# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_pdppa-ak2
_database_code_depnum_ccdc_archive 'CCDC 2255971'
loop_
_audit_author_name
_audit_author_address
'Subhrajyoti Bhandary and Ayushi Kaushik'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-04-13 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_pdppa-ak2           
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Weakly diffracting challenging sample.
Crystals of this class of molecule are highly
unstable even at liquid nitrogen temperature. Best
data set is provided.
;
_vrf_PLAT020_pdppa-ak2           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.403 Report
RESPONSE: Weakly diffracting challenging sample.
Crystals of this class of molecules are highly
unstable even at liquid nitrogen temperature.
;
_vrf_PLAT026_pdppa-ak2           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        30% Check 
RESPONSE: High angles diffration was not observed.
;
_vrf_PLAT084_pdppa-ak2           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Weakly diffracting sample resulted in relatively
imprecise data quality.
;
_vrf_PLAT340_pdppa-ak2           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01394 Ang.  
RESPONSE: Relatively imprecise data quality from challenging sample.
;
# end Validation Reply Form
_audit_creation_date             2021-04-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        PDPP-triflate
_chemical_formula_moiety         '2(C F3 O3 S), C83 H83 N7 O4'
_chemical_formula_sum            'C85 H83 F6 N7 O10 S2'
_chemical_formula_weight         1540.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.458(3)
_cell_length_b                   16.868(5)
_cell_length_c                   24.791(6)
_cell_angle_alpha                77.903(11)
_cell_angle_beta                 80.287(11)
_cell_angle_gamma                85.773(12)
_cell_volume                     3809.0(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.35
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1208 before and 0.0915 after correction.
The Ratio of minimum to maximum transmission is 0.7527.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.4030
_diffrn_reflns_av_unetI/netI     0.3283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            126468
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.892
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-III  PHOTON2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4554
_reflns_number_total             15014
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         15014
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.3382
_refine_ls_R_factor_gt           0.1146
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1503P)²+2.2947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2621
_refine_ls_wR_factor_ref         0.3737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2. Restrained distances
 N5-C35 \\sim N5-C35A
 with sigma of 0.02
 C35-C21 \\sim C35A-C21A
 with sigma of 0.02
 C83-C21 \\sim C83A-C21A
 with sigma of 0.04
 C19-C83 \\sim C19A-C83A
 with sigma of 0.02
 C41A-C21A \\sim C41-C21 \\sim C83-C19 \\sim C83A-C19A
 with sigma of 0.02
 C41-C21 \\sim C41A-C21A
 with sigma of 0.02
 N5-C83 \\sim N5-C83A
 with sigma of 0.04
 N5-C21 \\sim N5-C21A
 with sigma of 0.04
 C35A-C21A \\sim C35-C21 \\sim C83-C35 \\sim C83A-C35A
 with sigma of 0.02
 C35-C19 \\sim C35A-C19A
 with sigma of 0.04
 N5-C35A \\sim N5-C35
 with sigma of 0.02
 C35-C41 \\sim C35A-C41A
 with sigma of 0.04
 C35-C83 \\sim C35A-C83A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C35 \\sim C19 \\sim C41 \\sim C83 \\sim C21 \\sim C41A \\sim C21A \\sim C35A
\\sim C83A \\sim C19A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C35, C19, C41, C83, C21, C41A, C21A, C35A, C83A, C19A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C21A)=Sof(H21C)=Sof(H21D)=
 Sof(C35A)=Sof(H35A)=Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C35)=Sof(H35)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N6(H6), N2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.1008(3) 0.46175(16) 0.31095(9) 0.0511(7) Uani 1 1 d . . . . .
S2 S 0.8164(3) 0.55360(19) 0.09048(11) 0.0667(8) Uani 1 1 d . . . . .
F1 F 0.1086(6) 0.3061(3) 0.3564(2) 0.0629(15) Uani 1 1 d . . . . .
F4 F 0.3135(6) 0.3544(3) 0.3170(2) 0.0649(15) Uani 1 1 d . . . . .
