B:3 O25_B:3 109.8(12) . . ?
O24_B:3 S5_B:3 O25_B:3 111.8(11) . . ?
O23_B:3 S5_B:3 C17_B:3 105.1(11) . . ?
O24_B:3 S5_B:3 C17_B:3 107.1(10) . . ?
O25_B:3 S5_B:3 C17_B:3 109.0(11) . . ?
C9_B:3 C8_B:3 C13_B:3 117(2) . . ?
C9_B:3 C8_B:3 C7_B:3 121(2) . . ?
C13_B:3 C8_B:3 C7_B:3 119.7(19) . . ?
C47_B:3 C48_B:3 C43_B:3 124(2) . . ?
C43_B:3 C44_B:3 O17_B:3 118.1(17) . . ?
C43_B:3 C44_B:3 C45_B:3 123.6(19) . . ?
O17_B:3 C44_B:3 C45_B:3 118.4(19) . . ?
C6_B:3 C5_B:3 C4_B:3 116(2) . . ?
C6_B:3 C5_B:3 C7_B:3 120.4(19) . . ?
C4_B:3 C5_B:3 C7_B:3 122(2) . . ?
C16_B:3 C17_B:3 C18_B:3 116(2) . . ?
C16_B:3 C17_B:3 S5_B:3 123.4(17) . . ?
C18_B:3 C17_B:3 S5_B:3 120.4(17) . . ?
C39_B:3 C40_B:3 C41_B:3 122(2) . . ?
C39_B:3 C40_B:3 S1_B:3 119.3(18) . . ?
C41_B:3 C40_B:3 S1_B:3 118.9(18) . . ?
C52_B:3 C_B:3 C1_B:3 116.0(15) . . ?
C36_B:3 C35_B:3 C31_B:3 113.6(16) . . ?
C48_B:3 C47_B:3 C46_B:3 118.6(18) . . ?
C48_B:3 C47_B:3 S2_B:3 121.8(17) . . ?
C46_B:3 C47_B:3 S2_B:3 119.6(14) . . ?
C32_B:3 C33_B:3 C34_B:3 118.9(17) . . ?
C32_B:3 C33_B:3 S_B:3 121.0(15) . . ?
C34_B:3 C33_B:3 S_B:3 120.1(14) . . ?
C34_B:3 C29_B:3 C30_B:3 116.8(16) . . ?
C34_B:3 C29_B:3 C28_B:3 124.4(17) . . ?
C30_B:3 C29_B:3 C28_B:3 118.8(16) . . ?
C15_B:3 C14_B:3 C12_B:3 113.6(16) . . ?
C5_B:3 C4_B:3 C3_B:3 122(2) . . ?
C13_B:3 C12_B:3 C11_B:3 124(2) . . ?
C13_B:3 C12_B:3 C14_B:3 121.2(19) . . ?
C11_B:3 C12_B:3 C14_B:3 114.4(19) . . ?
C19_B:3 C21_B:3 C22_B:3 112.8(15) . . ?
O2_B:3 C20_B:3 C15_B:3 118.7(18) . . ?
O2_B:3 C20_B:3 C19_B:3 122.3(17) . . ?
C15_B:3 C20_B:3 C19_B:3 118.8(19) . . ?
C5_B:3 C7_B:3 C8_B:3 106.2(16) . . ?
C2_B:3 C3_B:3 C4_B:3 118(2) . . ?
C2_B:3 C3_B:3 S7_B:3 122.2(18) . . ?
C4_B:3 C3_B:3 S7_B:3 119.3(19) . . ?
O3_B:3 C27_B:3 C22_B:3 121.5(18) . . ?
O3_B:3 C27_B:3 C26_B:3 117.8(18) . . ?
C22_B:3 C27_B:3 C26_B:3 120.7(18) . . ?
C33_B:3 C32_B:3 C31_B:3 120.4(16) . . ?
O16_B:3 C51_B:3 C50_B:3 121.1(16) . . ?
O16_B:3 C51_B:3 C52_B:3 118.9(16) . . ?
C50_B:3 C51_B:3 C52_B:3 119.9(17) . . ?
C18_B:3 C19_B:3 C20_B:3 118.7(17) . . ?
C18_B:3 C19_B:3 C21_B:3 123.3(17) . . ?
C20_B:3 C19_B:3 C21_B:3 117.8(17) . . ?
C8_B:3 C9_B:3 C10_B:3 125(2) . . ?
C25_B:3 C26_B:3 C27_B:3 115.3(18) . . ?
C25_B:3 C26_B:3 C28_B:3 125.3(18) . . ?
C27_B:3 C26_B:3 C28_B:3 118.8(17) . . ?
C45_B:3 C49_B:3 C50_B:3 118.4(15) . . ?
C40_B:3 C39_B:3 C38_B:3 121.4(19) . . ?
C25_B:3 C24_B:3 C23_B:3 114.0(19) . . ?
C25_B:3 C24_B:3 S4_B:3 122.1(18) . . ?
C23_B:3 C24_B:3 S4_B:3 123.6(16) . . ?
C17_B:3 C16_B:3 C15_B:3 126(2) . . ?
C41_B:3 C36_B:3 C35_B:3 125.3(15) . . ?
C41_B:3 C36_B:3 C37_B:3 118.1(17) . . ?
C35_B:3 C36_B:3 C37_B:3 116.1(15) . . ?
O18_B:3 C37_B:3 C38_B:3 119.9(15) . . ?
O18_B:3 C37_B:3 C36_B:3 120.0(15) . . ?
C38_B:3 C37_B:3 C36_B:3 120.1(17) . . ?
O22_B:3 S4_B:3 O20_B:3 111.2(11) . . ?
O22_B:3 S4_B:3 O21_B:3 112.4(15) . . ?
O20_B:3 S4_B:3 O21_B:3 115.8(14) . . ?
O22_B:3 S4_B:3 C24_B:3 106.2(11) . . ?
O20_B:3 S4_B:3 C24_B:3 106.1(9) . . ?
O21_B:3 S4_B:3 C24_B:3 104.3(10) . . ?
C1_B:3 C2_B:3 C3_B:3 125(2) . . ?
C2_B:3 C1_B:3 C6_B:3 115.8(19) . . ?
C2_B:3 C1_B:3 C_B:3 127.9(18) . . ?
C6_B:3 C1_B:3 C_B:3 116.0(17) . . ?
C12_B:3 C13_B:3 O1_B:3 125(2) . . ?
C12_B:3 C13_B:3 C8_B:3 119(2) . . ?
O1_B:3 C13_B:3 C8_B:3 116.0(19) . . ?
C32_B:3 C31_B:3 C30_B:3 120.8(17) . . ?
C32_B:3 C31_B:3 C35_B:3 118.4(15) . . ?
C30_B:3 C31_B:3 C35_B:3 120.6(16) . . ?
C50_B:3 C55_B:3 C54_B:3 124.7(16) . . ?
C24_B:3 C25_B:3 C26_B:3 126(2) . . ?
C12_B:3 C11_B:3 C10_B:3 116(2) . . ?
O13_B:3 S3_B:3 O14_B:3 112.2(12) . . ?
O13_B:3 S3_B:3 O15_B:3 110.4(13) . . ?
O14_B:3 S3_B:3 O15_B:3 108.9(12) . . ?
O13_B:3 S3_B:3 C54_B:3 112.9(12) . . ?
O14_B:3 S3_B:3 C54_B:3 108.1(9) . . ?
O15_B:3 S3_B:3 C54_B:3 104.0(10) . . ?
C46_B:3 C45_B:3 C44_B:3 117(2) . . ?
C46_B:3 C45_B:3 C49_B:3 119.6(17) . . ?
C44_B:3 C45_B:3 C49_B:3 123.4(17) . . ?
C29_B:3 C28_B:3 C26_B:3 110.2(13) . . ?
O29_B:3 S7_B:3 O31_B:3 108(3) . . ?
O29_B:3 S7_B:3 O30_B:3 98(2) . . ?
O31_B:3 S7_B:3 O30_B:3 122(3) . . ?
O29_B:3 S7_B:3 C3_B:3 112.8(15) . . ?
O31_B:3 S7_B:3 C3_B:3 110(2) . . ?
O30_B:3 S7_B:3 C3_B:3 104.8(15) . . ?
O19_B:3 C30_B:3 C31_B:3 118.8(16) . . ?
O19_B:3 C30_B:3 C29_B:3 121.3(15) . . ?
C31_B:3 C30_B:3 C29_B:3 119.6(17) . . ?
O7_B:3 S1_B:3 O8_B:3 128(2) . . ?
O7_B:3 S1_B:3 O9_B:3 96.0(17) . . ?
O8_B:3 S1_B:3 O9_B:3 112.9(19) . . ?
O7_B:3 S1_B:3 C40_B:3 105.1(13) . . ?
O8_B:3 S1_B:3 C40_B:3 107.4(12) . . ?
O9_B:3 S1_B:3 C40_B:3 105.6(14) . . ?
C53_B:4 C52_B:4 C_B:4 126.0(19) . . ?
C53_B:4 C52_B:4 C51_B:4 117(2) . . ?
C_B:4 C52_B:4 C51_B:4 117.0(19) . . ?
C26_B:4 C28_B:4 C29_B:4 115.1(15) . . ?
C11_B:4 C12_B:4 C14_B:4 124(3) . . ?
C11_B:4 C12_B:4 C13_B:4 114(3) . . ?
C14_B:4 C12_B:4 C13_B:4 121(2) . . ?
C26_B:4 C25_B:4 C24_B:4 124(3) . . ?
C22_B:4 C23_B:4 C24_B:4 123(2) . . ?
C39_B:4 C38_B:4 C37_B:4 118(2) . . ?
C39_B:4 C38_B:4 C42_B:4 123.2(19) . . ?
C37_B:4 C38_B:4 C42_B:4 118.4(18) . . ?
O24_B:4 S5_B:4 O23_B:4 110.0(15) . . ?
O24_B:4 S5_B:4 O25_B:4 118.4(16) . . ?
O23_B:4 S5_B:4 O25_B:4 109.5(15) . . ?
O24_B:4 S5_B:4 C17_B:4 104.6(14) . . ?
O23_B:4 S5_B:4 C17_B:4 107.7(14) . . ?
O25_B:4 S5_B:4 C17_B:4 106.0(11) . . ?
C2_B:4 C3_B:4 C4_B:4 120(2) . . ?
C2_B:4 C3_B:4 S7_B:4 121(2) . . ?
C4_B:4 C3_B:4 S7_B:4 119.1(17) . . ?
O3_B:4 C27_B:4 C26_B:4 122.4(19) . . ?
O3_B:4 C27_B:4 C22_B:4 115.7(17) . . ?
C26_B:4 C27_B:4 C22_B:4 122(2) . . ?
C53_B:4 C54_B:4 C55_B:4 119(2) . . ?
C53_B:4 C54_B:4 S3_B:4 120.6(19) . . ?
C55_B:4 C54_B:4 S3_B:4 118.7(19) . . ?
C12_B:4 C14_B:4 C15_B:4 112(2) . . ?
C47_B:4 C46_B:4 C45_B:4 124(3) . . ?
C31_B:4 C35_B:4 C36_B:4 118.9(18) . . ?
C5_B:4 C4_B:4 C3_B:4 122(2) . . ?
C55_B:4 C50_B:4 C51_B:4 123(2) . . ?
C55_B:4 C50_B:4 C49_B:4 126(2) . . ?
C51_B:4 C50_B:4 C49_B:4 110(2) . . ?
C6_B:4 C5_B:4 C4_B:4 119(2) . . ?
C6_B:4 C5_B:4 C7_B:4 120.6(19) . . ?
C4_B:4 C5_B:4 C7_B:4 120.2(18) . . ?
C30_B:4 C29_B:4 C34_B:4 122(2) . . ?
C30_B:4 C29_B:4 C28_B:4 119(2) . . ?
C34_B:4 C29_B:4 C28_B:4 119(2) . . ?
C45_B:4 C49_B:4 C50_B:4 108.5(15) . . ?
C23_B:4 C22_B:4 C27_B:4 116(2) . . ?
C23_B:4 C22_B:4 C21_B:4 121(2) . . ?
C27_B:4 C22_B:4 C21_B:4 123.5(19) . . ?
C44_B:4 C45_B:4 C46_B:4 116(2) . . ?
C44_B:4 C45_B:4 C49_B:4 119(2) . . ?
C46_B:4 C45_B:4 C49_B:4 124(2) . . ?
C52_B:4 C_B:4 C1_B:4 116.0(17) . . ?
C17_B:4 C16_B:4 C15_B:4 119(2) . . ?
O16_B:4 C51_B:4 C50_B:4 124(2) . . ?
O16_B:4 C51_B:4 C52_B:4 121(2) . . ?
C50_B:4 C51_B:4 C52_B:4 115(2) . . ?
C9_B:4 C10_B:4 C11_B:4 115(2) . . ?
C9_B:4 C10_B:4 S6_B:4 120(2) . . ?
C11_B:4 C10_B:4 S6_B:4 125(3) . . ?
C37_B:4 C36_B:4 C41_B:4 119.1(19) . . ?
C37_B:4 C36_B:4 C35_B:4 120.1(19) . . ?
C41_B:4 C36_B:4 C35_B:4 120.8(18) . . ?
C50_B:4 C55_B:4 C54_B:4 120(2) . . ?
C54_B:4 C53_B:4 C52_B:4 125(2) . . ?
C3_B:4 C2_B:4 C1_B:4 122(2) . . ?
C5_B:4 C6_B:4 O_B:4 123.3(19) . . ?
C5_B:4 C6_B:4 C1_B:4 121.5(19) . . ?
O_B:4 C6_B:4 C1_B:4 115.2(17) . . ?
C29_B:4 C30_B:4 O19_B:4 119(2) . . ?
C29_B:4 C30_B:4 C31_B:4 120(2) . . ?
O19_B:4 C30_B:4 C31_B:4 120(2) . . ?
C32_B:4 C33_B:4 C34_B:4 123(2) . . ?
C32_B:4 C33_B:4 S_B:4 121.3(19) . . ?
C34_B:4 C33_B:4 S_B:4 114.3(19) . . ?
C30_B:4 C31_B:4 C32_B:4 118(2) . . ?
C30_B:4 C31_B:4 C35_B:4 120.8(19) . . ?
C32_B:4 C31_B:4 C35_B:4 121.2(19) . . ?
C19_B:4 C21_B:4 C22_B:4 112.7(17) . . ?
C25_B:4 C26_B:4 C27_B:4 119(2) . . ?
C25_B:4 C26_B:4 C28_B:4 120(2) . . ?
C27_B:4 C26_B:4 C28_B:4 121(2) . . ?
C47_B:4 C48_B:4 C43_B:4 117(3) . . ?
C12_B:4 C11_B:4 C10_B:4 128(3) . . ?
O31_B:4 S7_B:4 O29_B:4 104(3) . . ?
O31_B:4 S7_B:4 O30_B:4 124(2) . . ?
O29_B:4 S7_B:4 O30_B:4 97(2) . . ?
O31_B:4 S7_B:4 C3_B:4 112.5(16) . . ?
O29_B:4 S7_B:4 C3_B:4 111.9(15) . . ?
O30_B:4 S7_B:4 C3_B:4 106.5(12) . . ?
O2_B:4 C20_B:4 C19_B:4 120.4(19) . . ?
O2_B:4 C20_B:4 C15_B:4 120.0(19) . . ?
C19_B:4 C20_B:4 C15_B:4 120(2) . . ?
C44_B:4 C43_B:4 C48_B:4 123(3) . . ?
C44_B:4 C43_B:4 C42_B:4 122(2) . . ?
C48_B:4 C43_B:4 C42_B:4 115(2) . . ?
C40_B:4 C41_B:4 C36_B:4 121(2) . . ?
C8_B:4 C13_B:4 O1_B:4 122(2) . . ?
C8_B:4 C13_B:4 C12_B:4 122(2) . . ?
O1_B:4 C13_B:4 C12_B:4 116(2) . . ?
C33_B:4 C34_B:4 C29_B:4 114(2) . . ?
C16_B:4 C15_B:4 C20_B:4 118(2) . . ?
C16_B:4 C15_B:4 C14_B:4 123.4(19) . . ?
C20_B:4 C15_B:4 C14_B:4 119(2) . . ?
C40_B:4 C39_B:4 C38_B:4 126(2) . . ?
C43_B:4 C42_B:4 C38_B:4 113.1(18) . . ?
C48_B:4 C47_B:4 C46_B:4 119(3) . . ?
C48_B:4 C47_B:4 S2_B:4 119(2) . . ?
C46_B:4 C47_B:4 S2_B:4 121(2) . . ?
C13_B:4 C8_B:4 C9_B:4 120(3) . . ?
C13_B:4 C8_B:4 C7_B:4 121(2) . . ?
C9_B:4 C8_B:4 C7_B:4 119(2) . . ?
C8_B:4 C7_B:4 C5_B:4 117.7(16) . . ?
C17_B:4 C18_B:4 C19_B:4 117.4(19) . . ?
O14_B:4 S3_B:4 O15_B:4 134.5(18) . . ?
O14_B:4 S3_B:4 O13_B:4 91(3) . . ?
O15_B:4 S3_B:4 O13_B:4 91(2) . . ?
O14_B:4 S3_B:4 C54_B:4 111.5(14) . . ?
O15_B:4 S3_B:4 C54_B:4 109.9(13) . . ?
O13_B:4 S3_B:4 C54_B:4 111.0(16) . . ?
O4_B:4 S_B:4 O6_B:4 92(2) . . ?
O4_B:4 S_B:4 O5_B:4 133.9(18) . . ?
O6_B:4 S_B:4 O5_B:4 100.1(18) . . ?
O4_B:4 S_B:4 C33_B:4 114.7(12) . . ?
O6_B:4 S_B:4 C33_B:4 110.1(12) . . ?
O5_B:4 S_B:4 C33_B:4 102.7(11) . . ?
C2_B:4 C1_B:4 C6_B:4 115.4(17) . . ?
C2_B:4 C1_B:4 C_B:4 121.5(18) . . ?
C6_B:4 C1_B:4 C_B:4 123.0(17) . . ?
C20_B:4 C19_B:4 C18_B:4 120.9(19) . . ?
C20_B:4 C19_B:4 C21_B:4 123(2) . . ?
C18_B:4 C19_B:4 C21_B:4 114.7(18) . . ?
C36_B:4 C37_B:4 O18_B:4 122.6(18) . . ?
C36_B:4 C37_B:4 C38_B:4 119(2) . . ?
O18_B:4 C37_B:4 C38_B:4 118.2(17) . . ?
C39_B:4 C40_B:4 C41_B:4 116(2) . . ?
C39_B:4 C40_B:4 S1_B:4 124.0(19) . . ?
C41_B:4 C40_B:4 S1_B:4 120.3(18) . . ?
O7_B:4 S1_B:4 O8_B:4 109.2(13) . . ?
O7_B:4 S1_B:4 O9_B:4 124.2(16) . . ?
O8_B:4 S1_B:4 O9_B:4 104.8(16) . . ?
O7_B:4 S1_B:4 C40_B:4 107.4(12) . . ?
O8_B:4 S1_B:4 C40_B:4 104.0(12) . . ?
O9_B:4 S1_B:4 C40_B:4 105.5(13) . . ?
O20_B:4 S4_B:4 O22_B:4 117(2) . . ?
O20_B:4 S4_B:4 O21_B:4 104(3) . . ?
O22_B:4 S4_B:4 O21_B:4 111(2) . . ?
O20_B:4 S4_B:4 C24_B:4 107.1(17) . . ?
O22_B:4 S4_B:4 C24_B:4 108.1(14) . . ?
O21_B:4 S4_B:4 C24_B:4 110(2) . . ?
C8_B:4 C9_B:4 C10_B:4 121(3) . . ?
C33_B:4 C32_B:4 C31_B:4 121(2) . . ?
O11_B:4 S2_B:4 O12_B:4 105(3) . . ?
O11_B:4 S2_B:4 O10_B:4 123(3) . . ?
O12_B:4 S2_B:4 O10_B:4 100(3) . . ?
O11_B:4 S2_B:4 C47_B:4 103.6(16) . . ?
O12_B:4 S2_B:4 C47_B:4 115.2(17) . . ?
O10_B:4 S2_B:4 C47_B:4 109.7(19) . . ?
C16_B:4 C17_B:4 C18_B:4 122(2) . . ?
C16_B:4 C17_B:4 S5_B:4 116.7(17) . . ?
C18_B:4 C17_B:4 S5_B:4 120.8(19) . . ?
C23_B:4 C24_B:4 C25_B:4 116(2) . . ?
C23_B:4 C24_B:4 S4_B:4 121(2) . . ?
C25_B:4 C24_B:4 S4_B:4 122(2) . . ?
O26_B:4 S6_B:4 O27_B:4 126(2) . . ?
O26_B:4 S6_B:4 O28_B:4 113(2) . . ?
O27_B:4 S6_B:4 O28_B:4 93.9(16) . . ?
O26_B:4 S6_B:4 C10_B:4 111.1(12) . . ?
O27_B:4 S6_B:4 C10_B:4 107.9(13) . . ?
O28_B:4 S6_B:4 C10_B:4 101.8(15) . . ?
O17_B:4 C44_B:4 C43_B:4 122(2) . . ?
O17_B:4 C44_B:4 C45_B:4 118(2) . . ?
C43_B:4 C44_B:4 C45_B:4 119(2) . . ?
O4_C:1 C4_C:1 C5_C:1 107.0(13) . . ?
O4_C:1 C4_C:1 C3_C:1 108.9(15) . . ?
C5_C:1 C4_C:1 C3_C:1 110.9(15) . . ?
O2_C:1 C2_C:1 C3_C:1 121.9(17) . . ?
O2_C:1 C2_C:1 C1_C:1 102.6(16) . . ?
C3_C:1 C2_C:1 C1_C:1 109.9(16) . . ?
O2_C:1 C2_C:1 C1M_C:1 103.0(16) . . ?
C3_C:1 C2_C:1 C1M_C:1 107.9(17) . . ?
C1_C:1 C2_C:1 C1M_C:1 111.3(18) . . ?
C2_C:1 C3_C:1 C4_C:1 113.2(17) . . ?
O2_C:2 C2_C:2 C1_C:2 105.6(19) . . ?
O2_C:2 C2_C:2 C3_C:2 109.1(18) . . ?
C1_C:2 C2_C:2 C3_C:2 115.5(19) . . ?
O2_C:2 C2_C:2 C1M_C:2 110.2(17) . . ?
C1_C:2 C2_C:2 C1M_C:2 107.7(19) . . ?
C3_C:2 C2_C:2 C1M_C:2 108.7(19) . . ?
C4_C:2 C3_C:2 C2_C:2 121(2) . . ?
O4_C:2 C4_C:2 C5_C:2 102.0(17) . . ?
O4_C:2 C4_C:2 C3_C:2 121(2) . . ?
C5_C:2 C4_C:2 C3_C:2 110.1(18) . . ?
C4_C:3 C3_C:3 C2_C:3 121(2) . . ?
C3_C:3 C2_C:3 O2_C:3 110(2) . . ?
C3_C:3 C2_C:3 C1_C:3 116(2) . . ?
O2_C:3 C2_C:3 C1_C:3 105.8(18) . . ?
C3_C:3 C2_C:3 C1M_C:3 110(2) . . ?
O2_C:3 C2_C:3 C1M_C:3 94(2) . . ?
C1_C:3 C2_C:3 C1M_C:3 119(2) . . ?
C3_C:3 C4_C:3 O4_C:3 107(3) . . ?
C3_C:3 C4_C:3 C5_C:3 112(2) . . ?
O4_C:3 C4_C:3 C5_C:3 104(2) . . ?
O2_C:4 C2_C:4 C1_C:4 99(2) . . ?
O2_C:4 C2_C:4 C1M_C:4 112(2) . . ?
C1_C:4 C2_C:4 C1M_C:4 116.4(19) . . ?
O2_C:4 C2_C:4 C3_C:4 105.1(19) . . ?
C1_C:4 C2_C:4 C3_C:4 112(2) . . ?
C1M_C:4 C2_C:4 C3_C:4 111(2) . . ?
O4_C:4 C4_C:4 C5_C:4 113.4(19) . . ?
O4_C:4 C4_C:4 C3_C:4 114(2) . . ?
C5_C:4 C4_C:4 C3_C:4 97.9(17) . . ?
C2_C:4 C3_C:4 C4_C:4 121(2) . . ?
O4_C:5 C4_C:5 C3_C:5 104.1(18) . . ?
O4_C:5 C4_C:5 C5_C:5 108.1(18) . . ?
C3_C:5 C4_C:5 C5_C:5 107(2) . . ?
C2_C:5 C3_C:5 C4_C:5 115.0(18) . . ?
O2_C:5 C2_C:5 C3_C:5 109.1(16) . . ?
O2_C:5 C2_C:5 C1M_C:5 106.4(18) . . ?
C3_C:5 C2_C:5 C1M_C:5 109.8(18) . . ?
O2_C:5 C2_C:5 C1_C:5 108.6(19) . . ?
C3_C:5 C2_C:5 C1_C:5 113.0(18) . . ?
C1M_C:5 C2_C:5 C1_C:5 109.7(18) . . ?
C5_C:6 C4_C:6 O4_C:6 107.5(13) . . ?
C5_C:6 C4_C:6 C3_C:6 113.8(15) . . ?
O4_C:6 C4_C:6 C3_C:6 117.6(17) . . ?
C4_C:6 C3_C:6 C2_C:6 123.0(16) . . ?
O2_C:6 C2_C:6 C1_C:6 111.8(16) . . ?
O2_C:6 C2_C:6 C1M_C:6 107.3(17) . . ?
C1_C:6 C2_C:6 C1M_C:6 105.6(15) . . ?
O2_C:6 C2_C:6 C3_C:6 112.1(17) . . ?
C1_C:6 C2_C:6 C3_C:6 102.0(13) . . ?
C1M_C:6 C2_C:6 C3_C:6 117.8(19) . . ?
O4_C:7 C4_C:7 C3_C:7 129(2) . . ?
O4_C:7 C4_C:7 C5_C:7 109.1(19) . . ?
C3_C:7 C4_C:7 C5_C:7 118(2) . . ?
O2_C:7 C2_C:7 C1M_C:7 106(3) . . ?
O2_C:7 C2_C:7 C1_C:7 100(2) . . ?
C1M_C:7 C2_C:7 C1_C:7 112(2) . . ?
O2_C:7 C2_C:7 C3_C:7 119(2) . . ?
C1M_C:7 C2_C:7 C3_C:7 113(2) . . ?
C1_C:7 C2_C:7 C3_C:7 106(2) . . ?
C4_C:7 C3_C:7 C2_C:7 130(2) . . ?
O4_C:8 C4_C:8 C3_C:8 116(2) . . ?
O4_C:8 C4_C:8 C5_C:8 115(2) . . ?
C3_C:8 C4_C:8 C5_C:8 114(2) . . ?
C4_C:8 C3_C:8 C2_C:8 114(2) . . ?
O2_C:8 C2_C:8 C1_C:8 113(2) . . ?
O2_C:8 C2_C:8 C3_C:8 110(2) . . ?
C1_C:8 C2_C:8 C3_C:8 107(2) . . ?
O2_C:8 C2_C:8 C1M_C:8 110(2) . . ?
C1_C:8 C2_C:8 C1M_C:8 109(2) . . ?
C3_C:8 C2_C:8 C1M_C:8 107(3) . . ?
O4_C:9 C4_C:9 C3_C:9 104(3) . . ?
O4_C:9 C4_C:9 C5_C:9 117(3) . . ?
C3_C:9 C4_C:9 C5_C:9 132(5) . . ?
C4_C:9 C3_C:9 C2_C:9 111(4) . . ?
O2_C:9 C2_C:9 C1_C:9 100(3) . . ?
O2_C:9 C2_C:9 C1M_C:9 106(3) . . ?
C1_C:9 C2_C:9 C1M_C:9 111(3) . . ?
O2_C:9 C2_C:9 C3_C:9 112(4) . . ?
C1_C:9 C2_C:9 C3_C:9 114(3) . . ?
C1M_C:9 C2_C:9 C3_C:9 112(4) . . ?
C4_C:10 C3_C:10 C2_C:10 132(3) . . ?
O2_C:10 C2_C:10 C1M_C:10 116(3) . . ?
O2_C:10 C2_C:10 C3_C:10 111(3) . . ?
C1M_C:10 C2_C:10 C3_C:10 105(2) . . ?
O2_C:10 C2_C:10 C1_C:10 111(3) . . ?
C1M_C:10 C2_C:10 C1_C:10 103(2) . . ?
C3_C:10 C2_C:10 C1_C:10 111(3) . . ?
O4_C:10 C4_C:10 C3_C:10 112(4) . . ?
O4_C:10 C4_C:10 C5_C:10 103(3) . . ?
C3_C:10 C4_C:10 C5_C:10 116(4) . . ?
O3_D:101 C3_D:101 C2_D:101 114(3) . . ?
O2_D:101 C2_D:101 C3_D:101 114(2) . . ?
O2_D:101 C2_D:101 C1_D:101 116(3) . . ?
C3_D:101 C2_D:101 C1_D:101 114(2) . . ?
O1_D:101 C1_D:101 C2_D:101 120(2) . . ?
O3_D:102 C3_D:102 C2_D:102 108(3) . . ?
O2_D:102 C2_D:102 C1_D:102 107(2) . . ?
O2_D:102 C2_D:102 C3_D:102 105.9(19) . . ?
C1_D:102 C2_D:102 C3_D:102 113.4(19) . . ?
O1_D:102 C1_D:102 C2_D:102 115(2) . . ?

_refine_diff_density_max         1.375
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.143


####################################################################### 
# 
# 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_tmap_3ao_nw_sq
_database_code_depnum_ccdc_archive 'CCDC 1956128'
loop_
_audit_author_name
_audit_author_address
'Patrick McArdle'
;NUI, Galway
Republic of Ireland
;
_audit_update_record             
;
2019-09-26 deposited with the CCDC.	2019-11-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_tmap_3ao_nw_sq      
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: This is a large structure and some of the parameters continued to oscillate
;
_vrf_PLAT029_tmap_3ao_nw_sq      
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.788 Why?
RESPONSE: This was the diffraction limit of the ecperimental setup used 
;
_vrf_PLAT080_tmap_3ao_nw_sq      
;
PROBLEM: Maximum Shift/Error ............................       1.26 Why ?
RESPONSE: This is a large structure and some of the parameters continued to oscillate
;
_vrf_PLAT224_tmap_3ao_nw_sq      
;
PROBLEM: Ueq(Rep) and Ueq(Calc) Differ by -0.093   Ang**2    C1M_C:1 Check
RESPONSE: The Uijs for this atom are large
;
_vrf_PLAT602_tmap_3ao_nw_sq      
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: The solvent and void have been treated with the Platon-squeeze program
;
_vrf_THETM01_tmap_3ao_nw_sq      
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This is the resolution limit of the experimental setup used
;
_vrf_PLAT049_tmap_3ao_nw_sq      
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.8068 Check
RESPONSE: This is due to the large void in the structure
;
_vrf_PLAT242_tmap_3ao_nw_sq      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of     S6_B:1 Check
RESPONSE: There may be some disorder in the structure
;
_vrf_PLAT260_tmap_3ao_nw_sq      
;
PROBLEM: Large Average Ueq of Residue Including    O2_C:9      0.558 Check
RESPONSE: There may be some disorder in this atom
;
_vrf_PLAT340_tmap_3ao_nw_sq      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0154 Ang.
RESPONSE: This is due to the large number of weak reflections
;
_vrf_PLAT369_tmap_3ao_nw_sq      
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C6_A:4   - C9_A:4   .       1.59 Ang.
RESPONSE: There may be some disorder in the structure
;
_vrf_PLAT416_tmap_3ao_nw_sq      
;
PROBLEM: Short Intra D-H..H-D       H2_C:1   ..H4_C:1   .       1.63 Ang.
RESPONSE: There may be some disorder in the structure
;
_vrf_PLAT417_tmap_3ao_nw_sq      
;
PROBLEM: Short Inter D-H..H-D       H4_C:5   ..H1_D:102 .       2.08 Ang.
RESPONSE: There may be some disorder in the structure
;
_vrf_PLAT420_tmap_3ao_nw_sq      
;
PROBLEM: D-H Without Acceptor       O4_C:2   --H4_C:2   .     Please Check
RESPONSE: The water molecules have been removed prior to Platon Squeeze
;
# Added during the CSD deposition process: Thursday 26 September 2019 11:42 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C313 H317 N24 O77 S16'
_chemical_formula_weight         6159.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0051 0.0024 '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 0.0095 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0161 0.0088 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1600 0.1700 '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                   33.621(17)
_cell_length_b                   38.411(13)
_cell_length_c                   40.234(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.56(4)
_cell_angle_gamma                90
_cell_volume                     50715(37)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    70073
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      22.5

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.807
_exptl_crystal_F_000             12940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.177
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.82656
_diffrn_radiation_type           Synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'SOLEIL synchrotron'
_diffrn_measurement_method       'Phi Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            367899
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         0.603
_diffrn_reflns_theta_max         28.132
_diffrn_reflns_theta_full        28.132
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measured_fraction_theta_full 0.788
_diffrn_reflns_Laue_measured_fraction_max 0.788
_diffrn_reflns_Laue_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_point_group_measured_fraction_full 0.760
_reflns_number_total             119907
_reflns_number_gt                65813
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_max     0.731
_reflns_Friedel_fraction_full    0.731

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'MXCuBE(Gabadinho et al., 2010)'
_computing_cell_refinement       'XDS (Kabsch, 2017)'
_computing_data_reduction        'XDS (Kabsch, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 24613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.495(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         119907
_refine_ls_number_parameters     7557
_refine_ls_number_restraints     15381
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2815
_refine_ls_wR_factor_gt          0.2284
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      6.866
_refine_ls_shift/su_max          1.258
_refine_ls_shift/su_mean         0.018

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
C_A:1 C 0.3041(3) 0.5884(2) 0.1328(3) 0.121(3) Uani 1 1 d D U . . .
H0A_A:1 H 0.283050 0.579200 0.114951 0.170 Uiso 1 1 calc R U . . .
H0B_A:1 H 0.316020 0.608489 0.124569 0.170 Uiso 1 1 calc R U . . .
H0C_A:1 H 0.292581 0.595042 0.151740 0.170 Uiso 1 1 calc R U . . .
C1_A:1 C 0.3711(3) 0.5779(3) 0.1692(2) 0.109(3) Uani 1 1 d D U . . .
H1A_A:1 H 0.360506 0.589944 0.186310 0.152 Uiso 1 1 calc R U . . .
H1B_A:1 H 0.384824 0.594181 0.157435 0.152 Uiso 1 1 calc R U . . .
H1C_A:1 H 0.389901 0.560309 0.179697 0.152 Uiso 1 1 calc R U . . .
C2_A:1 C 0.3530(3) 0.5476(3) 0.1151(2) 0.119(3) Uani 1 1 d D U . . .
H2A_A:1 H 0.374590 0.531341 0.123492 0.166 Uiso 1 1 calc R U . . .
H2B_A:1 H 0.363428 0.566553 0.103992 0.166 Uiso 1 1 calc R U . . .
H2C_A:1 H 0.331724 0.536036 0.099098 0.166 Uiso 1 1 calc R U . . .
C3_A:1 C 0.32018(16) 0.53087(13) 0.16051(14) 0.107(3) Uani 1 1 d DG U . . .
C4_A:1 C 0.34649(13) 0.50375(15) 0.17322(15) 0.103(2) Uani 1 1 d DG U . . .
H4_A:1 H 0.373521 0.504522 0.171235 0.133 Uiso 1 1 calc R U . . .
C5_A:1 C 0.33238(16) 0.47547(12) 0.18888(14) 0.110(3) Uani 1 1 d DG U . . .
H5_A:1 H 0.349984 0.457321 0.197385 0.143 Uiso 1 1 calc R U . . .
C6_A:1 C 0.29198(18) 0.47431(13) 0.19185(14) 0.109(3) Uani 1 1 d G U . . .
C7_A:1 C 0.26567(14) 0.50143(15) 0.17914(15) 0.105(3) Uani 1 1 d DG U . . .
H7_A:1 H 0.238640 0.500656 0.181124 0.136 Uiso 1 1 calc R U . . .
C8_A:1 C 0.27978(15) 0.52971(12) 0.16347(15) 0.105(3) Uani 1 1 d DG U . . .
H8_A:1 H 0.262176 0.547857 0.154974 0.137 Uiso 1 1 calc R U . . .
C9_A:1 C 0.2775(3) 0.4424(3) 0.2095(2) 0.113(3) Uani 1 1 d . U . . .
C10_A:1 C 0.2539(3) 0.4198(3) 0.1900(2) 0.105(3) Uani 1 1 d . U . . .
C11_A:1 C 0.2391(3) 0.4202(3) 0.1530(2) 0.123(3) Uani 1 1 d . U . . .
H11_A:1 H 0.243291 0.438125 0.138601 0.160 Uiso 1 1 calc R U . . .
C12_A:1 C 0.2187(3) 0.3907(2) 0.1431(2) 0.113(3) Uani 1 1 d . U . . .
H12_A:1 H 0.207781 0.384294 0.120711 0.147 Uiso 1 1 calc R U . . .
C13_A:1 C 0.2165(3) 0.3710(2) 0.1721(2) 0.102(3) Uani 1 1 d . U . . .
C14_A:1 C 0.1983(4) 0.3375(3) 0.1723(3) 0.142(4) Uani 1 1 d . U . . .
C15_A:1 C 0.2014(3) 0.3162(3) 0.2001(2) 0.120(3) Uani 1 1 d . U . . .
C16_A:1 C 0.1817(3) 0.2840(3) 0.2022(2) 0.125(3) Uani 1 1 d . U . . .
H16_A:1 H 0.165898 0.272812 0.183373 0.163 Uiso 1 1 calc R U . . .
C17_A:1 C 0.1877(4) 0.2715(3) 0.2333(3) 0.135(4) Uani 1 1 d . U . . .
H17_A:1 H 0.180025 0.249910 0.240400 0.176 Uiso 1 1 calc R U . . .
C18_A:1 C 0.2108(3) 0.3013(3) 0.2553(2) 0.120(3) Uani 1 1 d . U . . .
C19_A:1 C 0.2255(3) 0.2968(3) 0.2900(2) 0.109(3) Uani 1 1 d . U . . .
C20_A:1 C 0.2480(3) 0.3250(3) 0.3109(2) 0.114(3) Uani 1 1 d . U . . .
C21_A:1 C 0.2616(3) 0.3208(3) 0.3465(2) 0.108(3) Uani 1 1 d . U . . .
H21_A:1 H 0.256900 0.301889 0.359581 0.141 Uiso 1 1 calc R U . . .
C22_A:1 C 0.2824(3) 0.3495(3) 0.3572(2) 0.126(3) Uani 1 1 d . U . . .
H22_A:1 H 0.295496 0.354563 0.379486 0.163 Uiso 1 1 calc R U . . .
C23_A:1 C 0.2809(3) 0.3714(3) 0.3281(2) 0.123(3) Uani 1 1 d . U . . .
C24_A:1 C 0.2968(3) 0.4051(3) 0.3282(2) 0.108(3) Uani 1 1 d . U . . .
C25_A:1 C 0.2989(4) 0.4257(3) 0.2985(2) 0.125(3) Uani 1 1 d . U . . .
C26_A:1 C 0.3186(4) 0.4587(3) 0.2997(3) 0.159(5) Uani 1 1 d . U . . .
H26_A:1 H 0.332704 0.471021 0.318551 0.206 Uiso 1 1 calc R U . . .
C27_A:1 C 0.3112(3) 0.4679(3) 0.2651(2) 0.121(3) Uani 1 1 d . U . . .
H27_A:1 H 0.320058 0.488571 0.257173 0.157 Uiso 1 1 calc R U . . .
C28_A:1 C 0.2908(3) 0.4446(3) 0.2458(2) 0.115(3) Uani 1 1 d . U . . .
C29_A:1 C 0.3144(2) 0.42189(19) 0.36188(12) 0.126(3) Uani 1 1 d G U . . .
C30_A:1 C 0.3492(2) 0.40798(16) 0.38276(17) 0.137(3) Uani 1 1 d G U . . .
H30_A:1 H 0.361937 0.388767 0.375559 0.179 Uiso 1 1 calc R U . . .
C31_A:1 C 0.36502(19) 0.4228(2) 0.41441(15) 0.128(3) Uani 1 1 d G U . . .
H31_A:1 H 0.388302 0.413469 0.428375 0.167 Uiso 1 1 calc R U . . .
C32_A:1 C 0.3460(3) 0.4515(2) 0.42517(12) 0.138(4) Uani 1 1 d DG U . . .
C33_A:1 C 0.3112(3) 0.46540(19) 0.40430(18) 0.168(5) Uani 1 1 d G U . . .
H33_A:1 H 0.298528 0.484611 0.411499 0.219 Uiso 1 1 calc R U . . .
C34_A:1 C 0.2954(2) 0.4506(2) 0.37265(17) 0.143(4) Uani 1 1 d G U . . .
H34_A:1 H 0.272162 0.459910 0.358683 0.186 Uiso 1 1 calc R U . . .
C35_A:1 C 0.3727(7) 0.5090(3) 0.4503(3) 0.243(9) Uani 1 1 d D U . . .
H35A_A:1 H 0.397177 0.509933 0.441681 0.340 Uiso 1 1 calc R U . . .
H35B_A:1 H 0.376565 0.521886 0.471181 0.340 Uiso 1 1 calc R U . . .
H35C_A:1 H 0.350595 0.518956 0.433879 0.340 Uiso 1 1 calc R U . . .
C36_A:1 C 0.3319(5) 0.4696(5) 0.4789(3) 0.251(9) Uani 1 1 d D U . . .
H36A_A:1 H 0.305000 0.472419 0.464949 0.352 Uiso 1 1 calc R U . . .
H36B_A:1 H 0.337037 0.487558 0.495799 0.352 Uiso 1 1 calc R U . . .
H36C_A:1 H 0.333891 0.447231 0.489812 0.352 Uiso 1 1 calc R U . . .
C37_A:1 C 0.3984(5) 0.4529(3) 0.4773(3) 0.209(6) Uani 1 1 d D U . . .
H37A_A:1 H 0.390068 0.429888 0.482262 0.292 Uiso 1 1 calc R U . . .
H37B_A:1 H 0.408384 0.465166 0.498267 0.292 Uiso 1 1 calc R U . . .
H37C_A:1 H 0.419607 0.451293 0.464825 0.292 Uiso 1 1 calc R U . . .
C38_A:1 C 0.2111(2) 0.26783(14) 0.30871(15) 0.109(2) Uani 1 1 d G U . . .
C39_A:1 C 0.1705(2) 0.26710(14) 0.31090(16) 0.125(3) Uani 1 1 d G U . . .
H39_A:1 H 0.153214 0.285336 0.301999 0.162 Uiso 1 1 calc R U . . .
C40_A:1 C 0.15555(16) 0.23911(18) 0.32640(16) 0.116(3) Uani 1 1 d G U . . .
H40_A:1 H 0.128325 0.238616 0.327864 0.151 Uiso 1 1 calc R U . . .
C41_A:1 C 0.1813(2) 0.21185(14) 0.33971(14) 0.109(3) Uani 1 1 d DG U . . .
C42_A:1 C 0.22200(19) 0.21258(14) 0.33752(15) 0.111(3) Uani 1 1 d G U . . .
H42_A:1 H 0.239249 0.194339 0.346420 0.144 Uiso 1 1 calc R U . . .
C43_A:1 C 0.23692(16) 0.24057(17) 0.32202(16) 0.123(3) Uani 1 1 d G U . . .
H43_A:1 H 0.264139 0.241059 0.320555 0.159 Uiso 1 1 calc R U . . .
C44_A:1 C 0.1475(3) 0.1937(3) 0.3845(2) 0.130(3) Uani 1 1 d D U . . .
H44A_A:1 H 0.169521 0.200899 0.402587 0.182 Uiso 1 1 calc R U . . .
H44B_A:1 H 0.132869 0.175003 0.392277 0.182 Uiso 1 1 calc R U . . .
H44C_A:1 H 0.129332 0.212982 0.377661 0.182 Uiso 1 1 calc R U . . .
C45_A:1 C 0.1956(3) 0.1556(3) 0.3698(2) 0.120(3) Uani 1 1 d D U . . .
H45A_A:1 H 0.218406 0.167222 0.384020 0.167 Uiso 1 1 calc R U . . .
H45B_A:1 H 0.204501 0.143655 0.351772 0.167 Uiso 1 1 calc R U . . .
H45C_A:1 H 0.184400 0.139113 0.383198 0.167 Uiso 1 1 calc R U . . .
C46_A:1 C 0.1315(3) 0.1646(3) 0.3278(2) 0.127(4) Uani 1 1 d D U . . .
H46A_A:1 H 0.122567 0.143449 0.336638 0.178 Uiso 1 1 calc R U . . .
H46B_A:1 H 0.142572 0.159412 0.308341 0.178 Uiso 1 1 calc R U . . .
H46C_A:1 H 0.108716 0.180122 0.321286 0.178 Uiso 1 1 calc R U . . .
C47_A:1 C 0.1826(2) 0.3218(2) 0.13840(14) 0.136(4) Uani 1 1 d G U . . .
C48_A:1 C 0.1466(3) 0.3343(2) 0.1180(2) 0.177(5) Uani 1 1 d G U . . .
H48_A:1 H 0.133516 0.353335 0.125151 0.231 Uiso 1 1 calc R U . . .
C49_A:1 C 0.1303(2) 0.3184(3) 0.0871(2) 0.217(7) Uani 1 1 d G U . . .
H49_A:1 H 0.106240 0.326728 0.073453 0.283 Uiso 1 1 calc R U . . .
C50_A:1 C 0.1499(3) 0.2900(2) 0.07645(15) 0.182(5) Uani 1 1 d DG U . . .
C51_A:1 C 0.1859(3) 0.27749(19) 0.09681(18) 0.154(4) Uani 1 1 d G U . . .
H51_A:1 H 0.199033 0.258473 0.089702 0.200 Uiso 1 1 calc R U . . .
C52_A:1 C 0.2022(2) 0.2934(2) 0.12778(17) 0.143(4) Uani 1 1 d G U . . .
H52_A:1 H 0.226310 0.285080 0.141400 0.185 Uiso 1 1 calc R U . . .
C53_A:1 C 0.1714(6) 0.2717(3) 0.0237(4) 0.230(6) Uani 1 1 d D U . . .
H53A_A:1 H 0.180048 0.294797 0.019668 0.322 Uiso 1 1 calc R U . . .
H53B_A:1 H 0.162626 0.259772 0.002425 0.322 Uiso 1 1 calc R U . . .
H53C_A:1 H 0.193671 0.259222 0.037676 0.322 Uiso 1 1 calc R U . . .
C54_A:1 C 0.0984(5) 0.2905(4) 0.0219(4) 0.248(8) Uani 1 1 d D U . . .
H54A_A:1 H 0.078462 0.291364 0.035808 0.347 Uiso 1 1 calc R U . . .
H54B_A:1 H 0.087784 0.277285 0.001728 0.347 Uiso 1 1 calc R U . . .
H54C_A:1 H 0.104390 0.313774 0.015756 0.347 Uiso 1 1 calc R U . . .
C55_A:1 C 0.1243(5) 0.2373(3) 0.0500(3) 0.202(7) Uani 1 1 d D U . . .
H55A_A:1 H 0.147369 0.225386 0.063384 0.283 Uiso 1 1 calc R U . . .
H55B_A:1 H 0.114347 0.224659 0.029237 0.283 Uiso 1 1 calc R U . . .
H55C_A:1 H 0.103134 0.238799 0.062587 0.283 Uiso 1 1 calc R U . . .
N_A:1 N 0.3364(2) 0.56115(16) 0.14408(16) 0.108(2) Uani 1 1 d D U . . .
N1_A:1 N 0.2176(2) 0.32644(19) 0.23426(18) 0.107(2) Uani 1 1 d . U . . .
N2_A:1 N 0.2596(3) 0.3550(2) 0.29943(19) 0.133(3) Uani 1 1 d . U . . .
N3_A:1 N 0.2801(3) 0.4173(2) 0.26673(19) 0.133(3) Uani 1 1 d . U . . .
N4_A:1 N 0.3630(4) 0.4719(2) 0.45670(19) 0.170(4) Uani 1 1 d D U . . .
N5_A:1 N 0.1639(2) 0.18174(19) 0.35505(17) 0.112(2) Uani 1 1 d D U . . .
N6_A:1 N 0.1367(4) 0.2736(3) 0.0417(2) 0.199(5) Uani 1 1 d D U . . .
N7_A:1 N 0.2387(2) 0.38812(19) 0.20099(17) 0.100(2) Uani 1 1 d . U . . .
C_A:2 C -0.0637(7) -0.1568(7) 0.2345(7) 0.44(2) Uani 1 1 d D U . . .
H0A_A:2 H -0.087302 -0.142209 0.232257 0.612 Uiso 1 1 calc R U . . .
H0B_A:2 H -0.070842 -0.180388 0.238327 0.612 Uiso 1 1 calc R U . . .
H0C_A:2 H -0.053452 -0.155530 0.214032 0.612 Uiso 1 1 calc R U . . .
C1_A:2 C 0.0044(5) -0.1562(4) 0.2484(4) 0.234(8) Uani 1 1 d D U . . .
H1A_A:2 H 0.005679 -0.141152 0.229619 0.327 Uiso 1 1 calc R U . . .
H1B_A:2 H -0.001184 -0.179594 0.240200 0.327 Uiso 1 1 calc R U . . .
H1C_A:2 H 0.029985 -0.155672 0.264581 0.327 Uiso 1 1 calc R U . . .
C2_A:2 C -0.0177(5) -0.1597(5) 0.3012(4) 0.225(7) Uani 1 1 d D U . . .
H2A_A:2 H 0.010758 -0.155742 0.310280 0.315 Uiso 1 1 calc R U . . .
H2B_A:2 H -0.023037 -0.184250 0.299934 0.315 Uiso 1 1 calc R U . . .
H2C_A:2 H -0.033362 -0.148961 0.315727 0.315 Uiso 1 1 calc R U . . .
C3_A:2 C -0.0313(2) -0.10475(14) 0.26333(19) 0.143(3) Uani 1 1 d DG U . . .
C4_A:2 C -0.0204(2) -0.08484(18) 0.29276(15) 0.132(3) Uani 1 1 d DG U . . .
H4_A:2 H -0.011776 -0.095686 0.313757 0.172 Uiso 1 1 calc R U . . .
C5_A:2 C -0.0223(2) -0.04873(18) 0.29079(14) 0.130(3) Uani 1 1 d DG U . . .
H5_A:2 H -0.015008 -0.035416 0.310480 0.169 Uiso 1 1 calc R U . . .
C6_A:2 C -0.0352(2) -0.03253(14) 0.25940(17) 0.114(3) Uani 1 1 d G U . . .
C7_A:2 C -0.0462(2) -0.05243(18) 0.22998(14) 0.129(3) Uani 1 1 d DG U . . .
H7_A:2 H -0.054785 -0.041587 0.208978 0.168 Uiso 1 1 calc R U . . .
C8_A:2 C -0.0442(2) -0.08854(17) 0.23194(16) 0.141(3) Uani 1 1 d DG U . . .
H8_A:2 H -0.051554 -0.101858 0.212254 0.183 Uiso 1 1 calc R U . . .
C9_A:2 C -0.0399(3) 0.0055(3) 0.2559(2) 0.111(2) Uani 1 1 d . U . . .
C10_A:2 C -0.0676(3) 0.0242(3) 0.2677(3) 0.110(2) Uani 1 1 d . U . . .
C11_A:2 C -0.0941(3) 0.0091(3) 0.2877(2) 0.117(3) Uani 1 1 d . U . . .
H11_A:2 H -0.094326 -0.013847 0.295057 0.152 Uiso 1 1 calc R U . . .
C12_A:2 C -0.1196(3) 0.0365(3) 0.2939(2) 0.121(3) Uani 1 1 d . U . . .
H12_A:2 H -0.140639 0.034743 0.305486 0.157 Uiso 1 1 calc R U . . .
C13_A:2 C -0.1075(3) 0.0663(3) 0.2797(3) 0.116(3) Uani 1 1 d . U . . .
C14_A:2 C -0.1254(3) 0.0984(3) 0.2817(3) 0.117(2) Uani 1 1 d . U . . .
C15_A:2 C -0.1169(3) 0.1277(3) 0.2618(2) 0.116(3) Uani 1 1 d . U . . .
C16_A:2 C -0.1360(3) 0.1608(3) 0.2617(2) 0.117(3) Uani 1 1 d . U . . .
H16_A:2 H -0.153257 0.167362 0.275831 0.153 Uiso 1 1 calc R U . . .
C17_A:2 C -0.1249(3) 0.1814(3) 0.2378(2) 0.118(3) Uani 1 1 d . U . . .
H17_A:2 H -0.135159 0.203384 0.230941 0.153 Uiso 1 1 calc R U . . .
C18_A:2 C -0.0940(3) 0.1625(3) 0.2249(2) 0.108(2) Uani 1 1 d . U . . .
C19_A:2 C -0.0714(3) 0.1758(3) 0.2030(2) 0.115(3) Uani 1 1 d . U . . .
C20_A:2 C -0.0337(4) 0.1614(3) 0.1974(2) 0.116(3) Uani 1 1 d . U . . .
C21_A:2 C -0.0062(3) 0.1738(3) 0.1824(2) 0.118(3) Uani 1 1 d . U . . .
H21_A:2 H -0.007878 0.195786 0.172547 0.154 Uiso 1 1 calc R U . . .
C22_A:2 C 0.0251(3) 0.1517(3) 0.1825(2) 0.113(3) Uani 1 1 d . U . . .
H22_A:2 H 0.047633 0.155456 0.173022 0.147 Uiso 1 1 calc R U . . .
C23_A:2 C 0.0159(3) 0.1201(3) 0.2007(2) 0.113(3) Uani 1 1 d . U . . .
C24_A:2 C 0.0387(3) 0.0915(3) 0.2038(2) 0.109(2) Uani 1 1 d . U . . .
C25_A:2 C 0.0251(3) 0.0591(3) 0.2160(2) 0.115(3) Uani 1 1 d . U . . .
C26_A:2 C 0.0446(3) 0.0264(3) 0.2142(2) 0.114(3) Uani 1 1 d . U . . .
H26_A:2 H 0.067571 0.022099 0.205447 0.148 Uiso 1 1 calc R U . . .
C27_A:2 C 0.0227(3) 0.0030(3) 0.2279(2) 0.117(3) Uani 1 1 d . U . . .
H27_A:2 H 0.028355 -0.020707 0.230539 0.152 Uiso 1 1 calc R U . . .
C28_A:2 C -0.0108(3) 0.0206(3) 0.2376(2) 0.107(2) Uani 1 1 d . U . . .
C29_A:2 C 0.07700(17) 0.08881(19) 0.19180(15) 0.107(2) Uani 1 1 d G U . . .
C30_A:2 C 0.1133(2) 0.09025(18) 0.21616(12) 0.110(3) Uani 1 1 d G U . . .
H30_A:2 H 0.112785 0.093055 0.239023 0.143 Uiso 1 1 calc R U . . .
C31_A:2 C 0.15033(17) 0.0875(2) 0.20635(17) 0.126(3) Uani 1 1 d G U . . .
H31_A:2 H 0.174614 0.088471 0.222644 0.163 Uiso 1 1 calc R U . . .
C32_A:2 C 0.15109(18) 0.0833(2) 0.17217(19) 0.138(3) Uani 1 1 d DG U . . .
C33_A:2 C 0.1148(2) 0.0819(2) 0.14781(13) 0.136(4) Uani 1 1 d G U . . .
H33_A:2 H 0.115307 0.079075 0.124950 0.177 Uiso 1 1 calc R U . . .
C34_A:2 C 0.07776(18) 0.0846(2) 0.15763(13) 0.131(4) Uani 1 1 d G U . . .
H34_A:2 H 0.053478 0.083658 0.141329 0.171 Uiso 1 1 calc R U . . .
C35_A:2 C 0.1929(5) 0.0414(3) 0.1488(4) 0.187(5) Uani 1 1 d D U . . .
H35A_A:2 H 0.188601 0.025099 0.165729 0.261 Uiso 1 1 calc R U . . .
H35B_A:2 H 0.219380 0.037684 0.144052 0.261 Uiso 1 1 calc R U . . .
H35C_A:2 H 0.172428 0.038294 0.128359 0.261 Uiso 1 1 calc R U . . .
C36_A:2 C 0.1922(5) 0.0979(5) 0.1303(4) 0.225(8) Uani 1 1 d D U . . .
H36A_A:2 H 0.218134 0.094097 0.124515 0.315 Uiso 1 1 calc R U . . .
H36B_A:2 H 0.188891 0.122225 0.134305 0.315 Uiso 1 1 calc R U . . .
H36C_A:2 H 0.170837 0.090160 0.111939 0.315 Uiso 1 1 calc R U . . .
C37_A:2 C 0.2251(4) 0.0810(8) 0.1912(4) 0.278(12) Uani 1 1 d D U . . .
H37A_A:2 H 0.224911 0.103690 0.201100 0.390 Uiso 1 1 calc R U . . .
H37B_A:2 H 0.250148 0.077783 0.183715 0.390 Uiso 1 1 calc R U . . .
H37C_A:2 H 0.222937 0.063584 0.207785 0.390 Uiso 1 1 calc R U . . .
C38_A:2 C -0.0866(2) 0.20714(16) 0.18188(17) 0.137(3) Uani 1 1 d G U . . .
C39_A:2 C -0.1242(2) 0.20220(15) 0.15991(18) 0.125(3) Uani 1 1 d G U . . .
H39_A:2 H -0.137756 0.181050 0.159721 0.162 Uiso 1 1 calc R U . . .
C40_A:2 C -0.14168(18) 0.22887(19) 0.13822(17) 0.136(4) Uani 1 1 d G U . . .
H40_A:2 H -0.166864 0.225564 0.123523 0.176 Uiso 1 1 calc R U . . .
C41_A:2 C -0.1215(2) 0.26048(16) 0.13850(18) 0.141(4) Uani 1 1 d DG U . . .
C42_A:2 C -0.0838(2) 0.26542(15) 0.16047(19) 0.140(4) Uani 1 1 d G U . . .
H42_A:2 H -0.070330 0.286565 0.160655 0.183 Uiso 1 1 calc R U . . .
C43_A:2 C -0.06640(17) 0.23875(19) 0.18216(18) 0.136(3) Uani 1 1 d G U . . .
H43_A:2 H -0.041221 0.242052 0.196853 0.176 Uiso 1 1 calc R U . . .
C44_A:2 C -0.1804(5) 0.2807(5) 0.0943(6) 0.303(12) Uani 1 1 d D U . . .
H44A_A:2 H -0.179468 0.261093 0.079640 0.424 Uiso 1 1 calc R U . . .
H44B_A:2 H -0.190894 0.300575 0.080814 0.424 Uiso 1 1 calc R U . . .
H44C_A:2 H -0.197752 0.275315 0.109656 0.424 Uiso 1 1 calc R U . . .
C45_A:2 C -0.1182(6) 0.2862(6) 0.0843(4) 0.256(9) Uani 1 1 d D U . . .
H45A_A:2 H -0.094856 0.301184 0.087970 0.358 Uiso 1 1 calc R U . . .
H45B_A:2 H -0.137291 0.293217 0.064062 0.358 Uiso 1 1 calc R U . . .
H45C_A:2 H -0.109823 0.262598 0.081771 0.358 Uiso 1 1 calc R U . . .
C46_A:2 C -0.1384(6) 0.3211(4) 0.1343(4) 0.231(8) Uani 1 1 d D U . . .
H46A_A:2 H -0.156307 0.337698 0.120818 0.323 Uiso 1 1 calc R U . . .
H46B_A:2 H -0.111300 0.330498 0.140102 0.323 Uiso 1 1 calc R U . . .
H46C_A:2 H -0.147669 0.316088 0.154682 0.323 Uiso 1 1 calc R U . . .
C47_A:2 C -0.1556(2) 0.1045(3) 0.30325(18) 0.128(3) Uani 1 1 d G U . . .
C48_A:2 C -0.1962(2) 0.1125(3) 0.28961(15) 0.184(6) Uani 1 1 d G U . . .
H48_A:2 H -0.205252 0.115136 0.266209 0.240 Uiso 1 1 calc R U . . .
C49_A:2 C -0.2233(2) 0.1165(3) 0.3110(2) 0.196(7) Uani 1 1 d G U . . .
H49_A:2 H -0.250490 0.121833 0.301837 0.255 Uiso 1 1 calc R U . . .
C50_A:2 C -0.2098(3) 0.1125(4) 0.3459(2) 0.193(6) Uani 1 1 d DG U . . .
C51_A:2 C -0.1692(3) 0.1045(3) 0.35957(15) 0.187(6) Uani 1 1 d G U . . .
H51_A:2 H -0.160223 0.101861 0.382975 0.243 Uiso 1 1 calc R U . . .
C52_A:2 C -0.1421(2) 0.1005(3) 0.33823(19) 0.188(6) Uani 1 1 d G U . . .
H52_A:2 H -0.114985 0.095164 0.347348 0.244 Uiso 1 1 calc R U . . .
C53_A:2 C -0.2208(6) 0.1412(7) 0.3971(6) 0.315(14) Uani 1 1 d D U . . .
H53A_A:2 H -0.201347 0.128574 0.413751 0.441 Uiso 1 1 calc R U . . .
H53B_A:2 H -0.241944 0.150059 0.407385 0.441 Uiso 1 1 calc R U . . .
H53C_A:2 H -0.207453 0.160165 0.388479 0.441 Uiso 1 1 calc R U . . .
C54_A:2 C -0.2463(9) 0.0809(6) 0.3801(7) 0.356(14) Uani 1 1 d D U . . .
H54A_A:2 H -0.271102 0.080418 0.388197 0.499 Uiso 1 1 calc R U . . .
H54B_A:2 H -0.223929 0.074156 0.398196 0.499 Uiso 1 1 calc R U . . .
H54C_A:2 H -0.248309 0.065017 0.361414 0.499 Uiso 1 1 calc R U . . .
C55_A:2 C -0.2829(5) 0.1217(7) 0.3501(6) 0.327(13) Uani 1 1 d D U . . .
H55A_A:2 H -0.291988 0.100915 0.337394 0.458 Uiso 1 1 calc R U . . .
H55B_A:2 H -0.285231 0.141123 0.334839 0.458 Uiso 1 1 calc R U . . .
H55C_A:2 H -0.299437 0.125678 0.366411 0.458 Uiso 1 1 calc R U . . .
N_A:2 N -0.0297(3) -0.14388(19) 0.2656(3) 0.169(3) Uani 1 1 d D U . . .
N1_A:2 N -0.0896(2) 0.1280(2) 0.24119(17) 0.104(2) Uani 1 1 d . U . . .
N2_A:2 N -0.0193(3) 0.1284(2) 0.21125(16) 0.110(2) Uani 1 1 d . U . . .
N3_A:2 N -0.0090(2) 0.0558(2) 0.23139(16) 0.103(2) Uani 1 1 d . U . . .
N4_A:2 N 0.1905(3) 0.0778(2) 0.1618(2) 0.144(3) Uani 1 1 d D U . . .
N5_A:2 N -0.1381(3) 0.2885(2) 0.1144(3) 0.161(3) Uani 1 1 d D U . . .
N6_A:2 N -0.2390(4) 0.1173(5) 0.3684(3) 0.240(7) Uani 1 1 d D U . . .
N7_A:2 N -0.0745(2) 0.0573(3) 0.2651(2) 0.114(2) Uani 1 1 d . U . . .
C_A:3 C -0.0636(6) 0.0423(7) -0.2167(5) 0.417(18) Uani 1 1 d D U . . .
H0A_A:3 H -0.089463 0.031303 -0.217382 0.584 Uiso 1 1 calc R U . . .
H0B_A:3 H -0.045160 0.025706 -0.222892 0.584 Uiso 1 1 calc R U . . .
H0C_A:3 H -0.067266 0.061423 -0.232414 0.584 Uiso 1 1 calc R U . . .
C1_A:3 C -0.0252(6) 0.0886(5) -0.1841(8) 0.313(12) Uani 1 1 d D U . . .
H1A_A:3 H -0.021085 0.100488 -0.162659 0.438 Uiso 1 1 calc R U . . .
H1B_A:3 H -0.041266 0.102871 -0.201569 0.438 Uiso 1 1 calc R U . . .
H1C_A:3 H 0.000696 0.083914 -0.189559 0.438 Uiso 1 1 calc R U . . .
C2_A:3 C -0.0126(7) 0.0343(8) -0.1615(7) 0.420(18) Uani 1 1 d D U . . .
H2A_A:3 H -0.000047 0.047073 -0.141395 0.588 Uiso 1 1 calc R U . . .
H2B_A:3 H 0.007196 0.029824 -0.174893 0.588 Uiso 1 1 calc R U . . .
H2C_A:3 H -0.023011 0.012682 -0.155019 0.588 Uiso 1 1 calc R U . . .
C3_A:3 C -0.0824(2) 0.0576(3) -0.1655(2) 0.186(6) Uani 1 1 d DG U . . .
C4_A:3 C -0.07561(17) 0.0521(2) -0.1305(2) 0.148(4) Uani 1 1 d DG U . . .
H4_A:3 H -0.049963 0.045269 -0.118484 0.192 Uiso 1 1 calc R U . . .
C5_A:3 C -0.1071(2) 0.0567(2) -0.11362(14) 0.141(4) Uani 1 1 d DG U . . .
H5_A:3 H -0.102583 0.052999 -0.090251 0.183 Uiso 1 1 calc R U . . .
C6_A:3 C -0.14547(18) 0.06685(19) -0.13163(16) 0.108(2) Uani 1 1 d G U . . .
C7_A:3 C -0.15228(18) 0.07238(19) -0.16655(16) 0.123(3) Uani 1 1 d DG U . . .
H7_A:3 H -0.177926 0.079171 -0.178602 0.160 Uiso 1 1 calc R U . . .
C8_A:3 C -0.1208(2) 0.0677(2) -0.18347(14) 0.146(4) Uani 1 1 d DG U . . .
H8_A:3 H -0.125307 0.071442 -0.206836 0.190 Uiso 1 1 calc R U . . .
C9_A:3 C -0.1770(3) 0.0739(3) -0.1117(2) 0.100(2) Uani 1 1 d . U . . .
C10_A:3 C -0.1912(3) 0.0442(3) -0.0962(2) 0.096(2) Uani 1 1 d . U . . .
C11_A:3 C -0.1816(3) 0.0086(3) -0.1009(2) 0.105(2) Uani 1 1 d . U . . .
H11_A:3 H -0.161888 0.000646 -0.112147 0.136 Uiso 1 1 calc R U . . .
C12_A:3 C -0.2053(3) -0.0109(3) -0.08664(19) 0.094(2) Uani 1 1 d . U . . .
H12_A:3 H -0.205256 -0.035115 -0.085361 0.122 Uiso 1 1 calc R U . . .
C13_A:3 C -0.2323(3) 0.0133(3) -0.0730(2) 0.093(2) Uani 1 1 d . U . . .
C14_A:3 C -0.2614(3) 0.0018(2) -0.0555(2) 0.093(2) Uani 1 1 d . U . . .
C15_A:3 C -0.2816(3) 0.0220(3) -0.0363(2) 0.096(2) Uani 1 1 d . U . . .
C16_A:3 C -0.3095(3) 0.0108(3) -0.0160(2) 0.103(2) Uani 1 1 d . U . . .
H16_A:3 H -0.319242 -0.011727 -0.014480 0.134 Uiso 1 1 calc R U . . .
C17_A:3 C -0.3194(3) 0.0410(3) 0.0016(2) 0.112(3) Uani 1 1 d . U . . .
H17_A:3 H -0.336692 0.041602 0.016772 0.146 Uiso 1 1 calc R U . . .
C18_A:3 C -0.2982(3) 0.0699(3) -0.0084(2) 0.105(2) Uani 1 1 d . U . . .
C19_A:3 C -0.2979(3) 0.1045(3) 0.0009(2) 0.101(2) Uani 1 1 d . U . . .
C20_A:3 C -0.2862(3) 0.1322(3) -0.0161(2) 0.098(2) Uani 1 1 d . U . . .
C21_A:3 C -0.2959(3) 0.1697(3) -0.0075(3) 0.120(3) Uani 1 1 d . U . . .
H21_A:3 H -0.309116 0.177037 0.009310 0.156 Uiso 1 1 calc R U . . .
C22_A:3 C -0.2814(3) 0.1895(3) -0.0292(3) 0.108(3) Uani 1 1 d . U . . .
H22_A:3 H -0.281091 0.213731 -0.029809 0.140 Uiso 1 1 calc R U . . .
C23_A:3 C -0.2654(3) 0.1651(3) -0.0526(3) 0.111(2) Uani 1 1 d . U . . .
C24_A:3 C -0.2457(3) 0.1752(2) -0.0784(2) 0.101(2) Uani 1 1 d . U . . .
C25_A:3 C -0.2188(3) 0.1545(3) -0.0941(2) 0.097(2) Uani 1 1 d . U . . .
C26_A:3 C -0.1954(3) 0.1633(3) -0.1161(2) 0.116(3) Uani 1 1 d . U . . .
H26_A:3 H -0.194897 0.185752 -0.124596 0.150 Uiso 1 1 calc R U . . .
C27_A:3 C -0.1736(3) 0.1383(3) -0.1248(2) 0.109(3) Uani 1 1 d . U . . .
H27_A:3 H -0.154005 0.139489 -0.137941 0.142 Uiso 1 1 calc R U . . .
C28_A:3 C -0.1879(3) 0.1077(3) -0.1086(2) 0.108(2) Uani 1 1 d . U . . .
C29_A:3 C -0.2555(2) 0.21134(12) -0.09229(17) 0.113(3) Uani 1 1 d G U . . .
C30_A:3 C -0.22589(15) 0.23708(15) -0.08899(18) 0.118(3) Uani 1 1 d G U . . .
H30_A:3 H -0.199663 0.232733 -0.076500 0.154 Uiso 1 1 calc R U . . .
C31_A:3 C -0.23542(17) 0.26933(14) -0.1043(2) 0.151(4) Uani 1 1 d G U . . .
H31_A:3 H -0.215572 0.286548 -0.102129 0.196 Uiso 1 1 calc R U . . .
C32_A:3 C -0.2746(2) 0.27583(14) -0.12300(18) 0.123(3) Uani 1 1 d DG U . . .
C33_A:3 C -0.30427(15) 0.25009(17) -0.12631(16) 0.117(3) Uani 1 1 d G U . . .
H33_A:3 H -0.330492 0.254436 -0.138794 0.153 Uiso 1 1 calc R U . . .
C34_A:3 C -0.29474(18) 0.21784(15) -0.11095(18) 0.120(3) Uani 1 1 d G U . . .
H34_A:3 H -0.314584 0.200620 -0.113165 0.156 Uiso 1 1 calc R U . . .
C35_A:3 C -0.2566(5) 0.3129(5) -0.1684(5) 0.257(9) Uani 1 1 d D U . . .
H35A_A:3 H -0.245320 0.290673 -0.172065 0.359 Uiso 1 1 calc R U . . .
H35B_A:3 H -0.234902 0.328879 -0.159421 0.359 Uiso 1 1 calc R U . . .
H35C_A:3 H -0.272152 0.321724 -0.189608 0.359 Uiso 1 1 calc R U . . .
C36_A:3 C -0.3272(3) 0.3112(3) -0.1630(3) 0.145(4) Uani 1 1 d D U . . .
H36A_A:3 H -0.332152 0.293453 -0.180221 0.204 Uiso 1 1 calc R U . . .
H36B_A:3 H -0.332153 0.333680 -0.173641 0.204 Uiso 1 1 calc R U . . .
H36C_A:3 H -0.345132 0.307899 -0.147710 0.204 Uiso 1 1 calc R U . . .
C37_A:3 C -0.2804(6) 0.3383(3) -0.1182(4) 0.234(8) Uani 1 1 d D U . . .
H37A_A:3 H -0.307024 0.343816 -0.114637 0.327 Uiso 1 1 calc R U . . .
H37B_A:3 H -0.269048 0.358463 -0.126793 0.327 Uiso 1 1 calc R U . . .
H37C_A:3 H -0.263113 0.331277 -0.097060 0.327 Uiso 1 1 calc R U . . .
C38_A:3 C -0.32074(19) 0.1108(2) 0.03003(12) 0.112(3) Uani 1 1 d G U . . .
C39_A:3 C -0.36036(19) 0.1235(2) 0.02416(12) 0.148(5) Uani 1 1 d G U . . .
H39_A:3 H -0.375005 0.126875 0.001971 0.192 Uiso 1 1 calc R U . . .
C40_A:3 C -0.37809(17) 0.1312(2) 0.05144(16) 0.148(4) Uani 1 1 d G U . . .
H40_A:3 H -0.404598 0.139674 0.047516 0.192 Uiso 1 1 calc R U . . .
C41_A:3 C -0.3562(2) 0.1261(2) 0.08460(14) 0.125(3) Uani 1 1 d DG U . . .
C42_A:3 C -0.31657(19) 0.1134(2) 0.09047(11) 0.118(3) Uani 1 1 d G U . . .
H42_A:3 H -0.301927 0.110025 0.112660 0.153 Uiso 1 1 calc R U . . .
C43_A:3 C -0.29884(15) 0.10573(18) 0.06319(15) 0.103(2) Uani 1 1 d G U . . .
H43_A:3 H -0.272334 0.097226 0.067115 0.133 Uiso 1 1 calc R U . . .
C44_A:3 C -0.4056(5) 0.1611(4) 0.1062(3) 0.203(7) Uani 1 1 d D U . . .
H44A_A:3 H -0.429057 0.154747 0.088995 0.284 Uiso 1 1 calc R U . . .
H44B_A:3 H -0.392126 0.180472 0.098474 0.284 Uiso 1 1 calc R U . . .
H44C_A:3 H -0.414139 0.167359 0.126709 0.284 Uiso 1 1 calc R U . . .
C45_A:3 C -0.3485(4) 0.1431(5) 0.1449(3) 0.202(7) Uani 1 1 d D U . . .
H45A_A:3 H -0.363379 0.147140 0.162378 0.283 Uiso 1 1 calc R U . . .
H45B_A:3 H -0.335648 0.164357 0.140281 0.283 Uiso 1 1 calc R U . . .
H45C_A:3 H -0.328105 0.125652 0.152370 0.283 Uiso 1 1 calc R U . . .
C46_A:3 C -0.3997(6) 0.1026(4) 0.1249(5) 0.220(7) Uani 1 1 d D U . . .
H46A_A:3 H -0.381661 0.089581 0.142256 0.308 Uiso 1 1 calc R U . . .
H46B_A:3 H -0.410777 0.087597 0.106133 0.308 Uiso 1 1 calc R U . . .
H46C_A:3 H -0.421476 0.112113 0.134092 0.308 Uiso 1 1 calc R U . . .
C47_A:3 C -0.27199(19) -0.03703(12) -0.05878(15) 0.101(2) Uani 1 1 d G U . . .
C48_A:3 C -0.2896(2) -0.05120(16) -0.09034(12) 0.119(3) Uani 1 1 d G U . . .
H48_A:3 H -0.294778 -0.037150 -0.109619 0.155 Uiso 1 1 calc R U . . .
C49_A:3 C -0.2995(2) -0.08638(17) -0.09308(15) 0.128(3) Uani 1 1 d G U . . .
H49_A:3 H -0.311253 -0.095862 -0.114192 0.166 Uiso 1 1 calc R U . . .
C50_A:3 C -0.2917(2) -0.10739(13) -0.0643(2) 0.132(3) Uani 1 1 d DG U . . .
C51_A:3 C -0.2741(2) -0.09322(16) -0.03270(16) 0.134(3) Uani 1 1 d G U . . .
H51_A:3 H -0.268946 -0.107275 -0.013416 0.174 Uiso 1 1 calc R U . . .
C52_A:3 C -0.26425(19) -0.05804(16) -0.02996(12) 0.115(3) Uani 1 1 d G U . . .
H52_A:3 H -0.252470 -0.048562 -0.008842 0.150 Uiso 1 1 calc R U . . .
C53_A:3 C -0.2879(5) -0.1639(3) -0.0329(3) 0.168(5) Uani 1 1 d D U . . .
H53A_A:3 H -0.259241 -0.162277 -0.023280 0.235 Uiso 1 1 calc R U . . .
H53B_A:3 H -0.295690 -0.187964 -0.035647 0.235 Uiso 1 1 calc R U . . .
H53C_A:3 H -0.302819 -0.152790 -0.018055 0.235 Uiso 1 1 calc R U . . .
C54_A:3 C -0.2704(5) -0.1608(4) -0.0887(4) 0.184(5) Uani 1 1 d D U . . .
H54A_A:3 H -0.276140 -0.149342 -0.110482 0.257 Uiso 1 1 calc R U . . .
H54B_A:3 H -0.275431 -0.185285 -0.091903 0.257 Uiso 1 1 calc R U . . .
H54C_A:3 H -0.242409 -0.157053 -0.077762 0.257 Uiso 1 1 calc R U . . .
C55_A:3 C -0.3418(4) -0.1512(4) -0.0839(4) 0.194(5) Uani 1 1 d D U . . .
H55A_A:3 H -0.352670 -0.170452 -0.073563 0.271 Uiso 1 1 calc R U . . .
H55B_A:3 H -0.344305 -0.155785 -0.107758 0.271 Uiso 1 1 calc R U . . .
H55C_A:3 H -0.356747 -0.130438 -0.081216 0.271 Uiso 1 1 calc R U . . .
N_A:3 N -0.0468(4) 0.0553(5) -0.1819(4) 0.266(8) Uani 1 1 d D U . . .
N1_A:3 N -0.2745(2) 0.0580(2) -0.03210(18) 0.111(2) Uani 1 1 d . U . . .
N2_A:3 N -0.2670(2) 0.1307(2) -0.04172(18) 0.0954(18) Uani 1 1 d . U . . .
N3_A:3 N -0.2130(2) 0.1209(2) -0.09035(19) 0.106(2) Uani 1 1 d . U . . .
N4_A:3 N -0.2837(2) 0.30916(19) -0.14358(18) 0.119(2) Uani 1 1 d D U . . .
N5_A:3 N -0.3772(2) 0.1310(2) 0.11320(18) 0.120(2) Uani 1 1 d D U . . .
N6_A:3 N -0.2973(3) -0.1462(2) -0.0671(2) 0.144(3) Uani 1 1 d D U . . .
N7_A:3 N -0.2230(2) 0.0459(2) -0.07824(16) 0.0977(19) Uani 1 1 d . U . . .
C_A:4 C 0.1646(6) -0.0865(8) 0.3678(9) 0.53(3) Uani 1 1 d D U . . .
H0A_A:4 H 0.156108 -0.104862 0.351632 0.746 Uiso 1 1 calc R U . . .
H0B_A:4 H 0.143432 -0.069265 0.365342 0.746 Uiso 1 1 calc R U . . .
H0C_A:4 H 0.169741 -0.095858 0.390450 0.746 Uiso 1 1 calc R U . . .
C1_A:4 C 0.2252(10) -0.0666(5) 0.3320(5) 0.47(2) Uani 1 1 d D U . . .
H1A_A:4 H 0.251978 -0.056960 0.339489 0.653 Uiso 1 1 calc R U . . .
H1B_A:4 H 0.209412 -0.051793 0.314769 0.653 Uiso 1 1 calc R U . . .
H1C_A:4 H 0.227163 -0.089366 0.322673 0.653 Uiso 1 1 calc R U . . .
C2_A:4 C 0.2296(6) -0.0986(4) 0.3788(6) 0.329(13) Uani 1 1 d D U . . .
H2A_A:4 H 0.255962 -0.098692 0.373138 0.461 Uiso 1 1 calc R U . . .
H2B_A:4 H 0.215925 -0.120120 0.371629 0.461 Uiso 1 1 calc R U . . .
H2C_A:4 H 0.232863 -0.096015 0.402950 0.461 Uiso 1 1 calc R U . . .
C3_A:4 C 0.2220(3) -0.03412(15) 0.3749(2) 0.151(4) Uani 1 1 d DG U . . .
C4_A:4 C 0.2615(2) -0.03085(18) 0.3941(2) 0.169(5) Uani 1 1 d DG U . . .
H4_A:4 H 0.279555 -0.049438 0.395730 0.220 Uiso 1 1 calc R U . . .
C5_A:4 C 0.27406(18) 0.0002(2) 0.4109(2) 0.179(5) Uani 1 1 d DG U . . .
H5_A:4 H 0.300512 0.002381 0.423733 0.233 Uiso 1 1 calc R U . . .
C6_A:4 C 0.2471(2) 0.02797(16) 0.40848(17) 0.113(3) Uani 1 1 d G U . . .
C7_A:4 C 0.20755(19) 0.02470(15) 0.38929(17) 0.119(3) Uani 1 1 d DG U . . .
H7_A:4 H 0.189506 0.043286 0.387678 0.154 Uiso 1 1 calc R U . . .
C8_A:4 C 0.19500(18) -0.00635(18) 0.37251(19) 0.146(4) Uani 1 1 d DG U . . .
H8_A:4 H 0.168549 -0.008533 0.359675 0.190 Uiso 1 1 calc R U . . .
C9_A:4 C 0.2553(3) 0.0669(3) 0.4212(2) 0.110(2) Uani 1 1 d . U . . .
C10_A:4 C 0.2373(3) 0.0788(3) 0.4482(2) 0.098(2) Uani 1 1 d . U . . .
C11_A:4 C 0.2158(3) 0.0561(3) 0.4668(2) 0.107(3) Uani 1 1 d . U . . .
H11_A:4 H 0.210555 0.032604 0.462518 0.139 Uiso 1 1 calc R U . . .
C12_A:4 C 0.2048(3) 0.0750(3) 0.4912(2) 0.101(2) Uani 1 1 d . U . . .
H12_A:4 H 0.193438 0.066625 0.508778 0.132 Uiso 1 1 calc R U . . .
C13_A:4 C 0.2140(3) 0.1101(3) 0.4852(2) 0.108(3) Uani 1 1 d . U . . .
C14_A:4 C 0.1972(3) 0.1384(3) 0.5010(2) 0.099(2) Uani 1 1 d . U . . .
C15_A:4 C 0.2053(3) 0.1736(3) 0.4914(2) 0.103(2) Uani 1 1 d . U . . .
C16_A:4 C 0.1823(3) 0.2034(3) 0.5002(2) 0.107(2) Uani 1 1 d . U . . .
H16_A:4 H 0.165035 0.203688 0.515431 0.139 Uiso 1 1 calc R U . . .
C17_A:4 C 0.1909(3) 0.2286(3) 0.4829(2) 0.123(3) Uani 1 1 d . U . . .
H17_A:4 H 0.178535 0.250335 0.482599 0.160 Uiso 1 1 calc R U . . .
C18_A:4 C 0.2209(3) 0.2211(3) 0.4640(2) 0.104(2) Uani 1 1 d . U . . .
C19_A:4 C 0.2380(3) 0.2430(3) 0.4426(2) 0.102(2) Uani 1 1 d . U . . .
C20_A:4 C 0.2682(3) 0.2321(3) 0.4261(2) 0.097(2) Uani 1 1 d . U . . .
C21_A:4 C 0.2946(3) 0.2529(3) 0.4110(2) 0.108(3) Uani 1 1 d . U . . .
H21_A:4 H 0.294630 0.277063 0.410707 0.140 Uiso 1 1 calc R U . . .
C22_A:4 C 0.3184(3) 0.2334(3) 0.3980(2) 0.102(2) Uani 1 1 d . U . . .
H22_A:4 H 0.338756 0.240745 0.387249 0.132 Uiso 1 1 calc R U . . .
C23_A:4 C 0.3069(3) 0.1969(3) 0.4033(2) 0.102(2) Uani 1 1 d . U . . .
C24_A:4 C 0.3253(3) 0.1679(3) 0.3904(2) 0.107(2) Uani 1 1 d . U . . .
C25_A:4 C 0.3114(3) 0.1344(3) 0.3927(2) 0.100(2) Uani 1 1 d . U . . .
C26_A:4 C 0.3233(3) 0.1031(3) 0.3770(2) 0.110(3) Uani 1 1 d . U . . .
H26_A:4 H 0.342733 0.103176 0.363724 0.143 Uiso 1 1 calc R U . . .
C27_A:4 C 0.3042(3) 0.0743(3) 0.3834(2) 0.106(2) Uani 1 1 d . U . . .
H27_A:4 H 0.307286 0.051984 0.375358 0.137 Uiso 1 1 calc R U . . .
C28_A:4 C 0.2761(3) 0.0856(3) 0.4066(2) 0.107(2) Uani 1 1 d . U . . .
C29_A:4 C 0.35663(19) 0.1740(2) 0.36928(15) 0.124(3) Uani 1 1 d G U . . .
C30_A:4 C 0.3966(2) 0.1828(2) 0.38430(13) 0.130(3) Uani 1 1 d G U . . .
H30_A:4 H 0.404015 0.186738 0.407639 0.169 Uiso 1 1 calc R U . . .
C31_A:4 C 0.42546(17) 0.1858(3) 0.3644(2) 0.174(5) Uani 1 1 d G U . . .
H31_A:4 H 0.452197 0.191715 0.374466 0.226 Uiso 1 1 calc R U . . .
C32_A:4 C 0.4144(2) 0.1800(3) 0.32953(19) 0.141(3) Uani 1 1 d DG U . . .
C33_A:4 C 0.3744(3) 0.1711(3) 0.31452(13) 0.183(6) Uani 1 1 d G U . . .
H33_A:4 H 0.366976 0.167234 0.291178 0.238 Uiso 1 1 calc R U . . .
C34_A:4 C 0.34553(19) 0.1682(3) 0.33440(16) 0.145(4) Uani 1 1 d G U . . .
H34_A:4 H 0.318793 0.162257 0.324350 0.188 Uiso 1 1 calc R U . . .
C35_A:4 C 0.4512(6) 0.1492(5) 0.2969(6) 0.300(13) Uani 1 1 d D U . . .
H35A_A:4 H 0.428052 0.135314 0.298825 0.420 Uiso 1 1 calc R U . . .
H35B_A:4 H 0.475700 0.137945 0.308692 0.420 Uiso 1 1 calc R U . . .
H35C_A:4 H 0.451894 0.151763 0.273267 0.420 Uiso 1 1 calc R U . . .
C36_A:4 C 0.4518(7) 0.2203(4) 0.3008(6) 0.375(18) Uani 1 1 d D U . . .
H36A_A:4 H 0.432444 0.224433 0.279850 0.526 Uiso 1 1 calc R U . . .
H36B_A:4 H 0.478849 0.224186 0.297531 0.526 Uiso 1 1 calc R U . . .
H36C_A:4 H 0.446456 0.235964 0.317982 0.526 Uiso 1 1 calc R U . . .
C37_A:4 C 0.4899(4) 0.1853(6) 0.3351(4) 0.318(12) Uani 1 1 d D U . . .
H37A_A:4 H 0.510203 0.182465 0.321806 0.445 Uiso 1 1 calc R U . . .
H37B_A:4 H 0.492560 0.166931 0.351633 0.445 Uiso 1 1 calc R U . . .
H37C_A:4 H 0.493563 0.207356 0.346518 0.445 Uiso 1 1 calc R U . . .
C38_A:4 C 0.2256(2) 0.27918(12) 0.44205(15) 0.104(2) Uani 1 1 d G U . . .
C39_A:4 C 0.2099(2) 0.29407(16) 0.41043(12) 0.115(3) Uani 1 1 d G U . . .
H39_A:4 H 0.204489 0.280231 0.391000 0.150 Uiso 1 1 calc R U . . .
C40_A:4 C 0.2024(2) 0.32966(17) 0.40784(13) 0.127(3) Uani 1 1 d G U . . .
H40_A:4 H 0.191886 0.339624 0.386686 0.165 Uiso 1 1 calc R U . . .
C41_A:4 C 0.2105(2) 0.35035(12) 0.43688(17) 0.124(3) Uani 1 1 d DG U . . .
C42_A:4 C 0.2262(2) 0.33545(15) 0.46850(13) 0.114(3) Uani 1 1 d G U . . .
H42_A:4 H 0.231634 0.349297 0.487923 0.148 Uiso 1 1 calc R U . . .
C43_A:4 C 0.23374(19) 0.29987(15) 0.47108(11) 0.111(3) Uani 1 1 d G U . . .
H43_A:4 H 0.244237 0.289903 0.492238 0.144 Uiso 1 1 calc R U . . .
C44_A:4 C 0.1569(4) 0.3946(3) 0.4196(4) 0.194(6) Uani 1 1 d D U . . .
H44A_A:4 H 0.149585 0.388822 0.395851 0.271 Uiso 1 1 calc R U . . .
H44B_A:4 H 0.151016 0.418707 0.422622 0.271 Uiso 1 1 calc R U . . .
H44C_A:4 H 0.141448 0.380429 0.431922 0.271 Uiso 1 1 calc R U . . .
C45_A:4 C 0.2282(4) 0.4038(3) 0.4118(3) 0.152(4) Uani 1 1 d D U . . .
H45A_A:4 H 0.255824 0.397073 0.421212 0.212 Uiso 1 1 calc R U . . .
H45B_A:4 H 0.226012 0.428744 0.412233 0.212 Uiso 1 1 calc R U . . .
H45C_A:4 H 0.220237 0.395715 0.388785 0.212 Uiso 1 1 calc R U . . .
C46_A:4 C 0.2076(5) 0.4063(3) 0.4660(3) 0.177(5) Uani 1 1 d D U . . .
H46A_A:4 H 0.190390 0.396277 0.479635 0.248 Uiso 1 1 calc R U . . .
H46B_A:4 H 0.201270 0.430574 0.462446 0.248 Uiso 1 1 calc R U . . .
H46C_A:4 H 0.235623 0.403786 0.477577 0.248 Uiso 1 1 calc R U . . .
C47_A:4 C 0.17931(19) 0.1328(2) 0.52960(12) 0.105(2) Uani 1 1 d G U . . .
C48_A:4 C 0.13850(19) 0.1233(2) 0.52364(11) 0.152(5) Uani 1 1 d G U . . .
H48_A:4 H 0.123554 0.120756 0.501426 0.198 Uiso 1 1 calc R U . . .
C49_A:4 C 0.12003(15) 0.1174(2) 0.55086(16) 0.158(5) Uani 1 1 d G U . . .
H49_A:4 H 0.092727 0.110995 0.546873 0.206 Uiso 1 1 calc R U . . .
C50_A:4 C 0.14237(19) 0.12114(19) 0.58406(13) 0.101(2) Uani 1 1 d DG U . . .
C51_A:4 C 0.18317(19) 0.13071(19) 0.59003(10) 0.119(3) Uani 1 1 d G U . . .
H51_A:4 H 0.198119 0.133211 0.612237 0.155 Uiso 1 1 calc R U . . .
C52_A:4 C 0.20164(15) 0.13656(19) 0.56280(14) 0.112(3) Uani 1 1 d G U . . .
H52_A:4 H 0.228947 0.142972 0.566791 0.145 Uiso 1 1 calc R U . . .
C53_A:4 C 0.0901(4) 0.1388(3) 0.6120(3) 0.165(4) Uani 1 1 d D U . . .
H53A_A:4 H 0.099641 0.160610 0.605116 0.231 Uiso 1 1 calc R U . . .
H53B_A:4 H 0.084082 0.141195 0.634126 0.231 Uiso 1 1 calc R U . . .
H53C_A:4 H 0.065888 0.131909 0.595900 0.231 Uiso 1 1 calc R U . . .
C54_A:4 C 0.1500(5) 0.1201(6) 0.6462(3) 0.242(9) Uani 1 1 d D U . . .
H54A_A:4 H 0.173336 0.105088 0.650308 0.339 Uiso 1 1 calc R U . . .
H54B_A:4 H 0.135466 0.117248 0.664145 0.339 Uiso 1 1 calc R U . . .
H54C_A:4 H 0.158681 0.143880 0.645710 0.339 Uiso 1 1 calc R U . . .
C55_A:4 C 0.0987(5) 0.0779(3) 0.6077(3) 0.195(7) Uani 1 1 d D U . . .
H55A_A:4 H 0.086575 0.075354 0.583932 0.272 Uiso 1 1 calc R U . . .
H55B_A:4 H 0.077632 0.078683 0.620450 0.272 Uiso 1 1 calc R U . . .
H55C_A:4 H 0.116344 0.058510 0.615227 0.272 Uiso 1 1 calc R U . . .
N_A:4 N 0.2051(4) -0.0690(2) 0.3611(4) 0.253(7) Uani 1 1 d D U . . .
N1_A:4 N 0.2262(2) 0.1860(2) 0.46846(16) 0.0932(18) Uani 1 1 d . U . . .
N2_A:4 N 0.2776(2) 0.1962(2) 0.42099(17) 0.0988(19) Uani 1 1 d . U . . .
N3_A:4 N 0.2834(2) 0.1235(2) 0.41138(17) 0.0969(18) Uani 1 1 d . U . . .
N4_A:4 N 0.4480(3) 0.1838(3) 0.3119(3) 0.181(4) Uani 1 1 d D U . . .
N5_A:4 N 0.2008(3) 0.3882(2) 0.4326(3) 0.150(3) Uani 1 1 d D U . . .
N6_A:4 N 0.1229(3) 0.1111(2) 0.61327(18) 0.127(2) Uani 1 1 d D U . . .
N7_A:4 N 0.2331(2) 0.1115(2) 0.45775(19) 0.103(2) Uani 1 1 d . U . . .
C_A:5 C -0.0222(3) -0.1817(4) 0.4371(3) 0.167(4) Uani 1 1 d D U . . .
H0A_A:5 H -0.047758 -0.179129 0.443869 0.234 Uiso 1 1 calc R U . . .
H0B_A:5 H -0.000778 -0.184801 0.456938 0.234 Uiso 1 1 calc R U . . .
H0C_A:5 H -0.023449 -0.201602 0.422504 0.234 Uiso 1 1 calc R U . . .
C1_A:5 C 0.0175(4) -0.1599(5) 0.4001(4) 0.212(7) Uani 1 1 d D U . . .
H1A_A:5 H 0.009038 -0.181125 0.387949 0.297 Uiso 1 1 calc R U . . .
H1B_A:5 H 0.042581 -0.163791 0.416311 0.297 Uiso 1 1 calc R U . . .
H1C_A:5 H 0.021400 -0.142193 0.384274 0.297 Uiso 1 1 calc R U . . .
C2_A:5 C -0.0133(4) -0.1237(4) 0.4464(3) 0.188(5) Uani 1 1 d D U . . .
H2A_A:5 H -0.011980 -0.100287 0.438193 0.263 Uiso 1 1 calc R U . . .
H2B_A:5 H 0.010029 -0.128113 0.464333 0.263 Uiso 1 1 calc R U . . .
H2C_A:5 H -0.037692 -0.126450 0.454839 0.263 Uiso 1 1 calc R U . . .