F6 F 0.2146(6) 0.3806(3) 0.39622(19) 0.0623(15) Uani 1 1 d . . . . .
O1 O 0.2076(6) 0.5214(4) 0.2992(2) 0.0558(17) Uani 1 1 d . . . . .
O4 O 0.0710(6) 0.4382(4) 0.2604(2) 0.0539(17) Uani 1 1 d . . . . .
O6 O 0.9429(7) 0.5437(4) 0.1160(2) 0.0596(18) Uani 1 1 d . . . . .
O8 O -0.0264(6) 0.4744(4) 0.3489(2) 0.0579(18) Uani 1 1 d . . . . .
N1 N 1.0453(8) 0.3842(5) 0.1554(3) 0.0455(19) Uani 1 1 d . . . . .
H1 H 1.018716 0.434144 0.159202 0.055 Uiso 1 1 calc R U . . .
N4 N 0.7972(8) 0.4453(5) 0.2262(3) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.889950 0.450037 0.224573 0.058 Uiso 1 1 calc R U . . .
O10 O -0.1012(8) 0.8670(4) 0.4548(3) 0.072(2) Uani 1 1 d . . . . .
N6 N 0.9487(7) 0.6046(4) 0.2149(3) 0.049(2) Uani 1 1 d . . . . .
H6 H 0.955762 0.569929 0.192465 0.058 Uiso 1 1 calc R U . . .
N7 N 0.5308(8) 0.6566(5) 0.2992(3) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.7073(8) 0.2850(4) 0.3990(3) 0.075(2) Uani 1 1 d . . . . .
N2 N 1.2137(7) 0.5305(5) 0.1594(3) 0.0445(19) Uani 1 1 d . . . . .
H2 H 1.141764 0.509101 0.184287 0.053 Uiso 1 1 calc R U . . .
O3 O 0.7011(7) 0.5940(5) 0.1214(3) 0.076(2) Uani 1 1 d . . . . .
O7 O 0.1795(8) 0.8962(4) 0.2840(3) 0.077(2) Uani 1 1 d . . . . .
F3 F 0.9020(8) 0.6961(5) 0.0366(3) 0.112(3) Uani 1 1 d . . . . .
F2 F 0.9734(8) 0.6018(5) -0.0079(3) 0.114(3) Uani 1 1 d . . . . .
N5 N 0.5477(8) 0.2543(5) 0.4804(3) 0.057(2) Uani 1 1 d D . . . .
N3 N 0.0318(8) 0.8813(5) 0.3676(3) 0.056(2) Uani 1 1 d . . . . .
O2 O 0.4041(9) 0.2320(4) 0.5653(3) 0.082(2) Uani 1 1 d . . . . .
O9 O 0.7791(8) 0.4820(5) 0.0736(3) 0.084(2) Uani 1 1 d . . . . .
C1 C 0.5559(9) 0.3929(6) 0.4230(3) 0.040(2) Uani 1 1 d . . . . .
C4 C 0.5464(9) 0.5261(6) 0.3618(3) 0.038(2) Uani 1 1 d . . . . .
C6 C 0.4267(9) 0.5503(6) 0.3994(3) 0.038(2) Uani 1 1 d . . . . .
C8 C 1.2420(11) 0.7514(6) 0.1638(3) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.2581(8) 0.5213(6) 0.4886(3) 0.040(2) Uani 1 1 d . . . . .
C12 C 0.5920(9) 0.5839(6) 0.3117(3) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.1880(9) 0.3719(6) 0.3471(4) 0.048(2) Uani 1 1 d . . . . .
C16 C 1.4505(10) 0.8326(6) 0.1463(3) 0.043(2) Uani 1 1 d . . . . .
F5 F 0.7521(9) 0.6417(5) -0.0009(3) 0.128(3) Uani 1 1 d . . . . .
C18 C 1.1834(9) 0.3574(6) 0.1394(3) 0.045(2) Uani 1 1 d . . . . .
C20 C 0.4385(9) 0.4176(6) 0.4620(3) 0.040(2) Uani 1 1 d . . . . .