C3_A:5 C -0.05698(17) -0.14851(19) 0.39582(16) 0.139(3) Uani 1 1 d DG U . . .
C4_A:5 C -0.0808(2) -0.11885(16) 0.39524(15) 0.130(3) Uani 1 1 d DG U . . .
H4_A:5 H -0.072709 -0.101357 0.411265 0.170 Uiso 1 1 calc R U . . .
C5_A:5 C -0.11673(18) -0.11534(15) 0.37073(16) 0.126(3) Uani 1 1 d DG U . . .
H5_A:5 H -0.132673 -0.095495 0.370342 0.164 Uiso 1 1 calc R U . . .
C6_A:5 C -0.12884(16) -0.14149(18) 0.34678(14) 0.109(3) Uani 1 1 d G U . . .
C7_A:5 C -0.1050(2) -0.17115(16) 0.34735(14) 0.111(3) Uani 1 1 d DG U . . .
H7_A:5 H -0.113108 -0.188644 0.331330 0.144 Uiso 1 1 calc R U . . .
C8_A:5 C -0.06908(19) -0.17466(16) 0.37187(17) 0.132(3) Uani 1 1 d DG U . . .
H8_A:5 H -0.053144 -0.194507 0.372252 0.172 Uiso 1 1 calc R U . . .
C9_A:5 C -0.1683(3) -0.1366(2) 0.3170(2) 0.099(2) Uani 1 1 d . U . . .
C10_A:5 C -0.2005(3) -0.1598(3) 0.3181(2) 0.106(3) Uani 1 1 d . U . . .
C11_A:5 C -0.2039(3) -0.1840(3) 0.3428(3) 0.121(3) Uani 1 1 d . U . . .
H11_A:5 H -0.183549 -0.188398 0.362009 0.157 Uiso 1 1 calc R U . . .
C12_A:5 C -0.2402(3) -0.2006(3) 0.3359(2) 0.113(3) Uani 1 1 d . U . . .
H12_A:5 H -0.250057 -0.217581 0.348458 0.147 Uiso 1 1 calc R U . . .
C13_A:5 C -0.2608(3) -0.1841(2) 0.3019(2) 0.096(2) Uani 1 1 d . U . . .
C14_A:5 C -0.3008(3) -0.1919(3) 0.2839(2) 0.115(3) Uani 1 1 d . U . . .
C15_A:5 C -0.3195(3) -0.1768(3) 0.2543(2) 0.112(3) Uani 1 1 d . U . . .
C16_A:5 C -0.3614(3) -0.1846(3) 0.2356(3) 0.136(4) Uani 1 1 d . U . . .
H16_A:5 H -0.378217 -0.201850 0.241244 0.177 Uiso 1 1 calc R U . . .
C17_A:5 C -0.3707(3) -0.1638(3) 0.2104(3) 0.116(3) Uani 1 1 d . U . . .
H17_A:5 H -0.395935 -0.162471 0.195375 0.151 Uiso 1 1 calc R U . . .
C18_A:5 C -0.3366(3) -0.1432(3) 0.2089(2) 0.110(3) Uani 1 1 d . U . . .
C19_A:5 C -0.3342(3) -0.1191(3) 0.1813(2) 0.114(3) Uani 1 1 d . U . . .
C20_A:5 C -0.3011(3) -0.0994(3) 0.1808(2) 0.110(3) Uani 1 1 d . U . . .
C21_A:5 C -0.2965(3) -0.0717(3) 0.1556(2) 0.118(3) Uani 1 1 d . U . . .
H21_A:5 H -0.314649 -0.066308 0.135337 0.154 Uiso 1 1 calc R U . . .
C22_A:5 C -0.2596(3) -0.0561(3) 0.1687(2) 0.108(3) Uani 1 1 d . U . . .
H22_A:5 H -0.250168 -0.036637 0.159079 0.140 Uiso 1 1 calc R U . . .
C23_A:5 C -0.2384(3) -0.0719(3) 0.1971(2) 0.113(3) Uani 1 1 d . U . . .
C24_A:5 C -0.2002(3) -0.0646(2) 0.2156(2) 0.106(2) Uani 1 1 d . U . . .
C25_A:5 C -0.1792(3) -0.0823(3) 0.2466(2) 0.101(2) Uani 1 1 d . U . . .
C26_A:5 C -0.1379(3) -0.0741(3) 0.2609(2) 0.106(3) Uani 1 1 d . U . . .
H26_A:5 H -0.120465 -0.060009 0.251756 0.137 Uiso 1 1 calc R U . . .
C27_A:5 C -0.1293(3) -0.0919(3) 0.2918(2) 0.122(3) Uani 1 1 d . U . . .
H27_A:5 H -0.105353 -0.090914 0.308473 0.159 Uiso 1 1 calc R U . . .
C28_A:5 C -0.1656(3) -0.1126(3) 0.2929(2) 0.111(3) Uani 1 1 d . U . . .
C29_A:5 C -0.17707(19) -0.03655(14) 0.20174(15) 0.103(2) Uani 1 1 d G U . . .
C30_A:5 C -0.17623(18) -0.00328(17) 0.21547(13) 0.112(3) Uani 1 1 d G U . . .
H30_A:5 H -0.188047 0.000873 0.233955 0.146 Uiso 1 1 calc R U . . .
C31_A:5 C -0.15773(19) 0.02379(13) 0.20157(15) 0.100(2) Uani 1 1 d G U . . .
H31_A:5 H -0.157164 0.046050 0.210752 0.130 Uiso 1 1 calc R U . . .
C32_A:5 C -0.14006(18) 0.01759(14) 0.17394(15) 0.106(2) Uani 1 1 d DG U . . .
C33_A:5 C -0.14091(19) -0.01568(16) 0.16021(13) 0.112(3) Uani 1 1 d G U . . .
H33_A:5 H -0.129088 -0.019830 0.141728 0.146 Uiso 1 1 calc R U . . .
C34_A:5 C -0.1594(2) -0.04275(12) 0.17411(16) 0.116(3) Uani 1 1 d G U . . .
H34_A:5 H -0.159971 -0.065008 0.164930 0.151 Uiso 1 1 calc R U . . .
C35_A:5 C -0.1172(3) 0.0789(2) 0.1745(2) 0.113(3) Uani 1 1 d D U . . .
H35A_A:5 H -0.143477 0.087945 0.175521 0.158 Uiso 1 1 calc R U . . .
H35B_A:5 H -0.103418 0.095090 0.162697 0.158 Uiso 1 1 calc R U . . .
H35C_A:5 H -0.101379 0.075386 0.197150 0.158 Uiso 1 1 calc R U . . .
C36_A:5 C -0.0793(3) 0.0365(3) 0.1530(2) 0.115(3) Uani 1 1 d D U . . .
H36A_A:5 H -0.062757 0.032410 0.175259 0.161 Uiso 1 1 calc R U . . .
H36B_A:5 H -0.068360 0.055639 0.142531 0.161 Uiso 1 1 calc R U . . .
H36C_A:5 H -0.079596 0.015991 0.139277 0.161 Uiso 1 1 calc R U . . .
C37_A:5 C -0.1490(3) 0.0505(3) 0.12112(18) 0.104(3) Uani 1 1 d D U . . .
H37A_A:5 H -0.152666 0.028836 0.109021 0.145 Uiso 1 1 calc R U . . .
H37B_A:5 H -0.136390 0.067058 0.108748 0.145 Uiso 1 1 calc R U . . .
H37C_A:5 H -0.175014 0.059285 0.123424 0.145 Uiso 1 1 calc R U . . .
C38_A:5 C -0.37008(16) -0.11585(19) 0.15483(15) 0.114(3) Uani 1 1 d G U . . .
C39_A:5 C -0.38017(19) -0.14208(16) 0.13066(18) 0.124(3) Uani 1 1 d G U . . .
H39_A:5 H -0.363999 -0.161903 0.132081 0.161 Uiso 1 1 calc R U . . .
C40_A:5 C -0.4144(2) -0.13870(17) 0.10438(15) 0.145(4) Uani 1 1 d G U . . .
H40_A:5 H -0.421180 -0.156248 0.088215 0.189 Uiso 1 1 calc R U . . .
C41_A:5 C -0.43860(16) -0.10908(19) 0.10226(14) 0.111(3) Uani 1 1 d DG U . . .
C42_A:5 C -0.42852(18) -0.08284(15) 0.12643(18) 0.123(3) Uani 1 1 d G U . . .
H42_A:5 H -0.444690 -0.063026 0.125008 0.160 Uiso 1 1 calc R U . . .
C43_A:5 C -0.3943(2) -0.08623(16) 0.15271(15) 0.129(3) Uani 1 1 d G U . . .
H43_A:5 H -0.387508 -0.068679 0.168875 0.168 Uiso 1 1 calc R U . . .
C44_A:5 C -0.4858(4) -0.1345(3) 0.0517(3) 0.159(4) Uani 1 1 d D U . . .
H44A_A:5 H -0.461394 -0.139424 0.043813 0.222 Uiso 1 1 calc R U . . .
H44B_A:5 H -0.507291 -0.128476 0.032731 0.222 Uiso 1 1 calc R U . . .
H44C_A:5 H -0.493489 -0.154723 0.062871 0.222 Uiso 1 1 calc R U . . .
C45_A:5 C -0.4791(4) -0.0710(3) 0.0566(3) 0.150(4) Uani 1 1 d D U . . .
H45A_A:5 H -0.480150 -0.051631 0.071470 0.210 Uiso 1 1 calc R U . . .
H45B_A:5 H -0.502800 -0.070637 0.038239 0.210 Uiso 1 1 calc R U . . .
H45C_A:5 H -0.455061 -0.069258 0.047458 0.210 Uiso 1 1 calc R U . . .
C46_A:5 C -0.5136(3) -0.1062(4) 0.0946(3) 0.141(4) Uani 1 1 d D U . . .
H46A_A:5 H -0.509206 -0.124787 0.110898 0.197 Uiso 1 1 calc R U . . .
H46B_A:5 H -0.538600 -0.110130 0.078215 0.197 Uiso 1 1 calc R U . . .
H46C_A:5 H -0.515290 -0.084495 0.106068 0.197 Uiso 1 1 calc R U . . .
C47_A:5 C -0.32290(18) -0.22054(15) 0.29828(15) 0.107(3) Uani 1 1 d G U . . .
C48_A:5 C -0.32456(18) -0.25403(17) 0.28497(13) 0.112(3) Uani 1 1 d G U . . .
H48_A:5 H -0.313187 -0.258707 0.266339 0.145 Uiso 1 1 calc R U . . .
C49_A:5 C -0.3432(2) -0.28054(13) 0.29950(15) 0.110(3) Uani 1 1 d G U . . .
H49_A:5 H -0.344342 -0.302951 0.290595 0.143 Uiso 1 1 calc R U . . .
C50_A:5 C -0.36023(18) -0.27356(14) 0.32734(14) 0.102(2) Uani 1 1 d DG U . . .
C51_A:5 C -0.35856(19) -0.24006(17) 0.34065(13) 0.119(3) Uani 1 1 d G U . . .
H51_A:5 H -0.369940 -0.235387 0.359281 0.155 Uiso 1 1 calc R U . . .
C52_A:5 C -0.3399(2) -0.21355(13) 0.32612(15) 0.115(3) Uani 1 1 d G U . . .
H52_A:5 H -0.338785 -0.191142 0.335026 0.150 Uiso 1 1 calc R U . . .
C53_A:5 C -0.4197(3) -0.2922(3) 0.3476(2) 0.117(3) Uani 1 1 d D U . . .
H53A_A:5 H -0.417637 -0.270934 0.360448 0.163 Uiso 1 1 calc R U . . .
H53B_A:5 H -0.431187 -0.310049 0.359251 0.163 Uiso 1 1 calc R U . . .
H53C_A:5 H -0.436855 -0.288486 0.325464 0.163 Uiso 1 1 calc R U . . .
C54_A:5 C -0.3497(3) -0.3091(3) 0.3779(2) 0.116(3) Uani 1 1 d D U . . .
H54A_A:5 H -0.323153 -0.315335 0.374682 0.162 Uiso 1 1 calc R U . . .
H54B_A:5 H -0.360186 -0.327536 0.389636 0.162 Uiso 1 1 calc R U . . .
H54C_A:5 H -0.347754 -0.288135 0.391217 0.162 Uiso 1 1 calc R U . . .
C55_A:5 C -0.3773(3) -0.3363(2) 0.3244(2) 0.119(3) Uani 1 1 d D U . . .
H55A_A:5 H -0.391756 -0.333056 0.301215 0.167 Uiso 1 1 calc R U . . .
H55B_A:5 H -0.390200 -0.354442 0.334660 0.167 Uiso 1 1 calc R U . . .
H55C_A:5 H -0.349632 -0.342754 0.324744 0.167 Uiso 1 1 calc R U . . .
N_A:5 N -0.0138(3) -0.1488(3) 0.4178(3) 0.183(4) Uani 1 1 d D U . . .
N1_A:5 N -0.3047(2) -0.1518(2) 0.23697(18) 0.106(2) Uani 1 1 d . U . . .
N2_A:5 N -0.2640(2) -0.09827(19) 0.20584(17) 0.100(2) Uani 1 1 d . U . . .
N3_A:5 N -0.1953(2) -0.1064(2) 0.26469(18) 0.102(2) Uani 1 1 d . U . . .
N4_A:5 N -0.1222(2) 0.04499(17) 0.15591(16) 0.105(2) Uani 1 1 d D U . . .
N5_A:5 N -0.47812(19) -0.10477(17) 0.07633(16) 0.105(2) Uani 1 1 d D U . . .
N6_A:5 N -0.3779(2) -0.30312(19) 0.34378(15) 0.103(2) Uani 1 1 d D U . . .
N7_A:5 N -0.2358(2) -0.1595(2) 0.2944(2) 0.117(3) Uani 1 1 d . U . . .
C_A:6 C -0.6790(5) -0.0373(6) -0.4021(6) 0.354(15) Uani 1 1 d D U . . .
H0A_A:6 H -0.678640 -0.018073 -0.417308 0.496 Uiso 1 1 calc R U . . .
H0B_A:6 H -0.694718 -0.031151 -0.385729 0.496 Uiso 1 1 calc R U . . .
H0C_A:6 H -0.690881 -0.057218 -0.414849 0.496 Uiso 1 1 calc R U . . .
C1_A:6 C -0.6089(6) -0.0495(5) -0.4097(4) 0.241(7) Uani 1 1 d D U . . .
H1A_A:6 H -0.585132 -0.062984 -0.400039 0.338 Uiso 1 1 calc R U . . .
H1B_A:6 H -0.600671 -0.026836 -0.415769 0.338 Uiso 1 1 calc R U . . .
H1C_A:6 H -0.623973 -0.060986 -0.429700 0.338 Uiso 1 1 calc R U . . .
C2_A:6 C -0.6337(8) -0.0807(4) -0.3683(5) 0.276(10) Uani 1 1 d D U . . .
H2A_A:6 H -0.605877 -0.086394 -0.358276 0.387 Uiso 1 1 calc R U . . .
H2B_A:6 H -0.644578 -0.097512 -0.385534 0.387 Uiso 1 1 calc R U . . .
H2C_A:6 H -0.649417 -0.080935 -0.351028 0.387 Uiso 1 1 calc R U . . .
C3_A:6 C -0.6206(2) -0.01709(17) -0.35920(19) 0.160(4) Uani 1 1 d DG U . . .
C4_A:6 C -0.5843(2) -0.02169(16) -0.3354(2) 0.157(4) Uani 1 1 d DG U . . .
H4_A:6 H -0.570993 -0.043066 -0.333690 0.204 Uiso 1 1 calc R U . . .
C5_A:6 C -0.56779(19) 0.00565(19) -0.31422(17) 0.164(5) Uani 1 1 d DG U . . .
H5_A:6 H -0.543472 0.002567 -0.298306 0.213 Uiso 1 1 calc R U . . .
C6_A:6 C -0.5877(2) 0.03759(16) -0.31681(15) 0.116(3) Uani 1 1 d G U . . .
C7_A:6 C -0.6240(2) 0.04220(16) -0.34059(17) 0.136(3) Uani 1 1 d DG U . . .
H7_A:6 H -0.637295 0.063568 -0.342320 0.177 Uiso 1 1 calc R U . . .
C8_A:6 C -0.64050(18) 0.01486(19) -0.36179(17) 0.143(4) Uani 1 1 d DG U . . .
H8_A:6 H -0.664818 0.017936 -0.377704 0.185 Uiso 1 1 calc R U . . .
C9_A:6 C -0.5698(4) 0.0687(3) -0.2945(3) 0.120(3) Uani 1 1 d . U . . .
C10_A:6 C -0.5931(4) 0.0822(3) -0.2738(3) 0.123(3) Uani 1 1 d . U . . .
C11_A:6 C -0.6230(4) 0.0615(4) -0.2617(3) 0.131(3) Uani 1 1 d . U . . .
H11_A:6 H -0.630154 0.038853 -0.268734 0.170 Uiso 1 1 calc R U . . .
C12_A:6 C -0.6376(4) 0.0778(3) -0.2410(3) 0.142(3) Uani 1 1 d . U . . .
H12_A:6 H -0.657540 0.070363 -0.229806 0.184 Uiso 1 1 calc R U . . .
C13_A:6 C -0.6160(3) 0.1128(4) -0.2376(3) 0.125(3) Uani 1 1 d . U . . .
C14_A:6 C -0.6239(4) 0.1411(4) -0.2198(3) 0.134(3) Uani 1 1 d . U . . .
C15_A:6 C -0.6040(4) 0.1751(4) -0.2190(3) 0.124(3) Uani 1 1 d . U . . .
C16_A:6 C -0.6179(3) 0.2094(3) -0.2048(3) 0.132(3) Uani 1 1 d . U . . .
H16_A:6 H -0.638018 0.211925 -0.192340 0.172 Uiso 1 1 calc R U . . .
C17_A:6 C -0.5958(3) 0.2337(3) -0.2136(3) 0.129(3) Uani 1 1 d . U . . .
H17_A:6 H -0.598378 0.257229 -0.208868 0.167 Uiso 1 1 calc R U . . .
C18_A:6 C -0.5679(4) 0.2204(3) -0.2310(3) 0.125(3) Uani 1 1 d . U . . .
C19_A:6 C -0.5374(3) 0.2379(3) -0.2457(2) 0.114(2) Uani 1 1 d . U . . .
C20_A:6 C -0.5113(3) 0.2210(3) -0.2614(2) 0.116(3) Uani 1 1 d . U . . .
C21_A:6 C -0.4786(3) 0.2405(3) -0.2742(2) 0.114(3) Uani 1 1 d . U . . .
H21_A:6 H -0.474201 0.264383 -0.273380 0.148 Uiso 1 1 calc R U . . .
C22_A:6 C -0.4580(3) 0.2175(3) -0.2863(3) 0.121(3) Uani 1 1 d . U . . .
H22_A:6 H -0.435282 0.221448 -0.295497 0.157 Uiso 1 1 calc R U . . .
C23_A:6 C -0.4775(3) 0.1828(3) -0.2829(2) 0.110(3) Uani 1 1 d . U . . .
C24_A:6 C -0.4652(3) 0.1522(3) -0.2971(2) 0.112(2) Uani 1 1 d . U . . .
C25_A:6 C -0.4850(3) 0.1198(3) -0.3010(3) 0.118(3) Uani 1 1 d . U . . .
C26_A:6 C -0.4747(3) 0.0896(3) -0.3183(3) 0.120(3) Uani 1 1 d . U . . .
H26_A:6 H -0.451067 0.086451 -0.326485 0.156 Uiso 1 1 calc R U . . .
C27_A:6 C -0.5047(3) 0.0674(3) -0.3205(3) 0.124(3) Uani 1 1 d . U . . .
H27_A:6 H -0.507615 0.046099 -0.331862 0.161 Uiso 1 1 calc R U . . .
C28_A:6 C -0.5341(4) 0.0837(3) -0.3004(3) 0.120(3) Uani 1 1 d . U . . .
C29_A:6 C -0.42307(17) 0.1511(2) -0.30701(18) 0.129(3) Uani 1 1 d G U . . .
C30_A:6 C -0.3870(2) 0.1521(2) -0.28242(13) 0.121(3) Uani 1 1 d G U . . .
H30_A:6 H -0.387548 0.150128 -0.259489 0.157 Uiso 1 1 calc R U . . .
C31_A:6 C -0.34996(17) 0.1560(2) -0.29210(16) 0.126(3) Uani 1 1 d G U . . .
H31_A:6 H -0.325796 0.156638 -0.275643 0.163 Uiso 1 1 calc R U . . .
C32_A:6 C -0.34908(18) 0.1589(2) -0.32636(18) 0.121(3) Uani 1 1 d DG U . . .
C33_A:6 C -0.3852(2) 0.1579(2) -0.35095(13) 0.150(4) Uani 1 1 d G U . . .
H33_A:6 H -0.384598 0.159827 -0.373881 0.195 Uiso 1 1 calc R U . . .
C34_A:6 C -0.42219(18) 0.1540(2) -0.34128(16) 0.125(3) Uani 1 1 d G U . . .
H34_A:6 H -0.446351 0.153318 -0.357727 0.163 Uiso 1 1 calc R U . . .
C35_A:6 C -0.3058(4) 0.1367(4) -0.3616(5) 0.240(8) Uani 1 1 d D U . . .
H35A_A:6 H -0.301147 0.115008 -0.349571 0.336 Uiso 1 1 calc R U . . .
H35B_A:6 H -0.283494 0.141515 -0.372257 0.336 Uiso 1 1 calc R U . . .
H35C_A:6 H -0.330636 0.135303 -0.378684 0.336 Uiso 1 1 calc R U . . .
C36_A:6 C -0.3104(7) 0.2014(5) -0.3532(7) 0.287(12) Uani 1 1 d D U . . .
H36A_A:6 H -0.306860 0.218800 -0.335737 0.401 Uiso 1 1 calc R U . . .
H36B_A:6 H -0.336177 0.204701 -0.368726 0.401 Uiso 1 1 calc R U . . .
H36C_A:6 H -0.288870 0.203233 -0.365361 0.401 Uiso 1 1 calc R U . . .
C37_A:6 C -0.2729(4) 0.1578(8) -0.3091(4) 0.290(12) Uani 1 1 d D U . . .
H37A_A:6 H -0.272364 0.173615 -0.290574 0.406 Uiso 1 1 calc R U . . .
H37B_A:6 H -0.248479 0.160483 -0.317562 0.406 Uiso 1 1 calc R U . . .
H37C_A:6 H -0.274523 0.134298 -0.301269 0.406 Uiso 1 1 calc R U . . .
C38_A:6 C -0.53717(19) 0.27690(14) -0.24132(17) 0.108(2) Uani 1 1 d G U . . .
C39_A:6 C -0.54860(19) 0.29842(19) -0.26956(13) 0.128(3) Uani 1 1 d G U . . .
H39_A:6 H -0.558023 0.288773 -0.291025 0.166 Uiso 1 1 calc R U . . .
C40_A:6 C -0.5460(2) 0.33437(18) -0.26571(16) 0.132(3) Uani 1 1 d G U . . .
H40_A:6 H -0.553598 0.348766 -0.284600 0.172 Uiso 1 1 calc R U . . .
C41_A:6 C -0.5319(2) 0.34879(14) -0.2336(2) 0.136(3) Uani 1 1 d DG U . . .
C42_A:6 C -0.5204(2) 0.32727(18) -0.20538(14) 0.144(4) Uani 1 1 d G U . . .
H42_A:6 H -0.511018 0.336918 -0.183906 0.187 Uiso 1 1 calc R U . . .
C43_A:6 C -0.5231(2) 0.29132(17) -0.20923(14) 0.124(3) Uani 1 1 d G U . . .
H43_A:6 H -0.515444 0.276925 -0.190331 0.161 Uiso 1 1 calc R U . . .
C44_A:6 C -0.5710(3) 0.4015(3) -0.2433(3) 0.127(3) Uani 1 1 d D U . . .
H44A_A:6 H -0.581574 0.393779 -0.266236 0.178 Uiso 1 1 calc R U . . .
H44B_A:6 H -0.570403 0.426499 -0.242772 0.178 Uiso 1 1 calc R U . . .
H44C_A:6 H -0.588171 0.393145 -0.228849 0.178 Uiso 1 1 calc R U . . .
C45_A:6 C -0.5015(3) 0.4012(3) -0.2539(3) 0.152(4) Uani 1 1 d D U . . .
H45A_A:6 H -0.474077 0.393135 -0.245703 0.212 Uiso 1 1 calc R U . . .
H45B_A:6 H -0.501882 0.426157 -0.253909 0.212 Uiso 1 1 calc R U . . .
H45C_A:6 H -0.511528 0.392804 -0.276695 0.212 Uiso 1 1 calc R U . . .
C46_A:6 C -0.5152(4) 0.3992(3) -0.1949(3) 0.160(4) Uani 1 1 d D U . . .
H46A_A:6 H -0.535487 0.392814 -0.182514 0.223 Uiso 1 1 calc R U . . .
H46B_A:6 H -0.511701 0.423983 -0.194203 0.223 Uiso 1 1 calc R U . . .
H46C_A:6 H -0.489797 0.388179 -0.184692 0.223 Uiso 1 1 calc R U . . .
C47_A:6 C -0.6558(2) 0.1397(3) -0.19727(17) 0.145(4) Uani 1 1 d G U . . .
C48_A:6 C -0.6958(3) 0.1300(2) -0.21111(15) 0.141(3) Uani 1 1 d G U . . .
H48_A:6 H -0.704539 0.127287 -0.234534 0.183 Uiso 1 1 calc R U . . .
C49_A:6 C -0.7228(2) 0.1243(3) -0.1899(2) 0.164(4) Uani 1 1 d G U . . .
H49_A:6 H -0.749572 0.117844 -0.199190 0.213 Uiso 1 1 calc R U . . .
C50_A:6 C -0.7098(3) 0.1284(3) -0.1549(2) 0.193(6) Uani 1 1 d DG U . . .
C51_A:6 C -0.6698(3) 0.1381(3) -0.14108(14) 0.193(6) Uani 1 1 d G U . . .
H51_A:6 H -0.661077 0.140815 -0.117656 0.251 Uiso 1 1 calc R U . . .
C52_A:6 C -0.6428(2) 0.1438(3) -0.16226(18) 0.161(5) Uani 1 1 d G U . . .
H52_A:6 H -0.616044 0.150258 -0.152999 0.209 Uiso 1 1 calc R U . . .
C53_A:6 C -0.7179(6) 0.1287(5) -0.0946(3) 0.232(7) Uani 1 1 d D U . . .
H53A_A:6 H -0.694495 0.114080 -0.087562 0.325 Uiso 1 1 calc R U . . .
H53B_A:6 H -0.737261 0.124021 -0.080795 0.325 Uiso 1 1 calc R U . . .
H53C_A:6 H -0.709788 0.152699 -0.092125 0.325 Uiso 1 1 calc R U . . .
C54_A:6 C -0.7504(6) 0.0853(5) -0.1384(5) 0.233(6) Uani 1 1 d D U . . .
H54A_A:6 H -0.778115 0.085111 -0.151162 0.326 Uiso 1 1 calc R U . . .
H54B_A:6 H -0.748667 0.072880 -0.117439 0.326 Uiso 1 1 calc R U . . .
H54C_A:6 H -0.733243 0.074290 -0.151488 0.326 Uiso 1 1 calc R U . . .
C55_A:6 C -0.7745(5) 0.1427(5) -0.1440(4) 0.229(7) Uani 1 1 d D U . . .
H55A_A:6 H -0.767713 0.166990 -0.142033 0.321 Uiso 1 1 calc R U . . .
H55B_A:6 H -0.794453 0.137606 -0.130905 0.321 Uiso 1 1 calc R U . . .
H55C_A:6 H -0.785321 0.137056 -0.167487 0.321 Uiso 1 1 calc R U . . .
N_A:6 N -0.6356(4) -0.0458(2) -0.3837(3) 0.200(5) Uani 1 1 d D U . . .
N1_A:6 N -0.5758(3) 0.1823(3) -0.2360(2) 0.122(2) Uani 1 1 d . U . . .
N2_A:6 N -0.5087(2) 0.1873(2) -0.2686(2) 0.114(2) Uani 1 1 d . U . . .
N3_A:6 N -0.5204(2) 0.1144(2) -0.2905(2) 0.115(2) Uani 1 1 d . U . . .
N4_A:6 N -0.3093(3) 0.1654(3) -0.3371(2) 0.153(3) Uani 1 1 d D U . . .
N5_A:6 N -0.5284(3) 0.3876(2) -0.2309(2) 0.145(3) Uani 1 1 d D U . . .
N6_A:6 N -0.7370(4) 0.1215(5) -0.1310(3) 0.220(6) Uani 1 1 d D U . . .
N7_A:6 N -0.5902(3) 0.1115(3) -0.2594(2) 0.127(2) Uani 1 1 d . U . . .
O2_B:1 O 0.1599(2) 0.0852(2) 0.32934(17) 0.131(2) Uani 1 1 d . U . . .
O27_B:1 O 0.1083(5) -0.0809(4) 0.4041(4) 0.265(6) Uani 1 1 d . U . . .
C38_B:1 C 0.0695(3) 0.2524(3) 0.2084(3) 0.117(3) Uani 1 1 d . U . . .
O_B:1 O 0.0905(2) 0.1267(2) 0.40384(16) 0.124(2) Uani 1 1 d . U . . .
C49_B:1 C -0.0111(3) 0.1769(3) 0.2980(2) 0.122(3) Uani 1 1 d . U . . .
H49A_B:1 H 0.014234 0.164470 0.299229 0.158 Uiso 1 1 calc R U . . .
H49B_B:1 H -0.032339 0.164360 0.282407 0.158 Uiso 1 1 calc R U . . .
C24_B:1 C 0.3153(4) 0.0994(4) 0.2625(4) 0.158(4) Uani 1 1 d . U . . .
C18_B:1 C 0.2003(4) 0.0262(4) 0.2735(3) 0.155(4) Uani 1 1 d . U . . .
H18_B:1 H 0.224064 0.023119 0.265500 0.202 Uiso 1 1 calc R U . . .
O18_B:1 O 0.1089(2) 0.2061(2) 0.23350(17) 0.139(2) Uani 1 1 d . U . . .
O14_B:1 O -0.1244(3) 0.1724(4) 0.4030(3) 0.206(4) Uani 1 1 d . U . . .
C52_B:1 C 0.0033(4) 0.1790(4) 0.3950(3) 0.146(4) Uani 1 1 d . U . . .
C17_B:1 C 0.1674(4) 0.0039(3) 0.2632(3) 0.128(3) Uani 1 1 d . U . . .
C6_B:1 C 0.0716(4) 0.1171(3) 0.4293(3) 0.126(3) Uani 1 1 d . U . . .
C47_B:1 C -0.0395(4) 0.2702(4) 0.2663(3) 0.141(3) Uani 1 1 d . U . . .
C33_B:1 C 0.2248(4) 0.1969(3) 0.1535(3) 0.134(3) Uani 1 1 d . U . . .
C12_B:1 C 0.0896(3) 0.0266(3) 0.3431(3) 0.124(3) Uani 1 1 d . U . . .
C16_B:1 C 0.1316(4) 0.0096(3) 0.2706(3) 0.130(3) Uani 1 1 d . U . . .
H16_B:1 H 0.109378 -0.003801 0.260145 0.169 Uiso 1 1 calc R U . . .
C1_B:1 C 0.0444(4) 0.1379(4) 0.4411(3) 0.142(3) Uani 1 1 d . U . . .
C22_B:1 C 0.2566(3) 0.0930(4) 0.2895(3) 0.127(3) Uani 1 1 d . U . . .
O16_B:1 O 0.0500(2) 0.1693(2) 0.35776(16) 0.127(2) Uani 1 1 d . U . . .
C21_B:1 C 0.2354(3) 0.0720(4) 0.3121(3) 0.140(4) Uani 1 1 d . U . . .
H21A_B:1 H 0.254685 0.054860 0.323867 0.181 Uiso 1 1 calc R U . . .
H21B_B:1 H 0.229150 0.087490 0.329253 0.181 Uiso 1 1 calc R U . . .
S1_B:1 S 0.02428(16) 0.27818(11) 0.10947(9) 0.1733(15) Uani 1 1 d . U . . .
C15_B:1 C 0.1262(3) 0.0369(3) 0.2950(2) 0.114(3) Uani 1 1 d . U . . .
C5_B:1 C 0.0841(4) 0.0808(4) 0.4442(3) 0.147(3) Uani 1 1 d . U . . .
C43_B:1 C 0.0293(4) 0.2559(3) 0.2565(2) 0.129(3) Uani 1 1 d . U . . .
C7_B:1 C 0.1135(4) 0.0590(4) 0.4360(3) 0.151(4) Uani 1 1 d . U . . .
H7A_B:1 H 0.123648 0.043859 0.455212 0.197 Uiso 1 1 calc R U . . .
H7B_B:1 H 0.136150 0.073249 0.432594 0.197 Uiso 1 1 calc R U . . .
C50_B:1 C -0.0211(4) 0.1767(3) 0.3331(3) 0.122(3) Uani 1 1 d . U . . .
C41_B:1 C 0.0771(3) 0.2278(3) 0.1438(3) 0.126(3) Uani 1 1 d . U . . .
H41_B:1 H 0.079813 0.220544 0.122344 0.164 Uiso 1 1 calc R U . . .
C39_B:1 C 0.0483(3) 0.2704(3) 0.1791(3) 0.127(3) Uani 1 1 d . U . . .
H39_B:1 H 0.032997 0.289974 0.181682 0.165 Uiso 1 1 calc R U . . .
C14_B:1 C 0.0867(3) 0.0415(3) 0.3078(2) 0.127(3) Uani 1 1 d . U . . .
H14A_B:1 H 0.080272 0.066092 0.308028 0.166 Uiso 1 1 calc R U . . .
H14B_B:1 H 0.064613 0.030093 0.292001 0.166 Uiso 1 1 calc R U . . .
C32_B:1 C 0.1840(4) 0.1908(3) 0.1487(3) 0.137(4) Uani 1 1 d . U . . .
H32_B:1 H 0.168432 0.189262 0.126603 0.178 Uiso 1 1 calc R U . . .
C53_B:1 C -0.0344(4) 0.1839(4) 0.3987(3) 0.146(4) Uani 1 1 d . U . . .
H53_B:1 H -0.039181 0.185036 0.420614 0.190 Uiso 1 1 calc R U . . .
O28_B:1 O 0.0617(5) -0.0680(3) 0.4185(3) 0.250(6) Uani 1 1 d . U . . .
O20_B:1 O 0.3402(5) 0.0665(8) 0.2119(5) 0.385(12) Uani 1 1 d . U . . .
C8_B:1 C 0.0992(5) 0.0362(4) 0.4040(3) 0.155(4) Uani 1 1 d . U . . .
O7_B:1 O 0.0480(4) 0.2704(3) 0.0819(2) 0.221(4) Uani 1 1 d . U . . .
O15_B:1 O -0.1141(4) 0.2331(4) 0.3865(4) 0.247(5) Uani 1 1 d . U . . .
O17_B:1 O 0.0554(2) 0.19668(19) 0.27202(16) 0.121(2) Uani 1 1 d . U . . .
O1_B:1 O 0.1061(2) 0.0808(2) 0.36630(15) 0.128(2) Uani 1 1 d . U . . .
O29_B:1 O -0.0340(4) 0.0876(8) 0.4953(4) 0.430(14) Uani 1 1 d . U . . .
C34_B:1 C 0.2522(4) 0.1918(4) 0.1868(3) 0.145(4) Uani 1 1 d . U . . .
H34_B:1 H 0.280438 0.192754 0.189832 0.189 Uiso 1 1 calc R U . . .
O24_B:1 O 0.2040(5) -0.0199(4) 0.2180(5) 0.282(7) Uani 1 1 d . U . . .
S6_B:1 S 0.06940(13) -0.06446(10) 0.38600(13) 0.1656(13) Uani 1 1 d . U . . .
C3_B:1 C 0.0328(5) 0.0936(5) 0.4798(4) 0.168(5) Uani 1 1 d . U . . .
C37_B:1 C 0.0923(4) 0.2232(3) 0.2045(3) 0.123(3) Uani 1 1 d . U . . .
S7_B:1 S 0.00686(17) 0.0793(2) 0.51066(11) 0.228(3) Uani 1 1 d . U . . .
S2_B:1 S -0.07724(17) 0.29946(15) 0.26596(15) 0.1973(17) Uani 1 1 d . U . . .
S5_B:1 S 0.16890(17) -0.02708(12) 0.23022(13) 0.1801(15) Uani 1 1 d . U . . .
C55_B:1 C -0.0589(4) 0.1836(3) 0.3398(3) 0.123(3) Uani 1 1 d . U . . .
H55_B:1 H -0.080205 0.185566 0.320784 0.160 Uiso 1 1 calc R U . . .
C46_B:1 C -0.0399(4) 0.2391(4) 0.2821(3) 0.143(3) Uani 1 1 d . U . . .
H46_B:1 H -0.061372 0.234256 0.292565 0.186 Uiso 1 1 calc R U . . .
C42_B:1 C 0.0651(4) 0.2658(3) 0.2432(3) 0.136(3) Uani 1 1 d . U . . .
H42A_B:1 H 0.089098 0.258347 0.259744 0.177 Uiso 1 1 calc R U . . .
H42B_B:1 H 0.065904 0.291012 0.242473 0.177 Uiso 1 1 calc R U . . .
O31_B:1 O 0.0189(4) 0.1018(5) 0.5396(3) 0.260(6) Uani 1 1 d . U . . .
O30_B:1 O 0.0165(8) 0.0483(6) 0.5204(5) 0.400(12) Uani 1 1 d . U . . .
C2_B:1 C 0.0236(4) 0.1254(4) 0.4661(3) 0.152(4) Uani 1 1 d . U . . .
H2_B:1 H 0.003896 0.139012 0.472915 0.198 Uiso 1 1 calc R U . . .
O26_B:1 O 0.0526(6) -0.0788(3) 0.3572(3) 0.323(11) Uani 1 1 d . U . . .
S4_B:1 S 0.3558(2) 0.0775(2) 0.24774(18) 0.234(2) Uani 1 1 d . U . . .
C11_B:1 C 0.0783(3) -0.0085(3) 0.3463(3) 0.127(3) Uani 1 1 d . U . . .
H11_B:1 H 0.069854 -0.022736 0.327339 0.165 Uiso 1 1 calc R U . . .
C51_B:1 C 0.0105(4) 0.1753(3) 0.3639(3) 0.128(3) Uani 1 1 d . U . . .
O21_B:1 O 0.3879(5) 0.1045(5) 0.2521(5) 0.331(10) Uani 1 1 d . U . . .
O22_B:1 O 0.3611(7) 0.0447(7) 0.2686(8) 0.445(16) Uani 1 1 d . U . . .
C54_B:1 C -0.0687(4) 0.1876(4) 0.3698(3) 0.146(4) Uani 1 1 d . U . . .
O8_B:1 O -0.0146(4) 0.2669(3) 0.1050(3) 0.234(5) Uani 1 1 d . U . . .
O6_B:1 O 0.2222(3) 0.1950(3) 0.0870(2) 0.167(3) Uani 1 1 d . U . . .
S_B:1 S 0.25235(15) 0.19647(16) 0.11889(11) 0.1747(15) Uani 1 1 d . U . . .
C4_B:1 C 0.0590(4) 0.0704(5) 0.4680(3) 0.161(4) Uani 1 1 d . U . . .
H4_B:1 H 0.060455 0.047459 0.475673 0.210 Uiso 1 1 calc R U . . .
C19_B:1 C 0.1971(4) 0.0531(3) 0.2960(2) 0.118(3) Uani 1 1 d . U . . .
C28_B:1 C 0.2595(4) 0.1823(4) 0.2494(3) 0.143(3) Uani 1 1 d . U . . .
H28A_B:1 H 0.284711 0.195067 0.251057 0.186 Uiso 1 1 calc R U . . .
H28B_B:1 H 0.244907 0.192602 0.265329 0.186 Uiso 1 1 calc R U . . .
O23_B:1 O 0.1565(7) -0.0576(3) 0.2417(4) 0.301(9) Uani 1 1 d . U . . .
O11_B:1 O -0.0869(4) 0.3143(3) 0.2348(3) 0.222(4) Uani 1 1 d . U . . .
C9_B:1 C 0.0936(3) -0.0020(3) 0.4067(3) 0.139(4) Uani 1 1 d . U . . .
H9_B:1 H 0.099663 -0.012454 0.428023 0.181 Uiso 1 1 calc R U . . .
C36_B:1 C 0.0970(4) 0.2108(4) 0.1720(3) 0.137(3) Uani 1 1 d . U . . .
O9_B:1 O 0.0332(4) 0.3164(3) 0.1161(3) 0.236(5) Uani 1 1 d . U . . .
S3_B:1 S -0.11704(14) 0.19349(16) 0.37703(13) 0.1871(16) Uani 1 1 d . U . . .
C31_B:1 C 0.1653(4) 0.1869(3) 0.1751(3) 0.128(3) Uani 1 1 d . U . . .
O3_B:1 O 0.2110(2) 0.1402(2) 0.28501(17) 0.133(2) Uani 1 1 d . U . . .
O5_B:1 O 0.2763(5) 0.1660(5) 0.1190(3) 0.238(5) Uani 1 1 d . U . . .
C26_B:1 C 0.2684(4) 0.1469(4) 0.2583(3) 0.135(3) Uani 1 1 d . U . . .
C10_B:1 C 0.0806(3) -0.0211(3) 0.3801(4) 0.135(3) Uani 1 1 d . U . . .
C40_B:1 C 0.0498(4) 0.2595(3) 0.1475(3) 0.139(3) Uani 1 1 d . U . . .
C_B:1 C 0.0382(4) 0.1716(4) 0.4288(2) 0.135(3) Uani 1 1 d . U . . .
H0A_B:1 H 0.063804 0.179890 0.424511 0.176 Uiso 1 1 calc R U . . .
H0B_B:1 H 0.032022 0.185825 0.446981 0.176 Uiso 1 1 calc R U . . .
C48_B:1 C -0.0055(4) 0.2796(3) 0.2550(3) 0.134(3) Uani 1 1 d . U . . .
H48_B:1 H -0.004247 0.301820 0.245987 0.174 Uiso 1 1 calc R U . . .
O25_B:1 O 0.1381(5) -0.0157(4) 0.1994(3) 0.246(5) Uani 1 1 d . U . . .
C23_B:1 C 0.2922(4) 0.0744(4) 0.2791(3) 0.145(3) Uani 1 1 d . U . . .
H23_B:1 H 0.298391 0.050939 0.282686 0.189 Uiso 1 1 calc R U . . .
C29_B:1 C 0.2334(4) 0.1855(4) 0.2129(3) 0.142(4) Uani 1 1 d . U . . .
C45_B:1 C -0.0072(4) 0.2121(3) 0.2837(3) 0.128(3) Uani 1 1 d . U . . .
C35_B:1 C 0.1207(3) 0.1800(3) 0.1683(2) 0.121(3) Uani 1 1 d . U . . .
H35A_B:1 H 0.111851 0.171037 0.145348 0.157 Uiso 1 1 calc R U . . .
H35B_B:1 H 0.115364 0.162258 0.183920 0.157 Uiso 1 1 calc R U . . .
C25_B:1 C 0.3021(4) 0.1316(5) 0.2514(3) 0.151(4) Uani 1 1 d . U . . .
H25_B:1 H 0.316989 0.143926 0.238353 0.196 Uiso 1 1 calc R U . . .
C30_B:1 C 0.1914(3) 0.1822(3) 0.2092(3) 0.122(3) Uani 1 1 d . U . . .
C44_B:1 C 0.0252(4) 0.2207(3) 0.2705(2) 0.125(3) Uani 1 1 d . U . . .
O4_B:1 O 0.2737(4) 0.2270(4) 0.1224(2) 0.209(5) Uani 1 1 d . U . . .
O19_B:1 O 0.1751(2) 0.17684(19) 0.23514(17) 0.122(2) Uani 1 1 d . U . . .
O10_B:1 O -0.1019(5) 0.2856(5) 0.2859(5) 0.300(8) Uani 1 1 d . U . . .
C13_B:1 C 0.0960(3) 0.0491(3) 0.3693(3) 0.121(3) Uani 1 1 d . U . . .
C20_B:1 C 0.1617(3) 0.0570(3) 0.3079(3) 0.123(3) Uani 1 1 d . U . . .
O13_B:1 O -0.1462(3) 0.1929(3) 0.3430(2) 0.192(4) Uani 1 1 d . U . . .
C27_B:1 C 0.2448(4) 0.1256(4) 0.2770(3) 0.126(3) Uani 1 1 d . U . . .
O12_B:1 O -0.0511(6) 0.3313(3) 0.2867(5) 0.304(7) Uani 1 1 d . U . . .
S_B:2 S 0.47369(16) 0.24790(13) 0.45301(12) 0.1677(14) Uani 1 1 d . U . . .
C39_B:2 C 0.3127(3) 0.3274(3) 0.5321(3) 0.116(3) Uani 1 1 d . U . . .
H39_B:2 H 0.307211 0.349555 0.539221 0.151 Uiso 1 1 calc R U . . .
C1_B:2 C 0.2209(3) 0.1635(3) 0.7071(3) 0.123(3) Uani 1 1 d . U . . .
C47_B:2 C 0.1723(4) 0.3200(3) 0.5496(3) 0.131(3) Uani 1 1 d . U . . .
C35_B:2 C 0.3436(3) 0.2245(3) 0.5034(3) 0.110(3) Uani 1 1 d . U . . .
H35A_B:2 H 0.331734 0.220695 0.479457 0.143 Uiso 1 1 calc R U . . .
H35B_B:2 H 0.333382 0.206827 0.516602 0.143 Uiso 1 1 calc R U . . .
C4_B:2 C 0.2326(4) 0.0906(4) 0.7169(3) 0.139(3) Uani 1 1 d . U . . .
H4_B:2 H 0.236932 0.066726 0.718839 0.180 Uiso 1 1 calc R U . . .
O5_B:2 O 0.5070(6) 0.2610(7) 0.4673(3) 0.414(15) Uani 1 1 d . U . . .
C25_B:2 C 0.5310(4) 0.1473(3) 0.5665(3) 0.120(3) Uani 1 1 d . U . . .
H25_B:2 H 0.547798 0.163499 0.559236 0.156 Uiso 1 1 calc R U . . .
S5_B:2 S 0.37027(12) -0.00376(10) 0.49586(10) 0.1486(12) Uani 1 1 d . U . . .
C22_B:2 C 0.4762(3) 0.0976(3) 0.5886(2) 0.112(3) Uani 1 1 d . U . . .
C19_B:2 C 0.4111(3) 0.0620(3) 0.5731(2) 0.112(3) Uani 1 1 d . U . . .
O21_B:2 O 0.6130(3) 0.1270(3) 0.5608(4) 0.213(4) Uani 1 1 d . U . . .
C30_B:2 C 0.4155(3) 0.2090(3) 0.5375(3) 0.104(2) Uani 1 1 d . U . . .
S7_B:2 S 0.17739(17) 0.08241(16) 0.75593(14) 0.1935(17) Uani 1 1 d . U . . .
C2_B:2 C 0.1991(4) 0.1375(4) 0.7268(3) 0.145(4) Uani 1 1 d . U . . .
H2_B:2 H 0.178538 0.147566 0.735678 0.188 Uiso 1 1 calc R U . . .
C24_B:2 C 0.5407(4) 0.1102(3) 0.5693(3) 0.125(3) Uani 1 1 d . U . . .
C34_B:2 C 0.4730(3) 0.2188(3) 0.5161(3) 0.122(3) Uani 1 1 d . U . . .
H34_B:2 H 0.501269 0.218505 0.519327 0.159 Uiso 1 1 calc R U . . .
O27_B:2 O 0.2150(4) -0.0240(3) 0.5894(5) 0.263(7) Uani 1 1 d . U . . .
O14_B:2 O 0.0347(3) 0.2455(3) 0.6307(3) 0.187(4) Uani 1 1 d . U . . .
C51_B:2 C 0.1867(3) 0.2149(2) 0.6429(2) 0.102(2) Uani 1 1 d . U . . .
C13_B:2 C 0.2911(3) 0.0899(3) 0.6200(3) 0.109(2) Uani 1 1 d . U . . .
C40_B:2 C 0.3275(3) 0.3235(3) 0.5036(2) 0.116(3) Uani 1 1 d . U . . .
C5_B:2 C 0.2554(3) 0.1096(3) 0.6978(3) 0.119(3) Uani 1 1 d . U . . .
C6_B:2 C 0.2501(3) 0.1440(3) 0.6916(2) 0.115(3) Uani 1 1 d . U . . .
O3_B:2 O 0.43474(18) 0.14561(17) 0.59654(14) 0.1081(18) Uani 1 1 d . U . . .
C_B:2 C 0.2172(4) 0.2004(3) 0.7048(3) 0.131(3) Uani 1 1 d . U . . .
H0A_B:2 H 0.241971 0.210332 0.700230 0.171 Uiso 1 1 calc R U . . .
H0B_B:2 H 0.213230 0.209687 0.726237 0.171 Uiso 1 1 calc R U . . .
C7_B:2 C 0.2874(4) 0.0876(3) 0.6804(2) 0.135(3) Uani 1 1 d . U . . .
H7A_B:2 H 0.311669 0.101642 0.681549 0.176 Uiso 1 1 calc R U . . .
H7B_B:2 H 0.295556 0.066813 0.693908 0.176 Uiso 1 1 calc R U . . .
C16_B:2 C 0.3374(4) 0.0441(3) 0.5308(3) 0.127(3) Uani 1 1 d . U . . .
H16_B:2 H 0.313172 0.037447 0.516255 0.165 Uiso 1 1 calc R U . . .
O2_B:2 O 0.37785(19) 0.10747(19) 0.59705(16) 0.121(2) Uani 1 1 d . U . . .
O4_B:2 O 0.4850(6) 0.2240(4) 0.4346(3) 0.267(7) Uani 1 1 d . U . . .
C54_B:2 C 0.1114(4) 0.2269(3) 0.6554(3) 0.128(3) Uani 1 1 d . U . . .
O28_B:2 O 0.1655(4) 0.0113(4) 0.6130(4) 0.251(6) Uani 1 1 d . U . . .
C43_B:2 C 0.2378(3) 0.2999(3) 0.5725(2) 0.108(2) Uani 1 1 d . U . . .
O12_B:2 O 0.1560(3) 0.3870(3) 0.5406(3) 0.203(4) Uani 1 1 d . U . . .
S6_B:2 S 0.19748(18) 0.00377(15) 0.59524(14) 0.1936(17) Uani 1 1 d . U . . .
C45_B:2 C 0.1817(3) 0.2623(3) 0.5725(2) 0.109(2) Uani 1 1 d . U . . .
C14_B:2 C 0.2992(3) 0.0884(3) 0.5589(3) 0.130(3) Uani 1 1 d . U . . .
H14A_B:2 H 0.304077 0.113146 0.562749 0.169 Uiso 1 1 calc R U . . .
H14B_B:2 H 0.279360 0.086032 0.537621 0.169 Uiso 1 1 calc R U . . .
C29_B:2 C 0.4569(3) 0.2085(2) 0.5414(2) 0.100(2) Uani 1 1 d . U . . .
C36_B:2 C 0.3330(3) 0.2606(3) 0.5142(2) 0.113(3) Uani 1 1 d . U . . .
O22_B:2 O 0.5726(3) 0.0802(4) 0.5246(2) 0.217(5) Uani 1 1 d . U . . .
O29_B:2 O 0.1658(5) 0.1093(4) 0.7779(4) 0.268(7) Uani 1 1 d . U . . .
C10_B:2 C 0.2317(4) 0.0371(4) 0.6036(4) 0.155(4) Uani 1 1 d . U . . .
C31_B:2 C 0.3913(3) 0.2230(3) 0.5101(3) 0.120(3) Uani 1 1 d . U . . .
O_B:2 O 0.2689(2) 0.1614(2) 0.67146(17) 0.121(2) Uani 1 1 d . U . . .
C32_B:2 C 0.4093(4) 0.2313(3) 0.4805(3) 0.129(3) Uani 1 1 d . U . . .
H32_B:2 H 0.392907 0.237108 0.459462 0.167 Uiso 1 1 calc R U . . .
C49_B:2 C 0.1628(4) 0.2298(3) 0.5791(2) 0.122(3) Uani 1 1 d . U . . .
H49A_B:2 H 0.179800 0.210759 0.574493 0.159 Uiso 1 1 calc R U . . .
H49B_B:2 H 0.136734 0.227805 0.563238 0.159 Uiso 1 1 calc R U . . .
C28_B:2 C 0.4819(3) 0.1959(3) 0.5752(3) 0.115(3) Uani 1 1 d . U . . .
H28A_B:2 H 0.466781 0.200400 0.592719 0.150 Uiso 1 1 calc R U . . .
H28B_B:2 H 0.506856 0.209341 0.580694 0.150 Uiso 1 1 calc R U . . .
O24_B:2 O 0.3347(3) -0.0251(2) 0.4962(2) 0.161(3) Uani 1 1 d . U . . .
C3_B:2 C 0.2039(4) 0.1051(4) 0.7333(3) 0.140(4) Uani 1 1 d . U . . .
S4_B:2 S 0.58411(10) 0.09630(9) 0.55696(9) 0.1361(10) Uani 1 1 d . U . . .
C42_B:2 C 0.2832(3) 0.3070(3) 0.5811(2) 0.115(3) Uani 1 1 d . U . . .
H42A_B:2 H 0.295635 0.293255 0.600872 0.149 Uiso 1 1 calc R U . . .
H42B_B:2 H 0.287615 0.331339 0.587179 0.149 Uiso 1 1 calc R U . . .
C52_B:2 C 0.1795(3) 0.2106(3) 0.6750(3) 0.114(3) Uani 1 1 d . U . . .
C18_B:2 C 0.4113(3) 0.0342(3) 0.5506(3) 0.122(3) Uani 1 1 d . U . . .
H18_B:2 H 0.434820 0.021837 0.549684 0.158 Uiso 1 1 calc R U . . .
O1_B:2 O 0.3190(2) 0.1142(2) 0.62657(19) 0.134(2) Uani 1 1 d . U . . .
C8_B:2 C 0.2711(4) 0.0767(3) 0.6434(3) 0.122(3) Uani 1 1 d . U . . .
O7_B:2 O 0.3094(3) 0.3864(2) 0.4838(3) 0.167(3) Uani 1 1 d . U . . .
S2_B:2 S 0.13983(12) 0.35538(10) 0.52747(9) 0.1473(11) Uani 1 1 d . U . . .
S1_B:2 S 0.33736(10) 0.35878(8) 0.47806(8) 0.1283(9) Uani 1 1 d . U . . .
O10_B:2 O 0.0986(3) 0.3485(3) 0.5312(3) 0.197(4) Uani 1 1 d . U . . .
C11_B:2 C 0.2505(4) 0.0494(4) 0.5779(3) 0.147(4) Uani 1 1 d . U . . .
H11_B:2 H 0.243111 0.040287 0.555986 0.191 Uiso 1 1 calc R U . . .
C26_B:2 C 0.4928(3) 0.1571(3) 0.5759(2) 0.109(2) Uani 1 1 d . U . . .
O25_B:2 O 0.4094(3) -0.0246(3) 0.5035(2) 0.184(4) Uani 1 1 d . U . . .
C17_B:2 C 0.3732(4) 0.0264(3) 0.5297(3) 0.129(3) Uani 1 1 d . U . . .
O11_B:2 O 0.1405(3) 0.3533(3) 0.4919(2) 0.178(3) Uani 1 1 d . U . . .
C9_B:2 C 0.2430(4) 0.0514(3) 0.6369(3) 0.127(3) Uani 1 1 d . U . . .
H9_B:2 H 0.230928 0.043216 0.654093 0.166 Uiso 1 1 calc R U . . .
O23_B:2 O 0.3651(2) 0.0156(2) 0.4642(2) 0.151(2) Uani 1 1 d . U . . .
O31_B:2 O 0.2080(4) 0.0552(4) 0.7761(4) 0.266(6) Uani 1 1 d . U . . .
C46_B:2 C 0.1544(3) 0.2912(3) 0.5566(2) 0.121(3) Uani 1 1 d . U . . .
H46_B:2 H 0.126184 0.289098 0.551957 0.157 Uiso 1 1 calc R U . . .
O16_B:2 O 0.2243(2) 0.20844(17) 0.63705(14) 0.1109(18) Uani 1 1 d . U . . .
C44_B:2 C 0.2217(4) 0.2687(3) 0.5797(2) 0.109(3) Uani 1 1 d . U . . .
C41_B:2 C 0.3390(3) 0.2899(3) 0.4945(2) 0.114(3) Uani 1 1 d . U . . .
H41_B:2 H 0.350471 0.287046 0.475573 0.149 Uiso 1 1 calc R U . . .
C37_B:2 C 0.3139(3) 0.2667(3) 0.5411(2) 0.107(2) Uani 1 1 d . U . . .
C33_B:2 C 0.4507(4) 0.2300(3) 0.4851(3) 0.134(3) Uani 1 1 d . U . . .
C48_B:2 C 0.2129(3) 0.3261(3) 0.5563(2) 0.107(2) Uani 1 1 d . U . . .
H48_B:2 H 0.223546 0.346956 0.550294 0.139 Uiso 1 1 calc R U . . .
C21_B:2 C 0.4513(3) 0.0696(3) 0.5988(2) 0.115(3) Uani 1 1 d . U . . .
H21A_B:2 H 0.445036 0.075732 0.620470 0.150 Uiso 1 1 calc R U . . .
H21B_B:2 H 0.467379 0.048405 0.602168 0.150 Uiso 1 1 calc R U . . .
O20_B:2 O 0.6032(3) 0.0705(2) 0.5829(2) 0.162(3) Uani 1 1 d . U . . .
C23_B:2 C 0.5152(3) 0.0872(3) 0.5783(2) 0.113(3) Uani 1 1 d . U . . .
H23_B:2 H 0.521749 0.063646 0.578296 0.147 Uiso 1 1 calc R U . . .
O30_B:2 O 0.1528(5) 0.0590(4) 0.7340(4) 0.243(5) Uani 1 1 d . U . . .
O26_B:2 O 0.1702(4) 0.0136(5) 0.5600(4) 0.299(7) Uani 1 1 d . U . . .
C50_B:2 C 0.1559(4) 0.2253(3) 0.6154(3) 0.127(3) Uani 1 1 d . U . . .
C12_B:2 C 0.2809(3) 0.0758(3) 0.5854(3) 0.115(3) Uani 1 1 d . U . . .
C55_B:2 C 0.1172(3) 0.2317(3) 0.6229(3) 0.119(3) Uani 1 1 d . U . . .
H55_B:2 H 0.095724 0.239234 0.605804 0.155 Uiso 1 1 calc R U . . .
C27_B:2 C 0.4662(3) 0.1330(3) 0.5869(2) 0.102(2) Uani 1 1 d . U . . .
S3_B:2 S 0.06096(11) 0.23384(11) 0.66356(11) 0.1498(11) Uani 1 1 d . U . . .
O9_B:2 O 0.3304(3) 0.3462(2) 0.44379(18) 0.152(3) Uani 1 1 d . U . . .
C38_B:2 C 0.3056(3) 0.2984(3) 0.5511(2) 0.103(2) Uani 1 1 d . U . . .
O19_B:2 O 0.39662(18) 0.19859(17) 0.56231(15) 0.1083(17) Uani 1 1 d . U . . .
O13_B:2 O 0.0647(3) 0.2636(2) 0.6900(2) 0.160(3) Uani 1 1 d . U . . .
C20_B:2 C 0.3761(3) 0.0798(3) 0.5761(3) 0.122(3) Uani 1 1 d . U . . .
O17_B:2 O 0.24760(19) 0.24147(18) 0.59392(15) 0.1150(18) Uani 1 1 d . U . . .
O15_B:2 O 0.0482(2) 0.2032(2) 0.6740(3) 0.172(3) Uani 1 1 d . U . . .
C15_B:2 C 0.3371(3) 0.0729(3) 0.5543(2) 0.116(3) Uani 1 1 d . U . . .
O8_B:2 O 0.3795(3) 0.3689(3) 0.4925(3) 0.178(3) Uani 1 1 d . U . . .
C53_B:2 C 0.1408(3) 0.2182(3) 0.6813(3) 0.120(3) Uani 1 1 d . U . . .
H53_B:2 H 0.136131 0.216971 0.703178 0.156 Uiso 1 1 calc R U . . .
O18_B:2 O 0.30392(19) 0.23667(17) 0.55786(15) 0.1111(18) Uani 1 1 d . U . . .
O6_B:2 O 0.4440(5) 0.2608(6) 0.4267(4) 0.308(9) Uani 1 1 d . U . . .
C10_B:3 C -0.2947(4) 0.1358(4) 0.2322(3) 0.140(3) Uani 1 1 d . U . . .
S6_B:3 S -0.32198(17) 0.16100(16) 0.25681(15) 0.1949(18) Uani 1 1 d . U . . .
C54_B:3 C -0.1289(3) 0.2159(3) 0.0280(2) 0.119(3) Uani 1 1 d . U . . .
O9_B:3 O -0.0641(4) -0.0202(4) -0.0775(3) 0.234(5) Uani 1 1 d . U . . .
C53_B:3 C -0.1626(3) 0.1977(3) 0.0320(3) 0.126(3) Uani 1 1 d . U . . .
H53_B:3 H -0.187603 0.202591 0.017636 0.164 Uiso 1 1 calc R U . . .
O22_B:3 O -0.3997(3) -0.1034(3) 0.0326(2) 0.181(3) Uani 1 1 d . U . . .
C41_B:3 C -0.0915(3) 0.0091(3) -0.0186(3) 0.112(3) Uani 1 1 d . U . . .
H41_B:3 H -0.107172 0.000188 -0.038765 0.146 Uiso 1 1 calc R U . . .
C23_B:3 C -0.3430(3) -0.0458(3) 0.0577(3) 0.119(3) Uani 1 1 d . U . . .
H23_B:3 H -0.371019 -0.042087 0.053071 0.155 Uiso 1 1 calc R U . . .
O18_B:3 O -0.10330(18) 0.04375(17) 0.06213(15) 0.1087(18) Uani 1 1 d . U . . .
C43_B:3 C -0.0033(3) 0.0849(3) 0.0768(2) 0.112(3) Uani 1 1 d . U . . .
C42_B:3 C -0.0127(3) 0.0466(3) 0.0749(3) 0.130(3) Uani 1 1 d . U . . .
H42A_B:3 H -0.024749 0.040313 0.093886 0.169 Uiso 1 1 calc R U . . .
H42B_B:3 H 0.012618 0.033785 0.077307 0.169 Uiso 1 1 calc R U . . .
S_B:3 S -0.16203(11) -0.11583(8) -0.02232(8) 0.1296(9) Uani 1 1 d . U . . .
C50_B:3 C -0.0890(3) 0.1806(3) 0.0743(2) 0.116(3) Uani 1 1 d . U . . .
O14_B:3 O -0.0949(3) 0.2659(2) 0.0037(2) 0.180(4) Uani 1 1 d . U . . .
C34_B:3 C -0.1871(3) -0.0848(3) 0.0315(2) 0.108(3) Uani 1 1 d . U . . .
H34_B:3 H -0.192877 -0.107484 0.036965 0.140 Uiso 1 1 calc R U . . .
O27_B:3 O -0.2950(5) 0.1882(4) 0.2723(5) 0.302(8) Uani 1 1 d . U . . .
O6_B:3 O -0.1203(3) -0.1257(2) -0.01008(19) 0.147(3) Uani 1 1 d . U . . .
C38_B:3 C -0.0415(3) 0.0352(3) 0.0419(3) 0.122(3) Uani 1 1 d . U . . .
O24_B:3 O -0.4663(2) -0.0035(3) 0.1287(2) 0.164(3) Uani 1 1 d . U . . .
C22_B:3 C -0.3209(3) -0.0207(3) 0.0721(2) 0.105(2) Uani 1 1 d . U . . .
C15_B:3 C -0.3187(4) 0.0311(3) 0.1758(3) 0.129(3) Uani 1 1 d . U . . .
O2_B:3 O -0.2747(2) 0.0338(2) 0.13771(16) 0.124(2) Uani 1 1 d . U . . .
O28_B:3 O -0.3559(5) 0.1727(6) 0.2365(4) 0.328(10) Uani 1 1 d . U . . .
O10_B:3 O 0.1076(4) 0.1174(3) 0.0550(5) 0.275(7) Uani 1 1 d . U . . .
C6_B:3 C -0.2098(3) 0.1550(3) 0.1194(3) 0.118(3) Uani 1 1 d . U . . .
S2_B:3 S 0.08443(11) 0.14591(10) 0.05701(9) 0.1367(10) Uani 1 1 d . U . . .
O4_B:3 O -0.1697(3) -0.1032(2) -0.05647(19) 0.157(3) Uani 1 1 d . U . . .
C18_B:3 C -0.3834(3) 0.0122(3) 0.1215(3) 0.126(3) Uani 1 1 d . U . . .
H18_B:3 H -0.404880 0.006812 0.103420 0.164 Uiso 1 1 calc R U . . .
C46_B:3 C 0.0123(3) 0.1568(3) 0.0799(2) 0.116(3) Uani 1 1 d . U . . .
H46_B:3 H 0.019595 0.180163 0.082241 0.151 Uiso 1 1 calc R U . . .
O16_B:3 O -0.12271(19) 0.13572(18) 0.09774(15) 0.1106(18) Uani 1 1 d . U . . .
C52_B:3 C -0.1606(3) 0.1737(3) 0.0554(3) 0.115(3) Uani 1 1 d . U . . .
S5_B:3 S -0.43935(11) 0.00840(12) 0.16205(12) 0.1606(12) Uani 1 1 d . U . . .
O29_B:3 O -0.3319(4) 0.2356(4) 0.1107(4) 0.253(6) Uani 1 1 d . U . . .
O23_B:3 O -0.4358(3) -0.0155(3) 0.1879(3) 0.177(3) Uani 1 1 d . U . . .
C8_B:3 C -0.2448(4) 0.1373(3) 0.1965(3) 0.124(3) Uani 1 1 d . U . . .
O26_B:3 O -0.3296(5) 0.1399(4) 0.2838(4) 0.256(6) Uani 1 1 d . U . . .
C48_B:3 C 0.0287(3) 0.0970(3) 0.0678(2) 0.112(3) Uani 1 1 d . U . . .
H48_B:3 H 0.045765 0.080943 0.060594 0.145 Uiso 1 1 calc R U . . .
C44_B:3 C -0.0284(3) 0.1096(3) 0.0865(2) 0.110(3) Uani 1 1 d . U . . .
O15_B:3 O -0.1345(3) 0.2263(2) -0.03461(19) 0.150(3) Uani 1 1 d . U . . .
O20_B:3 O -0.3591(2) -0.1075(3) -0.0079(2) 0.160(3) Uani 1 1 d . U . . .
C5_B:3 C -0.2262(3) 0.1667(3) 0.1469(3) 0.121(3) Uani 1 1 d . U . . .
C17_B:3 C -0.3904(3) 0.0152(3) 0.1558(3) 0.122(3) Uani 1 1 d . U . . .
O13_B:3 O -0.1637(4) 0.2673(3) -0.0029(3) 0.207(4) Uani 1 1 d . U . . .
C40_B:3 C -0.0499(4) 0.0094(3) -0.0148(3) 0.126(3) Uani 1 1 d . U . . .
O19_B:3 O -0.19424(18) 0.00553(16) 0.05877(14) 0.1057(17) Uani 1 1 d . U . . .
C_B:3 C -0.2016(3) 0.1521(3) 0.0577(2) 0.113(3) Uani 1 1 d . U . . .
H0A_B:3 H -0.221070 0.153627 0.036080 0.147 Uiso 1 1 calc R U . . .
H0B_B:3 H -0.194802 0.127801 0.062202 0.147 Uiso 1 1 calc R U . . .
C35_B:3 C -0.1537(3) 0.0171(2) 0.0046(2) 0.101(2) Uani 1 1 d . U . . .
H35A_B:3 H -0.168271 0.022601 -0.018363 0.131 Uiso 1 1 calc R U . . .
H35B_B:3 H -0.161660 0.034094 0.019672 0.131 Uiso 1 1 calc R U . . .
C47_B:3 C 0.0395(3) 0.1304(3) 0.0677(2) 0.109(2) Uani 1 1 d . U . . .
C33_B:3 C -0.1702(3) -0.0794(3) 0.0044(3) 0.108(2) Uani 1 1 d . U . . .
C29_B:3 C -0.1962(3) -0.0575(3) 0.0516(2) 0.106(2) Uani 1 1 d . U . . .
C14_B:3 C -0.2863(3) 0.0432(3) 0.2049(2) 0.119(3) Uani 1 1 d . U . . .
H14A_B:3 H -0.260756 0.032447 0.203011 0.155 Uiso 1 1 calc R U . . .
H14B_B:3 H -0.292831 0.034718 0.225835 0.155 Uiso 1 1 calc R U . . .
O1_B:3 O -0.2309(2) 0.08419(19) 0.17128(14) 0.1144(19) Uani 1 1 d . U . . .
O11_B:3 O 0.1016(3) 0.1713(3) 0.0782(2) 0.177(4) Uani 1 1 d . U . . .
C4_B:3 C -0.2553(4) 0.1937(4) 0.1386(4) 0.153(4) Uani 1 1 d . U . . .
H4_B:3 H -0.267224 0.203358 0.155240 0.199 Uiso 1 1 calc R U . . .
C12_B:3 C -0.2795(3) 0.0844(3) 0.2082(2) 0.118(3) Uani 1 1 d . U . . .
C21_B:3 C -0.3377(3) 0.0153(3) 0.0808(2) 0.114(3) Uani 1 1 d . U . . .
H21A_B:3 H -0.318213 0.033308 0.078415 0.148 Uiso 1 1 calc R U . . .
H21B_B:3 H -0.362861 0.020198 0.064544 0.148 Uiso 1 1 calc R U . . .
C20_B:3 C -0.3112(4) 0.0285(3) 0.1426(3) 0.130(3) Uani 1 1 d . U . . .
O31_B:3 O -0.3120(8) 0.2443(7) 0.0611(5) 0.428(14) Uani 1 1 d . U . . .
C7_B:3 C -0.2139(3) 0.1534(3) 0.1827(2) 0.125(3) Uani 1 1 d . U . . .
H7A_B:3 H -0.192016 0.136740 0.183646 0.162 Uiso 1 1 calc R U . . .
H7B_B:3 H -0.202969 0.172754 0.197345 0.162 Uiso 1 1 calc R U . . .
O7_B:3 O -0.0102(4) -0.0388(3) -0.0364(3) 0.231(5) Uani 1 1 d . U . . .
C3_B:3 C -0.2657(4) 0.2054(3) 0.1052(3) 0.131(3) Uani 1 1 d . U . . .
C27_B:3 C -0.2781(3) -0.0253(3) 0.0801(2) 0.106(2) Uani 1 1 d . U . . .
C32_B:3 C -0.1599(3) -0.0466(2) -0.0049(2) 0.104(2) Uani 1 1 d . U . . .
H32_B:3 H -0.147873 -0.043697 -0.023399 0.135 Uiso 1 1 calc R U . . .
O25_B:3 O -0.4503(3) 0.0438(3) 0.1739(3) 0.200(4) Uani 1 1 d . U . . .
C51_B:3 C -0.1252(3) 0.1631(3) 0.0758(2) 0.108(3) Uani 1 1 d . U . . .
C19_B:3 C -0.3454(3) 0.0171(3) 0.1158(2) 0.107(2) Uani 1 1 d . U . . .
C9_B:3 C -0.2657(4) 0.1536(3) 0.2182(3) 0.139(3) Uani 1 1 d . U . . .
H9_B:3 H -0.260370 0.176860 0.223700 0.180 Uiso 1 1 calc R U . . .
C26_B:3 C -0.2598(3) -0.0567(3) 0.0710(2) 0.108(2) Uani 1 1 d . U . . .
C49_B:3 C -0.0494(3) 0.1713(3) 0.0983(3) 0.116(3) Uani 1 1 d . U . . .
H49A_B:3 H -0.034292 0.192770 0.104394 0.151 Uiso 1 1 calc R U . . .
H49B_B:3 H -0.055900 0.162263 0.119012 0.151 Uiso 1 1 calc R U . . .
C39_B:3 C -0.0250(3) 0.0223(3) 0.0153(3) 0.129(3) Uani 1 1 d . U . . .
H39_B:3 H 0.003111 0.022175 0.017652 0.168 Uiso 1 1 calc R U . . .
C24_B:3 C -0.3299(4) -0.0791(3) 0.0478(3) 0.120(3) Uani 1 1 d . U . . .
C16_B:3 C -0.3574(4) 0.0260(3) 0.1808(3) 0.124(3) Uani 1 1 d . U . . .
H16_B:3 H -0.361876 0.030085 0.202478 0.162 Uiso 1 1 calc R U . . .
C36_B:3 C -0.1114(3) 0.0214(2) 0.0060(2) 0.096(2) Uani 1 1 d . U . . .
O_B:3 O -0.18089(19) 0.12775(17) 0.12806(14) 0.1101(17) Uani 1 1 d . U . . .
C37_B:3 C -0.0859(3) 0.0331(2) 0.0365(2) 0.096(2) Uani 1 1 d . U . . .
O30_B:3 O -0.2857(5) 0.2679(4) 0.1156(7) 0.395(12) Uani 1 1 d . U . . .
S4_B:3 S -0.36115(12) -0.11072(12) 0.02683(10) 0.1552(12) Uani 1 1 d . U . . .
O8_B:3 O -0.0079(5) 0.0235(4) -0.0596(4) 0.273(7) Uani 1 1 d . U . . .
C2_B:3 C -0.2484(3) 0.1924(3) 0.0810(3) 0.117(3) Uani 1 1 d . U . . .
H2_B:3 H -0.256183 0.201811 0.059278 0.152 Uiso 1 1 calc R U . . .
C1_B:3 C -0.2206(3) 0.1665(3) 0.0856(3) 0.114(3) Uani 1 1 d . U . . .
C13_B:3 C -0.2538(3) 0.1007(3) 0.1919(2) 0.115(3) Uani 1 1 d . U . . .
C31_B:3 C -0.1678(3) -0.0180(2) 0.0137(2) 0.099(2) Uani 1 1 d . U . . .
C55_B:3 C -0.0930(3) 0.2066(3) 0.0505(3) 0.124(3) Uani 1 1 d . U . . .
H55_B:3 H -0.069679 0.218964 0.049169 0.161 Uiso 1 1 calc R U . . .
O17_B:3 O -0.0660(2) 0.09819(17) 0.09638(15) 0.1140(19) Uani 1 1 d . U . . .
C25_B:3 C -0.2882(4) -0.0825(3) 0.0558(3) 0.137(3) Uani 1 1 d . U . . .
H25_B:3 H -0.277566 -0.103669 0.050701 0.179 Uiso 1 1 calc R U . . .
C11_B:3 C -0.3007(3) 0.0988(3) 0.2285(2) 0.123(3) Uani 1 1 d . U . . .
H11_B:3 H -0.317895 0.086337 0.239310 0.160 Uiso 1 1 calc R U . . .
O3_B:3 O -0.2516(2) -0.00120(17) 0.09501(15) 0.1121(18) Uani 1 1 d . U . . .
S3_B:3 S -0.13071(12) 0.24655(9) -0.00381(9) 0.1419(10) Uani 1 1 d . U . . .
C45_B:3 C -0.0212(3) 0.1458(3) 0.0869(2) 0.104(2) Uani 1 1 d . U . . .
C28_B:3 C -0.2137(3) -0.0618(3) 0.0803(2) 0.109(2) Uani 1 1 d . U . . .
H28A_B:3 H -0.201744 -0.045096 0.097714 0.141 Uiso 1 1 calc R U . . .
H28B_B:3 H -0.207616 -0.084974 0.089637 0.141 Uiso 1 1 calc R U . . .
O21_B:3 O -0.3442(4) -0.1452(3) 0.0429(3) 0.218(5) Uani 1 1 d . U . . .
S7_B:3 S -0.30340(18) 0.23973(14) 0.09544(15) 0.1964(19) Uani 1 1 d . U . . .
O12_B:3 O 0.0709(3) 0.1593(4) 0.02431(19) 0.232(5) Uani 1 1 d . U . . .
C30_B:3 C -0.1870(3) -0.0225(2) 0.0416(2) 0.096(2) Uani 1 1 d . U . . .
S1_B:3 S -0.02702(13) -0.00641(14) -0.04691(12) 0.1784(16) Uani 1 1 d . U . . .
O5_B:3 O -0.1890(3) -0.1434(2) -0.0159(2) 0.171(3) Uani 1 1 d . U . . .
C52_B:4 C -0.3721(4) 0.2079(3) -0.2066(3) 0.135(3) Uani 1 1 d . U . . .
C28_B:4 C -0.4338(4) -0.0234(3) -0.2553(3) 0.139(3) Uani 1 1 d . U . . .
H28A_B:4 H -0.433174 -0.048610 -0.255290 0.181 Uiso 1 1 calc R U . . .
H28B_B:4 H -0.409707 -0.015278 -0.239267 0.181 Uiso 1 1 calc R U . . .
O2_B:4 O -0.4504(2) 0.0735(2) -0.14191(16) 0.125(2) Uani 1 1 d . U . . .
O11_B:4 O -0.1140(4) 0.1491(6) -0.2334(6) 0.365(12) Uani 1 1 d . U . . .
C12_B:4 C -0.4525(4) 0.1054(4) -0.0591(3) 0.139(3) Uani 1 1 d . U . . .
C25_B:4 C -0.4996(4) -0.0356(4) -0.2445(3) 0.154(4) Uani 1 1 d . U . . .
H25_B:4 H -0.497146 -0.057622 -0.253456 0.200 Uiso 1 1 calc R U . . .
O23_B:4 O -0.6263(3) 0.0709(4) -0.0965(3) 0.220(5) Uani 1 1 d . U . . .
O18_B:4 O -0.3271(2) 0.0631(2) -0.26456(17) 0.132(2) Uani 1 1 d . U . . .
C23_B:4 C -0.5390(4) 0.0073(4) -0.2195(3) 0.150(4) Uani 1 1 d . U . . .
H23_B:4 H -0.563014 0.014425 -0.213509 0.195 Uiso 1 1 calc R U . . .
C38_B:4 C -0.2675(4) 0.0521(3) -0.2867(3) 0.137(3) Uani 1 1 d . U . . .
S5_B:4 S -0.61750(14) 0.04766(18) -0.12351(12) 0.1900(18) Uani 1 1 d . U . . .
C3_B:4 C -0.4203(4) 0.2629(4) -0.1216(3) 0.149(4) Uani 1 1 d . U . . .
C27_B:4 C -0.4743(4) 0.0189(3) -0.2302(2) 0.117(3) Uani 1 1 d . U . . .
C54_B:4 C -0.3352(4) 0.2366(3) -0.2421(3) 0.136(3) Uani 1 1 d . U . . .
C14_B:4 C -0.4596(4) 0.0671(4) -0.0736(2) 0.144(3) Uani 1 1 d . U . . .
H14A_B:4 H -0.435710 0.059157 -0.081261 0.187 Uiso 1 1 calc R U . . .
H14B_B:4 H -0.464082 0.051485 -0.055788 0.187 Uiso 1 1 calc R U . . .
C46_B:4 C -0.2086(5) 0.1620(4) -0.2203(4) 0.158(4) Uani 1 1 d . U . . .
H46_B:4 H -0.196901 0.181515 -0.208327 0.206 Uiso 1 1 calc R U . . .
C35_B:4 C -0.3777(3) 0.0625(3) -0.3300(3) 0.134(3) Uani 1 1 d . U . . .
H35A_B:4 H -0.387309 0.071465 -0.352857 0.174 Uiso 1 1 calc R U . . .
H35B_B:4 H -0.382738 0.080295 -0.314325 0.174 Uiso 1 1 calc R U . . .
O_B:4 O -0.3920(2) 0.1581(2) -0.13453(16) 0.127(2) Uani 1 1 d . U . . .
O7_B:4 O -0.2807(4) 0.0425(3) -0.4106(2) 0.189(4) Uani 1 1 d . U . . .
O15_B:4 O -0.3040(5) 0.2641(4) -0.2880(4) 0.267(7) Uani 1 1 d . U . . .
C4_B:4 C -0.4124(3) 0.2400(4) -0.0935(3) 0.144(4) Uani 1 1 d . U . . .
H4_B:4 H -0.415285 0.247745 -0.072260 0.187 Uiso 1 1 calc R U . . .
C50_B:4 C -0.3026(4) 0.1905(3) -0.2051(3) 0.138(3) Uani 1 1 d . U . . .
C5_B:4 C -0.4006(3) 0.2068(3) -0.0974(3) 0.118(3) Uani 1 1 d . U . . .
C29_B:4 C -0.4322(4) -0.0098(3) -0.2921(3) 0.132(3) Uani 1 1 d . U . . .
C49_B:4 C -0.2651(4) 0.1681(3) -0.1878(3) 0.142(4) Uani 1 1 d . U . . .
H49A_B:4 H -0.246076 0.182859 -0.172463 0.185 Uiso 1 1 calc R U . . .
H49B_B:4 H -0.274323 0.150233 -0.174177 0.185 Uiso 1 1 calc R U . . .
C22_B:4 C -0.5080(4) 0.0303(3) -0.2171(2) 0.117(3) Uani 1 1 d . U . . .
C45_B:4 C -0.2423(4) 0.1503(4) -0.2128(3) 0.131(3) Uani 1 1 d . U . . .
C_B:4 C -0.4129(3) 0.2016(3) -0.1945(3) 0.128(3) Uani 1 1 d . U . . .
H0A_B:4 H -0.434992 0.212855 -0.210445 0.167 Uiso 1 1 calc R U . . .
H0B_B:4 H -0.418528 0.176849 -0.195120 0.167 Uiso 1 1 calc R U . . .
C16_B:4 C -0.5361(4) 0.0618(4) -0.0978(3) 0.145(4) Uani 1 1 d . U . . .
H16_B:4 H -0.541767 0.060405 -0.076213 0.189 Uiso 1 1 calc R U . . .
C51_B:4 C -0.3391(4) 0.1836(3) -0.1941(2) 0.113(3) Uani 1 1 d . U . . .
C10_B:4 C -0.4656(4) 0.1506(5) -0.0207(3) 0.150(4) Uani 1 1 d . U . . .
O26_B:4 O -0.5290(4) 0.1762(6) -0.0023(3) 0.360(11) Uani 1 1 d . U . . .
C36_B:4 C -0.3321(3) 0.0572(3) -0.3243(3) 0.125(3) Uani 1 1 d . U . . .
O25_B:4 O -0.6435(3) 0.0571(4) -0.1539(3) 0.204(4) Uani 1 1 d . U . . .
C55_B:4 C -0.3013(4) 0.2162(3) -0.2277(3) 0.122(3) Uani 1 1 d . U . . .
H55_B:4 H -0.276813 0.220609 -0.234073 0.159 Uiso 1 1 calc R U . . .
O29_B:4 O -0.4198(6) 0.3299(4) -0.1391(5) 0.284(7) Uani 1 1 d . U . . .
C53_B:4 C -0.3680(4) 0.2335(3) -0.2272(3) 0.129(3) Uani 1 1 d . U . . .
H53_B:4 H -0.388304 0.250384 -0.231976 0.168 Uiso 1 1 calc R U . . .
C2_B:4 C -0.4208(3) 0.2511(3) -0.1530(3) 0.140(4) Uani 1 1 d . U . . .
H2_B:4 H -0.426601 0.266363 -0.171303 0.182 Uiso 1 1 calc R U . . .
O28_B:4 O -0.4667(6) 0.1957(5) 0.0274(5) 0.319(8) Uani 1 1 d . U . . .
O3_B:4 O -0.4438(2) 0.0434(2) -0.22777(16) 0.131(2) Uani 1 1 d . U . . .
C6_B:4 C -0.3999(3) 0.1941(3) -0.1279(3) 0.127(3) Uani 1 1 d . U . . .
O1_B:4 O -0.4084(2) 0.1171(2) -0.09530(16) 0.134(2) Uani 1 1 d . U . . .
C30_B:4 C -0.4086(3) 0.0194(3) -0.2950(3) 0.117(3) Uani 1 1 d . U . . .
C33_B:4 C -0.4497(4) -0.0130(3) -0.3529(3) 0.121(3) Uani 1 1 d . U . . .
O14_B:4 O -0.3623(5) 0.2894(4) -0.2757(5) 0.326(10) Uani 1 1 d . U . . .
O31_B:4 O -0.4059(7) 0.3176(4) -0.0922(5) 0.376(12) Uani 1 1 d . U . . .
O9_B:4 O -0.2174(4) 0.0737(4) -0.3759(4) 0.249(6) Uani 1 1 d . U . . .
C31_B:4 C -0.4042(3) 0.0303(3) -0.3258(2) 0.107(2) Uani 1 1 d . U . . .
C21_B:4 C -0.5126(4) 0.0654(3) -0.2005(2) 0.125(3) Uani 1 1 d . U . . .
H21A_B:4 H -0.487993 0.078913 -0.199526 0.163 Uiso 1 1 calc R U . . .
H21B_B:4 H -0.535016 0.078037 -0.214729 0.163 Uiso 1 1 calc R U . . .
C26_B:4 C -0.4703(4) -0.0116(3) -0.2439(3) 0.129(3) Uani 1 1 d . U . . .
C48_B:4 C -0.1998(4) 0.1133(5) -0.2514(3) 0.160(4) Uani 1 1 d . U . . .
H48_B:4 H -0.184588 0.100790 -0.264052 0.207 Uiso 1 1 calc R U . . .
C11_B:4 C -0.4706(4) 0.1164(5) -0.0342(3) 0.151(4) Uani 1 1 d . U . . .
H11_B:4 H -0.486961 0.100871 -0.025505 0.196 Uiso 1 1 calc R U . . .
O22_B:4 O -0.5890(6) -0.0701(6) -0.2675(5) 0.322(9) Uani 1 1 d . U . . .
O20_B:4 O -0.5708(6) -0.0736(6) -0.2086(5) 0.320(9) Uani 1 1 d . U . . .
S7_B:4 S -0.43139(16) 0.30839(12) -0.11594(15) 0.1809(16) Uani 1 1 d . U . . .
C20_B:4 C -0.4887(4) 0.0685(3) -0.1371(3) 0.133(3) Uani 1 1 d . U . . .
O6_B:4 O -0.5106(4) -0.0526(4) -0.3828(3) 0.244(5) Uani 1 1 d . U . . .
C43_B:4 C -0.2319(4) 0.0975(4) -0.2411(3) 0.136(3) Uani 1 1 d . U . . .
O30_B:4 O -0.4785(4) 0.3104(3) -0.1264(3) 0.206(4) Uani 1 1 d . U . . .
C41_B:4 C -0.3131(4) 0.0519(3) -0.3524(3) 0.132(3) Uani 1 1 d . U . . .
H41_B:4 H -0.329353 0.048734 -0.374079 0.171 Uiso 1 1 calc R U . . .
C13_B:4 C -0.4252(4) 0.1296(4) -0.0702(3) 0.137(3) Uani 1 1 d . U . . .
C34_B:4 C -0.4534(4) -0.0261(3) -0.3220(3) 0.134(3) Uani 1 1 d . U . . .
H34_B:4 H -0.469556 -0.045550 -0.320878 0.174 Uiso 1 1 calc R U . . .
C15_B:4 C -0.4966(4) 0.0668(3) -0.1032(3) 0.132(3) Uani 1 1 d . U . . .
O17_B:4 O -0.2891(2) 0.10258(19) -0.21482(17) 0.125(2) Uani 1 1 d . U . . .
O21_B:4 O -0.6146(6) -0.0370(6) -0.2290(8) 0.398(12) Uani 1 1 d . U . . .
C39_B:4 C -0.2509(4) 0.0488(4) -0.3150(3) 0.147(4) Uani 1 1 d . U . . .
H39_B:4 H -0.223090 0.044289 -0.310745 0.192 Uiso 1 1 calc R U . . .
C42_B:4 C -0.2417(4) 0.0585(4) -0.2513(3) 0.146(4) Uani 1 1 d . U . . .
H42A_B:4 H -0.216165 0.046151 -0.249347 0.189 Uiso 1 1 calc R U . . .
H42B_B:4 H -0.255676 0.048280 -0.234929 0.189 Uiso 1 1 calc R U . . .
O27_B:4 O -0.4842(5) 0.1417(5) 0.0376(3) 0.272(7) Uani 1 1 d . U . . .
O10_B:4 O -0.1508(6) 0.1633(6) -0.2920(5) 0.330(9) Uani 1 1 d . U . . .
C47_B:4 C -0.1896(4) 0.1492(5) -0.2428(4) 0.162(4) Uani 1 1 d . U . . .
C8_B:4 C -0.4191(4) 0.1602(4) -0.0570(2) 0.126(3) Uani 1 1 d . U . . .
C7_B:4 C -0.3861(3) 0.1840(4) -0.0678(3) 0.137(3) Uani 1 1 d . U . . .
H7A_B:4 H -0.373909 0.198523 -0.048489 0.178 Uiso 1 1 calc R U . . .
H7B_B:4 H -0.364698 0.169169 -0.072662 0.178 Uiso 1 1 calc R U . . .
C18_B:4 C -0.5603(4) 0.0627(4) -0.1607(3) 0.154(4) Uani 1 1 d . U . . .
H18_B:4 H -0.582135 0.065238 -0.179270 0.200 Uiso 1 1 calc R U . . .
S3_B:4 S -0.33100(16) 0.27102(12) -0.26806(12) 0.1742(14) Uani 1 1 d . U . . .
S_B:4 S -0.47705(15) -0.03566(10) -0.39013(8) 0.1524(12) Uani 1 1 d . U . . .
C1_B:4 C -0.4127(3) 0.2151(3) -0.1589(3) 0.124(3) Uani 1 1 d . U . . .
C19_B:4 C -0.5204(4) 0.0625(3) -0.1650(3) 0.123(3) Uani 1 1 d . U . . .
O8_B:4 O -0.2265(3) 0.0102(3) -0.3768(2) 0.195(4) Uani 1 1 d . U . . .
O19_B:4 O -0.3896(2) 0.03629(19) -0.26581(16) 0.122(2) Uani 1 1 d . U . . .
O4_B:4 O -0.4590(4) -0.0620(4) -0.3970(4) 0.293(8) Uani 1 1 d . U . . .
C37_B:4 C -0.3111(3) 0.0571(3) -0.2919(3) 0.121(3) Uani 1 1 d . U . . .
C40_B:4 C -0.2702(4) 0.0512(3) -0.3482(3) 0.140(3) Uani 1 1 d . U . . .
S1_B:4 S -0.24870(15) 0.04602(14) -0.38170(11) 0.1742(15) Uani 1 1 d . U . . .
O24_B:4 O -0.6153(4) 0.0147(4) -0.1106(3) 0.233(5) Uani 1 1 d . U . . .
O13_B:4 O -0.2978(7) 0.2965(4) -0.2501(5) 0.335(9) Uani 1 1 d . U . . .
S4_B:4 S -0.5743(2) -0.05808(17) -0.2325(2) 0.225(2) Uani 1 1 d . U . . .
C9_B:4 C -0.4373(4) 0.1720(4) -0.0316(3) 0.143(4) Uani 1 1 d . U . . .
H9_B:4 H -0.430895 0.193816 -0.021879 0.186 Uiso 1 1 calc R U . . .
O12_B:4 O -0.1424(6) 0.1975(5) -0.2502(5) 0.297(8) Uani 1 1 d . U . . .
C32_B:4 C -0.4254(4) 0.0117(3) -0.3554(3) 0.127(3) Uani 1 1 d . U . . .
H32_B:4 H -0.421304 0.017925 -0.376797 0.165 Uiso 1 1 calc R U . . .
S2_B:4 S -0.14525(19) 0.1644(2) -0.2529(2) 0.230(2) Uani 1 1 d . U . . .
C17_B:4 C -0.5666(4) 0.0590(4) -0.1284(3) 0.149(4) Uani 1 1 d . U . . .
C24_B:4 C -0.5359(5) -0.0265(4) -0.2306(3) 0.156(4) Uani 1 1 d . U . . .
S6_B:4 S -0.49259(17) 0.16505(18) 0.01074(10) 0.200(2) Uani 1 1 d . U . . .
C44_B:4 C -0.2551(3) 0.1158(4) -0.2234(3) 0.129(3) Uani 1 1 d . U . . .
O16_B:4 O -0.3407(2) 0.15857(18) -0.17194(17) 0.125(2) Uani 1 1 d . U . . .
O5_B:4 O -0.4979(4) -0.0092(3) -0.4127(3) 0.248(6) Uani 1 1 d . U . . .
C4_C:1 C -0.1190(3) 0.1340(3) -0.0136(3) 0.123(3) Uani 1 1 d D U . . .
C5_C:1 C -0.1523(3) 0.1107(2) -0.0059(2) 0.113(3) Uani 1 1 d D U . . .
H5A_C:1 H -0.175012 0.124674 -0.003124 0.158 Uiso 1 1 calc R U . . .
H5B_C:1 H -0.142012 0.097855 0.014626 0.158 Uiso 1 1 calc R U . . .
H5C_C:1 H -0.161028 0.094705 -0.024447 0.158 Uiso 1 1 calc R U . . .
C2_C:1 C -0.0533(4) 0.1319(3) -0.0362(3) 0.148(3) Uani 1 1 d D U . . .
C1M_C:1 C -0.0167(5) 0.1072(4) -0.0363(5) 0.236(8) Uani 1 1 d D U . . .
H1M1_C:1 H -0.026680 0.084461 -0.043725 0.331 Uiso 1 1 calc R U . . .
H1M2_C:1 H -0.000034 0.105754 -0.013731 0.331 Uiso 1 1 calc R U . . .
H1M3_C:1 H -0.000863 0.116203 -0.051541 0.331 Uiso 1 1 calc R U . . .
C1_C:1 C -0.0386(5) 0.1636(4) -0.0129(4) 0.203(7) Uani 1 1 d D U . . .
H1A_C:1 H -0.025141 0.179897 -0.024857 0.285 Uiso 1 1 calc R U . . .
H1B_C:1 H -0.019862 0.155867 0.007301 0.285 Uiso 1 1 calc R U . . .
H1C_C:1 H -0.061533 0.174641 -0.006733 0.285 Uiso 1 1 calc R U . . .
O2_C:1 O -0.0631(4) 0.1475(3) -0.0686(2) 0.210(4) Uani 1 1 d D U . . .
H2_C:1 H -0.083026 0.160167 -0.069863 0.273 Uiso 1 1 calc R U . . .
O4_C:1 O -0.1374(2) 0.15202(17) -0.04435(15) 0.123(2) Uani 1 1 d D U . . .
H4_C:1 H -0.124794 0.147612 -0.059162 0.160 Uiso 1 1 calc R U . . .
C3_C:1 C -0.0849(3) 0.1119(3) -0.0217(3) 0.140(3) Uani 1 1 d D U . . .