C22 C 1.2165(10) 0.8968(6) 0.1326(3) 0.046(2) Uani 1 1 d . . . . .
C24 C 1.3648(11) 0.9000(6) 0.1303(3) 0.049(3) Uani 1 1 d . . . . .
H24 H 1.408092 0.950993 0.117208 0.058 Uiso 1 1 calc R U . . .
C26 C 0.5592(10) 0.4684(6) 0.2429(3) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.467615 0.491193 0.255178 0.057 Uiso 1 1 calc R U . . .
C28 C 0.6906(9) 0.4946(6) 0.2481(3) 0.046(2) Uani 1 1 d . . . . .
C30 C 0.3610(9) 0.6271(6) 0.3850(3) 0.046(2) Uani 1 1 d . . . . .
C32 C 0.7346(10) 0.3866(6) 0.2070(3) 0.047(2) Uani 1 1 d . . . . .
C34 C 0.2417(9) 0.6539(6) 0.4205(3) 0.039(2) Uani 1 1 d . . . . .
C36 C 1.1804(10) 0.6707(6) 0.1757(4) 0.045(2) Uani 1 1 d . . . . .
C38 C 0.8353(10) 0.6092(6) 0.2576(4) 0.048(2) Uani 1 1 d . . . . .
C40 C 0.2244(10) 0.7790(6) 0.3508(4) 0.045(2) Uani 1 1 d . . . . .
C42 C 0.6065(10) 0.4483(6) 0.3762(3) 0.048(3) Uani 1 1 d . . . . .
H42 H 0.687807 0.432648 0.351977 0.058 Uiso 1 1 calc R U . . .
C44 C 1.1581(11) 0.8205(6) 0.1494(3) 0.051(3) Uani 1 1 d . . . . .
H44 H 1.057856 0.815968 0.151001 0.061 Uiso 1 1 calc R U . . .
C46 C 0.6457(10) 0.1870(6) 0.0435(4) 0.051(3) Uani 1 1 d . . . . .
C48 C 0.9546(11) 0.3204(6) 0.1648(3) 0.052(3) Uani 1 1 d . . . . .
C50 C 0.7205(10) 0.2614(6) 0.1721(4) 0.051(3) Uani 1 1 d . . . . .
C52 C 1.0487(10) 0.6609(6) 0.2120(3) 0.051(3) Uani 1 1 d . . . . .
C54 C 0.6198(9) 0.2203(6) 0.2138(3) 0.048(2) Uani 1 1 d . . . . .
H54 H 0.611719 0.229572 0.250696 0.058 Uiso 1 1 calc R U . . .
C56 C 1.3075(9) 0.4890(6) 0.1259(4) 0.048(2) Uani 1 1 d . . . . .
C58 C 0.2751(10) 0.3890(7) 0.5475(4) 0.053(3) Uani 1 1 d . . . . .
H58 H 0.240773 0.352587 0.581173 0.064 Uiso 1 1 calc R U . . .
C60 C 1.0443(11) 0.2513(6) 0.1552(3) 0.052(3) Uani 1 1 d . . . . .
H60 H 1.012766 0.197855 0.159483 0.063 Uiso 1 1 calc R U . . .
C62 C 0.1740(10) 0.7283(6) 0.4044(4) 0.048(3) Uani 1 1 d . . . . .
C64 C 0.7146(9) 0.5625(6) 0.2710(3) 0.044(2) Uani 1 1 d . . . . .
C66 C 0.5301(10) 0.1656(6) 0.2028(4) 0.051(2) Uani 1 1 d . . . . .
C68 C 0.8069(10) 0.3249(6) 0.1824(3) 0.046(2) Uani 1 1 d . . . . .
C70 C 0.7286(9) 0.2498(5) 0.1174(3) 0.047(2) Uani 1 1 d . . . . .
H70 H 0.795435 0.278934 0.088386 0.056 Uiso 1 1 calc R U . . .
C72 C 0.2114(11) 0.4647(7) 0.5368(3) 0.056(3) Uani 1 1 d . . . . .
H72 H 0.133367 0.479188 0.562963 0.067 Uiso 1 1 calc R U . . .