H3A_C:1 H -0.096887 0.094154 -0.037961 0.183 Uiso 1 1 calc R U . . .
H3B_C:1 H -0.071146 0.100212 -0.001062 0.183 Uiso 1 1 calc R U . . .
C1_C:2 C -0.2367(5) 0.0257(4) 0.3029(3) 0.191(6) Uani 1 1 d D U . . .
H1A_C:2 H -0.263415 0.033341 0.291631 0.267 Uiso 1 1 calc R U . . .
H1B_C:2 H -0.218254 0.028639 0.287954 0.267 Uiso 1 1 calc R U . . .
H1C_C:2 H -0.227422 0.039246 0.323163 0.267 Uiso 1 1 calc R U . . .
C5_C:2 C -0.3300(3) -0.0302(5) 0.3022(3) 0.182(6) Uani 1 1 d D U . . .
H5A_C:2 H -0.357558 -0.022087 0.295313 0.254 Uiso 1 1 calc R U . . .
H5B_C:2 H -0.315464 -0.015798 0.320378 0.254 Uiso 1 1 calc R U . . .
H5C_C:2 H -0.329948 -0.053826 0.309967 0.254 Uiso 1 1 calc R U . . .
O4_C:2 O -0.3330(4) -0.0491(6) 0.2447(3) 0.357(13) Uani 1 1 d D U . . .
H4_C:2 H -0.323584 -0.046810 0.227640 0.464 Uiso 1 1 calc R U . . .
C2_C:2 C -0.2383(4) -0.0130(4) 0.3125(3) 0.166(4) Uani 1 1 d D U . . .
O2_C:2 O -0.2555(2) -0.0136(3) 0.3421(2) 0.168(3) Uani 1 1 d D U . . .
H2_C:2 H -0.240546 -0.003049 0.357660 0.219 Uiso 1 1 calc R U . . .
C3_C:2 C -0.2667(4) -0.0335(4) 0.2832(3) 0.162(4) Uani 1 1 d D U . . .
H3A_C:2 H -0.255479 -0.030251 0.263134 0.211 Uiso 1 1 calc R U . . .
H3B_C:2 H -0.263034 -0.057955 0.289180 0.211 Uiso 1 1 calc R U . . .
C1M_C:2 C -0.1936(4) -0.0271(4) 0.3215(4) 0.171(5) Uani 1 1 d D U . . .
H1M1_C:2 H -0.178961 -0.016280 0.342017 0.239 Uiso 1 1 calc R U . . .
H1M2_C:2 H -0.180296 -0.021871 0.303193 0.239 Uiso 1 1 calc R U . . .
H1M3_C:2 H -0.193970 -0.051868 0.324659 0.239 Uiso 1 1 calc R U . . .
C4_C:2 C -0.3095(4) -0.0283(5) 0.2723(3) 0.181(5) Uani 1 1 d D U . . .
C1M_C:3 C -0.5626(5) 0.2676(5) -0.1197(3) 0.213(6) Uani 1 1 d D U . . .
H1M1_C:3 H -0.567430 0.267934 -0.144131 0.298 Uiso 1 1 calc R U . . .
H1M2_C:3 H -0.542203 0.284527 -0.110498 0.298 Uiso 1 1 calc R U . . .
H1M3_C:3 H -0.587404 0.272927 -0.112689 0.298 Uiso 1 1 calc R U . . .
C5_C:3 C -0.5031(5) 0.1618(4) -0.1551(3) 0.189(5) Uani 1 1 d D U . . .
H5A_C:3 H -0.495677 0.138107 -0.149025 0.264 Uiso 1 1 calc R U . . .
H5B_C:3 H -0.480724 0.173285 -0.161850 0.264 Uiso 1 1 calc R U . . .
H5C_C:3 H -0.526442 0.162059 -0.173738 0.264 Uiso 1 1 calc R U . . .
O4_C:3 O -0.5372(4) 0.1584(4) -0.1106(4) 0.240(5) Uani 1 1 d D U . . .
H4_C:3 H -0.558514 0.168320 -0.109631 0.313 Uiso 1 1 calc R U . . .
O2_C:3 O -0.5862(4) 0.2147(4) -0.1064(3) 0.251(6) Uani 1 1 d D U . . .
H2_C:3 H -0.596874 0.223975 -0.092183 0.327 Uiso 1 1 calc R U . . .
C3_C:3 C -0.5309(5) 0.2134(5) -0.1335(4) 0.192(5) Uani 1 1 d D U . . .
H3A_C:3 H -0.552606 0.210538 -0.153578 0.249 Uiso 1 1 calc R U . . .
H3B_C:3 H -0.510431 0.228246 -0.139835 0.249 Uiso 1 1 calc R U . . .
C1_C:3 C -0.5220(6) 0.2322(6) -0.0718(3) 0.255(9) Uani 1 1 d D U . . .
H1A_C:3 H -0.502709 0.250915 -0.069546 0.357 Uiso 1 1 calc R U . . .
H1B_C:3 H -0.507709 0.210432 -0.067663 0.357 Uiso 1 1 calc R U . . .
H1C_C:3 H -0.538841 0.235157 -0.055538 0.357 Uiso 1 1 calc R U . . .
C2_C:3 C -0.5481(4) 0.2322(4) -0.1070(3) 0.181(4) Uani 1 1 d D U . . .
C4_C:3 C -0.5132(6) 0.1805(5) -0.1248(4) 0.209(6) Uani 1 1 d D U . . .
C2_C:4 C 0.0613(5) 0.2875(4) 0.3810(4) 0.192(5) Uani 1 1 d D U . . .
C4_C:4 C 0.0763(4) 0.2871(4) 0.4480(4) 0.188(5) Uani 1 1 d D U . . .
C5_C:4 C 0.1193(3) 0.2957(3) 0.4476(2) 0.149(4) Uani 1 1 d D U . . .
H5A_C:4 H 0.131704 0.307542 0.468253 0.208 Uiso 1 1 calc R U . . .
H5B_C:4 H 0.119979 0.310507 0.428457 0.208 Uiso 1 1 calc R U . . .
H5C_C:4 H 0.134048 0.274658 0.445681 0.208 Uiso 1 1 calc R U . . .
C1M_C:4 C 0.0415(5) 0.3240(4) 0.3810(3) 0.212(7) Uani 1 1 d D U . . .
H1M1_C:4 H 0.058916 0.338715 0.397227 0.297 Uiso 1 1 calc R U . . .
H1M2_C:4 H 0.015534 0.321802 0.386998 0.297 Uiso 1 1 calc R U . . .
H1M3_C:4 H 0.037887 0.334121 0.358695 0.297 Uiso 1 1 calc R U . . .
C3_C:4 C 0.0653(6) 0.2686(5) 0.4154(4) 0.227(7) Uani 1 1 d D U . . .
H3A_C:4 H 0.039391 0.257230 0.414884 0.295 Uiso 1 1 calc R U . . .
H3B_C:4 H 0.085279 0.250280 0.416097 0.295 Uiso 1 1 calc R U . . .
O2_C:4 O 0.1031(3) 0.2903(3) 0.3772(2) 0.185(3) Uani 1 1 d D U . . .
H2_C:4 H 0.103527 0.299441 0.358906 0.240 Uiso 1 1 calc R U . . .
O4_C:4 O 0.0725(5) 0.2677(5) 0.4773(3) 0.348(12) Uani 1 1 d D U . . .
H4_C:4 H 0.048501 0.262814 0.476127 0.453 Uiso 1 1 calc R U . . .
C1_C:4 C 0.0416(5) 0.2661(3) 0.3524(3) 0.197(6) Uani 1 1 d D U . . .
H1A_C:4 H 0.051739 0.272250 0.332632 0.276 Uiso 1 1 calc R U . . .
H1B_C:4 H 0.012689 0.269876 0.347864 0.276 Uiso 1 1 calc R U . . .
H1C_C:4 H 0.047299 0.241994 0.357724 0.276 Uiso 1 1 calc R U . . .
C4_C:5 C -0.1885(5) -0.2365(5) 0.2274(3) 0.201(7) Uani 1 1 d D U . . .
C1M_C:5 C -0.3003(4) -0.2298(4) 0.1806(4) 0.184(5) Uani 1 1 d D U . . .
H1M1_C:5 H -0.299710 -0.211566 0.164409 0.258 Uiso 1 1 calc R U . . .
H1M2_C:5 H -0.308514 -0.220393 0.200167 0.258 Uiso 1 1 calc R U . . .
H1M3_C:5 H -0.319335 -0.247414 0.170366 0.258 Uiso 1 1 calc R U . . .
O2_C:5 O -0.2416(4) -0.2452(4) 0.1612(2) 0.228(5) Uani 1 1 d D U . . .
H2_C:5 H -0.256232 -0.256447 0.145949 0.296 Uiso 1 1 calc R U . . .
O4_C:5 O -0.1737(3) -0.2264(3) 0.1976(2) 0.200(4) Uani 1 1 d D U . . .
H4_C:5 H -0.192608 -0.218678 0.183052 0.259 Uiso 1 1 calc R U . . .
C3_C:5 C -0.2336(4) -0.2242(4) 0.2176(3) 0.179(5) Uani 1 1 d D U . . .
H3A_C:5 H -0.245007 -0.224647 0.237762 0.233 Uiso 1 1 calc R U . . .
H3B_C:5 H -0.234280 -0.200274 0.209755 0.233 Uiso 1 1 calc R U . . .
C5_C:5 C -0.1679(4) -0.2119(3) 0.2555(3) 0.155(4) Uani 1 1 d D U . . .
H5A_C:5 H -0.139829 -0.218451 0.263215 0.217 Uiso 1 1 calc R U . . .
H5B_C:5 H -0.181378 -0.213143 0.274212 0.217 Uiso 1 1 calc R U . . .
H5C_C:5 H -0.169372 -0.188486 0.246930 0.217 Uiso 1 1 calc R U . . .
C2_C:5 C -0.2592(4) -0.2453(4) 0.1912(3) 0.161(4) Uani 1 1 d D U . . .
C1_C:5 C -0.2628(5) -0.2841(4) 0.1997(4) 0.191(5) Uani 1 1 d D U . . .
H1A_C:5 H -0.279793 -0.295727 0.180664 0.268 Uiso 1 1 calc R U . . .
H1B_C:5 H -0.274678 -0.286272 0.219267 0.268 Uiso 1 1 calc R U . . .
H1C_C:5 H -0.236226 -0.294536 0.204523 0.268 Uiso 1 1 calc R U . . .
C1_C:6 C 0.4302(3) 0.1044(3) 0.43002(18) 0.117(3) Uani 1 1 d D U . . .
H1A_C:6 H 0.449922 0.104146 0.415946 0.164 Uiso 1 1 calc R U . . .
H1B_C:6 H 0.410436 0.122260 0.422258 0.164 Uiso 1 1 calc R U . . .
H1C_C:6 H 0.416856 0.082195 0.428689 0.164 Uiso 1 1 calc R U . . .
C4_C:6 C 0.3794(4) 0.1116(3) 0.4863(3) 0.142(4) Uani 1 1 d D U . . .
C5_C:6 C 0.3622(3) 0.0868(2) 0.4591(2) 0.125(3) Uani 1 1 d D U . . .
H5A_C:6 H 0.335236 0.080255 0.461095 0.175 Uiso 1 1 calc R U . . .
H5B_C:6 H 0.379124 0.066441 0.461141 0.175 Uiso 1 1 calc R U . . .
H5C_C:6 H 0.360950 0.097491 0.437351 0.175 Uiso 1 1 calc R U . . .
O4_C:6 O 0.3477(4) 0.1322(3) 0.4957(4) 0.241(6) Uani 1 1 d D U . . .
H4_C:6 H 0.357677 0.144807 0.511789 0.314 Uiso 1 1 calc R U . . .
C3_C:6 C 0.4163(5) 0.1315(3) 0.4803(3) 0.165(4) Uani 1 1 d D U . . .
H3A_C:6 H 0.428755 0.142738 0.501579 0.215 Uiso 1 1 calc R U . . .
H3B_C:6 H 0.406225 0.149816 0.464079 0.215 Uiso 1 1 calc R U . . .
C1M_C:6 C 0.4881(5) 0.1331(6) 0.4643(4) 0.227(8) Uani 1 1 d D U . . .
H1M1_C:6 H 0.496041 0.147222 0.484328 0.318 Uiso 1 1 calc R U . . .
H1M2_C:6 H 0.481349 0.147780 0.444587 0.318 Uiso 1 1 calc R U . . .
H1M3_C:6 H 0.510203 0.117986 0.462290 0.318 Uiso 1 1 calc R U . . .
O2_C:6 O 0.4659(4) 0.0802(3) 0.4865(3) 0.243(5) Uani 1 1 d D U . . .
H2_C:6 H 0.484564 0.071417 0.479229 0.315 Uiso 1 1 calc R U . . .
C2_C:6 C 0.4518(4) 0.1117(4) 0.4670(3) 0.157(4) Uani 1 1 d D U . . .
C4_C:7 C -0.0204(6) 0.0654(4) 0.3737(5) 0.215(7) Uani 1 1 d D U . . .
C1_C:7 C -0.0634(8) -0.0226(6) 0.3774(5) 0.330(14) Uani 1 1 d D U . . .
H1A_C:7 H -0.045763 -0.032348 0.363972 0.462 Uiso 1 1 calc R U . . .
H1B_C:7 H -0.086994 -0.012737 0.362535 0.462 Uiso 1 1 calc R U . . .
H1C_C:7 H -0.071773 -0.040547 0.390976 0.462 Uiso 1 1 calc R U . . .
C2_C:7 C -0.0404(5) 0.0062(4) 0.4008(5) 0.222(7) Uani 1 1 d D U . . .
O2_C:7 O -0.0169(4) -0.0149(6) 0.4285(4) 0.372(12) Uani 1 1 d D U . . .
H2_C:7 H -0.002574 -0.028656 0.420718 0.484 Uiso 1 1 calc R U . . .
C1M_C:7 C -0.0709(7) 0.0252(5) 0.4184(7) 0.354(14) Uani 1 1 d D U . . .
H1M1_C:7 H -0.083005 0.008667 0.431185 0.496 Uiso 1 1 calc R U . . .
H1M2_C:7 H -0.091756 0.035948 0.401507 0.496 Uiso 1 1 calc R U . . .
H1M3_C:7 H -0.056698 0.042641 0.433562 0.496 Uiso 1 1 calc R U . . .
C3_C:7 C -0.0214(6) 0.0277(4) 0.3759(5) 0.235(7) Uani 1 1 d D U . . .
H3A_C:7 H 0.006714 0.020134 0.379476 0.305 Uiso 1 1 calc R U . . .
H3B_C:7 H -0.034627 0.019667 0.353285 0.305 Uiso 1 1 calc R U . . .
O4_C:7 O -0.0451(4) 0.0904(3) 0.3860(3) 0.242(5) Uani 1 1 d D U . . .
H4_C:7 H -0.059339 0.080422 0.397241 0.315 Uiso 1 1 calc R U . . .
C5_C:7 C -0.0043(5) 0.0814(4) 0.3450(4) 0.203(6) Uani 1 1 d D U . . .
H5A_C:7 H -0.026202 0.092376 0.329243 0.284 Uiso 1 1 calc R U . . .
H5B_C:7 H 0.007463 0.063484 0.333512 0.284 Uiso 1 1 calc R U . . .
H5C_C:7 H 0.016134 0.098354 0.354060 0.284 Uiso 1 1 calc R U . . .
C4_C:8 C -0.4185(5) -0.0410(6) -0.0527(4) 0.262(11) Uani 1 1 d D U . . .
C5_C:8 C -0.4253(6) -0.0182(6) -0.0235(4) 0.256(9) Uani 1 1 d D U . . .
H5A_C:8 H -0.404004 -0.022281 -0.003758 0.358 Uiso 1 1 calc R U . . .
H5B_C:8 H -0.451168 -0.023762 -0.018358 0.358 Uiso 1 1 calc R U . . .
H5C_C:8 H -0.425111 0.005861 -0.029953 0.358 Uiso 1 1 calc R U . . .
O2_C:8 O -0.3946(4) -0.0497(5) -0.1186(4) 0.317(9) Uani 1 1 d D U . . .
H2_C:8 H -0.392594 -0.060964 -0.135445 0.412 Uiso 1 1 calc R U . . .
C3_C:8 C -0.4422(6) -0.0255(5) -0.0870(4) 0.227(7) Uani 1 1 d D U . . .
H3A_C:8 H -0.470975 -0.025231 -0.086711 0.295 Uiso 1 1 calc R U . . .
H3B_C:8 H -0.433674 -0.001473 -0.088337 0.295 Uiso 1 1 calc R U . . .
O4_C:8 O -0.3804(3) -0.0531(3) -0.0534(3) 0.199(4) Uani 1 1 d D U . . .
H4_C:8 H -0.370759 -0.063068 -0.035441 0.258 Uiso 1 1 calc R U . . .
C1M_C:8 C -0.4561(10) -0.0800(7) -0.1149(9) 0.433(19) Uani 1 1 d D U . . .
H1M1_C:8 H -0.483168 -0.076845 -0.111302 0.606 Uiso 1 1 calc R U . . .
H1M2_C:8 H -0.439857 -0.092063 -0.095741 0.606 Uiso 1 1 calc R U . . .
H1M3_C:8 H -0.457179 -0.093440 -0.135177 0.606 Uiso 1 1 calc R U . . .
C1_C:8 C -0.4562(6) -0.0262(9) -0.1503(5) 0.40(2) Uani 1 1 d D U . . .
H1A_C:8 H -0.450618 -0.038704 -0.169460 0.554 Uiso 1 1 calc R U . . .
H1B_C:8 H -0.445524 -0.003042 -0.150047 0.554 Uiso 1 1 calc R U . . .
H1C_C:8 H -0.485126 -0.025213 -0.152065 0.554 Uiso 1 1 calc R U . . .
C2_C:8 C -0.4369(5) -0.0442(6) -0.1187(4) 0.225(7) Uani 1 1 d D U . . .
C1M_C:9 C 0.3472(6) 0.2722(10) 0.3131(8) 0.44(2) Uani 1 1 d D U . . .
H1M1_C:9 H 0.363841 0.269207 0.335532 0.612 Uiso 1 1 calc R U . . .
H1M2_C:9 H 0.343859 0.250125 0.301558 0.612 Uiso 1 1 calc R U . . .
H1M3_C:9 H 0.321027 0.281068 0.314694 0.612 Uiso 1 1 calc R U . . .
O2_C:9 O 0.3904(5) 0.2761(5) 0.2747(7) 0.474(17) Uani 1 1 d D U . . .
H2_C:9 H 0.413825 0.273776 0.285785 0.616 Uiso 1 1 calc R U . . .
C4_C:9 C 0.4101(17) 0.3530(9) 0.2985(10) 0.59(3) Uani 1 1 d D U . . .
C5_C:9 C 0.3895(9) 0.3879(8) 0.2911(12) 0.52(3) Uani 1 1 d D U . . .
H5A_C:9 H 0.370905 0.387195 0.269296 0.734 Uiso 1 1 calc R U . . .
H5B_C:9 H 0.409607 0.405582 0.290943 0.734 Uiso 1 1 calc R U . . .
H5C_C:9 H 0.374689 0.393173 0.308404 0.734 Uiso 1 1 calc R U . . .
C1_C:9 C 0.3345(10) 0.3179(10) 0.2674(9) 0.64(4) Uani 1 1 d D U . . .
H1A_C:9 H 0.346950 0.336886 0.257906 0.893 Uiso 1 1 calc R U . . .
H1B_C:9 H 0.314502 0.326818 0.278942 0.893 Uiso 1 1 calc R U . . .
H1C_C:9 H 0.321666 0.302488 0.249510 0.893 Uiso 1 1 calc R U . . .
C3_C:9 C 0.3950(17) 0.3254(11) 0.3182(11) 0.68(3) Uani 1 1 d D U . . .
H3A_C:9 H 0.378800 0.335746 0.332832 0.879 Uiso 1 1 calc R U . . .
H3B_C:9 H 0.417918 0.313517 0.332544 0.879 Uiso 1 1 calc R U . . .
C2_C:9 C 0.3677(9) 0.2977(9) 0.2932(9) 0.51(2) Uani 1 1 d D U . . .
O4_C:9 O 0.4247(8) 0.3423(7) 0.2695(10) 0.60(3) Uani 1 1 d D U . . .
H4_C:9 H 0.430986 0.321681 0.271383 0.779 Uiso 1 1 calc R U . . .
C1_C:10 C 0.1519(9) 0.4628(7) 0.1788(7) 0.395(17) Uani 1 1 d D U . . .
H1A_C:10 H 0.141199 0.485739 0.172929 0.553 Uiso 1 1 calc R U . . .
H1B_C:10 H 0.140184 0.446854 0.160940 0.553 Uiso 1 1 calc R U . . .
H1C_C:10 H 0.180934 0.463125 0.181466 0.553 Uiso 1 1 calc R U . . .
C1M_C:10 C 0.0981(7) 0.4634(5) 0.2124(7) 0.326(13) Uani 1 1 d D U . . .
H1M1_C:10 H 0.079097 0.444862 0.204849 0.457 Uiso 1 1 calc R U . . .
H1M2_C:10 H 0.091937 0.482694 0.196986 0.457 Uiso 1 1 calc R U . . .
H1M3_C:10 H 0.095955 0.470651 0.234800 0.457 Uiso 1 1 calc R U . . .
C3_C:10 C 0.1364(6) 0.4105(5) 0.2135(9) 0.345(14) Uani 1 1 d D U . . .
H3A_C:10 H 0.149090 0.402864 0.195276 0.448 Uiso 1 1 calc R U . . .
H3B_C:10 H 0.155007 0.403375 0.234405 0.448 Uiso 1 1 calc R U . . .
C2_C:10 C 0.1407(7) 0.4508(6) 0.2134(7) 0.316(12) Uani 1 1 d D U . . .
O4_C:10 O 0.0812(12) 0.3727(11) 0.1799(8) 0.63(3) Uani 1 1 d D U . . .
H4_C:10 H 0.068518 0.387812 0.167641 0.813 Uiso 1 1 calc R U . . .
C4_C:10 C 0.1034(11) 0.3882(7) 0.2112(9) 0.43(2) Uani 1 1 d D U . . .
O2_C:10 O 0.1729(7) 0.4638(7) 0.2410(7) 0.437(14) Uani 1 1 d D U . . .
H2_C:10 H 0.194637 0.454786 0.239697 0.568 Uiso 1 1 calc R U . . .
C5_C:10 C 0.1123(7) 0.3569(4) 0.2355(7) 0.345(14) Uani 1 1 d D U . . .
H5A_C:10 H 0.128385 0.340189 0.226520 0.483 Uiso 1 1 calc R U . . .
H5B_C:10 H 0.087043 0.346427 0.237599 0.483 Uiso 1 1 calc R U . . .
H5C_C:10 H 0.126914 0.364637 0.257430 0.483 Uiso 1 1 calc R U . . .
C3_D:101 C -0.0213(8) -0.0848(9) 0.0863(7) 0.43(2) Uani 1 1 d D U . . .
H3A_D:101 H 0.004969 -0.084737 0.079965 0.556 Uiso 1 1 calc R U . . .
H3B_D:101 H -0.017505 -0.075568 0.109211 0.556 Uiso 1 1 calc R U . . .
C2_D:101 C -0.0504(8) -0.0622(8) 0.0623(7) 0.435(19) Uani 1 1 d D U . . .
H2_D:101 H -0.035370 -0.040197 0.063418 0.565 Uiso 1 1 calc R U . . .
C1_D:101 C -0.0875(9) -0.0517(12) 0.0748(7) 0.43(2) Uani 1 1 d D U . . .
H1A_D:101 H -0.093522 -0.027497 0.068956 0.553 Uiso 1 1 calc R U . . .
H1B_D:101 H -0.110431 -0.065490 0.063066 0.553 Uiso 1 1 calc R U . . .
O3_D:101 O -0.0355(13) -0.1178(8) 0.0856(9) 0.81(5) Uani 1 1 d D U . . .
H3_D:101 H -0.054975 -0.118450 0.094826 1.056 Uiso 1 1 calc R U . . .
O2_D:101 O -0.0512(10) -0.0733(10) 0.0289(6) 0.504(19) Uani 1 1 d D U . . .
H2A_D:101 H -0.045314 -0.094060 0.029042 0.655 Uiso 1 1 calc R U . . .
O1_D:101 O -0.0838(11) -0.0557(11) 0.1099(7) 0.53(2) Uani 1 1 d D U . . .
H1_D:101 H -0.082008 -0.076445 0.114794 0.683 Uiso 1 1 calc R U . . .
C3_D:102 C -0.2591(6) -0.1591(6) 0.1121(6) 0.274(8) Uani 1 1 d D U . . .
H3A_D:102 H -0.273055 -0.171205 0.127496 0.357 Uiso 1 1 calc R U . . .
H3B_D:102 H -0.265336 -0.134507 0.112897 0.357 Uiso 1 1 calc R U . . .
O1_D:102 O -0.1600(5) -0.1538(5) 0.1756(5) 0.329(9) Uani 1 1 d D U . . .
H1_D:102 H -0.157786 -0.174709 0.179564 0.427 Uiso 1 1 calc R U . . .
O2_D:102 O -0.1919(5) -0.1510(4) 0.1004(4) 0.268(6) Uani 1 1 d D U . . .
H2_D:102 H -0.175496 -0.136353 0.109940 0.349 Uiso 1 1 calc R U . . .
O3_D:102 O -0.2735(9) -0.1719(10) 0.0783(7) 0.50(2) Uani 1 1 d D U . . .
H3_D:102 H -0.270567 -0.193074 0.078089 0.649 Uiso 1 1 calc R U . . .
C2_D:102 C -0.2134(6) -0.1646(6) 0.1238(5) 0.261(8) Uani 1 1 d D U . . .
H2A_D:102 H -0.207770 -0.189573 0.126496 0.339 Uiso 1 1 calc R U . . .
C1_D:102 C -0.1990(6) -0.1466(6) 0.1580(5) 0.244(7) Uani 1 1 d D U . . .
H1A_D:102 H -0.201283 -0.121701 0.154360 0.317 Uiso 1 1 calc R U . . .
H1B_D:102 H -0.217588 -0.152924 0.172427 0.317 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
C_A:1 N_A:1 1.508(9) . ?
C1_A:1 N_A:1 1.510(9) . ?
C2_A:1 N_A:1 1.493(9) . ?
C3_A:1 C4_A:1 1.3900 . ?
C3_A:1 C8_A:1 1.3900 . ?
C3_A:1 N_A:1 1.498(5) . ?
C4_A:1 C5_A:1 1.3900 . ?
C5_A:1 C6_A:1 1.3900 . ?
C6_A:1 C7_A:1 1.3900 . ?
C6_A:1 C9_A:1 1.546(10) . ?
C7_A:1 C8_A:1 1.3900 . ?
C9_A:1 C10_A:1 1.314(13) . ?
C9_A:1 C28_A:1 1.434(13) . ?
C10_A:1 N7_A:1 1.425(11) . ?
C10_A:1 C11_A:1 1.464(13) . ?
C11_A:1 C12_A:1 1.339(13) . ?
C12_A:1 C13_A:1 1.405(12) . ?
C13_A:1 N7_A:1 1.401(11) . ?
C13_A:1 C14_A:1 1.424(13) . ?
C14_A:1 C15_A:1 1.370(13) . ?
C14_A:1 C47_A:1 1.479(11) . ?
C15_A:1 C16_A:1 1.416(13) . ?
C15_A:1 N1_A:1 1.421(11) . ?
C16_A:1 C17_A:1 1.316(13) . ?
C17_A:1 C18_A:1 1.549(13) . ?
C18_A:1 N1_A:1 1.336(11) . ?
C18_A:1 C19_A:1 1.387(12) . ?
C19_A:1 C20_A:1 1.476(13) . ?
C19_A:1 C38_A:1 1.483(10) . ?
C20_A:1 N2_A:1 1.327(12) . ?
C20_A:1 C21_A:1 1.416(12) . ?
C21_A:1 C22_A:1 1.328(13) . ?
C22_A:1 C23_A:1 1.433(13) . ?
C23_A:1 N2_A:1 1.371(12) . ?
C23_A:1 C24_A:1 1.404(13) . ?
C24_A:1 C25_A:1 1.444(13) . ?
C24_A:1 C29_A:1 1.501(10) . ?
C25_A:1 N3_A:1 1.338(12) . ?
C25_A:1 C26_A:1 1.429(15) . ?
C26_A:1 C27_A:1 1.404(13) . ?
C27_A:1 C28_A:1 1.282(13) . ?
C28_A:1 N3_A:1 1.442(12) . ?
C29_A:1 C30_A:1 1.3900 . ?
C29_A:1 C34_A:1 1.3900 . ?
C30_A:1 C31_A:1 1.3900 . ?
C31_A:1 C32_A:1 1.3900 . ?
C32_A:1 C33_A:1 1.3900 . ?
C32_A:1 N4_A:1 1.495(8) . ?
C33_A:1 C34_A:1 1.3900 . ?
C35_A:1 N4_A:1 1.497(11) . ?
C36_A:1 N4_A:1 1.519(12) . ?
C37_A:1 N4_A:1 1.486(12) . ?
C38_A:1 C39_A:1 1.3900 . ?
C38_A:1 C43_A:1 1.3900 . ?
C39_A:1 C40_A:1 1.3900 . ?
C40_A:1 C41_A:1 1.3900 . ?
C41_A:1 C42_A:1 1.3900 . ?
C41_A:1 N5_A:1 1.490(7) . ?
C42_A:1 C43_A:1 1.3900 . ?
C44_A:1 N5_A:1 1.485(10) . ?
C45_A:1 N5_A:1 1.491(10) . ?
C46_A:1 N5_A:1 1.517(9) . ?
C47_A:1 C48_A:1 1.3900 . ?
C47_A:1 C52_A:1 1.3900 . ?
C48_A:1 C49_A:1 1.3900 . ?
C49_A:1 C50_A:1 1.3900 . ?
C50_A:1 C51_A:1 1.3900 . ?
C50_A:1 N6_A:1 1.511(9) . ?
C51_A:1 C52_A:1 1.3900 . ?
C53_A:1 N6_A:1 1.499(12) . ?
C54_A:1 N6_A:1 1.507(12) . ?
C55_A:1 N6_A:1 1.514(11) . ?
C_A:2 N_A:2 1.578(13) . ?
C1_A:2 N_A:2 1.539(12) . ?
C2_A:2 N_A:2 1.526(12) . ?
C3_A:2 C4_A:2 1.3900 . ?
C3_A:2 C8_A:2 1.3900 . ?
C3_A:2 N_A:2 1.506(6) . ?
C4_A:2 C5_A:2 1.3900 . ?
C5_A:2 C6_A:2 1.3900 . ?
C6_A:2 C7_A:2 1.3900 . ?
C6_A:2 C9_A:2 1.472(13) . ?
C7_A:2 C8_A:2 1.3900 . ?
C9_A:2 C10_A:2 1.341(15) . ?
C9_A:2 C28_A:2 1.467(13) . ?
C10_A:2 N7_A:2 1.294(13) . ?
C10_A:2 C11_A:2 1.447(14) . ?
C11_A:2 C12_A:2 1.412(14) . ?
C12_A:2 C13_A:2 1.381(15) . ?
C13_A:2 C14_A:2 1.380(16) . ?
C13_A:2 N7_A:2 1.406(14) . ?
C14_A:2 C15_A:2 1.445(15) . ?
C14_A:2 C47_A:2 1.492(13) . ?
C15_A:2 N1_A:2 1.364(13) . ?
C15_A:2 C16_A:2 1.426(15) . ?
C16_A:2 C17_A:2 1.360(13) . ?
C17_A:2 C18_A:2 1.452(14) . ?
C18_A:2 C19_A:2 1.382(14) . ?
C18_A:2 N1_A:2 1.474(13) . ?
C19_A:2 C20_A:2 1.444(15) . ?
C19_A:2 C38_A:2 1.496(12) . ?
C20_A:2 C21_A:2 1.300(13) . ?
C20_A:2 N2_A:2 1.425(14) . ?
C21_A:2 C22_A:2 1.351(14) . ?
C22_A:2 C23_A:2 1.482(14) . ?
C23_A:2 C24_A:2 1.329(15) . ?
C23_A:2 N2_A:2 1.381(13) . ?
C24_A:2 C25_A:2 1.451(14) . ?
C24_A:2 C29_A:2 1.473(12) . ?
C25_A:2 N3_A:2 1.423(12) . ?
C25_A:2 C26_A:2 1.424(15) . ?
C26_A:2 C27_A:2 1.354(13) . ?
C27_A:2 C28_A:2 1.439(14) . ?
C28_A:2 N3_A:2 1.381(12) . ?
C29_A:2 C30_A:2 1.3900 . ?
C29_A:2 C34_A:2 1.3900 . ?
C30_A:2 C31_A:2 1.3900 . ?
C31_A:2 C32_A:2 1.3900 . ?
C32_A:2 C33_A:2 1.3900 . ?
C32_A:2 N4_A:2 1.488(9) . ?
C33_A:2 C34_A:2 1.3900 . ?
C35_A:2 N4_A:2 1.500(11) . ?
C36_A:2 N4_A:2 1.496(11) . ?
C37_A:2 N4_A:2 1.471(11) . ?
C38_A:2 C39_A:2 1.3900 . ?
C38_A:2 C43_A:2 1.3900 . ?
C39_A:2 C40_A:2 1.3900 . ?
C40_A:2 C41_A:2 1.3900 . ?
C41_A:2 C42_A:2 1.3900 . ?
C41_A:2 N5_A:2 1.475(9) . ?
C42_A:2 C43_A:2 1.3900 . ?
C44_A:2 N5_A:2 1.504(12) . ?
C45_A:2 N5_A:2 1.506(12) . ?
C46_A:2 N5_A:2 1.488(12) . ?
C47_A:2 C48_A:2 1.3900 . ?
C47_A:2 C52_A:2 1.3900 . ?
C48_A:2 C49_A:2 1.3900 . ?
C49_A:2 C50_A:2 1.3900 . ?
C50_A:2 C51_A:2 1.3900 . ?
C50_A:2 N6_A:2 1.485(11) . ?
C51_A:2 C52_A:2 1.3900 . ?
C53_A:2 N6_A:2 1.494(13) . ?
C54_A:2 N6_A:2 1.513(13) . ?
C55_A:2 N6_A:2 1.508(13) . ?
C_A:3 N_A:3 1.479(14) . ?
C1_A:3 N_A:3 1.483(13) . ?
C2_A:3 N_A:3 1.493(13) . ?
C3_A:3 C4_A:3 1.3900 . ?
C3_A:3 C8_A:3 1.3900 . ?
C3_A:3 N_A:3 1.491(7) . ?
C4_A:3 C5_A:3 1.3900 . ?
C5_A:3 C6_A:3 1.3900 . ?
C6_A:3 C7_A:3 1.3900 . ?
C6_A:3 C9_A:3 1.486(11) . ?
C7_A:3 C8_A:3 1.3900 . ?
C9_A:3 C28_A:3 1.364(14) . ?
C9_A:3 C10_A:3 1.431(13) . ?
C10_A:3 N7_A:3 1.419(11) . ?
C10_A:3 C11_A:3 1.425(13) . ?
C11_A:3 C12_A:3 1.317(12) . ?
C12_A:3 C13_A:3 1.487(12) . ?
C13_A:3 N7_A:3 1.318(11) . ?
C13_A:3 C14_A:3 1.395(12) . ?
C14_A:3 C15_A:3 1.372(12) . ?
C14_A:3 C47_A:3 1.532(10) . ?
C15_A:3 N1_A:3 1.409(12) . ?
C15_A:3 C16_A:3 1.439(13) . ?
C16_A:3 C17_A:3 1.436(13) . ?
C17_A:3 C18_A:3 1.422(14) . ?
C18_A:3 C19_A:3 1.380(14) . ?
C18_A:3 N1_A:3 1.445(12) . ?
C19_A:3 C20_A:3 1.368(13) . ?
C19_A:3 C38_A:3 1.554(10) . ?
C20_A:3 N2_A:3 1.331(11) . ?
C20_A:3 C21_A:3 1.535(14) . ?
C21_A:3 C22_A:3 1.328(14) . ?
C22_A:3 C23_A:3 1.509(14) . ?
C23_A:3 N2_A:3 1.399(13) . ?
C23_A:3 C24_A:3 1.403(13) . ?
C24_A:3 C25_A:3 1.448(13) . ?
C24_A:3 C29_A:3 1.505(10) . ?
C25_A:3 N3_A:3 1.306(11) . ?
C25_A:3 C26_A:3 1.351(13) . ?
C26_A:3 C27_A:3 1.298(13) . ?
C27_A:3 C28_A:3 1.474(14) . ?
C28_A:3 N3_A:3 1.336(12) . ?
C29_A:3 C30_A:3 1.3900 . ?
C29_A:3 C34_A:3 1.3900 . ?
C30_A:3 C31_A:3 1.3900 . ?
C31_A:3 C32_A:3 1.3900 . ?
C32_A:3 C33_A:3 1.3900 . ?
C32_A:3 N4_A:3 1.519(7) . ?
C33_A:3 C34_A:3 1.3900 . ?
C35_A:3 N4_A:3 1.498(11) . ?
C36_A:3 N4_A:3 1.504(9) . ?
C37_A:3 N4_A:3 1.502(11) . ?
C38_A:3 C39_A:3 1.3900 . ?
C38_A:3 C43_A:3 1.3900 . ?
C39_A:3 C40_A:3 1.3900 . ?
C40_A:3 C41_A:3 1.3900 . ?
C41_A:3 C42_A:3 1.3900 . ?
C41_A:3 N5_A:3 1.486(8) . ?
C42_A:3 C43_A:3 1.3900 . ?
C44_A:3 N5_A:3 1.487(11) . ?
C45_A:3 N5_A:3 1.496(10) . ?
C46_A:3 N5_A:3 1.463(11) . ?
C47_A:3 C48_A:3 1.3900 . ?
C47_A:3 C52_A:3 1.3900 . ?
C48_A:3 C49_A:3 1.3900 . ?
C49_A:3 C50_A:3 1.3900 . ?
C50_A:3 C51_A:3 1.3900 . ?
C50_A:3 N6_A:3 1.504(8) . ?
C51_A:3 C52_A:3 1.3900 . ?
C53_A:3 N6_A:3 1.503(11) . ?
C54_A:3 N6_A:3 1.496(11) . ?
C55_A:3 N6_A:3 1.515(11) . ?
C_A:4 N_A:4 1.594(13) . ?
C1_A:4 N_A:4 1.478(14) . ?
C2_A:4 N_A:4 1.491(13) . ?
C3_A:4 C4_A:4 1.3900 . ?
C3_A:4 C8_A:4 1.3900 . ?
C3_A:4 N_A:4 1.513(7) . ?
C4_A:4 C5_A:4 1.3900 . ?
C5_A:4 C6_A:4 1.3900 . ?
C6_A:4 C7_A:4 1.3900 . ?
C6_A:4 C9_A:4 1.584(12) . ?
C7_A:4 C8_A:4 1.3900 . ?
C9_A:4 C28_A:4 1.238(13) . ?
C9_A:4 C10_A:4 1.428(14) . ?
C10_A:4 N7_A:4 1.329(12) . ?
C10_A:4 C11_A:4 1.441(13) . ?
C11_A:4 C12_A:4 1.336(13) . ?
C12_A:4 C13_A:4 1.419(13) . ?
C13_A:4 N7_A:4 1.393(12) . ?
C13_A:4 C14_A:4 1.434(14) . ?
C14_A:4 C47_A:4 1.428(10) . ?
C14_A:4 C15_A:4 1.446(13) . ?
C15_A:4 N1_A:4 1.360(11) . ?
C15_A:4 C16_A:4 1.470(13) . ?
C16_A:4 C17_A:4 1.262(13) . ?
C17_A:4 C18_A:4 1.422(14) . ?
C18_A:4 N1_A:4 1.367(12) . ?
C18_A:4 C19_A:4 1.411(13) . ?
C19_A:4 C20_A:4 1.392(13) . ?
C19_A:4 C38_A:4 1.450(11) . ?
C20_A:4 C21_A:4 1.423(13) . ?
C20_A:4 N2_A:4 1.437(12) . ?
C21_A:4 C22_A:4 1.289(12) . ?
C22_A:4 C23_A:4 1.480(14) . ?
C23_A:4 N2_A:4 1.333(11) . ?
C23_A:4 C24_A:4 1.427(14) . ?
C24_A:4 C25_A:4 1.378(14) . ?
C24_A:4 C29_A:4 1.507(11) . ?
C25_A:4 N3_A:4 1.392(11) . ?
C25_A:4 C26_A:4 1.454(14) . ?
C26_A:4 C27_A:4 1.332(13) . ?
C27_A:4 C28_A:4 1.528(14) . ?
C28_A:4 N3_A:4 1.482(13) . ?
C29_A:4 C30_A:4 1.3900 . ?
C29_A:4 C34_A:4 1.3900 . ?
C30_A:4 C31_A:4 1.3900 . ?
C31_A:4 C32_A:4 1.3900 . ?
C32_A:4 C33_A:4 1.3900 . ?
C32_A:4 N4_A:4 1.465(9) . ?
C33_A:4 C34_A:4 1.3900 . ?
C35_A:4 N4_A:4 1.475(12) . ?
C36_A:4 N4_A:4 1.486(12) . ?
C37_A:4 N4_A:4 1.512(12) . ?
C38_A:4 C39_A:4 1.3900 . ?
C38_A:4 C43_A:4 1.3900 . ?
C39_A:4 C40_A:4 1.3900 . ?
C40_A:4 C41_A:4 1.3900 . ?
C41_A:4 C42_A:4 1.3900 . ?
C41_A:4 N5_A:4 1.491(8) . ?
C42_A:4 C43_A:4 1.3900 . ?
C44_A:4 N5_A:4 1.475(11) . ?
C45_A:4 N5_A:4 1.498(10) . ?
C46_A:4 N5_A:4 1.487(11) . ?
C47_A:4 C48_A:4 1.3900 . ?
C47_A:4 C52_A:4 1.3900 . ?
C48_A:4 C49_A:4 1.3900 . ?
C49_A:4 C50_A:4 1.3900 . ?
C50_A:4 C51_A:4 1.3900 . ?
C50_A:4 N6_A:4 1.513(8) . ?
C51_A:4 C52_A:4 1.3900 . ?
C53_A:4 N6_A:4 1.524(11) . ?
C54_A:4 N6_A:4 1.477(10) . ?
C55_A:4 N6_A:4 1.505(10) . ?
C_A:5 N_A:5 1.542(11) . ?
C1_A:5 N_A:5 1.457(12) . ?
C2_A:5 N_A:5 1.498(12) . ?
C3_A:5 C4_A:5 1.3900 . ?
C3_A:5 C8_A:5 1.3900 . ?
C3_A:5 N_A:5 1.528(6) . ?
C4_A:5 C5_A:5 1.3900 . ?
C5_A:5 C6_A:5 1.3900 . ?
C6_A:5 C7_A:5 1.3900 . ?
C6_A:5 C9_A:5 1.594(10) . ?
C7_A:5 C8_A:5 1.3900 . ?
C9_A:5 C28_A:5 1.355(12) . ?
C9_A:5 C10_A:5 1.411(12) . ?
C10_A:5 N7_A:5 1.351(11) . ?
C10_A:5 C11_A:5 1.384(13) . ?
C11_A:5 C12_A:5 1.349(13) . ?
C12_A:5 C13_A:5 1.529(12) . ?
C13_A:5 N7_A:5 1.342(11) . ?
C13_A:5 C14_A:5 1.413(12) . ?
C14_A:5 C15_A:5 1.352(13) . ?
C14_A:5 C47_A:5 1.513(10) . ?
C15_A:5 N1_A:5 1.344(11) . ?
C15_A:5 C16_A:5 1.478(13) . ?
C16_A:5 C17_A:5 1.276(13) . ?
C17_A:5 C18_A:5 1.404(13) . ?
C18_A:5 N1_A:5 1.416(11) . ?
C18_A:5 C19_A:5 1.463(13) . ?
C19_A:5 C20_A:5 1.348(13) . ?
C19_A:5 C38_A:5 1.430(10) . ?
C20_A:5 N2_A:5 1.424(11) . ?
C20_A:5 C21_A:5 1.500(13) . ?
C21_A:5 C22_A:5 1.375(13) . ?
C22_A:5 C23_A:5 1.349(13) . ?
C23_A:5 C24_A:5 1.367(13) . ?
C23_A:5 N2_A:5 1.421(11) . ?
C24_A:5 C25_A:5 1.460(13) . ?
C24_A:5 C29_A:5 1.507(10) . ?
C25_A:5 N3_A:5 1.360(11) . ?
C25_A:5 C26_A:5 1.419(12) . ?
C26_A:5 C27_A:5 1.395(12) . ?
C27_A:5 C28_A:5 1.463(13) . ?
C28_A:5 N3_A:5 1.361(11) . ?
C29_A:5 C30_A:5 1.3900 . ?
C29_A:5 C34_A:5 1.3900 . ?
C30_A:5 C31_A:5 1.3900 . ?
C31_A:5 C32_A:5 1.3900 . ?
C32_A:5 C33_A:5 1.3900 . ?
C32_A:5 N4_A:5 1.478(7) . ?
C33_A:5 C34_A:5 1.3900 . ?
C35_A:5 N4_A:5 1.492(9) . ?
C36_A:5 N4_A:5 1.507(9) . ?
C37_A:5 N4_A:5 1.506(9) . ?
C38_A:5 C39_A:5 1.3900 . ?
C38_A:5 C43_A:5 1.3900 . ?
C39_A:5 C40_A:5 1.3900 . ?
C40_A:5 C41_A:5 1.3900 . ?
C41_A:5 C42_A:5 1.3900 . ?
C41_A:5 N5_A:5 1.509(7) . ?
C42_A:5 C43_A:5 1.3900 . ?
C44_A:5 N5_A:5 1.497(10) . ?
C45_A:5 N5_A:5 1.520(9) . ?
C46_A:5 N5_A:5 1.532(9) . ?
C47_A:5 C48_A:5 1.3900 . ?
C47_A:5 C52_A:5 1.3900 . ?
C48_A:5 C49_A:5 1.3900 . ?
C49_A:5 C50_A:5 1.3900 . ?
C50_A:5 C51_A:5 1.3900 . ?
C50_A:5 N6_A:5 1.501(7) . ?
C51_A:5 C52_A:5 1.3900 . ?
C53_A:5 N6_A:5 1.505(9) . ?
C54_A:5 N6_A:5 1.508(8) . ?
C55_A:5 N6_A:5 1.498(9) . ?
C_A:6 N_A:6 1.520(12) . ?
C1_A:6 N_A:6 1.527(13) . ?
C2_A:6 N_A:6 1.473(12) . ?
C3_A:6 C4_A:6 1.3900 . ?
C3_A:6 C8_A:6 1.3900 . ?
C3_A:6 N_A:6 1.492(6) . ?
C4_A:6 C5_A:6 1.3900 . ?
C5_A:6 C6_A:6 1.3900 . ?
C6_A:6 C7_A:6 1.3900 . ?
C6_A:6 C9_A:6 1.536(12) . ?
C7_A:6 C8_A:6 1.3900 . ?
C9_A:6 C10_A:6 1.366(16) . ?
C9_A:6 C28_A:6 1.398(15) . ?
C10_A:6 N7_A:6 1.259(14) . ?
C10_A:6 C11_A:6 1.445(16) . ?
C11_A:6 C12_A:6 1.228(15) . ?
C12_A:6 C13_A:6 1.518(18) . ?
C13_A:6 C14_A:6 1.359(16) . ?
C13_A:6 N7_A:6 1.363(14) . ?
C14_A:6 C15_A:6 1.468(17) . ?
C14_A:6 C47_A:6 1.549(13) . ?
C15_A:6 N1_A:6 1.311(14) . ?
C15_A:6 C16_A:6 1.548(17) . ?
C16_A:6 C17_A:6 1.289(15) . ?
C17_A:6 C18_A:6 1.387(15) . ?
C18_A:6 C19_A:6 1.454(16) . ?
C18_A:6 N1_A:6 1.495(15) . ?
C19_A:6 C20_A:6 1.356(14) . ?
C19_A:6 C38_A:6 1.507(13) . ?
C20_A:6 N2_A:6 1.332(13) . ?
C20_A:6 C21_A:6 1.508(15) . ?
C21_A:6 C22_A:6 1.283(13) . ?
C22_A:6 C23_A:6 1.504(15) . ?
C23_A:6 N2_A:6 1.313(12) . ?
C23_A:6 C24_A:6 1.409(14) . ?
C24_A:6 C25_A:6 1.402(15) . ?
C24_A:6 C29_A:6 1.554(12) . ?
C25_A:6 N3_A:6 1.364(13) . ?
C25_A:6 C26_A:6 1.433(14) . ?
C26_A:6 C27_A:6 1.312(14) . ?
C27_A:6 C28_A:6 1.542(15) . ?
C28_A:6 N3_A:6 1.296(13) . ?
C29_A:6 C30_A:6 1.3900 . ?
C29_A:6 C34_A:6 1.3900 . ?
C30_A:6 C31_A:6 1.3900 . ?
C31_A:6 C32_A:6 1.3900 . ?
C32_A:6 C33_A:6 1.3900 . ?
C32_A:6 N4_A:6 1.513(9) . ?
C33_A:6 C34_A:6 1.3900 . ?
C35_A:6 N4_A:6 1.499(12) . ?
C36_A:6 N4_A:6 1.525(12) . ?
C37_A:6 N4_A:6 1.500(11) . ?
C38_A:6 C39_A:6 1.3900 . ?
C38_A:6 C43_A:6 1.3900 . ?
C39_A:6 C40_A:6 1.3900 . ?
C40_A:6 C41_A:6 1.3900 . ?
C41_A:6 C42_A:6 1.3900 . ?
C41_A:6 N5_A:6 1.496(9) . ?
C42_A:6 C43_A:6 1.3900 . ?
C44_A:6 N5_A:6 1.510(10) . ?
C45_A:6 N5_A:6 1.520(11) . ?
C46_A:6 N5_A:6 1.490(10) . ?
C47_A:6 C48_A:6 1.3900 . ?
C47_A:6 C52_A:6 1.3900 . ?
C48_A:6 C49_A:6 1.3900 . ?
C49_A:6 C50_A:6 1.3900 . ?
C50_A:6 C51_A:6 1.3900 . ?
C50_A:6 N6_A:6 1.490(11) . ?
C51_A:6 C52_A:6 1.3900 . ?
C53_A:6 N6_A:6 1.490(12) . ?
C54_A:6 N6_A:6 1.473(13) . ?
C55_A:6 N6_A:6 1.494(12) . ?
O2_B:1 C20_B:1 1.395(14) . ?
O27_B:1 S6_B:1 1.491(13) . ?
C38_B:1 C37_B:1 1.389(15) . ?
C38_B:1 C39_B:1 1.416(14) . ?
C38_B:1 C42_B:1 1.529(15) . ?
O_B:1 C6_B:1 1.367(12) . ?
C49_B:1 C45_B:1 1.486(16) . ?
C49_B:1 C50_B:1 1.523(14) . ?
C24_B:1 C25_B:1 1.36(2) . ?
C24_B:1 C23_B:1 1.483(19) . ?
C24_B:1 S4_B:1 1.808(16) . ?
C18_B:1 C17_B:1 1.388(16) . ?
C18_B:1 C19_B:1 1.396(16) . ?
O18_B:1 C37_B:1 1.348(12) . ?
O14_B:1 S3_B:1 1.386(12) . ?
C52_B:1 C53_B:1 1.322(17) . ?
C52_B:1 C51_B:1 1.330(15) . ?
C52_B:1 C_B:1 1.619(17) . ?
C17_B:1 C16_B:1 1.316(15) . ?
C17_B:1 S5_B:1 1.794(13) . ?
C6_B:1 C1_B:1 1.374(18) . ?
C6_B:1 C5_B:1 1.540(19) . ?
C47_B:1 C46_B:1 1.355(17) . ?
C47_B:1 C48_B:1 1.369(16) . ?
C47_B:1 S2_B:1 1.694(14) . ?
C33_B:1 C32_B:1 1.366(15) . ?
C33_B:1 C34_B:1 1.464(16) . ?
C33_B:1 S_B:1 1.831(12) . ?
C12_B:1 C13_B:1 1.345(15) . ?
C12_B:1 C11_B:1 1.416(15) . ?
C12_B:1 C14_B:1 1.515(14) . ?
C16_B:1 C15_B:1 1.477(15) . ?
C1_B:1 C_B:1 1.383(18) . ?
C1_B:1 C2_B:1 1.430(16) . ?
C22_B:1 C27_B:1 1.377(17) . ?
C22_B:1 C21_B:1 1.506(15) . ?
C22_B:1 C23_B:1 1.525(17) . ?
O16_B:1 C51_B:1 1.421(13) . ?
C21_B:1 C19_B:1 1.497(14) . ?
S1_B:1 O8_B:1 1.353(11) . ?
S1_B:1 O9_B:1 1.509(11) . ?
S1_B:1 O7_B:1 1.528(12) . ?
S1_B:1 C40_B:1 1.740(12) . ?
C15_B:1 C20_B:1 1.418(14) . ?
C15_B:1 C14_B:1 1.534(14) . ?
C5_B:1 C7_B:1 1.392(19) . ?
C5_B:1 C4_B:1 1.462(18) . ?
C43_B:1 C42_B:1 1.470(15) . ?
C43_B:1 C48_B:1 1.472(16) . ?
C43_B:1 C44_B:1 1.484(16) . ?
C7_B:1 C8_B:1 1.545(18) . ?
C50_B:1 C55_B:1 1.378(14) . ?
C50_B:1 C51_B:1 1.448(15) . ?
C41_B:1 C36_B:1 1.351(15) . ?
C41_B:1 C40_B:1 1.551(17) . ?
C39_B:1 C40_B:1 1.349(15) . ?
C32_B:1 C31_B:1 1.354(15) . ?
C53_B:1 C54_B:1 1.457(17) . ?
O28_B:1 S6_B:1 1.394(12) . ?
O20_B:1 S4_B:1 1.485(18) . ?
C8_B:1 C13_B:1 1.464(15) . ?
C8_B:1 C9_B:1 1.486(17) . ?
O15_B:1 S3_B:1 1.565(15) . ?
O17_B:1 C44_B:1 1.364(14) . ?
O1_B:1 C13_B:1 1.276(13) . ?
O29_B:1 S7_B:1 1.415(17) . ?
C34_B:1 C29_B:1 1.363(15) . ?
O24_B:1 S5_B:1 1.400(13) . ?
S6_B:1 O26_B:1 1.297(11) . ?
S6_B:1 C10_B:1 1.734(13) . ?
C3_B:1 C2_B:1 1.35(2) . ?
C3_B:1 C4_B:1 1.41(2) . ?
C3_B:1 S7_B:1 1.754(15) . ?
C37_B:1 C36_B:1 1.434(16) . ?
S7_B:1 O30_B:1 1.27(2) . ?
S7_B:1 O31_B:1 1.436(15) . ?
S2_B:1 O11_B:1 1.352(12) . ?
S2_B:1 O10_B:1 1.379(14) . ?
S2_B:1 O12_B:1 1.627(15) . ?
S5_B:1 O23_B:1 1.357(12) . ?
S5_B:1 O25_B:1 1.496(13) . ?
C55_B:1 C54_B:1 1.330(14) . ?
C46_B:1 C45_B:1 1.501(17) . ?
S4_B:1 O21_B:1 1.480(17) . ?
S4_B:1 O22_B:1 1.502(19) . ?
C11_B:1 C10_B:1 1.430(15) . ?
C54_B:1 S3_B:1 1.726(14) . ?
O6_B:1 S_B:1 1.453(10) . ?
S_B:1 O4_B:1 1.367(12) . ?
S_B:1 O5_B:1 1.419(15) . ?
C19_B:1 C20_B:1 1.384(15) . ?
C28_B:1 C26_B:1 1.421(18) . ?
C28_B:1 C29_B:1 1.543(15) . ?
C9_B:1 C10_B:1 1.292(16) . ?
C36_B:1 C35_B:1 1.452(17) . ?
S3_B:1 O13_B:1 1.502(10) . ?
C31_B:1 C30_B:1 1.468(15) . ?
C31_B:1 C35_B:1 1.489(15) . ?
O3_B:1 C27_B:1 1.367(14) . ?
C26_B:1 C25_B:1 1.359(18) . ?
C26_B:1 C27_B:1 1.457(17) . ?
C29_B:1 C30_B:1 1.393(15) . ?
C45_B:1 C44_B:1 1.352(15) . ?
C30_B:1 O19_B:1 1.296(12) . ?
S_B:2 O5_B:2 1.249(13) . ?
S_B:2 O4_B:2 1.289(13) . ?
S_B:2 O6_B:2 1.378(15) . ?
S_B:2 C33_B:2 1.780(12) . ?
C39_B:2 C40_B:2 1.357(14) . ?
C39_B:2 C38_B:2 1.398(13) . ?
C1_B:2 C_B:2 1.423(16) . ?
C1_B:2 C6_B:2 1.476(15) . ?
C1_B:2 C2_B:2 1.556(18) . ?
C47_B:2 C46_B:2 1.319(16) . ?
C47_B:2 C48_B:2 1.353(15) . ?
C47_B:2 S2_B:2 1.846(12) . ?
C35_B:2 C36_B:2 1.519(14) . ?
C35_B:2 C31_B:2 1.569(14) . ?
C4_B:2 C3_B:2 1.396(16) . ?
C4_B:2 C5_B:2 1.401(15) . ?
C25_B:2 C24_B:2 1.461(15) . ?
C25_B:2 C26_B:2 1.464(14) . ?
S5_B:2 O23_B:2 1.451(10) . ?
S5_B:2 O24_B:2 1.453(10) . ?
S5_B:2 O25_B:2 1.512(10) . ?
S5_B:2 C17_B:2 1.774(11) . ?
C22_B:2 C27_B:2 1.399(14) . ?
C22_B:2 C21_B:2 1.475(14) . ?
C22_B:2 C23_B:2 1.514(14) . ?
C19_B:2 C20_B:2 1.388(14) . ?
C19_B:2 C18_B:2 1.403(14) . ?
C19_B:2 C21_B:2 1.539(13) . ?
O21_B:2 S4_B:2 1.514(11) . ?
C30_B:2 C31_B:2 1.333(13) . ?
C30_B:2 O19_B:2 1.354(11) . ?
C30_B:2 C29_B:2 1.366(12) . ?
S7_B:2 O30_B:2 1.398(14) . ?
S7_B:2 O29_B:2 1.465(14) . ?
S7_B:2 O31_B:2 1.564(15) . ?
S7_B:2 C3_B:2 1.653(14) . ?
C2_B:2 C3_B:2 1.274(17) . ?
C24_B:2 C23_B:2 1.335(15) . ?
C24_B:2 S4_B:2 1.726(12) . ?
C34_B:2 C29_B:2 1.316(13) . ?
C34_B:2 C33_B:2 1.376(15) . ?
O27_B:2 S6_B:2 1.266(13) . ?
O14_B:2 S3_B:2 1.491(10) . ?
C51_B:2 O16_B:2 1.356(11) . ?
C51_B:2 C52_B:2 1.377(13) . ?
C51_B:2 C50_B:2 1.398(14) . ?
C13_B:2 O1_B:2 1.308(12) . ?
C13_B:2 C8_B:2 1.369(15) . ?
C13_B:2 C12_B:2 1.464(14) . ?
C40_B:2 C41_B:2 1.421(14) . ?
C40_B:2 S1_B:2 1.773(10) . ?
C5_B:2 C6_B:2 1.351(15) . ?
C5_B:2 C7_B:2 1.642(16) . ?
C6_B:2 O_B:2 1.312(12) . ?
O3_B:2 C27_B:2 1.297(11) . ?
C_B:2 C52_B:2 1.593(15) . ?
C7_B:2 C8_B:2 1.530(14) . ?
C16_B:2 C17_B:2 1.391(15) . ?
C16_B:2 C15_B:2 1.454(14) . ?
O2_B:2 C20_B:2 1.349(12) . ?
C54_B:2 C53_B:2 1.312(14) . ?
C54_B:2 C55_B:2 1.374(15) . ?
C54_B:2 S3_B:2 1.817(12) . ?
O28_B:2 S6_B:2 1.443(14) . ?
C43_B:2 C44_B:2 1.373(14) . ?
C43_B:2 C48_B:2 1.379(13) . ?
C43_B:2 C42_B:2 1.515(14) . ?
O12_B:2 S2_B:2 1.388(11) . ?
S6_B:2 O26_B:2 1.558(15) . ?
S6_B:2 C10_B:2 1.706(14) . ?
C45_B:2 C44_B:2 1.336(14) . ?
C45_B:2 C49_B:2 1.450(15) . ?
C45_B:2 C46_B:2 1.493(14) . ?
C14_B:2 C12_B:2 1.427(15) . ?
C14_B:2 C15_B:2 1.455(14) . ?
C29_B:2 C28_B:2 1.511(13) . ?
C36_B:2 C37_B:2 1.395(14) . ?
C36_B:2 C41_B:2 1.414(14) . ?
O22_B:2 S4_B:2 1.416(10) . ?
C10_B:2 C11_B:2 1.404(17) . ?
C10_B:2 C9_B:2 1.421(16) . ?
C31_B:2 C32_B:2 1.485(15) . ?
C32_B:2 C33_B:2 1.366(15) . ?
C49_B:2 C50_B:2 1.538(14) . ?
C28_B:2 C26_B:2 1.534(14) . ?
S4_B:2 O20_B:2 1.478(9) . ?
C42_B:2 C38_B:2 1.587(13) . ?
C52_B:2 C53_B:2 1.407(14) . ?
C18_B:2 C17_B:2 1.405(14) . ?
C8_B:2 C9_B:2 1.341(15) . ?
O7_B:2 S1_B:2 1.470(9) . ?
S2_B:2 O11_B:2 1.439(9) . ?
S2_B:2 O10_B:2 1.450(10) . ?
S1_B:2 O9_B:2 1.432(8) . ?
S1_B:2 O8_B:2 1.461(9) . ?
C11_B:2 C12_B:2 1.423(16) . ?
C26_B:2 C27_B:2 1.422(14) . ?
C44_B:2 O17_B:2 1.401(12) . ?
C37_B:2 C38_B:2 1.333(13) . ?
C37_B:2 O18_B:2 1.412(11) . ?
C50_B:2 C55_B:2 1.418(14) . ?
S3_B:2 O15_B:2 1.351(9) . ?
S3_B:2 O13_B:2 1.548(9) . ?
C20_B:2 C15_B:2 1.435(14) . ?
C10_B:3 C9_B:3 1.403(17) . ?
C10_B:3 C11_B:3 1.438(17) . ?
C10_B:3 S6_B:3 1.777(13) . ?
S6_B:3 O28_B:3 1.330(14) . ?
S6_B:3 O26_B:3 1.421(16) . ?
S6_B:3 O27_B:3 1.434(16) . ?
C54_B:3 C53_B:3 1.370(14) . ?
C54_B:3 C55_B:3 1.386(14) . ?
C54_B:3 S3_B:3 1.730(11) . ?
O9_B:3 S1_B:3 1.637(12) . ?
C53_B:3 C52_B:3 1.310(14) . ?
O22_B:3 S4_B:3 1.395(10) . ?
C41_B:3 C40_B:3 1.371(14) . ?
C41_B:3 C36_B:3 1.393(13) . ?
C23_B:3 C22_B:3 1.278(13) . ?
C23_B:3 C24_B:3 1.438(15) . ?
O18_B:3 C37_B:3 1.354(10) . ?
C43_B:3 C48_B:3 1.297(13) . ?
C43_B:3 C44_B:3 1.379(15) . ?
C43_B:3 C42_B:3 1.504(15) . ?
C42_B:3 C38_B:3 1.525(14) . ?
S_B:3 O4_B:3 1.427(8) . ?
S_B:3 O6_B:3 1.433(8) . ?
S_B:3 O5_B:3 1.452(9) . ?
S_B:3 C33_B:3 1.819(11) . ?
C50_B:3 C55_B:3 1.370(13) . ?
C50_B:3 C51_B:3 1.402(13) . ?
C50_B:3 C49_B:3 1.507(14) . ?
O14_B:3 S3_B:3 1.392(9) . ?
C34_B:3 C33_B:3 1.351(13) . ?
C34_B:3 C29_B:3 1.397(13) . ?
C38_B:3 C39_B:3 1.399(15) . ?
C38_B:3 C37_B:3 1.462(13) . ?
O24_B:3 S5_B:3 1.516(10) . ?
C22_B:3 C27_B:3 1.417(13) . ?
C22_B:3 C21_B:3 1.562(15) . ?
C15_B:3 C16_B:3 1.375(14) . ?
C15_B:3 C20_B:3 1.417(14) . ?
C15_B:3 C14_B:3 1.490(14) . ?
O2_B:3 C20_B:3 1.300(12) . ?
O10_B:3 S2_B:3 1.356(12) . ?
C6_B:3 C1_B:3 1.401(14) . ?
C6_B:3 C5_B:3 1.412(14) . ?
C6_B:3 O_B:3 1.420(12) . ?
S2_B:3 O11_B:3 1.339(8) . ?
S2_B:3 O12_B:3 1.393(10) . ?
S2_B:3 C47_B:3 1.764(10) . ?
C18_B:3 C19_B:3 1.357(14) . ?
C18_B:3 C17_B:3 1.456(15) . ?
C46_B:3 C45_B:3 1.293(12) . ?
C46_B:3 C47_B:3 1.515(15) . ?
O16_B:3 C51_B:3 1.364(11) . ?
C52_B:3 C51_B:3 1.355(13) . ?
C52_B:3 C_B:3 1.628(14) . ?
S5_B:3 O23_B:3 1.373(9) . ?
S5_B:3 O25_B:3 1.513(11) . ?
S5_B:3 C17_B:3 1.738(12) . ?
O29_B:3 S7_B:3 1.256(13) . ?
C8_B:3 C9_B:3 1.385(15) . ?
C8_B:3 C7_B:3 1.420(15) . ?
C8_B:3 C13_B:3 1.440(16) . ?
C48_B:3 C47_B:3 1.330(14) . ?
C44_B:3 C45_B:3 1.409(14) . ?
C44_B:3 O17_B:3 1.473(12) . ?
O15_B:3 S3_B:3 1.446(8) . ?
O20_B:3 S4_B:3 1.418(9) . ?
C5_B:3 C4_B:3 1.413(16) . ?
C5_B:3 C7_B:3 1.498(15) . ?
C17_B:3 C16_B:3 1.388(14) . ?
O13_B:3 S3_B:3 1.373(11) . ?
C40_B:3 C39_B:3 1.404(16) . ?
C40_B:3 S1_B:3 1.751(12) . ?
O19_B:3 C30_B:3 1.330(10) . ?
C_B:3 C1_B:3 1.511(14) . ?
C35_B:3 C36_B:3 1.420(12) . ?
C35_B:3 C31_B:3 1.499(13) . ?
C33_B:3 C32_B:3 1.379(13) . ?
C29_B:3 C28_B:3 1.417(13) . ?
C29_B:3 C30_B:3 1.457(13) . ?
C14_B:3 C12_B:3 1.601(16) . ?
O1_B:3 C13_B:3 1.400(12) . ?
C4_B:3 C3_B:3 1.390(16) . ?
C12_B:3 C11_B:3 1.315(14) . ?
C12_B:3 C13_B:3 1.350(15) . ?
C21_B:3 C19_B:3 1.487(13) . ?
C20_B:3 C19_B:3 1.461(14) . ?
O31_B:3 S7_B:3 1.361(18) . ?
O7_B:3 S1_B:3 1.394(12) . ?
C3_B:3 C2_B:3 1.334(14) . ?
C3_B:3 S7_B:3 1.811(13) . ?
C27_B:3 O3_B:3 1.332(11) . ?
C27_B:3 C26_B:3 1.436(14) . ?
C32_B:3 C31_B:3 1.385(12) . ?
C26_B:3 C25_B:3 1.420(14) . ?
C26_B:3 C28_B:3 1.525(14) . ?
C49_B:3 C45_B:3 1.504(14) . ?
C24_B:3 C25_B:3 1.374(15) . ?
C24_B:3 S4_B:3 1.705(11) . ?
C36_B:3 C37_B:3 1.411(12) . ?
O30_B:3 S7_B:3 1.406(18) . ?
S4_B:3 O21_B:3 1.530(12) . ?
O8_B:3 S1_B:3 1.461(15) . ?
C2_B:3 C1_B:3 1.350(14) . ?
C31_B:3 C30_B:3 1.423(12) . ?
C52_B:4 C53_B:4 1.314(16) . ?
C52_B:4 C51_B:4 1.454(15) . ?
C52_B:4 C_B:4 1.572(16) . ?
C28_B:4 C26_B:4 1.474(15) . ?
C28_B:4 C29_B:4 1.581(15) . ?
O2_B:4 C20_B:4 1.356(13) . ?
O11_B:4 S2_B:4 1.307(15) . ?
C12_B:4 C11_B:4 1.349(16) . ?
C12_B:4 C13_B:4 1.443(18) . ?
C12_B:4 C14_B:4 1.582(19) . ?
C25_B:4 C26_B:4 1.345(17) . ?
C25_B:4 C24_B:4 1.490(19) . ?
O23_B:4 S5_B:4 1.485(13) . ?
O18_B:4 C37_B:4 1.346(12) . ?
C23_B:4 C22_B:4 1.352(16) . ?
C23_B:4 C24_B:4 1.387(19) . ?
C38_B:4 C39_B:4 1.376(15) . ?
C38_B:4 C37_B:4 1.448(15) . ?
C38_B:4 C42_B:4 1.517(16) . ?
S5_B:4 O24_B:4 1.364(14) . ?
S5_B:4 O25_B:4 1.387(10) . ?
S5_B:4 C17_B:4 1.818(13) . ?
C3_B:4 C2_B:4 1.340(15) . ?
C3_B:4 C4_B:4 1.409(18) . ?
C3_B:4 S7_B:4 1.810(14) . ?
C27_B:4 C26_B:4 1.313(15) . ?
C27_B:4 O3_B:4 1.380(13) . ?
C27_B:4 C22_B:4 1.421(15) . ?
C54_B:4 C53_B:4 1.369(16) . ?
C54_B:4 C55_B:4 1.398(16) . ?
C54_B:4 S3_B:4 1.709(14) . ?
C14_B:4 C15_B:4 1.525(15) . ?
C46_B:4 C47_B:4 1.312(19) . ?
C46_B:4 C45_B:4 1.313(17) . ?
C35_B:4 C36_B:4 1.515(15) . ?
C35_B:4 C31_B:4 1.553(15) . ?
O_B:4 C6_B:4 1.443(13) . ?
O7_B:4 S1_B:4 1.409(11) . ?
O15_B:4 S3_B:4 1.363(12) . ?
C4_B:4 C5_B:4 1.356(16) . ?
C50_B:4 C55_B:4 1.351(15) . ?
C50_B:4 C51_B:4 1.419(15) . ?
C50_B:4 C49_B:4 1.558(16) . ?
C5_B:4 C6_B:4 1.323(14) . ?
C5_B:4 C7_B:4 1.476(16) . ?
C29_B:4 C30_B:4 1.393(16) . ?
C29_B:4 C34_B:4 1.405(16) . ?
C49_B:4 C45_B:4 1.552(17) . ?
C22_B:4 C21_B:4 1.528(15) . ?
C45_B:4 C44_B:4 1.429(17) . ?
C_B:4 C1_B:4 1.519(14) . ?
C16_B:4 C15_B:4 1.403(16) . ?
C16_B:4 C17_B:4 1.427(16) . ?
C51_B:4 O16_B:4 1.320(12) . ?
C10_B:4 C9_B:4 1.400(19) . ?
C10_B:4 C11_B:4 1.42(2) . ?
C10_B:4 S6_B:4 1.799(13) . ?
O26_B:4 S6_B:4 1.294(11) . ?
C36_B:4 C37_B:4 1.340(14) . ?
C36_B:4 C41_B:4 1.432(15) . ?
O29_B:4 S7_B:4 1.363(15) . ?
C2_B:4 C1_B:4 1.439(15) . ?
O28_B:4 S6_B:4 1.53(2) . ?
C6_B:4 C1_B:4 1.471(15) . ?
O1_B:4 C13_B:4 1.347(13) . ?
C30_B:4 C31_B:4 1.347(14) . ?
C30_B:4 O19_B:4 1.371(13) . ?
C33_B:4 C32_B:4 1.273(15) . ?
C33_B:4 C34_B:4 1.369(15) . ?
C33_B:4 S_B:4 1.802(11) . ?
O14_B:4 S3_B:4 1.250(12) . ?
O31_B:4 S7_B:4 1.190(13) . ?
O9_B:4 S1_B:4 1.479(15) . ?
C31_B:4 C32_B:4 1.439(14) . ?
C21_B:4 C19_B:4 1.512(14) . ?
C48_B:4 C43_B:4 1.381(18) . ?
C48_B:4 C47_B:4 1.44(2) . ?
O22_B:4 S4_B:4 1.463(17) . ?
O20_B:4 S4_B:4 1.114(16) . ?
S7_B:4 O30_B:4 1.550(12) . ?
C20_B:4 C19_B:4 1.390(15) . ?
C20_B:4 C15_B:4 1.446(15) . ?
O6_B:4 S_B:4 1.389(13) . ?
C43_B:4 C44_B:4 1.361(16) . ?
C43_B:4 C42_B:4 1.569(18) . ?
C41_B:4 C40_B:4 1.415(16) . ?
C13_B:4 C8_B:4 1.289(17) . ?
O17_B:4 C44_B:4 1.361(14) . ?
O21_B:4 S4_B:4 1.61(2) . ?
C39_B:4 C40_B:4 1.355(16) . ?
O27_B:4 S6_B:4 1.386(13) . ?
O10_B:4 S2_B:4 1.542(17) . ?
C47_B:4 S2_B:4 1.731(17) . ?
C8_B:4 C9_B:4 1.376(15) . ?
C8_B:4 C7_B:4 1.569(17) . ?
C18_B:4 C17_B:4 1.368(15) . ?
C18_B:4 C19_B:4 1.390(15) . ?
S3_B:4 O13_B:4 1.542(17) . ?
S_B:4 O4_B:4 1.242(10) . ?
S_B:4 O5_B:4 1.439(10) . ?
O8_B:4 S1_B:4 1.557(11) . ?
C40_B:4 S1_B:4 1.675(13) . ?
S4_B:4 C24_B:4 1.762(15) . ?
O12_B:4 S2_B:4 1.276(17) . ?
C4_C:1 O4_C:1 1.435(9) . ?
C4_C:1 C3_C:1 1.516(14) . ?
C4_C:1 C5_C:1 1.519(11) . ?
C2_C:1 O2_C:1 1.408(11) . ?
C2_C:1 C3_C:1 1.524(15) . ?
C2_C:1 C1_C:1 1.551(15) . ?
C2_C:1 C1M_C:1 1.554(16) . ?
C1_C:2 C2_C:2 1.538(16) . ?
C5_C:2 C4_C:2 1.513(12) . ?
O4_C:2 C4_C:2 1.457(13) . ?
C2_C:2 O2_C:2 1.434(11) . ?
C2_C:2 C3_C:2 1.561(17) . ?
C2_C:2 C1M_C:2 1.567(16) . ?
C3_C:2 C4_C:2 1.422(16) . ?
C1M_C:3 C2_C:3 1.493(17) . ?
C5_C:3 C4_C:3 1.517(14) . ?
O4_C:3 C4_C:3 1.377(14) . ?
O2_C:3 C2_C:3 1.450(12) . ?
C3_C:3 C4_C:3 1.41(2) . ?
C3_C:3 C2_C:3 1.504(18) . ?
C1_C:3 C2_C:3 1.498(15) . ?
C2_C:4 O2_C:4 1.449(13) . ?
C2_C:4 C1_C:4 1.453(16) . ?
C2_C:4 C3_C:4 1.544(19) . ?
C2_C:4 C1M_C:4 1.553(17) . ?
C4_C:4 O4_C:4 1.424(14) . ?
C4_C:4 C3_C:4 1.467(17) . ?
C4_C:4 C5_C:4 1.489(13) . ?
C4_C:5 O4_C:5 1.449(12) . ?
C4_C:5 C5_C:5 1.521(13) . ?
C4_C:5 C3_C:5 1.555(19) . ?
C1M_C:5 C2_C:5 1.480(15) . ?
O2_C:5 C2_C:5 1.454(11) . ?
C3_C:5 C2_C:5 1.460(17) . ?
C2_C:5 C1_C:5 1.540(17) . ?
C1_C:6 C2_C:6 1.532(12) . ?
C4_C:6 O4_C:6 1.443(12) . ?
C4_C:6 C5_C:6 1.470(11) . ?
C4_C:6 C3_C:6 1.520(16) . ?
C3_C:6 C2_C:6 1.603(17) . ?
C1M_C:6 C2_C:6 1.495(16) . ?
O2_C:6 C2_C:6 1.463(12) . ?
C4_C:7 O4_C:7 1.426(14) . ?
C4_C:7 C3_C:7 1.45(2) . ?
C4_C:7 C5_C:7 1.506(14) . ?
C1_C:7 C2_C:7 1.547(19) . ?
C2_C:7 O2_C:7 1.460(13) . ?
C2_C:7 C3_C:7 1.542(19) . ?
C2_C:7 C1M_C:7 1.55(2) . ?
C4_C:8 O4_C:8 1.368(13) . ?
C4_C:8 C5_C:8 1.524(15) . ?
C4_C:8 C3_C:8 1.553(19) . ?
O2_C:8 C2_C:8 1.437(13) . ?
C3_C:8 C2_C:8 1.51(2) . ?
C1M_C:8 C2_C:8 1.54(2) . ?
C1_C:8 C2_C:8 1.468(17) . ?
C1M_C:9 C2_C:9 1.52(3) . ?
O2_C:9 C2_C:9 1.440(16) . ?
C4_C:9 O4_C:9 1.419(18) . ?
C4_C:9 C3_C:9 1.48(3) . ?
C4_C:9 C5_C:9 1.509(18) . ?
C1_C:9 C2_C:9 1.56(3) . ?
C3_C:9 C2_C:9 1.61(3) . ?
C1_C:10 C2_C:10 1.59(2) . ?
C1M_C:10 C2_C:10 1.50(2) . ?
C3_C:10 C4_C:10 1.39(3) . ?
C3_C:10 C2_C:10 1.56(2) . ?
C2_C:10 O2_C:10 1.460(15) . ?
O4_C:10 C4_C:10 1.447(17) . ?
C4_C:10 C5_C:10 1.536(17) . ?
C3_D:101 O3_D:101 1.353(19) . ?
C3_D:101 C2_D:101 1.495(13) . ?
C2_D:101 O2_D:101 1.41(2) . ?
C2_D:101 C1_D:101 1.499(12) . ?
C1_D:101 O1_D:101 1.40(2) . ?
C3_D:102 O3_D:102 1.43(2) . ?
C3_D:102 C2_D:102 1.523(12) . ?
O1_D:102 C1_D:102 1.374(17) . ?
O2_D:102 C2_D:102 1.405(17) . ?
C2_D:102 C1_D:102 1.523(12) . ?

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
C4_A:1 C3_A:1 C8_A:1 120.0 . . ?
C4_A:1 C3_A:1 N_A:1 118.7(4) . . ?
C8_A:1 C3_A:1 N_A:1 121.3(4) . . ?
C3_A:1 C4_A:1 C5_A:1 120.0 . . ?
C6_A:1 C5_A:1 C4_A:1 120.0 . . ?
C7_A:1 C6_A:1 C5_A:1 120.0 . . ?
C7_A:1 C6_A:1 C9_A:1 121.6(5) . . ?
C5_A:1 C6_A:1 C9_A:1 118.4(5) . . ?
C6_A:1 C7_A:1 C8_A:1 120.0 . . ?
C7_A:1 C8_A:1 C3_A:1 120.0 . . ?
C10_A:1 C9_A:1 C28_A:1 131.3(9) . . ?
C10_A:1 C9_A:1 C6_A:1 117.4(7) . . ?
C28_A:1 C9_A:1 C6_A:1 111.1(8) . . ?
C9_A:1 C10_A:1 N7_A:1 126.2(8) . . ?
C9_A:1 C10_A:1 C11_A:1 128.7(9) . . ?
N7_A:1 C10_A:1 C11_A:1 105.0(8) . . ?
C12_A:1 C11_A:1 C10_A:1 109.3(8) . . ?
C11_A:1 C12_A:1 C13_A:1 109.0(8) . . ?
N7_A:1 C13_A:1 C12_A:1 108.7(8) . . ?
N7_A:1 C13_A:1 C14_A:1 124.8(8) . . ?
C12_A:1 C13_A:1 C14_A:1 126.2(8) . . ?
C15_A:1 C14_A:1 C13_A:1 125.9(9) . . ?
C15_A:1 C14_A:1 C47_A:1 117.2(9) . . ?
C13_A:1 C14_A:1 C47_A:1 115.5(8) . . ?
C14_A:1 C15_A:1 C16_A:1 128.2(9) . . ?
C14_A:1 C15_A:1 N1_A:1 124.8(8) . . ?
C16_A:1 C15_A:1 N1_A:1 105.6(8) . . ?
C17_A:1 C16_A:1 C15_A:1 113.6(9) . . ?
C16_A:1 C17_A:1 C18_A:1 103.0(8) . . ?
N1_A:1 C18_A:1 C19_A:1 130.9(8) . . ?
N1_A:1 C18_A:1 C17_A:1 108.0(8) . . ?
C19_A:1 C18_A:1 C17_A:1 120.4(9) . . ?
C18_A:1 C19_A:1 C20_A:1 120.5(9) . . ?
C18_A:1 C19_A:1 C38_A:1 121.4(8) . . ?
C20_A:1 C19_A:1 C38_A:1 116.5(7) . . ?
N2_A:1 C20_A:1 C21_A:1 113.4(8) . . ?
N2_A:1 C20_A:1 C19_A:1 126.3(8) . . ?
C21_A:1 C20_A:1 C19_A:1 120.2(9) . . ?
C22_A:1 C21_A:1 C20_A:1 105.2(9) . . ?
C21_A:1 C22_A:1 C23_A:1 107.4(8) . . ?
N2_A:1 C23_A:1 C24_A:1 123.8(9) . . ?
N2_A:1 C23_A:1 C22_A:1 109.7(9) . . ?
C24_A:1 C23_A:1 C22_A:1 126.4(9) . . ?
C23_A:1 C24_A:1 C25_A:1 126.1(9) . . ?
C23_A:1 C24_A:1 C29_A:1 118.3(8) . . ?
C25_A:1 C24_A:1 C29_A:1 115.6(8) . . ?
N3_A:1 C25_A:1 C26_A:1 111.5(8) . . ?
N3_A:1 C25_A:1 C24_A:1 124.1(9) . . ?
C26_A:1 C25_A:1 C24_A:1 124.3(9) . . ?
C27_A:1 C26_A:1 C25_A:1 102.0(9) . . ?
C28_A:1 C27_A:1 C26_A:1 112.6(10) . . ?
C27_A:1 C28_A:1 C9_A:1 131.9(9) . . ?
C27_A:1 C28_A:1 N3_A:1 108.7(9) . . ?
C9_A:1 C28_A:1 N3_A:1 119.4(9) . . ?
C30_A:1 C29_A:1 C34_A:1 120.0 . . ?
C30_A:1 C29_A:1 C24_A:1 119.7(7) . . ?
C34_A:1 C29_A:1 C24_A:1 120.2(7) . . ?
C31_A:1 C30_A:1 C29_A:1 120.0 . . ?
C30_A:1 C31_A:1 C32_A:1 120.0 . . ?
C33_A:1 C32_A:1 C31_A:1 120.0 . . ?
C33_A:1 C32_A:1 N4_A:1 115.3(7) . . ?
C31_A:1 C32_A:1 N4_A:1 124.3(8) . . ?
C32_A:1 C33_A:1 C34_A:1 120.0 . . ?
C33_A:1 C34_A:1 C29_A:1 120.0 . . ?
C39_A:1 C38_A:1 C43_A:1 120.0 . . ?
C39_A:1 C38_A:1 C19_A:1 118.7(6) . . ?
C43_A:1 C38_A:1 C19_A:1 121.1(6) . . ?
C38_A:1 C39_A:1 C40_A:1 120.0 . . ?
C41_A:1 C40_A:1 C39_A:1 120.0 . . ?
C42_A:1 C41_A:1 C40_A:1 120.0 . . ?
C42_A:1 C41_A:1 N5_A:1 121.5(5) . . ?
C40_A:1 C41_A:1 N5_A:1 118.4(5) . . ?
C41_A:1 C42_A:1 C43_A:1 120.0 . . ?
C42_A:1 C43_A:1 C38_A:1 120.0 . . ?
C48_A:1 C47_A:1 C52_A:1 120.0 . . ?
C48_A:1 C47_A:1 C14_A:1 119.6(8) . . ?
C52_A:1 C47_A:1 C14_A:1 120.3(8) . . ?
C49_A:1 C48_A:1 C47_A:1 120.0 . . ?
C48_A:1 C49_A:1 C50_A:1 120.0 . . ?
C51_A:1 C50_A:1 C49_A:1 120.0 . . ?
C51_A:1 C50_A:1 N6_A:1 116.4(8) . . ?
C49_A:1 C50_A:1 N6_A:1 123.3(8) . . ?
C50_A:1 C51_A:1 C52_A:1 120.0 . . ?
C51_A:1 C52_A:1 C47_A:1 120.0 . . ?
C2_A:1 N_A:1 C3_A:1 107.9(6) . . ?
C2_A:1 N_A:1 C_A:1 112.1(7) . . ?
C3_A:1 N_A:1 C_A:1 111.4(6) . . ?
C2_A:1 N_A:1 C1_A:1 107.8(6) . . ?
C3_A:1 N_A:1 C1_A:1 109.8(5) . . ?
C_A:1 N_A:1 C1_A:1 107.8(7) . . ?
C18_A:1 N1_A:1 C15_A:1 109.3(7) . . ?
C20_A:1 N2_A:1 C23_A:1 104.2(8) . . ?
C25_A:1 N3_A:1 C28_A:1 104.9(8) . . ?
C37_A:1 N4_A:1 C32_A:1 109.2(9) . . ?
C37_A:1 N4_A:1 C35_A:1 112.8(12) . . ?
C32_A:1 N4_A:1 C35_A:1 114.2(8) . . ?
C37_A:1 N4_A:1 C36_A:1 102.3(11) . . ?
C32_A:1 N4_A:1 C36_A:1 106.4(8) . . ?
C35_A:1 N4_A:1 C36_A:1 111.1(13) . . ?
C44_A:1 N5_A:1 C41_A:1 109.8(7) . . ?
C44_A:1 N5_A:1 C45_A:1 104.4(7) . . ?
C41_A:1 N5_A:1 C45_A:1 112.1(6) . . ?
C44_A:1 N5_A:1 C46_A:1 112.1(8) . . ?
C41_A:1 N5_A:1 C46_A:1 108.9(6) . . ?
C45_A:1 N5_A:1 C46_A:1 109.6(7) . . ?
C53_A:1 N6_A:1 C54_A:1 115.7(11) . . ?
C53_A:1 N6_A:1 C50_A:1 111.3(10) . . ?
C54_A:1 N6_A:1 C50_A:1 110.7(11) . . ?
C53_A:1 N6_A:1 C55_A:1 110.1(12) . . ?
C54_A:1 N6_A:1 C55_A:1 105.5(11) . . ?
C50_A:1 N6_A:1 C55_A:1 102.6(8) . . ?
C13_A:1 N7_A:1 C10_A:1 107.8(7) . . ?
C4_A:2 C3_A:2 C8_A:2 120.0 . . ?
C4_A:2 C3_A:2 N_A:2 119.9(5) . . ?
C8_A:2 C3_A:2 N_A:2 120.1(5) . . ?
C5_A:2 C4_A:2 C3_A:2 120.0 . . ?
C6_A:2 C5_A:2 C4_A:2 120.0 . . ?
C5_A:2 C6_A:2 C7_A:2 120.0 . . ?
C5_A:2 C6_A:2 C9_A:2 122.4(6) . . ?
C7_A:2 C6_A:2 C9_A:2 117.5(5) . . ?
C6_A:2 C7_A:2 C8_A:2 120.0 . . ?
C7_A:2 C8_A:2 C3_A:2 120.0 . . ?
C10_A:2 C9_A:2 C28_A:2 123.8(11) . . ?
C10_A:2 C9_A:2 C6_A:2 124.5(9) . . ?
C28_A:2 C9_A:2 C6_A:2 111.7(10) . . ?
N7_A:2 C10_A:2 C9_A:2 128.6(11) . . ?
N7_A:2 C10_A:2 C11_A:2 108.5(11) . . ?
C9_A:2 C10_A:2 C11_A:2 122.8(11) . . ?
C12_A:2 C11_A:2 C10_A:2 105.7(10) . . ?
C13_A:2 C12_A:2 C11_A:2 107.5(10) . . ?
C14_A:2 C13_A:2 C12_A:2 123.0(11) . . ?
C14_A:2 C13_A:2 N7_A:2 129.5(11) . . ?
C12_A:2 C13_A:2 N7_A:2 107.4(11) . . ?
C13_A:2 C14_A:2 C15_A:2 121.5(11) . . ?
C13_A:2 C14_A:2 C47_A:2 122.4(10) . . ?
C15_A:2 C14_A:2 C47_A:2 116.1(10) . . ?
N1_A:2 C15_A:2 C16_A:2 110.7(10) . . ?
N1_A:2 C15_A:2 C14_A:2 125.6(11) . . ?
C16_A:2 C15_A:2 C14_A:2 123.7(11) . . ?
C17_A:2 C16_A:2 C15_A:2 109.2(10) . . ?
C16_A:2 C17_A:2 C18_A:2 106.9(10) . . ?
C19_A:2 C18_A:2 C17_A:2 125.3(11) . . ?
C19_A:2 C18_A:2 N1_A:2 127.0(10) . . ?
C17_A:2 C18_A:2 N1_A:2 107.6(9) . . ?
C18_A:2 C19_A:2 C20_A:2 125.4(11) . . ?
C18_A:2 C19_A:2 C38_A:2 119.5(10) . . ?
C20_A:2 C19_A:2 C38_A:2 115.1(9) . . ?
C21_A:2 C20_A:2 N2_A:2 106.9(11) . . ?
C21_A:2 C20_A:2 C19_A:2 131.9(12) . . ?
N2_A:2 C20_A:2 C19_A:2 121.0(10) . . ?
C20_A:2 C21_A:2 C22_A:2 113.7(11) . . ?
C21_A:2 C22_A:2 C23_A:2 105.6(10) . . ?
C24_A:2 C23_A:2 N2_A:2 132.6(10) . . ?
C24_A:2 C23_A:2 C22_A:2 123.0(11) . . ?
N2_A:2 C23_A:2 C22_A:2 104.4(10) . . ?
C23_A:2 C24_A:2 C25_A:2 121.7(10) . . ?
C23_A:2 C24_A:2 C29_A:2 123.6(9) . . ?
C25_A:2 C24_A:2 C29_A:2 114.3(10) . . ?
N3_A:2 C25_A:2 C26_A:2 111.7(9) . . ?
N3_A:2 C25_A:2 C24_A:2 124.5(11) . . ?
C26_A:2 C25_A:2 C24_A:2 123.9(10) . . ?
C27_A:2 C26_A:2 C25_A:2 105.5(10) . . ?
C26_A:2 C27_A:2 C28_A:2 109.0(10) . . ?
N3_A:2 C28_A:2 C27_A:2 110.2(9) . . ?
N3_A:2 C28_A:2 C9_A:2 122.6(10) . . ?
C27_A:2 C28_A:2 C9_A:2 126.8(10) . . ?
C30_A:2 C29_A:2 C34_A:2 120.0 . . ?
C30_A:2 C29_A:2 C24_A:2 117.5(5) . . ?
C34_A:2 C29_A:2 C24_A:2 122.5(5) . . ?
C31_A:2 C30_A:2 C29_A:2 120.0 . . ?
C30_A:2 C31_A:2 C32_A:2 120.0 . . ?
C33_A:2 C32_A:2 C31_A:2 120.0 . . ?
C33_A:2 C32_A:2 N4_A:2 119.7(6) . . ?
C31_A:2 C32_A:2 N4_A:2 120.1(6) . . ?
C34_A:2 C33_A:2 C32_A:2 120.0 . . ?
C33_A:2 C34_A:2 C29_A:2 120.0 . . ?
C39_A:2 C38_A:2 C43_A:2 120.0 . . ?
C39_A:2 C38_A:2 C19_A:2 113.7(6) . . ?
C43_A:2 C38_A:2 C19_A:2 126.2(6) . . ?
C40_A:2 C39_A:2 C38_A:2 120.0 . . ?
C39_A:2 C40_A:2 C41_A:2 120.0 . . ?
C42_A:2 C41_A:2 C40_A:2 120.0 . . ?
C42_A:2 C41_A:2 N5_A:2 118.8(6) . . ?
C40_A:2 C41_A:2 N5_A:2 121.1(6) . . ?
C41_A:2 C42_A:2 C43_A:2 120.0 . . ?
C42_A:2 C43_A:2 C38_A:2 120.0 . . ?
C48_A:2 C47_A:2 C52_A:2 120.0 . . ?
C48_A:2 C47_A:2 C14_A:2 122.7(6) . . ?
C52_A:2 C47_A:2 C14_A:2 117.2(6) . . ?
C49_A:2 C48_A:2 C47_A:2 120.0 . . ?
C50_A:2 C49_A:2 C48_A:2 120.0 . . ?
C49_A:2 C50_A:2 C51_A:2 120.0 . . ?
C49_A:2 C50_A:2 N6_A:2 119.4(9) . . ?
C51_A:2 C50_A:2 N6_A:2 120.6(9) . . ?
C52_A:2 C51_A:2 C50_A:2 120.0 . . ?
C51_A:2 C52_A:2 C47_A:2 120.0 . . ?
C3_A:2 N_A:2 C2_A:2 116.9(9) . . ?
C3_A:2 N_A:2 C1_A:2 107.5(9) . . ?
C2_A:2 N_A:2 C1_A:2 103.2(11) . . ?
C3_A:2 N_A:2 C_A:2 104.8(12) . . ?
C2_A:2 N_A:2 C_A:2 128.1(15) . . ?
C1_A:2 N_A:2 C_A:2 91.6(13) . . ?
C15_A:2 N1_A:2 C18_A:2 105.2(9) . . ?
C23_A:2 N2_A:2 C20_A:2 109.0(9) . . ?
C28_A:2 N3_A:2 C25_A:2 103.6(9) . . ?
C37_A:2 N4_A:2 C32_A:2 111.2(9) . . ?
C37_A:2 N4_A:2 C36_A:2 117.8(13) . . ?
C32_A:2 N4_A:2 C36_A:2 111.4(9) . . ?
C37_A:2 N4_A:2 C35_A:2 105.3(14) . . ?
C32_A:2 N4_A:2 C35_A:2 110.5(9) . . ?