C74 C 0.1926(10) 0.6024(7) 0.4735(3) 0.052(3) Uani 1 1 d . . . . .
C76 C 1.3915(10) 0.7586(6) 0.1632(3) 0.051(3) Uani 1 1 d . . . . .
H76 H 1.449869 0.711817 0.174596 0.062 Uiso 1 1 calc R U . . .
C78 C 0.3749(9) 0.4962(6) 0.4504(3) 0.044(2) Uani 1 1 d . . . . .
C80 C 0.4138(9) 0.6788(6) 0.3341(3) 0.041(2) Uani 1 1 d . . . . .
C82 C 1.3018(9) 0.4077(6) 0.1224(3) 0.048(2) Uani 1 1 d . . . . .
H82 H 1.388498 0.383325 0.106674 0.058 Uiso 1 1 calc R U . . .
C84 C 0.9903(10) 0.7042(6) 0.2557(4) 0.053(3) Uani 1 1 d . . . . .
H84 H 1.032580 0.749018 0.263646 0.064 Uiso 1 1 calc R U . . .
C85 C 0.3881(10) 0.3635(7) 0.5110(4) 0.049(3) Uani 1 1 d . . . . .
C43 C 0.3428(10) 0.7547(6) 0.3176(4) 0.050(3) Uani 1 1 d . . . . .
H43 H 0.377862 0.789024 0.283092 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4439(10) 0.2809(7) 0.5223(4) 0.052(3) Uani 1 1 d . . . . .
C45 C 1.1796(10) 0.2742(7) 0.1391(3) 0.053(3) Uani 1 1 d . . . . .
H45 H 1.260012 0.239955 0.129237 0.063 Uiso 1 1 calc R U . . .
C23 C 0.4165(10) 0.1213(6) 0.2494(4) 0.053(3) Uani 1 1 d . . . . .
C47 C 0.5851(11) 0.4040(6) 0.2169(4) 0.055(3) Uani 1 1 d . . . . .
H47 H 0.513824 0.375277 0.207045 0.065 Uiso 1 1 calc R U . . .
C3 C 1.2483(9) 0.6097(6) 0.1487(3) 0.042(2) Uani 1 1 d . . . . .
C49 C 0.0774(10) 0.6326(7) 0.5080(4) 0.058(3) Uani 1 1 d . . . . .
H49 H 0.041691 0.599809 0.543073 0.070 Uiso 1 1 calc R U . . .
C25 C -0.0099(12) 0.8364(8) 0.4240(4) 0.065(3) Uani 1 1 d . . . . .
C51 C 0.1455(11) 0.8555(6) 0.3309(4) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.8674(10) 0.6714(6) 0.2833(4) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.811020 0.687440 0.315062 0.061 Uiso 1 1 calc R U . . .
C53 C 1.6117(10) 0.8438(6) 0.1410(4) 0.054(3) Uani 1 1 d . . . . .
C27 C 0.6408(10) 0.1967(5) 0.1052(4) 0.049(2) Uani 1 1 d . . . . .
C55 C 0.0585(11) 0.7557(7) 0.4400(4) 0.055(3) Uani 1 1 d . . . . .
C7 C 1.3724(10) 0.6175(7) 0.1053(4) 0.056(3) Uani 1 1 d . . . . .
H7 H 1.419774 0.666145 0.087778 0.067 Uiso 1 1 calc R U . . .
C57 C 0.6132(11) 0.3088(6) 0.4325(4) 0.054(3) Uani 1 1 d . . . . .
C29 C 0.7791(10) 0.2216(6) 0.0049(4) 0.062(3) Uani 1 1 d . . . . .
H29A H 0.864872 0.192921 0.017801 0.092 Uiso 1 1 calc R U . . .
H29B H 0.775907 0.214820 -0.033207 0.092 Uiso 1 1 calc R U . . .
H29C H 0.782417 0.279477 0.005137 0.092 Uiso 1 1 calc R U . . .
C59 C 0.5121(11) 0.2316(6) 0.0234(4) 0.063(3) Uani 1 1 d . . . . .