C36_A:2 N4_A:2 C35_A:2 99.7(11) . . ?
C41_A:2 N5_A:2 C46_A:2 107.8(9) . . ?
C41_A:2 N5_A:2 C44_A:2 112.8(10) . . ?
C46_A:2 N5_A:2 C44_A:2 110.0(14) . . ?
C41_A:2 N5_A:2 C45_A:2 108.3(10) . . ?
C46_A:2 N5_A:2 C45_A:2 122.5(14) . . ?
C44_A:2 N5_A:2 C45_A:2 95.2(14) . . ?
C50_A:2 N6_A:2 C53_A:2 109.4(12) . . ?
C50_A:2 N6_A:2 C55_A:2 114.9(13) . . ?
C53_A:2 N6_A:2 C55_A:2 120.2(17) . . ?
C50_A:2 N6_A:2 C54_A:2 104.2(15) . . ?
C53_A:2 N6_A:2 C54_A:2 113.2(19) . . ?
C55_A:2 N6_A:2 C54_A:2 92.7(14) . . ?
C10_A:2 N7_A:2 C13_A:2 110.6(10) . . ?
C4_A:3 C3_A:3 C8_A:3 120.0 . . ?
C4_A:3 C3_A:3 N_A:3 117.8(6) . . ?
C8_A:3 C3_A:3 N_A:3 121.9(6) . . ?
C5_A:3 C4_A:3 C3_A:3 120.0 . . ?
C4_A:3 C5_A:3 C6_A:3 120.0 . . ?
C7_A:3 C6_A:3 C5_A:3 120.0 . . ?
C7_A:3 C6_A:3 C9_A:3 122.5(5) . . ?
C5_A:3 C6_A:3 C9_A:3 117.3(5) . . ?
C6_A:3 C7_A:3 C8_A:3 120.0 . . ?
C7_A:3 C8_A:3 C3_A:3 120.0 . . ?
C28_A:3 C9_A:3 C10_A:3 126.9(9) . . ?
C28_A:3 C9_A:3 C6_A:3 117.4(9) . . ?
C10_A:3 C9_A:3 C6_A:3 115.7(8) . . ?
N7_A:3 C10_A:3 C11_A:3 109.3(9) . . ?
N7_A:3 C10_A:3 C9_A:3 123.0(8) . . ?
C11_A:3 C10_A:3 C9_A:3 126.9(9) . . ?
C12_A:3 C11_A:3 C10_A:3 108.2(9) . . ?
C11_A:3 C12_A:3 C13_A:3 106.3(9) . . ?
N7_A:3 C13_A:3 C14_A:3 126.8(9) . . ?
N7_A:3 C13_A:3 C12_A:3 110.4(8) . . ?
C14_A:3 C13_A:3 C12_A:3 122.6(9) . . ?
C15_A:3 C14_A:3 C13_A:3 126.2(9) . . ?
C15_A:3 C14_A:3 C47_A:3 117.7(8) . . ?
C13_A:3 C14_A:3 C47_A:3 116.1(8) . . ?
C14_A:3 C15_A:3 N1_A:3 122.1(9) . . ?
C14_A:3 C15_A:3 C16_A:3 127.9(9) . . ?
N1_A:3 C15_A:3 C16_A:3 109.9(9) . . ?
C17_A:3 C16_A:3 C15_A:3 106.7(9) . . ?
C18_A:3 C17_A:3 C16_A:3 107.9(9) . . ?
C19_A:3 C18_A:3 C17_A:3 130.6(10) . . ?
C19_A:3 C18_A:3 N1_A:3 120.6(10) . . ?
C17_A:3 C18_A:3 N1_A:3 108.9(9) . . ?
C20_A:3 C19_A:3 C18_A:3 126.9(9) . . ?
C20_A:3 C19_A:3 C38_A:3 120.0(9) . . ?
C18_A:3 C19_A:3 C38_A:3 112.2(9) . . ?
N2_A:3 C20_A:3 C19_A:3 126.4(9) . . ?
N2_A:3 C20_A:3 C21_A:3 112.2(9) . . ?
C19_A:3 C20_A:3 C21_A:3 121.3(9) . . ?
C22_A:3 C21_A:3 C20_A:3 105.3(10) . . ?
C21_A:3 C22_A:3 C23_A:3 106.6(10) . . ?
N2_A:3 C23_A:3 C24_A:3 123.4(10) . . ?
N2_A:3 C23_A:3 C22_A:3 110.4(9) . . ?
C24_A:3 C23_A:3 C22_A:3 125.5(10) . . ?
C23_A:3 C24_A:3 C25_A:3 127.6(9) . . ?
C23_A:3 C24_A:3 C29_A:3 115.3(9) . . ?
C25_A:3 C24_A:3 C29_A:3 117.0(8) . . ?
N3_A:3 C25_A:3 C26_A:3 103.3(9) . . ?
N3_A:3 C25_A:3 C24_A:3 125.7(10) . . ?
C26_A:3 C25_A:3 C24_A:3 131.0(10) . . ?
C27_A:3 C26_A:3 C25_A:3 115.8(10) . . ?
C26_A:3 C27_A:3 C28_A:3 102.2(9) . . ?
N3_A:3 C28_A:3 C9_A:3 128.8(10) . . ?
N3_A:3 C28_A:3 C27_A:3 104.3(9) . . ?
C9_A:3 C28_A:3 C27_A:3 126.9(10) . . ?
C30_A:3 C29_A:3 C34_A:3 120.0 . . ?
C30_A:3 C29_A:3 C24_A:3 121.6(5) . . ?
C34_A:3 C29_A:3 C24_A:3 118.2(5) . . ?
C29_A:3 C30_A:3 C31_A:3 120.0 . . ?
C32_A:3 C31_A:3 C30_A:3 120.0 . . ?
C31_A:3 C32_A:3 C33_A:3 120.0 . . ?
C31_A:3 C32_A:3 N4_A:3 120.0(5) . . ?
C33_A:3 C32_A:3 N4_A:3 119.5(5) . . ?
C32_A:3 C33_A:3 C34_A:3 120.0 . . ?
C33_A:3 C34_A:3 C29_A:3 120.0 . . ?
C39_A:3 C38_A:3 C43_A:3 120.0 . . ?
C39_A:3 C38_A:3 C19_A:3 122.6(5) . . ?
C43_A:3 C38_A:3 C19_A:3 117.2(5) . . ?
C40_A:3 C39_A:3 C38_A:3 120.0 . . ?
C39_A:3 C40_A:3 C41_A:3 120.0 . . ?
C42_A:3 C41_A:3 C40_A:3 120.0 . . ?
C42_A:3 C41_A:3 N5_A:3 120.7(5) . . ?
C40_A:3 C41_A:3 N5_A:3 119.0(5) . . ?
C43_A:3 C42_A:3 C41_A:3 120.0 . . ?
C42_A:3 C43_A:3 C38_A:3 120.0 . . ?
C48_A:3 C47_A:3 C52_A:3 120.0 . . ?
C48_A:3 C47_A:3 C14_A:3 120.4(5) . . ?
C52_A:3 C47_A:3 C14_A:3 119.6(5) . . ?
C47_A:3 C48_A:3 C49_A:3 120.0 . . ?
C50_A:3 C49_A:3 C48_A:3 120.0 . . ?
C51_A:3 C50_A:3 C49_A:3 120.0 . . ?
C51_A:3 C50_A:3 N6_A:3 118.6(6) . . ?
C49_A:3 C50_A:3 N6_A:3 121.0(6) . . ?
C52_A:3 C51_A:3 C50_A:3 120.0 . . ?
C51_A:3 C52_A:3 C47_A:3 120.0 . . ?
C_A:3 N_A:3 C1_A:3 109.0(18) . . ?
C_A:3 N_A:3 C3_A:3 105.1(10) . . ?
C1_A:3 N_A:3 C3_A:3 115.2(13) . . ?
C_A:3 N_A:3 C2_A:3 115(2) . . ?
C1_A:3 N_A:3 C2_A:3 99.8(18) . . ?
C3_A:3 N_A:3 C2_A:3 112.7(11) . . ?
C15_A:3 N1_A:3 C18_A:3 106.6(8) . . ?
C20_A:3 N2_A:3 C23_A:3 105.0(8) . . ?
C25_A:3 N3_A:3 C28_A:3 114.0(9) . . ?
C35_A:3 N4_A:3 C37_A:3 114.5(13) . . ?
C35_A:3 N4_A:3 C36_A:3 108.2(10) . . ?
C37_A:3 N4_A:3 C36_A:3 103.5(10) . . ?
C35_A:3 N4_A:3 C32_A:3 111.4(8) . . ?
C37_A:3 N4_A:3 C32_A:3 106.4(7) . . ?
C36_A:3 N4_A:3 C32_A:3 112.7(6) . . ?
C46_A:3 N5_A:3 C41_A:3 121.5(9) . . ?
C46_A:3 N5_A:3 C44_A:3 106.3(12) . . ?
C41_A:3 N5_A:3 C44_A:3 110.3(8) . . ?
C46_A:3 N5_A:3 C45_A:3 103.9(11) . . ?
C41_A:3 N5_A:3 C45_A:3 111.9(8) . . ?
C44_A:3 N5_A:3 C45_A:3 100.8(11) . . ?
C54_A:3 N6_A:3 C53_A:3 109.2(10) . . ?
C54_A:3 N6_A:3 C50_A:3 109.5(9) . . ?
C53_A:3 N6_A:3 C50_A:3 112.5(8) . . ?
C54_A:3 N6_A:3 C55_A:3 110.8(10) . . ?
C53_A:3 N6_A:3 C55_A:3 110.1(10) . . ?
C50_A:3 N6_A:3 C55_A:3 104.7(9) . . ?
C13_A:3 N7_A:3 C10_A:3 105.7(8) . . ?
C4_A:4 C3_A:4 C8_A:4 120.0 . . ?
C4_A:4 C3_A:4 N_A:4 121.4(5) . . ?
C8_A:4 C3_A:4 N_A:4 117.9(5) . . ?
C3_A:4 C4_A:4 C5_A:4 120.0 . . ?
C4_A:4 C5_A:4 C6_A:4 120.0 . . ?
C5_A:4 C6_A:4 C7_A:4 120.0 . . ?
C5_A:4 C6_A:4 C9_A:4 129.6(6) . . ?
C7_A:4 C6_A:4 C9_A:4 110.0(6) . . ?
C8_A:4 C7_A:4 C6_A:4 120.0 . . ?
C7_A:4 C8_A:4 C3_A:4 120.0 . . ?
C28_A:4 C9_A:4 C10_A:4 123.4(10) . . ?
C28_A:4 C9_A:4 C6_A:4 118.1(10) . . ?
C10_A:4 C9_A:4 C6_A:4 118.5(9) . . ?
N7_A:4 C10_A:4 C9_A:4 127.9(9) . . ?
N7_A:4 C10_A:4 C11_A:4 108.9(9) . . ?
C9_A:4 C10_A:4 C11_A:4 122.8(9) . . ?
C12_A:4 C11_A:4 C10_A:4 107.7(9) . . ?
C11_A:4 C12_A:4 C13_A:4 106.5(9) . . ?
N7_A:4 C13_A:4 C12_A:4 109.1(9) . . ?
N7_A:4 C13_A:4 C14_A:4 128.0(9) . . ?
C12_A:4 C13_A:4 C14_A:4 121.6(9) . . ?
C47_A:4 C14_A:4 C13_A:4 121.3(8) . . ?
C47_A:4 C14_A:4 C15_A:4 119.4(9) . . ?
C13_A:4 C14_A:4 C15_A:4 118.3(9) . . ?
N1_A:4 C15_A:4 C14_A:4 131.5(9) . . ?
N1_A:4 C15_A:4 C16_A:4 105.5(8) . . ?
C14_A:4 C15_A:4 C16_A:4 121.7(9) . . ?
C17_A:4 C16_A:4 C15_A:4 105.6(10) . . ?
C16_A:4 C17_A:4 C18_A:4 114.5(10) . . ?
N1_A:4 C18_A:4 C19_A:4 127.6(9) . . ?
N1_A:4 C18_A:4 C17_A:4 102.5(9) . . ?
C19_A:4 C18_A:4 C17_A:4 129.6(10) . . ?
C20_A:4 C19_A:4 C18_A:4 123.1(9) . . ?
C20_A:4 C19_A:4 C38_A:4 121.2(9) . . ?
C18_A:4 C19_A:4 C38_A:4 115.3(8) . . ?
C19_A:4 C20_A:4 C21_A:4 128.3(9) . . ?
C19_A:4 C20_A:4 N2_A:4 124.3(9) . . ?
C21_A:4 C20_A:4 N2_A:4 107.4(9) . . ?
C22_A:4 C21_A:4 C20_A:4 110.3(10) . . ?
C21_A:4 C22_A:4 C23_A:4 106.6(10) . . ?
N2_A:4 C23_A:4 C24_A:4 127.5(9) . . ?
N2_A:4 C23_A:4 C22_A:4 110.0(9) . . ?
C24_A:4 C23_A:4 C22_A:4 122.5(10) . . ?
C25_A:4 C24_A:4 C23_A:4 121.6(9) . . ?
C25_A:4 C24_A:4 C29_A:4 118.1(9) . . ?
C23_A:4 C24_A:4 C29_A:4 119.7(9) . . ?
C24_A:4 C25_A:4 N3_A:4 126.7(9) . . ?
C24_A:4 C25_A:4 C26_A:4 127.9(10) . . ?
N3_A:4 C25_A:4 C26_A:4 105.4(9) . . ?
C27_A:4 C26_A:4 C25_A:4 114.5(9) . . ?
C26_A:4 C27_A:4 C28_A:4 105.7(9) . . ?
C9_A:4 C28_A:4 N3_A:4 127.2(10) . . ?
C9_A:4 C28_A:4 C27_A:4 128.0(11) . . ?
N3_A:4 C28_A:4 C27_A:4 104.5(8) . . ?
C30_A:4 C29_A:4 C34_A:4 120.0 . . ?
C30_A:4 C29_A:4 C24_A:4 121.3(6) . . ?
C34_A:4 C29_A:4 C24_A:4 118.5(6) . . ?
C29_A:4 C30_A:4 C31_A:4 120.0 . . ?
C32_A:4 C31_A:4 C30_A:4 120.0 . . ?
C33_A:4 C32_A:4 C31_A:4 120.0 . . ?
C33_A:4 C32_A:4 N4_A:4 126.1(7) . . ?
C31_A:4 C32_A:4 N4_A:4 113.9(7) . . ?
C32_A:4 C33_A:4 C34_A:4 120.0 . . ?
C33_A:4 C34_A:4 C29_A:4 120.0 . . ?
C39_A:4 C38_A:4 C43_A:4 120.0 . . ?
C39_A:4 C38_A:4 C19_A:4 117.4(5) . . ?
C43_A:4 C38_A:4 C19_A:4 122.1(5) . . ?
C38_A:4 C39_A:4 C40_A:4 120.0 . . ?
C41_A:4 C40_A:4 C39_A:4 120.0 . . ?
C40_A:4 C41_A:4 C42_A:4 120.0 . . ?
C40_A:4 C41_A:4 N5_A:4 117.5(6) . . ?
C42_A:4 C41_A:4 N5_A:4 122.5(6) . . ?
C41_A:4 C42_A:4 C43_A:4 120.0 . . ?
C42_A:4 C43_A:4 C38_A:4 120.0 . . ?
C48_A:4 C47_A:4 C52_A:4 120.0 . . ?
C48_A:4 C47_A:4 C14_A:4 118.3(5) . . ?
C52_A:4 C47_A:4 C14_A:4 121.7(5) . . ?
C47_A:4 C48_A:4 C49_A:4 120.0 . . ?
C48_A:4 C49_A:4 C50_A:4 120.0 . . ?
C49_A:4 C50_A:4 C51_A:4 120.0 . . ?
C49_A:4 C50_A:4 N6_A:4 119.1(5) . . ?
C51_A:4 C50_A:4 N6_A:4 120.6(5) . . ?
C52_A:4 C51_A:4 C50_A:4 120.0 . . ?
C51_A:4 C52_A:4 C47_A:4 120.0 . . ?
C1_A:4 N_A:4 C2_A:4 97.2(13) . . ?
C1_A:4 N_A:4 C3_A:4 92.1(10) . . ?
C2_A:4 N_A:4 C3_A:4 112.0(11) . . ?
C1_A:4 N_A:4 C_A:4 135.7(17) . . ?
C2_A:4 N_A:4 C_A:4 90.2(11) . . ?
C3_A:4 N_A:4 C_A:4 125.2(15) . . ?
C15_A:4 N1_A:4 C18_A:4 111.4(8) . . ?
C23_A:4 N2_A:4 C20_A:4 105.6(8) . . ?
C25_A:4 N3_A:4 C28_A:4 109.9(8) . . ?
C32_A:4 N4_A:4 C35_A:4 104.0(10) . . ?
C32_A:4 N4_A:4 C36_A:4 111.4(11) . . ?
C35_A:4 N4_A:4 C36_A:4 135.1(14) . . ?
C32_A:4 N4_A:4 C37_A:4 114.8(10) . . ?
C35_A:4 N4_A:4 C37_A:4 98.3(12) . . ?
C36_A:4 N4_A:4 C37_A:4 91.2(10) . . ?
C44_A:4 N5_A:4 C46_A:4 100.9(11) . . ?
C44_A:4 N5_A:4 C41_A:4 112.4(9) . . ?
C46_A:4 N5_A:4 C41_A:4 111.4(8) . . ?
C44_A:4 N5_A:4 C45_A:4 115.1(10) . . ?
C46_A:4 N5_A:4 C45_A:4 108.8(10) . . ?
C41_A:4 N5_A:4 C45_A:4 108.0(7) . . ?
C54_A:4 N6_A:4 C55_A:4 122.6(11) . . ?
C54_A:4 N6_A:4 C50_A:4 110.7(8) . . ?
C55_A:4 N6_A:4 C50_A:4 114.3(7) . . ?
C54_A:4 N6_A:4 C53_A:4 99.6(11) . . ?
C55_A:4 N6_A:4 C53_A:4 102.7(10) . . ?
C50_A:4 N6_A:4 C53_A:4 103.2(7) . . ?
C10_A:4 N7_A:4 C13_A:4 106.8(8) . . ?
C4_A:5 C3_A:5 C8_A:5 120.0 . . ?
C4_A:5 C3_A:5 N_A:5 119.1(5) . . ?
C8_A:5 C3_A:5 N_A:5 119.7(5) . . ?
C5_A:5 C4_A:5 C3_A:5 120.0 . . ?
C6_A:5 C5_A:5 C4_A:5 120.0 . . ?
C7_A:5 C6_A:5 C5_A:5 120.0 . . ?
C7_A:5 C6_A:5 C9_A:5 119.4(5) . . ?
C5_A:5 C6_A:5 C9_A:5 120.4(5) . . ?
C8_A:5 C7_A:5 C6_A:5 120.0 . . ?
C7_A:5 C8_A:5 C3_A:5 120.0 . . ?
C28_A:5 C9_A:5 C10_A:5 128.7(8) . . ?
C28_A:5 C9_A:5 C6_A:5 116.3(7) . . ?
C10_A:5 C9_A:5 C6_A:5 114.9(7) . . ?
N7_A:5 C10_A:5 C11_A:5 108.4(9) . . ?
N7_A:5 C10_A:5 C9_A:5 122.3(8) . . ?
C11_A:5 C10_A:5 C9_A:5 129.2(9) . . ?
C12_A:5 C11_A:5 C10_A:5 112.4(9) . . ?
C11_A:5 C12_A:5 C13_A:5 101.7(8) . . ?
N7_A:5 C13_A:5 C14_A:5 127.3(8) . . ?
N7_A:5 C13_A:5 C12_A:5 108.0(8) . . ?
C14_A:5 C13_A:5 C12_A:5 124.5(8) . . ?
C15_A:5 C14_A:5 C13_A:5 124.8(8) . . ?
C15_A:5 C14_A:5 C47_A:5 118.4(8) . . ?
C13_A:5 C14_A:5 C47_A:5 116.7(8) . . ?
N1_A:5 C15_A:5 C14_A:5 127.6(8) . . ?
N1_A:5 C15_A:5 C16_A:5 107.5(8) . . ?
C14_A:5 C15_A:5 C16_A:5 124.8(9) . . ?
C17_A:5 C16_A:5 C15_A:5 108.5(9) . . ?
C16_A:5 C17_A:5 C18_A:5 109.0(10) . . ?
C17_A:5 C18_A:5 N1_A:5 108.6(8) . . ?
C17_A:5 C18_A:5 C19_A:5 124.7(9) . . ?
N1_A:5 C18_A:5 C19_A:5 126.6(8) . . ?
C20_A:5 C19_A:5 C38_A:5 120.4(8) . . ?
C20_A:5 C19_A:5 C18_A:5 123.2(9) . . ?
C38_A:5 C19_A:5 C18_A:5 116.3(8) . . ?
C19_A:5 C20_A:5 N2_A:5 127.3(8) . . ?
C19_A:5 C20_A:5 C21_A:5 128.0(9) . . ?
N2_A:5 C20_A:5 C21_A:5 104.6(8) . . ?
C22_A:5 C21_A:5 C20_A:5 105.5(8) . . ?
C23_A:5 C22_A:5 C21_A:5 113.2(9) . . ?
C22_A:5 C23_A:5 C24_A:5 128.9(9) . . ?
C22_A:5 C23_A:5 N2_A:5 107.1(8) . . ?
C24_A:5 C23_A:5 N2_A:5 123.9(8) . . ?
C23_A:5 C24_A:5 C25_A:5 126.4(8) . . ?
C23_A:5 C24_A:5 C29_A:5 116.4(8) . . ?
C25_A:5 C24_A:5 C29_A:5 117.1(8) . . ?
N3_A:5 C25_A:5 C26_A:5 113.7(8) . . ?
N3_A:5 C25_A:5 C24_A:5 126.7(8) . . ?
C26_A:5 C25_A:5 C24_A:5 119.5(8) . . ?
C27_A:5 C26_A:5 C25_A:5 104.3(8) . . ?
C26_A:5 C27_A:5 C28_A:5 106.4(8) . . ?
C9_A:5 C28_A:5 N3_A:5 124.4(8) . . ?
C9_A:5 C28_A:5 C27_A:5 125.2(9) . . ?
N3_A:5 C28_A:5 C27_A:5 110.2(8) . . ?
C30_A:5 C29_A:5 C34_A:5 120.0 . . ?
C30_A:5 C29_A:5 C24_A:5 118.6(5) . . ?
C34_A:5 C29_A:5 C24_A:5 121.2(5) . . ?
C31_A:5 C30_A:5 C29_A:5 120.0 . . ?
C30_A:5 C31_A:5 C32_A:5 120.0 . . ?
C33_A:5 C32_A:5 C31_A:5 120.0 . . ?
C33_A:5 C32_A:5 N4_A:5 115.8(5) . . ?
C31_A:5 C32_A:5 N4_A:5 124.1(5) . . ?
C32_A:5 C33_A:5 C34_A:5 120.0 . . ?
C33_A:5 C34_A:5 C29_A:5 120.0 . . ?
C39_A:5 C38_A:5 C43_A:5 120.0 . . ?
C39_A:5 C38_A:5 C19_A:5 119.6(7) . . ?
C43_A:5 C38_A:5 C19_A:5 120.3(7) . . ?
C38_A:5 C39_A:5 C40_A:5 120.0 . . ?
C41_A:5 C40_A:5 C39_A:5 120.0 . . ?
C40_A:5 C41_A:5 C42_A:5 120.0 . . ?
C40_A:5 C41_A:5 N5_A:5 123.2(5) . . ?
C42_A:5 C41_A:5 N5_A:5 116.6(5) . . ?
C43_A:5 C42_A:5 C41_A:5 120.0 . . ?
C42_A:5 C43_A:5 C38_A:5 120.0 . . ?
C48_A:5 C47_A:5 C52_A:5 120.0 . . ?
C48_A:5 C47_A:5 C14_A:5 120.6(6) . . ?
C52_A:5 C47_A:5 C14_A:5 119.3(6) . . ?
C49_A:5 C48_A:5 C47_A:5 120.0 . . ?
C48_A:5 C49_A:5 C50_A:5 120.0 . . ?
C51_A:5 C50_A:5 C49_A:5 120.0 . . ?
C51_A:5 C50_A:5 N6_A:5 121.1(5) . . ?
C49_A:5 C50_A:5 N6_A:5 118.8(5) . . ?
C50_A:5 C51_A:5 C52_A:5 120.0 . . ?
C51_A:5 C52_A:5 C47_A:5 120.0 . . ?
C1_A:5 N_A:5 C2_A:5 132.6(11) . . ?
C1_A:5 N_A:5 C3_A:5 114.5(9) . . ?
C2_A:5 N_A:5 C3_A:5 106.8(8) . . ?
C1_A:5 N_A:5 C_A:5 103.7(11) . . ?
C2_A:5 N_A:5 C_A:5 96.6(10) . . ?
C3_A:5 N_A:5 C_A:5 92.3(7) . . ?
C15_A:5 N1_A:5 C18_A:5 106.2(7) . . ?
C23_A:5 N2_A:5 C20_A:5 109.3(7) . . ?
C25_A:5 N3_A:5 C28_A:5 105.1(7) . . ?
C32_A:5 N4_A:5 C35_A:5 112.9(6) . . ?
C32_A:5 N4_A:5 C37_A:5 109.4(6) . . ?
C35_A:5 N4_A:5 C37_A:5 108.8(7) . . ?
C32_A:5 N4_A:5 C36_A:5 112.4(6) . . ?
C35_A:5 N4_A:5 C36_A:5 102.8(7) . . ?
C37_A:5 N4_A:5 C36_A:5 110.3(7) . . ?
C44_A:5 N5_A:5 C41_A:5 111.8(8) . . ?
C44_A:5 N5_A:5 C45_A:5 109.0(7) . . ?
C41_A:5 N5_A:5 C45_A:5 111.8(6) . . ?
C44_A:5 N5_A:5 C46_A:5 104.5(8) . . ?
C41_A:5 N5_A:5 C46_A:5 109.0(6) . . ?
C45_A:5 N5_A:5 C46_A:5 110.5(8) . . ?
C55_A:5 N6_A:5 C50_A:5 111.3(6) . . ?
C55_A:5 N6_A:5 C53_A:5 114.2(7) . . ?
C50_A:5 N6_A:5 C53_A:5 107.5(6) . . ?
C55_A:5 N6_A:5 C54_A:5 105.6(7) . . ?
C50_A:5 N6_A:5 C54_A:5 106.6(6) . . ?
C53_A:5 N6_A:5 C54_A:5 111.5(7) . . ?
C13_A:5 N7_A:5 C10_A:5 109.4(8) . . ?
C4_A:6 C3_A:6 C8_A:6 120.0 . . ?
C4_A:6 C3_A:6 N_A:6 118.7(5) . . ?
C8_A:6 C3_A:6 N_A:6 121.0(5) . . ?
C3_A:6 C4_A:6 C5_A:6 120.0 . . ?
C4_A:6 C5_A:6 C6_A:6 120.0 . . ?
C7_A:6 C6_A:6 C5_A:6 120.0 . . ?
C7_A:6 C6_A:6 C9_A:6 118.5(6) . . ?
C5_A:6 C6_A:6 C9_A:6 121.4(6) . . ?
C6_A:6 C7_A:6 C8_A:6 120.0 . . ?
C7_A:6 C8_A:6 C3_A:6 120.0 . . ?
C10_A:6 C9_A:6 C28_A:6 125.1(11) . . ?
C10_A:6 C9_A:6 C6_A:6 116.7(11) . . ?
C28_A:6 C9_A:6 C6_A:6 117.6(11) . . ?
N7_A:6 C10_A:6 C9_A:6 128.6(13) . . ?
N7_A:6 C10_A:6 C11_A:6 109.2(13) . . ?
C9_A:6 C10_A:6 C11_A:6 121.8(13) . . ?
C12_A:6 C11_A:6 C10_A:6 110.9(15) . . ?
C11_A:6 C12_A:6 C13_A:6 105.0(14) . . ?
C14_A:6 C13_A:6 N7_A:6 126.3(13) . . ?
C14_A:6 C13_A:6 C12_A:6 127.6(12) . . ?
N7_A:6 C13_A:6 C12_A:6 105.6(12) . . ?
C13_A:6 C14_A:6 C15_A:6 125.7(12) . . ?
C13_A:6 C14_A:6 C47_A:6 121.4(12) . . ?
C15_A:6 C14_A:6 C47_A:6 112.9(11) . . ?
N1_A:6 C15_A:6 C14_A:6 123.6(12) . . ?
N1_A:6 C15_A:6 C16_A:6 109.0(12) . . ?
C14_A:6 C15_A:6 C16_A:6 126.4(12) . . ?
C17_A:6 C16_A:6 C15_A:6 106.0(11) . . ?
C16_A:6 C17_A:6 C18_A:6 111.4(13) . . ?
C17_A:6 C18_A:6 C19_A:6 130.5(12) . . ?
C17_A:6 C18_A:6 N1_A:6 108.0(11) . . ?
C19_A:6 C18_A:6 N1_A:6 121.3(10) . . ?
C20_A:6 C19_A:6 C18_A:6 123.6(11) . . ?
C20_A:6 C19_A:6 C38_A:6 122.9(11) . . ?
C18_A:6 C19_A:6 C38_A:6 113.5(9) . . ?
N2_A:6 C20_A:6 C19_A:6 130.2(12) . . ?
N2_A:6 C20_A:6 C21_A:6 108.7(10) . . ?
C19_A:6 C20_A:6 C21_A:6 121.1(11) . . ?
C22_A:6 C21_A:6 C20_A:6 106.4(11) . . ?
C21_A:6 C22_A:6 C23_A:6 107.0(11) . . ?
N2_A:6 C23_A:6 C24_A:6 128.5(11) . . ?
N2_A:6 C23_A:6 C22_A:6 109.2(9) . . ?
C24_A:6 C23_A:6 C22_A:6 122.0(10) . . ?
C25_A:6 C24_A:6 C23_A:6 127.7(10) . . ?
C25_A:6 C24_A:6 C29_A:6 112.6(9) . . ?
C23_A:6 C24_A:6 C29_A:6 119.4(10) . . ?
N3_A:6 C25_A:6 C24_A:6 121.7(10) . . ?
N3_A:6 C25_A:6 C26_A:6 110.4(10) . . ?
C24_A:6 C25_A:6 C26_A:6 127.7(11) . . ?
C27_A:6 C26_A:6 C25_A:6 107.2(10) . . ?
C26_A:6 C27_A:6 C28_A:6 105.7(10) . . ?
N3_A:6 C28_A:6 C9_A:6 125.7(11) . . ?
N3_A:6 C28_A:6 C27_A:6 107.9(11) . . ?
C9_A:6 C28_A:6 C27_A:6 126.4(11) . . ?
C30_A:6 C29_A:6 C34_A:6 120.0 . . ?
C30_A:6 C29_A:6 C24_A:6 121.5(6) . . ?
C34_A:6 C29_A:6 C24_A:6 118.0(5) . . ?
C29_A:6 C30_A:6 C31_A:6 120.0 . . ?
C32_A:6 C31_A:6 C30_A:6 120.0 . . ?
C31_A:6 C32_A:6 C33_A:6 120.0 . . ?
C31_A:6 C32_A:6 N4_A:6 120.5(6) . . ?
C33_A:6 C32_A:6 N4_A:6 119.4(6) . . ?
C34_A:6 C33_A:6 C32_A:6 120.0 . . ?
C33_A:6 C34_A:6 C29_A:6 120.0 . . ?
C39_A:6 C38_A:6 C43_A:6 120.0 . . ?
C39_A:6 C38_A:6 C19_A:6 120.1(6) . . ?
C43_A:6 C38_A:6 C19_A:6 119.8(6) . . ?
C38_A:6 C39_A:6 C40_A:6 120.0 . . ?
C41_A:6 C40_A:6 C39_A:6 120.0 . . ?
C42_A:6 C41_A:6 C40_A:6 120.0 . . ?
C42_A:6 C41_A:6 N5_A:6 122.0(6) . . ?
C40_A:6 C41_A:6 N5_A:6 118.0(6) . . ?
C41_A:6 C42_A:6 C43_A:6 120.0 . . ?
C42_A:6 C43_A:6 C38_A:6 120.0 . . ?
C48_A:6 C47_A:6 C52_A:6 120.0 . . ?
C48_A:6 C47_A:6 C14_A:6 120.5(7) . . ?
C52_A:6 C47_A:6 C14_A:6 119.0(7) . . ?
C47_A:6 C48_A:6 C49_A:6 120.0 . . ?
C50_A:6 C49_A:6 C48_A:6 120.0 . . ?
C49_A:6 C50_A:6 C51_A:6 120.0 . . ?
C49_A:6 C50_A:6 N6_A:6 122.2(8) . . ?
C51_A:6 C50_A:6 N6_A:6 117.8(8) . . ?
C50_A:6 C51_A:6 C52_A:6 120.0 . . ?
C51_A:6 C52_A:6 C47_A:6 120.0 . . ?
C2_A:6 N_A:6 C3_A:6 114.6(10) . . ?
C2_A:6 N_A:6 C_A:6 110.5(17) . . ?
C3_A:6 N_A:6 C_A:6 108.2(9) . . ?
C2_A:6 N_A:6 C1_A:6 103.1(14) . . ?
C3_A:6 N_A:6 C1_A:6 111.0(11) . . ?
C_A:6 N_A:6 C1_A:6 109.4(15) . . ?
C15_A:6 N1_A:6 C18_A:6 105.2(10) . . ?
C23_A:6 N2_A:6 C20_A:6 108.6(10) . . ?
C28_A:6 N3_A:6 C25_A:6 108.6(10) . . ?
C35_A:6 N4_A:6 C37_A:6 100.6(14) . . ?
C35_A:6 N4_A:6 C32_A:6 105.5(9) . . ?
C37_A:6 N4_A:6 C32_A:6 112.4(9) . . ?
C35_A:6 N4_A:6 C36_A:6 112.5(13) . . ?
C37_A:6 N4_A:6 C36_A:6 115.9(17) . . ?
C32_A:6 N4_A:6 C36_A:6 109.2(9) . . ?
C46_A:6 N5_A:6 C41_A:6 111.7(8) . . ?
C46_A:6 N5_A:6 C44_A:6 106.0(8) . . ?
C41_A:6 N5_A:6 C44_A:6 106.0(7) . . ?
C46_A:6 N5_A:6 C45_A:6 113.5(10) . . ?
C41_A:6 N5_A:6 C45_A:6 110.3(8) . . ?
C44_A:6 N5_A:6 C45_A:6 108.9(8) . . ?
C54_A:6 N6_A:6 C50_A:6 103.9(12) . . ?
C54_A:6 N6_A:6 C53_A:6 114.9(15) . . ?
C50_A:6 N6_A:6 C53_A:6 114.0(11) . . ?
C54_A:6 N6_A:6 C55_A:6 104.2(15) . . ?
C50_A:6 N6_A:6 C55_A:6 105.5(11) . . ?
C53_A:6 N6_A:6 C55_A:6 113.2(15) . . ?
C10_A:6 N7_A:6 C13_A:6 109.3(13) . . ?
C37_B:1 C38_B:1 C39_B:1 119.5(11) . . ?
C37_B:1 C38_B:1 C42_B:1 122.6(10) . . ?
C39_B:1 C38_B:1 C42_B:1 117.9(11) . . ?
C45_B:1 C49_B:1 C50_B:1 114.8(9) . . ?
C25_B:1 C24_B:1 C23_B:1 124.9(14) . . ?
C25_B:1 C24_B:1 S4_B:1 122.2(13) . . ?
C23_B:1 C24_B:1 S4_B:1 110.7(12) . . ?
C17_B:1 C18_B:1 C19_B:1 118.6(13) . . ?
C53_B:1 C52_B:1 C51_B:1 119.9(13) . . ?
C53_B:1 C52_B:1 C_B:1 117.7(11) . . ?
C51_B:1 C52_B:1 C_B:1 121.6(13) . . ?
C16_B:1 C17_B:1 C18_B:1 122.7(12) . . ?
C16_B:1 C17_B:1 S5_B:1 116.8(9) . . ?
C18_B:1 C17_B:1 S5_B:1 118.6(10) . . ?
O_B:1 C6_B:1 C1_B:1 123.7(12) . . ?
O_B:1 C6_B:1 C5_B:1 113.9(12) . . ?
C1_B:1 C6_B:1 C5_B:1 122.4(13) . . ?
C46_B:1 C47_B:1 C48_B:1 119.0(14) . . ?
C46_B:1 C47_B:1 S2_B:1 120.3(12) . . ?
C48_B:1 C47_B:1 S2_B:1 120.0(11) . . ?
C32_B:1 C33_B:1 C34_B:1 121.2(10) . . ?
C32_B:1 C33_B:1 S_B:1 123.4(9) . . ?
C34_B:1 C33_B:1 S_B:1 111.9(10) . . ?
C13_B:1 C12_B:1 C11_B:1 122.9(11) . . ?
C13_B:1 C12_B:1 C14_B:1 117.3(11) . . ?
C11_B:1 C12_B:1 C14_B:1 118.8(11) . . ?
C17_B:1 C16_B:1 C15_B:1 121.2(11) . . ?
C6_B:1 C1_B:1 C_B:1 118.8(12) . . ?
C6_B:1 C1_B:1 C2_B:1 120.8(15) . . ?
C_B:1 C1_B:1 C2_B:1 120.4(15) . . ?
C27_B:1 C22_B:1 C21_B:1 124.9(12) . . ?
C27_B:1 C22_B:1 C23_B:1 120.5(11) . . ?
C21_B:1 C22_B:1 C23_B:1 114.6(12) . . ?
C19_B:1 C21_B:1 C22_B:1 118.2(8) . . ?
O8_B:1 S1_B:1 O9_B:1 119.0(9) . . ?
O8_B:1 S1_B:1 O7_B:1 118.7(8) . . ?
O9_B:1 S1_B:1 O7_B:1 101.7(8) . . ?
O8_B:1 S1_B:1 C40_B:1 105.2(6) . . ?
O9_B:1 S1_B:1 C40_B:1 101.8(6) . . ?
O7_B:1 S1_B:1 C40_B:1 108.8(7) . . ?
C20_B:1 C15_B:1 C16_B:1 114.3(10) . . ?
C20_B:1 C15_B:1 C14_B:1 122.5(10) . . ?
C16_B:1 C15_B:1 C14_B:1 123.0(9) . . ?
C7_B:1 C5_B:1 C4_B:1 122.2(15) . . ?
C7_B:1 C5_B:1 C6_B:1 126.8(13) . . ?
C4_B:1 C5_B:1 C6_B:1 111.0(14) . . ?
C42_B:1 C43_B:1 C48_B:1 122.0(11) . . ?
C42_B:1 C43_B:1 C44_B:1 121.6(12) . . ?
C48_B:1 C43_B:1 C44_B:1 116.2(12) . . ?
C5_B:1 C7_B:1 C8_B:1 115.7(12) . . ?
C55_B:1 C50_B:1 C51_B:1 112.2(10) . . ?
C55_B:1 C50_B:1 C49_B:1 125.2(10) . . ?
C51_B:1 C50_B:1 C49_B:1 121.7(10) . . ?
C36_B:1 C41_B:1 C40_B:1 119.5(11) . . ?
C40_B:1 C39_B:1 C38_B:1 121.1(12) . . ?
C12_B:1 C14_B:1 C15_B:1 112.8(9) . . ?
C31_B:1 C32_B:1 C33_B:1 122.2(11) . . ?
C52_B:1 C53_B:1 C54_B:1 122.3(11) . . ?
C13_B:1 C8_B:1 C9_B:1 114.9(12) . . ?
C13_B:1 C8_B:1 C7_B:1 123.0(11) . . ?
C9_B:1 C8_B:1 C7_B:1 121.5(10) . . ?
C29_B:1 C34_B:1 C33_B:1 115.1(11) . . ?
O26_B:1 S6_B:1 O28_B:1 131.4(9) . . ?
O26_B:1 S6_B:1 O27_B:1 115.0(11) . . ?
O28_B:1 S6_B:1 O27_B:1 79.9(9) . . ?
O26_B:1 S6_B:1 C10_B:1 110.6(7) . . ?
O28_B:1 S6_B:1 C10_B:1 108.3(7) . . ?
O27_B:1 S6_B:1 C10_B:1 106.2(7) . . ?
C2_B:1 C3_B:1 C4_B:1 122.9(15) . . ?
C2_B:1 C3_B:1 S7_B:1 117.8(16) . . ?
C4_B:1 C3_B:1 S7_B:1 119.0(15) . . ?
O18_B:1 C37_B:1 C38_B:1 115.6(11) . . ?
O18_B:1 C37_B:1 C36_B:1 121.5(12) . . ?
C38_B:1 C37_B:1 C36_B:1 122.8(11) . . ?
O30_B:1 S7_B:1 O29_B:1 120.1(15) . . ?
O30_B:1 S7_B:1 O31_B:1 107.9(12) . . ?
O29_B:1 S7_B:1 O31_B:1 107.1(14) . . ?
O30_B:1 S7_B:1 C3_B:1 112.2(11) . . ?
O29_B:1 S7_B:1 C3_B:1 101.8(8) . . ?
O31_B:1 S7_B:1 C3_B:1 106.9(8) . . ?
O11_B:1 S2_B:1 O10_B:1 130.4(11) . . ?
O11_B:1 S2_B:1 O12_B:1 98.7(9) . . ?
O10_B:1 S2_B:1 O12_B:1 108.6(12) . . ?
O11_B:1 S2_B:1 C47_B:1 108.4(7) . . ?
O10_B:1 S2_B:1 C47_B:1 106.6(8) . . ?
O12_B:1 S2_B:1 C47_B:1 100.1(8) . . ?
O23_B:1 S5_B:1 O24_B:1 129.3(11) . . ?
O23_B:1 S5_B:1 O25_B:1 109.0(11) . . ?
O24_B:1 S5_B:1 O25_B:1 97.9(11) . . ?
O23_B:1 S5_B:1 C17_B:1 105.1(7) . . ?
O24_B:1 S5_B:1 C17_B:1 106.9(7) . . ?
O25_B:1 S5_B:1 C17_B:1 107.0(7) . . ?
C54_B:1 C55_B:1 C50_B:1 128.3(11) . . ?
C47_B:1 C46_B:1 C45_B:1 123.1(13) . . ?
C43_B:1 C42_B:1 C38_B:1 119.8(9) . . ?
C3_B:1 C2_B:1 C1_B:1 119.2(16) . . ?
O21_B:1 S4_B:1 O20_B:1 114.1(14) . . ?
O21_B:1 S4_B:1 O22_B:1 121.7(16) . . ?
O20_B:1 S4_B:1 O22_B:1 106.2(18) . . ?
O21_B:1 S4_B:1 C24_B:1 102.5(9) . . ?
O20_B:1 S4_B:1 C24_B:1 108.6(9) . . ?
O22_B:1 S4_B:1 C24_B:1 102.3(10) . . ?
C12_B:1 C11_B:1 C10_B:1 116.7(12) . . ?
C52_B:1 C51_B:1 O16_B:1 123.4(11) . . ?
C52_B:1 C51_B:1 C50_B:1 123.2(12) . . ?
O16_B:1 C51_B:1 C50_B:1 113.4(10) . . ?
C55_B:1 C54_B:1 C53_B:1 113.8(12) . . ?
C55_B:1 C54_B:1 S3_B:1 126.7(10) . . ?
C53_B:1 C54_B:1 S3_B:1 119.3(10) . . ?
O4_B:1 S_B:1 O5_B:1 115.0(9) . . ?
O4_B:1 S_B:1 O6_B:1 111.9(7) . . ?
O5_B:1 S_B:1 O6_B:1 104.9(8) . . ?
O4_B:1 S_B:1 C33_B:1 104.7(6) . . ?
O5_B:1 S_B:1 C33_B:1 112.6(7) . . ?
O6_B:1 S_B:1 C33_B:1 107.6(6) . . ?
C3_B:1 C4_B:1 C5_B:1 122.6(16) . . ?
C20_B:1 C19_B:1 C18_B:1 119.8(11) . . ?
C20_B:1 C19_B:1 C21_B:1 121.6(11) . . ?
C18_B:1 C19_B:1 C21_B:1 117.3(12) . . ?
C26_B:1 C28_B:1 C29_B:1 111.2(11) . . ?
C10_B:1 C9_B:1 C8_B:1 121.8(11) . . ?
C41_B:1 C36_B:1 C37_B:1 118.3(13) . . ?
C41_B:1 C36_B:1 C35_B:1 119.4(12) . . ?
C37_B:1 C36_B:1 C35_B:1 122.2(11) . . ?
O14_B:1 S3_B:1 O13_B:1 119.3(8) . . ?
O14_B:1 S3_B:1 O15_B:1 113.4(8) . . ?
O13_B:1 S3_B:1 O15_B:1 103.3(8) . . ?
O14_B:1 S3_B:1 C54_B:1 112.3(8) . . ?
O13_B:1 S3_B:1 C54_B:1 107.2(6) . . ?
O15_B:1 S3_B:1 C54_B:1 98.9(7) . . ?
C32_B:1 C31_B:1 C30_B:1 117.5(11) . . ?
C32_B:1 C31_B:1 C35_B:1 119.7(10) . . ?
C30_B:1 C31_B:1 C35_B:1 121.6(10) . . ?
C25_B:1 C26_B:1 C28_B:1 120.2(14) . . ?
C25_B:1 C26_B:1 C27_B:1 115.7(14) . . ?
C28_B:1 C26_B:1 C27_B:1 124.0(13) . . ?
C9_B:1 C10_B:1 C11_B:1 122.2(11) . . ?
C9_B:1 C10_B:1 S6_B:1 118.5(10) . . ?
C11_B:1 C10_B:1 S6_B:1 119.1(11) . . ?
C39_B:1 C40_B:1 C41_B:1 118.6(10) . . ?
C39_B:1 C40_B:1 S1_B:1 126.0(11) . . ?
C41_B:1 C40_B:1 S1_B:1 115.4(9) . . ?
C1_B:1 C_B:1 C52_B:1 119.4(10) . . ?
C47_B:1 C48_B:1 C43_B:1 122.3(12) . . ?
C24_B:1 C23_B:1 C22_B:1 109.9(13) . . ?
C34_B:1 C29_B:1 C30_B:1 124.2(11) . . ?
C34_B:1 C29_B:1 C28_B:1 119.1(11) . . ?
C30_B:1 C29_B:1 C28_B:1 116.7(10) . . ?
C44_B:1 C45_B:1 C49_B:1 121.3(12) . . ?
C44_B:1 C45_B:1 C46_B:1 117.5(13) . . ?
C49_B:1 C45_B:1 C46_B:1 121.2(12) . . ?
C36_B:1 C35_B:1 C31_B:1 113.0(9) . . ?
C24_B:1 C25_B:1 C26_B:1 123.8(15) . . ?
O19_B:1 C30_B:1 C29_B:1 121.4(10) . . ?
O19_B:1 C30_B:1 C31_B:1 120.1(10) . . ?
C29_B:1 C30_B:1 C31_B:1 118.4(11) . . ?
C45_B:1 C44_B:1 O17_B:1 118.4(11) . . ?
C45_B:1 C44_B:1 C43_B:1 121.3(13) . . ?
O17_B:1 C44_B:1 C43_B:1 120.2(11) . . ?
O1_B:1 C13_B:1 C12_B:1 122.7(10) . . ?
O1_B:1 C13_B:1 C8_B:1 116.6(11) . . ?
C12_B:1 C13_B:1 C8_B:1 119.6(12) . . ?
C19_B:1 C20_B:1 O2_B:1 116.9(10) . . ?
C19_B:1 C20_B:1 C15_B:1 122.4(12) . . ?
O2_B:1 C20_B:1 C15_B:1 120.0(11) . . ?
O3_B:1 C27_B:1 C22_B:1 118.4(12) . . ?
O3_B:1 C27_B:1 C26_B:1 117.7(12) . . ?
C22_B:1 C27_B:1 C26_B:1 123.6(13) . . ?
O5_B:2 S_B:2 O4_B:2 101.7(14) . . ?
O5_B:2 S_B:2 O6_B:2 129.4(14) . . ?
O4_B:2 S_B:2 O6_B:2 94.2(11) . . ?
O5_B:2 S_B:2 C33_B:2 108.0(8) . . ?
O4_B:2 S_B:2 C33_B:2 111.8(7) . . ?
O6_B:2 S_B:2 C33_B:2 109.9(7) . . ?
C40_B:2 C39_B:2 C38_B:2 121.0(10) . . ?
C_B:2 C1_B:2 C6_B:2 122.3(11) . . ?
C_B:2 C1_B:2 C2_B:2 128.9(11) . . ?
C6_B:2 C1_B:2 C2_B:2 108.7(11) . . ?
C46_B:2 C47_B:2 C48_B:2 126.2(11) . . ?
C46_B:2 C47_B:2 S2_B:2 118.0(10) . . ?
C48_B:2 C47_B:2 S2_B:2 115.8(10) . . ?
C36_B:2 C35_B:2 C31_B:2 106.2(8) . . ?
C3_B:2 C4_B:2 C5_B:2 124.6(13) . . ?
C24_B:2 C25_B:2 C26_B:2 115.1(10) . . ?
O23_B:2 S5_B:2 O24_B:2 110.7(5) . . ?
O23_B:2 S5_B:2 O25_B:2 112.6(6) . . ?
O24_B:2 S5_B:2 O25_B:2 112.4(6) . . ?
O23_B:2 S5_B:2 C17_B:2 108.4(6) . . ?
O24_B:2 S5_B:2 C17_B:2 105.6(5) . . ?
O25_B:2 S5_B:2 C17_B:2 106.8(5) . . ?
C27_B:2 C22_B:2 C21_B:2 125.4(10) . . ?
C27_B:2 C22_B:2 C23_B:2 117.2(10) . . ?
C21_B:2 C22_B:2 C23_B:2 117.4(9) . . ?
C20_B:2 C19_B:2 C18_B:2 123.7(10) . . ?
C20_B:2 C19_B:2 C21_B:2 119.2(9) . . ?
C18_B:2 C19_B:2 C21_B:2 116.7(9) . . ?
C31_B:2 C30_B:2 O19_B:2 115.4(9) . . ?
C31_B:2 C30_B:2 C29_B:2 121.6(10) . . ?
O19_B:2 C30_B:2 C29_B:2 122.7(9) . . ?
O30_B:2 S7_B:2 O29_B:2 129.5(10) . . ?
O30_B:2 S7_B:2 O31_B:2 97.5(10) . . ?
O29_B:2 S7_B:2 O31_B:2 112.8(10) . . ?
O30_B:2 S7_B:2 C3_B:2 107.8(7) . . ?
O29_B:2 S7_B:2 C3_B:2 102.0(8) . . ?
O31_B:2 S7_B:2 C3_B:2 105.4(7) . . ?
C3_B:2 C2_B:2 C1_B:2 132.8(13) . . ?
C23_B:2 C24_B:2 C25_B:2 121.4(11) . . ?
C23_B:2 C24_B:2 S4_B:2 120.4(9) . . ?
C25_B:2 C24_B:2 S4_B:2 117.9(10) . . ?
C29_B:2 C34_B:2 C33_B:2 124.1(11) . . ?
O16_B:2 C51_B:2 C52_B:2 120.1(9) . . ?
O16_B:2 C51_B:2 C50_B:2 118.2(9) . . ?
C52_B:2 C51_B:2 C50_B:2 121.6(10) . . ?
O1_B:2 C13_B:2 C8_B:2 124.3(11) . . ?
O1_B:2 C13_B:2 C12_B:2 117.8(10) . . ?
C8_B:2 C13_B:2 C12_B:2 117.9(11) . . ?
C39_B:2 C40_B:2 C41_B:2 119.2(9) . . ?
C39_B:2 C40_B:2 S1_B:2 123.9(9) . . ?
C41_B:2 C40_B:2 S1_B:2 116.8(8) . . ?
C6_B:2 C5_B:2 C4_B:2 123.2(12) . . ?
C6_B:2 C5_B:2 C7_B:2 119.7(11) . . ?
C4_B:2 C5_B:2 C7_B:2 116.9(11) . . ?
O_B:2 C6_B:2 C5_B:2 123.6(11) . . ?
O_B:2 C6_B:2 C1_B:2 117.2(11) . . ?
C5_B:2 C6_B:2 C1_B:2 119.2(12) . . ?
C1_B:2 C_B:2 C52_B:2 109.9(10) . . ?
C8_B:2 C7_B:2 C5_B:2 115.2(9) . . ?
C17_B:2 C16_B:2 C15_B:2 121.4(10) . . ?
C53_B:2 C54_B:2 C55_B:2 123.4(11) . . ?
C53_B:2 C54_B:2 S3_B:2 117.7(10) . . ?
C55_B:2 C54_B:2 S3_B:2 118.9(10) . . ?
C44_B:2 C43_B:2 C48_B:2 120.6(10) . . ?
C44_B:2 C43_B:2 C42_B:2 122.3(10) . . ?
C48_B:2 C43_B:2 C42_B:2 117.0(10) . . ?
O27_B:2 S6_B:2 O28_B:2 133.5(10) . . ?
O27_B:2 S6_B:2 O26_B:2 104.0(12) . . ?
O28_B:2 S6_B:2 O26_B:2 92.7(10) . . ?
O27_B:2 S6_B:2 C10_B:2 110.3(8) . . ?
O28_B:2 S6_B:2 C10_B:2 107.1(8) . . ?
O26_B:2 S6_B:2 C10_B:2 103.6(8) . . ?
C44_B:2 C45_B:2 C49_B:2 125.3(10) . . ?
C44_B:2 C45_B:2 C46_B:2 116.8(11) . . ?
C49_B:2 C45_B:2 C46_B:2 117.9(10) . . ?
C12_B:2 C14_B:2 C15_B:2 119.2(10) . . ?
C34_B:2 C29_B:2 C30_B:2 119.2(10) . . ?
C34_B:2 C29_B:2 C28_B:2 123.3(10) . . ?
C30_B:2 C29_B:2 C28_B:2 117.5(9) . . ?
C37_B:2 C36_B:2 C41_B:2 116.7(9) . . ?
C37_B:2 C36_B:2 C35_B:2 123.4(9) . . ?
C41_B:2 C36_B:2 C35_B:2 119.6(9) . . ?
C11_B:2 C10_B:2 C9_B:2 119.6(12) . . ?
C11_B:2 C10_B:2 S6_B:2 120.0(11) . . ?
C9_B:2 C10_B:2 S6_B:2 120.3(11) . . ?
C30_B:2 C31_B:2 C32_B:2 118.0(10) . . ?
C30_B:2 C31_B:2 C35_B:2 125.1(10) . . ?
C32_B:2 C31_B:2 C35_B:2 115.6(9) . . ?
C33_B:2 C32_B:2 C31_B:2 117.6(11) . . ?
C45_B:2 C49_B:2 C50_B:2 115.8(9) . . ?
C29_B:2 C28_B:2 C26_B:2 114.4(8) . . ?
C2_B:2 C3_B:2 C4_B:2 111.1(13) . . ?
C2_B:2 C3_B:2 S7_B:2 124.6(13) . . ?
C4_B:2 C3_B:2 S7_B:2 124.2(12) . . ?
O22_B:2 S4_B:2 O20_B:2 110.1(7) . . ?
O22_B:2 S4_B:2 O21_B:2 118.4(8) . . ?
O20_B:2 S4_B:2 O21_B:2 106.3(6) . . ?
O22_B:2 S4_B:2 C24_B:2 108.7(6) . . ?
O20_B:2 S4_B:2 C24_B:2 105.5(5) . . ?
O21_B:2 S4_B:2 C24_B:2 107.1(6) . . ?
C43_B:2 C42_B:2 C38_B:2 114.2(7) . . ?
C51_B:2 C52_B:2 C53_B:2 120.1(10) . . ?
C51_B:2 C52_B:2 C_B:2 117.4(9) . . ?
C53_B:2 C52_B:2 C_B:2 122.2(9) . . ?
C19_B:2 C18_B:2 C17_B:2 114.7(10) . . ?
C9_B:2 C8_B:2 C13_B:2 124.4(11) . . ?
C9_B:2 C8_B:2 C7_B:2 118.5(12) . . ?
C13_B:2 C8_B:2 C7_B:2 116.3(11) . . ?
O12_B:2 S2_B:2 O11_B:2 109.7(8) . . ?
O12_B:2 S2_B:2 O10_B:2 115.1(7) . . ?
O11_B:2 S2_B:2 O10_B:2 108.4(7) . . ?
O12_B:2 S2_B:2 C47_B:2 108.5(6) . . ?
O11_B:2 S2_B:2 C47_B:2 107.7(6) . . ?
O10_B:2 S2_B:2 C47_B:2 107.2(6) . . ?
O9_B:2 S1_B:2 O8_B:2 114.5(6) . . ?
O9_B:2 S1_B:2 O7_B:2 114.9(6) . . ?
O8_B:2 S1_B:2 O7_B:2 110.1(6) . . ?
O9_B:2 S1_B:2 C40_B:2 106.6(5) . . ?
O8_B:2 S1_B:2 C40_B:2 105.2(5) . . ?
O7_B:2 S1_B:2 C40_B:2 104.6(5) . . ?
C10_B:2 C11_B:2 C12_B:2 119.9(11) . . ?
C27_B:2 C26_B:2 C25_B:2 124.0(10) . . ?
C27_B:2 C26_B:2 C28_B:2 118.2(9) . . ?
C25_B:2 C26_B:2 C28_B:2 117.7(10) . . ?
C16_B:2 C17_B:2 C18_B:2 124.0(10) . . ?
C16_B:2 C17_B:2 S5_B:2 116.2(9) . . ?
C18_B:2 C17_B:2 S5_B:2 119.3(9) . . ?
C8_B:2 C9_B:2 C10_B:2 119.8(12) . . ?
C47_B:2 C46_B:2 C45_B:2 116.7(11) . . ?
C45_B:2 C44_B:2 C43_B:2 122.8(10) . . ?
C45_B:2 C44_B:2 O17_B:2 117.3(10) . . ?
C43_B:2 C44_B:2 O17_B:2 119.8(10) . . ?
C36_B:2 C41_B:2 C40_B:2 119.9(10) . . ?
C38_B:2 C37_B:2 C36_B:2 123.4(10) . . ?
C38_B:2 C37_B:2 O18_B:2 121.0(9) . . ?
C36_B:2 C37_B:2 O18_B:2 115.6(9) . . ?
C32_B:2 C33_B:2 C34_B:2 118.3(11) . . ?
C32_B:2 C33_B:2 S_B:2 118.5(10) . . ?
C34_B:2 C33_B:2 S_B:2 122.8(10) . . ?
C47_B:2 C48_B:2 C43_B:2 116.8(11) . . ?
C22_B:2 C21_B:2 C19_B:2 114.8(8) . . ?
C24_B:2 C23_B:2 C22_B:2 123.0(10) . . ?
C51_B:2 C50_B:2 C55_B:2 116.0(10) . . ?
C51_B:2 C50_B:2 C49_B:2 122.9(10) . . ?
C55_B:2 C50_B:2 C49_B:2 121.2(10) . . ?
C11_B:2 C12_B:2 C14_B:2 119.4(10) . . ?
C11_B:2 C12_B:2 C13_B:2 118.4(11) . . ?
C14_B:2 C12_B:2 C13_B:2 122.2(11) . . ?
C54_B:2 C55_B:2 C50_B:2 120.3(11) . . ?
O3_B:2 C27_B:2 C22_B:2 123.3(11) . . ?
O3_B:2 C27_B:2 C26_B:2 117.4(9) . . ?
C22_B:2 C27_B:2 C26_B:2 119.1(10) . . ?
O15_B:2 S3_B:2 O14_B:2 111.7(7) . . ?
O15_B:2 S3_B:2 O13_B:2 114.5(6) . . ?
O14_B:2 S3_B:2 O13_B:2 109.5(6) . . ?
O15_B:2 S3_B:2 C54_B:2 107.4(6) . . ?
O14_B:2 S3_B:2 C54_B:2 106.3(6) . . ?
O13_B:2 S3_B:2 C54_B:2 107.0(5) . . ?
C37_B:2 C38_B:2 C39_B:2 119.3(9) . . ?
C37_B:2 C38_B:2 C42_B:2 125.8(9) . . ?
C39_B:2 C38_B:2 C42_B:2 114.6(9) . . ?
O2_B:2 C20_B:2 C19_B:2 121.2(10) . . ?
O2_B:2 C20_B:2 C15_B:2 116.1(10) . . ?
C19_B:2 C20_B:2 C15_B:2 122.3(10) . . ?
C20_B:2 C15_B:2 C16_B:2 113.9(10) . . ?
C20_B:2 C15_B:2 C14_B:2 123.5(10) . . ?
C16_B:2 C15_B:2 C14_B:2 121.7(10) . . ?
C54_B:2 C53_B:2 C52_B:2 118.4(11) . . ?
C9_B:3 C10_B:3 C11_B:3 122.2(11) . . ?
C9_B:3 C10_B:3 S6_B:3 116.5(11) . . ?
C11_B:3 C10_B:3 S6_B:3 121.2(11) . . ?
O28_B:3 S6_B:3 O26_B:3 112.9(11) . . ?
O28_B:3 S6_B:3 O27_B:3 113.4(14) . . ?
O26_B:3 S6_B:3 O27_B:3 106.5(11) . . ?
O28_B:3 S6_B:3 C10_B:3 108.7(7) . . ?
O26_B:3 S6_B:3 C10_B:3 108.5(8) . . ?
O27_B:3 S6_B:3 C10_B:3 106.6(8) . . ?
C53_B:3 C54_B:3 C55_B:3 114.5(10) . . ?
C53_B:3 C54_B:3 S3_B:3 122.4(9) . . ?
C55_B:3 C54_B:3 S3_B:3 123.0(8) . . ?
C52_B:3 C53_B:3 C54_B:3 122.0(10) . . ?
C40_B:3 C41_B:3 C36_B:3 123.5(10) . . ?
C22_B:3 C23_B:3 C24_B:3 127.9(11) . . ?
C48_B:3 C43_B:3 C44_B:3 115.3(11) . . ?
C48_B:3 C43_B:3 C42_B:3 121.0(12) . . ?
C44_B:3 C43_B:3 C42_B:3 123.6(10) . . ?
C43_B:3 C42_B:3 C38_B:3 114.4(9) . . ?
O4_B:3 S_B:3 O6_B:3 112.3(6) . . ?
O4_B:3 S_B:3 O5_B:3 115.6(6) . . ?
O6_B:3 S_B:3 O5_B:3 110.3(6) . . ?
O4_B:3 S_B:3 C33_B:3 106.7(5) . . ?
O6_B:3 S_B:3 C33_B:3 105.2(5) . . ?
O5_B:3 S_B:3 C33_B:3 106.0(5) . . ?
C55_B:3 C50_B:3 C51_B:3 115.0(9) . . ?
C55_B:3 C50_B:3 C49_B:3 124.1(9) . . ?
C51_B:3 C50_B:3 C49_B:3 120.9(9) . . ?
C33_B:3 C34_B:3 C29_B:3 122.5(9) . . ?
C39_B:3 C38_B:3 C37_B:3 115.3(10) . . ?
C39_B:3 C38_B:3 C42_B:3 119.0(10) . . ?
C37_B:3 C38_B:3 C42_B:3 125.4(10) . . ?
C23_B:3 C22_B:3 C27_B:3 118.1(11) . . ?
C23_B:3 C22_B:3 C21_B:3 124.6(10) . . ?
C27_B:3 C22_B:3 C21_B:3 117.3(9) . . ?
C16_B:3 C15_B:3 C20_B:3 119.7(11) . . ?
C16_B:3 C15_B:3 C14_B:3 118.9(10) . . ?
C20_B:3 C15_B:3 C14_B:3 121.0(10) . . ?
C1_B:3 C6_B:3 C5_B:3 126.8(10) . . ?
C1_B:3 C6_B:3 O_B:3 119.2(9) . . ?
C5_B:3 C6_B:3 O_B:3 113.9(9) . . ?
O11_B:3 S2_B:3 O10_B:3 116.7(9) . . ?
O11_B:3 S2_B:3 O12_B:3 109.9(8) . . ?
O10_B:3 S2_B:3 O12_B:3 108.4(10) . . ?
O11_B:3 S2_B:3 C47_B:3 111.4(6) . . ?
O10_B:3 S2_B:3 C47_B:3 106.0(6) . . ?
O12_B:3 S2_B:3 C47_B:3 103.5(5) . . ?
C19_B:3 C18_B:3 C17_B:3 120.1(10) . . ?
C45_B:3 C46_B:3 C47_B:3 117.8(10) . . ?
C53_B:3 C52_B:3 C51_B:3 123.2(10) . . ?
C53_B:3 C52_B:3 C_B:3 119.3(9) . . ?
C51_B:3 C52_B:3 C_B:3 117.1(9) . . ?
O23_B:3 S5_B:3 O25_B:3 110.4(7) . . ?
O23_B:3 S5_B:3 O24_B:3 114.0(7) . . ?
O25_B:3 S5_B:3 O24_B:3 114.1(7) . . ?
O23_B:3 S5_B:3 C17_B:3 106.4(6) . . ?
O25_B:3 S5_B:3 C17_B:3 102.3(6) . . ?
O24_B:3 S5_B:3 C17_B:3 108.7(5) . . ?
C9_B:3 C8_B:3 C7_B:3 124.3(12) . . ?
C9_B:3 C8_B:3 C13_B:3 113.6(11) . . ?
C7_B:3 C8_B:3 C13_B:3 121.7(11) . . ?
C43_B:3 C48_B:3 C47_B:3 126.1(12) . . ?
C43_B:3 C44_B:3 C45_B:3 124.7(10) . . ?
C43_B:3 C44_B:3 O17_B:3 119.0(9) . . ?
C45_B:3 C44_B:3 O17_B:3 116.3(10) . . ?
C6_B:3 C5_B:3 C4_B:3 114.5(11) . . ?
C6_B:3 C5_B:3 C7_B:3 124.9(10) . . ?
C4_B:3 C5_B:3 C7_B:3 120.6(11) . . ?
C16_B:3 C17_B:3 C18_B:3 116.3(10) . . ?
C16_B:3 C17_B:3 S5_B:3 124.9(9) . . ?
C18_B:3 C17_B:3 S5_B:3 118.6(9) . . ?
C41_B:3 C40_B:3 C39_B:3 120.2(10) . . ?
C41_B:3 C40_B:3 S1_B:3 120.9(9) . . ?
C39_B:3 C40_B:3 S1_B:3 118.9(9) . . ?
C1_B:3 C_B:3 C52_B:3 110.9(8) . . ?
C36_B:3 C35_B:3 C31_B:3 117.6(8) . . ?
C48_B:3 C47_B:3 C46_B:3 117.5(9) . . ?
C48_B:3 C47_B:3 S2_B:3 125.0(9) . . ?
C46_B:3 C47_B:3 S2_B:3 117.4(8) . . ?
C34_B:3 C33_B:3 C32_B:3 122.0(10) . . ?
C34_B:3 C33_B:3 S_B:3 120.2(8) . . ?
C32_B:3 C33_B:3 S_B:3 117.8(8) . . ?
C34_B:3 C29_B:3 C28_B:3 124.6(9) . . ?
C34_B:3 C29_B:3 C30_B:3 116.5(9) . . ?
C28_B:3 C29_B:3 C30_B:3 118.9(9) . . ?
C15_B:3 C14_B:3 C12_B:3 116.0(8) . . ?
C3_B:3 C4_B:3 C5_B:3 118.9(12) . . ?
C11_B:3 C12_B:3 C13_B:3 126.6(13) . . ?
C11_B:3 C12_B:3 C14_B:3 112.5(11) . . ?
C13_B:3 C12_B:3 C14_B:3 120.9(10) . . ?
C19_B:3 C21_B:3 C22_B:3 113.6(8) . . ?
O2_B:3 C20_B:3 C15_B:3 119.8(10) . . ?
O2_B:3 C20_B:3 C19_B:3 123.7(10) . . ?
C15_B:3 C20_B:3 C19_B:3 116.4(10) . . ?
C8_B:3 C7_B:3 C5_B:3 116.8(9) . . ?
C2_B:3 C3_B:3 C4_B:3 121.7(12) . . ?
C2_B:3 C3_B:3 S7_B:3 120.7(10) . . ?
C4_B:3 C3_B:3 S7_B:3 117.6(10) . . ?
O3_B:3 C27_B:3 C22_B:3 124.1(10) . . ?
O3_B:3 C27_B:3 C26_B:3 114.6(9) . . ?
C22_B:3 C27_B:3 C26_B:3 121.2(10) . . ?
C33_B:3 C32_B:3 C31_B:3 119.6(9) . . ?
C52_B:3 C51_B:3 O16_B:3 123.1(9) . . ?
C52_B:3 C51_B:3 C50_B:3 119.1(10) . . ?
O16_B:3 C51_B:3 C50_B:3 117.8(9) . . ?
C18_B:3 C19_B:3 C20_B:3 122.4(10) . . ?
C18_B:3 C19_B:3 C21_B:3 121.2(9) . . ?
C20_B:3 C19_B:3 C21_B:3 116.0(9) . . ?
C8_B:3 C9_B:3 C10_B:3 121.7(12) . . ?
C25_B:3 C26_B:3 C27_B:3 114.2(10) . . ?
C25_B:3 C26_B:3 C28_B:3 124.6(10) . . ?
C27_B:3 C26_B:3 C28_B:3 121.0(9) . . ?
C45_B:3 C49_B:3 C50_B:3 119.0(9) . . ?
C38_B:3 C39_B:3 C40_B:3 121.6(10) . . ?
C25_B:3 C24_B:3 C23_B:3 112.2(10) . . ?
C25_B:3 C24_B:3 S4_B:3 122.5(10) . . ?
C23_B:3 C24_B:3 S4_B:3 125.2(9) . . ?
C15_B:3 C16_B:3 C17_B:3 124.7(10) . . ?
C41_B:3 C36_B:3 C37_B:3 115.6(9) . . ?
C41_B:3 C36_B:3 C35_B:3 124.3(8) . . ?
C37_B:3 C36_B:3 C35_B:3 119.1(8) . . ?
O18_B:3 C37_B:3 C36_B:3 118.5(8) . . ?
O18_B:3 C37_B:3 C38_B:3 117.8(8) . . ?
C36_B:3 C37_B:3 C38_B:3 123.7(9) . . ?
O22_B:3 S4_B:3 O20_B:3 113.1(6) . . ?
O22_B:3 S4_B:3 O21_B:3 112.2(8) . . ?
O20_B:3 S4_B:3 O21_B:3 113.5(7) . . ?
O22_B:3 S4_B:3 C24_B:3 105.7(6) . . ?
O20_B:3 S4_B:3 C24_B:3 105.6(5) . . ?
O21_B:3 S4_B:3 C24_B:3 105.8(6) . . ?
C3_B:3 C2_B:3 C1_B:3 125.1(11) . . ?
C2_B:3 C1_B:3 C6_B:3 112.9(10) . . ?
C2_B:3 C1_B:3 C_B:3 124.0(10) . . ?
C6_B:3 C1_B:3 C_B:3 123.0(10) . . ?
C12_B:3 C13_B:3 O1_B:3 124.8(11) . . ?
C12_B:3 C13_B:3 C8_B:3 122.0(11) . . ?
O1_B:3 C13_B:3 C8_B:3 113.0(10) . . ?
C32_B:3 C31_B:3 C30_B:3 120.0(9) . . ?
C32_B:3 C31_B:3 C35_B:3 118.3(8) . . ?
C30_B:3 C31_B:3 C35_B:3 121.6(8) . . ?
C50_B:3 C55_B:3 C54_B:3 125.8(9) . . ?
C24_B:3 C25_B:3 C26_B:3 126.3(11) . . ?
C12_B:3 C11_B:3 C10_B:3 113.5(12) . . ?
O13_B:3 S3_B:3 O14_B:3 110.5(7) . . ?
O13_B:3 S3_B:3 O15_B:3 114.5(7) . . ?
O14_B:3 S3_B:3 O15_B:3 112.7(6) . . ?
O13_B:3 S3_B:3 C54_B:3 105.9(6) . . ?
O14_B:3 S3_B:3 C54_B:3 108.2(5) . . ?
O15_B:3 S3_B:3 C54_B:3 104.5(5) . . ?
C46_B:3 C45_B:3 C44_B:3 118.3(11) . . ?
C46_B:3 C45_B:3 C49_B:3 119.3(10) . . ?
C44_B:3 C45_B:3 C49_B:3 122.1(9) . . ?
C29_B:3 C28_B:3 C26_B:3 111.4(8) . . ?
O29_B:3 S7_B:3 O31_B:3 119.9(14) . . ?
O29_B:3 S7_B:3 O30_B:3 94.9(13) . . ?
O31_B:3 S7_B:3 O30_B:3 117.3(16) . . ?
O29_B:3 S7_B:3 C3_B:3 112.1(8) . . ?
O31_B:3 S7_B:3 C3_B:3 107.2(10) . . ?
O30_B:3 S7_B:3 C3_B:3 104.3(9) . . ?
O19_B:3 C30_B:3 C31_B:3 118.5(8) . . ?
O19_B:3 C30_B:3 C29_B:3 122.0(8) . . ?
C31_B:3 C30_B:3 C29_B:3 119.3(9) . . ?
O7_B:3 S1_B:3 O8_B:3 129.0(10) . . ?
O7_B:3 S1_B:3 O9_B:3 97.5(8) . . ?
O8_B:3 S1_B:3 O9_B:3 108.2(9) . . ?
O7_B:3 S1_B:3 C40_B:3 107.4(7) . . ?
O8_B:3 S1_B:3 C40_B:3 106.3(7) . . ?
O9_B:3 S1_B:3 C40_B:3 106.4(6) . . ?
C53_B:4 C52_B:4 C51_B:4 121.5(13) . . ?
C53_B:4 C52_B:4 C_B:4 122.0(11) . . ?
C51_B:4 C52_B:4 C_B:4 116.5(11) . . ?
C26_B:4 C28_B:4 C29_B:4 113.1(9) . . ?
C11_B:4 C12_B:4 C13_B:4 116.7(14) . . ?
C11_B:4 C12_B:4 C14_B:4 120.5(14) . . ?
C13_B:4 C12_B:4 C14_B:4 122.8(12) . . ?
C26_B:4 C25_B:4 C24_B:4 119.2(13) . . ?
C22_B:4 C23_B:4 C24_B:4 121.4(14) . . ?
C39_B:4 C38_B:4 C37_B:4 118.2(11) . . ?
C39_B:4 C38_B:4 C42_B:4 122.7(12) . . ?
C37_B:4 C38_B:4 C42_B:4 117.8(11) . . ?
O24_B:4 S5_B:4 O25_B:4 123.3(10) . . ?
O24_B:4 S5_B:4 O23_B:4 106.5(8) . . ?
O25_B:4 S5_B:4 O23_B:4 107.3(8) . . ?
O24_B:4 S5_B:4 C17_B:4 106.9(8) . . ?
O25_B:4 S5_B:4 C17_B:4 105.7(7) . . ?
O23_B:4 S5_B:4 C17_B:4 106.1(7) . . ?
C2_B:4 C3_B:4 C4_B:4 120.3(12) . . ?
C2_B:4 C3_B:4 S7_B:4 119.0(11) . . ?
C4_B:4 C3_B:4 S7_B:4 120.6(10) . . ?
C26_B:4 C27_B:4 O3_B:4 119.8(12) . . ?
C26_B:4 C27_B:4 C22_B:4 126.4(13) . . ?
O3_B:4 C27_B:4 C22_B:4 113.8(10) . . ?
C53_B:4 C54_B:4 C55_B:4 115.6(12) . . ?
C53_B:4 C54_B:4 S3_B:4 121.0(10) . . ?
C55_B:4 C54_B:4 S3_B:4 121.2(11) . . ?
C15_B:4 C14_B:4 C12_B:4 109.0(10) . . ?
C47_B:4 C46_B:4 C45_B:4 127.1(16) . . ?
C36_B:4 C35_B:4 C31_B:4 117.5(9) . . ?
C5_B:4 C4_B:4 C3_B:4 120.2(11) . . ?
C55_B:4 C50_B:4 C51_B:4 120.2(12) . . ?
C55_B:4 C50_B:4 C49_B:4 124.4(12) . . ?
C51_B:4 C50_B:4 C49_B:4 115.3(11) . . ?
C6_B:4 C5_B:4 C4_B:4 121.4(12) . . ?
C6_B:4 C5_B:4 C7_B:4 117.4(10) . . ?
C4_B:4 C5_B:4 C7_B:4 121.2(10) . . ?
C30_B:4 C29_B:4 C34_B:4 118.7(11) . . ?
C30_B:4 C29_B:4 C28_B:4 118.5(11) . . ?
C34_B:4 C29_B:4 C28_B:4 122.7(13) . . ?
C45_B:4 C49_B:4 C50_B:4 114.9(9) . . ?
C23_B:4 C22_B:4 C27_B:4 116.0(12) . . ?
C23_B:4 C22_B:4 C21_B:4 117.2(12) . . ?
C27_B:4 C22_B:4 C21_B:4 126.8(11) . . ?
C46_B:4 C45_B:4 C44_B:4 118.0(14) . . ?
C46_B:4 C45_B:4 C49_B:4 124.8(14) . . ?
C44_B:4 C45_B:4 C49_B:4 116.2(12) . . ?
C1_B:4 C_B:4 C52_B:4 114.4(9) . . ?
C15_B:4 C16_B:4 C17_B:4 113.8(10) . . ?
O16_B:4 C51_B:4 C50_B:4 120.7(10) . . ?
O16_B:4 C51_B:4 C52_B:4 124.3(11) . . ?
C50_B:4 C51_B:4 C52_B:4 114.8(11) . . ?
C9_B:4 C10_B:4 C11_B:4 117.2(13) . . ?
C9_B:4 C10_B:4 S6_B:4 121.3(14) . . ?
C11_B:4 C10_B:4 S6_B:4 121.4(14) . . ?
C37_B:4 C36_B:4 C41_B:4 122.5(11) . . ?
C37_B:4 C36_B:4 C35_B:4 116.8(10) . . ?
C41_B:4 C36_B:4 C35_B:4 120.7(10) . . ?
C50_B:4 C55_B:4 C54_B:4 123.2(12) . . ?
C52_B:4 C53_B:4 C54_B:4 123.1(12) . . ?
C3_B:4 C2_B:4 C1_B:4 121.3(12) . . ?
C5_B:4 C6_B:4 O_B:4 124.6(11) . . ?
C5_B:4 C6_B:4 C1_B:4 121.5(11) . . ?
O_B:4 C6_B:4 C1_B:4 113.5(9) . . ?
C31_B:4 C30_B:4 O19_B:4 121.1(12) . . ?
C31_B:4 C30_B:4 C29_B:4 120.3(11) . . ?
O19_B:4 C30_B:4 C29_B:4 118.6(11) . . ?
C32_B:4 C33_B:4 C34_B:4 122.3(12) . . ?
C32_B:4 C33_B:4 S_B:4 120.8(10) . . ?
C34_B:4 C33_B:4 S_B:4 116.5(10) . . ?
C30_B:4 C31_B:4 C32_B:4 118.4(11) . . ?
C30_B:4 C31_B:4 C35_B:4 121.8(10) . . ?
C32_B:4 C31_B:4 C35_B:4 119.8(10) . . ?
C19_B:4 C21_B:4 C22_B:4 113.5(9) . . ?
C27_B:4 C26_B:4 C25_B:4 118.6(14) . . ?
C27_B:4 C26_B:4 C28_B:4 124.9(13) . . ?
C25_B:4 C26_B:4 C28_B:4 116.1(13) . . ?
C43_B:4 C48_B:4 C47_B:4 120.6(15) . . ?
C12_B:4 C11_B:4 C10_B:4 122.6(15) . . ?
O31_B:4 S7_B:4 O29_B:4 96.1(14) . . ?
O31_B:4 S7_B:4 O30_B:4 135.9(13) . . ?
O29_B:4 S7_B:4 O30_B:4 102.2(10) . . ?
O31_B:4 S7_B:4 C3_B:4 104.9(9) . . ?
O29_B:4 S7_B:4 C3_B:4 113.7(8) . . ?
O30_B:4 S7_B:4 C3_B:4 103.9(6) . . ?
O2_B:4 C20_B:4 C19_B:4 119.5(10) . . ?
O2_B:4 C20_B:4 C15_B:4 121.1(10) . . ?
C19_B:4 C20_B:4 C15_B:4 119.2(12) . . ?
C44_B:4 C43_B:4 C48_B:4 120.2(15) . . ?
C44_B:4 C43_B:4 C42_B:4 121.3(13) . . ?
C48_B:4 C43_B:4 C42_B:4 118.4(13) . . ?
C40_B:4 C41_B:4 C36_B:4 121.7(11) . . ?
C8_B:4 C13_B:4 O1_B:4 125.5(15) . . ?
C8_B:4 C13_B:4 C12_B:4 121.0(13) . . ?
O1_B:4 C13_B:4 C12_B:4 113.5(13) . . ?
C33_B:4 C34_B:4 C29_B:4 118.9(13) . . ?
C16_B:4 C15_B:4 C20_B:4 121.8(11) . . ?
C16_B:4 C15_B:4 C14_B:4 121.2(10) . . ?
C20_B:4 C15_B:4 C14_B:4 116.7(11) . . ?
C40_B:4 C39_B:4 C38_B:4 128.0(12) . . ?
C38_B:4 C42_B:4 C43_B:4 116.4(10) . . ?
C46_B:4 C47_B:4 C48_B:4 113.5(16) . . ?
C46_B:4 C47_B:4 S2_B:4 127.5(15) . . ?
C48_B:4 C47_B:4 S2_B:4 115.9(14) . . ?
C13_B:4 C8_B:4 C9_B:4 123.3(15) . . ?
C13_B:4 C8_B:4 C7_B:4 118.4(12) . . ?
C9_B:4 C8_B:4 C7_B:4 118.0(13) . . ?
C5_B:4 C7_B:4 C8_B:4 116.1(8) . . ?
C17_B:4 C18_B:4 C19_B:4 117.9(11) . . ?
O14_B:4 S3_B:4 O15_B:4 126.8(10) . . ?
O14_B:4 S3_B:4 O13_B:4 104.0(13) . . ?
O15_B:4 S3_B:4 O13_B:4 83.8(12) . . ?
O14_B:4 S3_B:4 C54_B:4 114.2(8) . . ?
O15_B:4 S3_B:4 C54_B:4 111.3(8) . . ?
O13_B:4 S3_B:4 C54_B:4 110.6(8) . . ?
O4_B:4 S_B:4 O6_B:4 97.0(10) . . ?
O4_B:4 S_B:4 O5_B:4 128.9(9) . . ?
O6_B:4 S_B:4 O5_B:4 99.1(9) . . ?
O4_B:4 S_B:4 C33_B:4 113.2(6) . . ?
O6_B:4 S_B:4 C33_B:4 109.9(6) . . ?
O5_B:4 S_B:4 C33_B:4 106.0(6) . . ?
C2_B:4 C1_B:4 C6_B:4 114.7(10) . . ?
C2_B:4 C1_B:4 C_B:4 121.4(10) . . ?
C6_B:4 C1_B:4 C_B:4 123.7(10) . . ?
C18_B:4 C19_B:4 C20_B:4 119.4(11) . . ?
C18_B:4 C19_B:4 C21_B:4 119.1(10) . . ?
C20_B:4 C19_B:4 C21_B:4 119.4(11) . . ?
C36_B:4 C37_B:4 O18_B:4 124.9(10) . . ?
C36_B:4 C37_B:4 C38_B:4 116.4(11) . . ?
O18_B:4 C37_B:4 C38_B:4 118.6(9) . . ?
C39_B:4 C40_B:4 C41_B:4 112.1(11) . . ?
C39_B:4 C40_B:4 S1_B:4 126.1(11) . . ?
C41_B:4 C40_B:4 S1_B:4 120.8(10) . . ?
O7_B:4 S1_B:4 O9_B:4 126.1(9) . . ?
O7_B:4 S1_B:4 O8_B:4 106.1(7) . . ?
O9_B:4 S1_B:4 O8_B:4 108.2(8) . . ?
O7_B:4 S1_B:4 C40_B:4 106.9(7) . . ?
O9_B:4 S1_B:4 C40_B:4 101.7(8) . . ?
O8_B:4 S1_B:4 C40_B:4 106.4(6) . . ?
O20_B:4 S4_B:4 O22_B:4 127.7(14) . . ?
O20_B:4 S4_B:4 O21_B:4 97.3(17) . . ?
O22_B:4 S4_B:4 O21_B:4 97.2(14) . . ?
O20_B:4 S4_B:4 C24_B:4 113.2(11) . . ?
O22_B:4 S4_B:4 C24_B:4 110.4(9) . . ?
O21_B:4 S4_B:4 C24_B:4 105.9(10) . . ?
C8_B:4 C9_B:4 C10_B:4 118.8(14) . . ?
C33_B:4 C32_B:4 C31_B:4 120.9(11) . . ?
O12_B:4 S2_B:4 O11_B:4 111.2(16) . . ?
O12_B:4 S2_B:4 O10_B:4 96.0(14) . . ?
O11_B:4 S2_B:4 O10_B:4 120.3(15) . . ?
O12_B:4 S2_B:4 C47_B:4 111.7(11) . . ?
O11_B:4 S2_B:4 C47_B:4 109.0(9) . . ?
O10_B:4 S2_B:4 C47_B:4 108.1(10) . . ?
C18_B:4 C17_B:4 C16_B:4 125.7(12) . . ?
C18_B:4 C17_B:4 S5_B:4 118.1(10) . . ?
C16_B:4 C17_B:4 S5_B:4 116.2(9) . . ?
C23_B:4 C24_B:4 C25_B:4 117.9(13) . . ?
C23_B:4 C24_B:4 S4_B:4 123.5(14) . . ?
C25_B:4 C24_B:4 S4_B:4 118.4(12) . . ?
O26_B:4 S6_B:4 O27_B:4 123.0(12) . . ?
O26_B:4 S6_B:4 O28_B:4 108.7(13) . . ?
O27_B:4 S6_B:4 O28_B:4 99.0(11) . . ?
O26_B:4 S6_B:4 C10_B:4 113.2(6) . . ?
O27_B:4 S6_B:4 C10_B:4 107.5(7) . . ?
O28_B:4 S6_B:4 C10_B:4 102.8(9) . . ?
O17_B:4 C44_B:4 C43_B:4 123.1(12) . . ?
O17_B:4 C44_B:4 C45_B:4 119.1(11) . . ?
C43_B:4 C44_B:4 C45_B:4 117.7(13) . . ?
O4_C:1 C4_C:1 C3_C:1 106.7(9) . . ?
O4_C:1 C4_C:1 C5_C:1 105.1(7) . . ?
C3_C:1 C4_C:1 C5_C:1 109.8(9) . . ?
O2_C:1 C2_C:1 C3_C:1 121.7(11) . . ?
O2_C:1 C2_C:1 C1_C:1 101.8(11) . . ?
C3_C:1 C2_C:1 C1_C:1 108.8(10) . . ?
O2_C:1 C2_C:1 C1M_C:1 106.4(11) . . ?
C3_C:1 C2_C:1 C1M_C:1 108.3(10) . . ?
C1_C:1 C2_C:1 C1M_C:1 109.3(12) . . ?
C4_C:1 C3_C:1 C2_C:1 115.0(10) . . ?
O2_C:2 C2_C:2 C1_C:2 105.5(11) . . ?
O2_C:2 C2_C:2 C3_C:2 109.1(11) . . ?
C1_C:2 C2_C:2 C3_C:2 110.4(11) . . ?
O2_C:2 C2_C:2 C1M_C:2 110.1(10) . . ?
C1_C:2 C2_C:2 C1M_C:2 108.0(12) . . ?
C3_C:2 C2_C:2 C1M_C:2 113.4(11) . . ?
C4_C:2 C3_C:2 C2_C:2 124.9(12) . . ?
C3_C:2 C4_C:2 O4_C:2 120.2(13) . . ?
C3_C:2 C4_C:2 C5_C:2 110.8(12) . . ?
O4_C:2 C4_C:2 C5_C:2 108.4(12) . . ?
C4_C:3 C3_C:3 C2_C:3 117.7(15) . . ?
O2_C:3 C2_C:3 C1M_C:3 101.8(14) . . ?
O2_C:3 C2_C:3 C1_C:3 108.7(13) . . ?
C1M_C:3 C2_C:3 C1_C:3 113.9(14) . . ?
O2_C:3 C2_C:3 C3_C:3 105.5(13) . . ?
C1M_C:3 C2_C:3 C3_C:3 110.0(12) . . ?
C1_C:3 C2_C:3 C3_C:3 115.6(14) . . ?
O4_C:3 C4_C:3 C3_C:3 113.6(17) . . ?
O4_C:3 C4_C:3 C5_C:3 107.2(15) . . ?
C3_C:3 C4_C:3 C5_C:3 112.5(14) . . ?
O2_C:4 C2_C:4 C1_C:4 104.2(13) . . ?
O2_C:4 C2_C:4 C3_C:4 103.4(13) . . ?
C1_C:4 C2_C:4 C3_C:4 112.4(13) . . ?
O2_C:4 C2_C:4 C1M_C:4 111.0(13) . . ?
C1_C:4 C2_C:4 C1M_C:4 112.9(12) . . ?
C3_C:4 C2_C:4 C1M_C:4 112.2(13) . . ?
O4_C:4 C4_C:4 C3_C:4 115.9(14) . . ?
O4_C:4 C4_C:4 C5_C:4 112.8(14) . . ?
C3_C:4 C4_C:4 C5_C:4 98.8(12) . . ?
C4_C:4 C3_C:4 C2_C:4 122.1(15) . . ?
O4_C:5 C4_C:5 C5_C:5 105.4(11) . . ?
O4_C:5 C4_C:5 C3_C:5 101.6(12) . . ?
C5_C:5 C4_C:5 C3_C:5 105.2(14) . . ?
C2_C:5 C3_C:5 C4_C:5 113.8(13) . . ?
O2_C:5 C2_C:5 C3_C:5 108.7(11) . . ?
O2_C:5 C2_C:5 C1M_C:5 106.5(12) . . ?
C3_C:5 C2_C:5 C1M_C:5 110.5(13) . . ?
O2_C:5 C2_C:5 C1_C:5 104.7(12) . . ?
C3_C:5 C2_C:5 C1_C:5 116.0(13) . . ?
C1M_C:5 C2_C:5 C1_C:5 109.9(12) . . ?
O4_C:6 C4_C:6 C5_C:6 110.9(10) . . ?
O4_C:6 C4_C:6 C3_C:6 116.0(11) . . ?
C5_C:6 C4_C:6 C3_C:6 114.2(10) . . ?
C4_C:6 C3_C:6 C2_C:6 120.5(10) . . ?
O2_C:6 C2_C:6 C1M_C:6 108.6(12) . . ?
O2_C:6 C2_C:6 C1_C:6 113.5(10) . . ?
C1M_C:6 C2_C:6 C1_C:6 104.6(10) . . ?
O2_C:6 C2_C:6 C3_C:6 113.0(11) . . ?
C1M_C:6 C2_C:6 C3_C:6 116.3(13) . . ?
C1_C:6 C2_C:6 C3_C:6 100.5(9) . . ?
O4_C:7 C4_C:7 C3_C:7 128.7(16) . . ?
O4_C:7 C4_C:7 C5_C:7 109.1(13) . . ?
C3_C:7 C4_C:7 C5_C:7 118.0(15) . . ?
O2_C:7 C2_C:7 C3_C:7 124.1(15) . . ?
O2_C:7 C2_C:7 C1_C:7 100.6(15) . . ?
C3_C:7 C2_C:7 C1_C:7 101.9(14) . . ?
O2_C:7 C2_C:7 C1M_C:7 102.5(17) . . ?
C3_C:7 C2_C:7 C1M_C:7 117.0(14) . . ?
C1_C:7 C2_C:7 C1M_C:7 108.9(15) . . ?
C4_C:7 C3_C:7 C2_C:7 126.3(16) . . ?
O4_C:8 C4_C:8 C5_C:8 120.6(16) . . ?
O4_C:8 C4_C:8 C3_C:8 114.5(15) . . ?
C5_C:8 C4_C:8 C3_C:8 109.2(14) . . ?
C2_C:8 C3_C:8 C4_C:8 115.7(14) . . ?
O2_C:8 C2_C:8 C1_C:8 108.8(15) . . ?
O2_C:8 C2_C:8 C3_C:8 111.4(16) . . ?
C1_C:8 C2_C:8 C3_C:8 113.3(18) . . ?
O2_C:8 C2_C:8 C1M_C:8 107.8(19) . . ?
C1_C:8 C2_C:8 C1M_C:8 113(2) . . ?
C3_C:8 C2_C:8 C1M_C:8 102.2(19) . . ?
O4_C:9 C4_C:9 C3_C:9 117(3) . . ?
O4_C:9 C4_C:9 C5_C:9 109(2) . . ?
C3_C:9 C4_C:9 C5_C:9 123(4) . . ?
C4_C:9 C3_C:9 C2_C:9 111(3) . . ?
O2_C:9 C2_C:9 C1M_C:9 105(2) . . ?
O2_C:9 C2_C:9 C1_C:9 109(3) . . ?
C1M_C:9 C2_C:9 C1_C:9 109(2) . . ?
O2_C:9 C2_C:9 C3_C:9 114(3) . . ?
C1M_C:9 C2_C:9 C3_C:9 111(3) . . ?
C1_C:9 C2_C:9 C3_C:9 108(3) . . ?
C4_C:10 C3_C:10 C2_C:10 133(2) . . ?
O2_C:10 C2_C:10 C1M_C:10 117(2) . . ?
O2_C:10 C2_C:10 C3_C:10 113(2) . . ?
C1M_C:10 C2_C:10 C3_C:10 103.4(16) . . ?
O2_C:10 C2_C:10 C1_C:10 106.9(18) . . ?
C1M_C:10 C2_C:10 C1_C:10 107(2) . . ?
C3_C:10 C2_C:10 C1_C:10 109(2) . . ?
C3_C:10 C4_C:10 O4_C:10 125(3) . . ?
C3_C:10 C4_C:10 C5_C:10 113(2) . . ?
O4_C:10 C4_C:10 C5_C:10 103(2) . . ?
O3_D:101 C3_D:101 C2_D:101 111(2) . . ?
O2_D:101 C2_D:101 C3_D:101 108(2) . . ?
O2_D:101 C2_D:101 C1_D:101 124(2) . . ?
C3_D:101 C2_D:101 C1_D:101 114(2) . . ?
O1_D:101 C1_D:101 C2_D:101 114(2) . . ?
O3_D:102 C3_D:102 C2_D:102 110.7(19) . . ?
O2_D:102 C2_D:102 C3_D:102 112.1(17) . . ?
O2_D:102 C2_D:102 C1_D:102 109.2(17) . . ?
C3_D:102 C2_D:102 C1_D:102 108.4(16) . . ?
O1_D:102 C1_D:102 C2_D:102 117.0(17) . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.049