H59A H 0.426254 0.209217 0.048269 0.095 Uiso 1 1 calc R U . . .
H59B H 0.515303 0.289435 0.023666 0.095 Uiso 1 1 calc R U . . .
H59C H 0.508792 0.224778 -0.014678 0.095 Uiso 1 1 calc R U . . .
C15 C 1.4077(11) 0.5449(7) 0.0943(4) 0.059(3) Uani 1 1 d . . . . .
H15 H 1.488912 0.532165 0.068889 0.071 Uiso 1 1 calc R U . . .
C61 C 0.0143(11) 0.7086(7) 0.4924(4) 0.062(3) Uani 1 1 d . . . . .
H61 H -0.059634 0.728825 0.517626 0.074 Uiso 1 1 calc R U . . .
C31 C 1.2060(10) 1.0494(6) 0.0895(4) 0.064(3) Uani 1 1 d . . . . .
H31A H 1.138237 1.094932 0.079825 0.096 Uiso 1 1 calc R U . . .
H31B H 1.262449 1.061546 0.116269 0.096 Uiso 1 1 calc R U . . .
H31C H 1.270496 1.040946 0.055654 0.096 Uiso 1 1 calc R U . . .
C63 C 0.3206(11) 0.0714(6) 0.2290(4) 0.064(3) Uani 1 1 d . . . . .
H63A H 0.266551 0.106698 0.202262 0.096 Uiso 1 1 calc R U . . .
H63B H 0.378778 0.031079 0.210712 0.096 Uiso 1 1 calc R U . . .
H63C H 0.253528 0.043560 0.260706 0.096 Uiso 1 1 calc R U . . .
C2 C 1.1225(11) 0.9720(7) 0.1158(4) 0.059(3) Uani 1 1 d . . . . .
C65 C 0.6418(11) 0.0968(6) 0.0415(4) 0.064(3) Uani 1 1 d . . . . .
H65A H 0.556436 0.073487 0.066149 0.096 Uiso 1 1 calc R U . . .
H65B H 0.638451 0.091357 0.003138 0.096 Uiso 1 1 calc R U . . .
H65C H 0.728125 0.068025 0.053895 0.096 Uiso 1 1 calc R U . . .
C33 C 0.5429(10) 0.1567(6) 0.1475(4) 0.052(3) Uani 1 1 d . . . . .
H33 H 0.480698 0.121249 0.138655 0.063 Uiso 1 1 calc R U . . .
C67 C 1.0308(10) 0.9608(6) 0.0726(4) 0.061(3) Uani 1 1 d . . . . .
H67A H 0.971796 1.010352 0.062701 0.091 Uiso 1 1 calc R U . . .
H67B H 1.093643 0.949939 0.039006 0.091 Uiso 1 1 calc R U . . .
H67C H 0.968350 0.915083 0.088405 0.091 Uiso 1 1 calc R U . . .
C17 C 1.6386(11) 0.9127(6) 0.1698(4) 0.067(3) Uani 1 1 d . . . . .
H17A H 1.585588 0.962183 0.154647 0.100 Uiso 1 1 calc R U . . .
H17B H 1.605845 0.896945 0.210095 0.100 Uiso 1 1 calc R U . . .
H17C H 1.741462 0.922673 0.163004 0.100 Uiso 1 1 calc R U . . .
C69 C 0.4993(11) 0.0645(7) 0.2911(4) 0.075(3) Uani 1 1 d . . . . .
H69A H 0.562892 0.096175 0.304953 0.112 Uiso 1 1 calc R U . . .
H69B H 0.431321 0.036750 0.322436 0.112 Uiso 1 1 calc R U . . .
H69C H 0.556571 0.024269 0.272441 0.112 Uiso 1 1 calc R U . . .
C35 C 0.581(3) 0.1670(10) 0.4872(15) 0.069(3) Uani 0.508(11) 1 d D U P A 1
H35 H 0.548659 0.156345 0.528457 0.083 Uiso 0.508(11) 1 calc R U P A 1
C71 C 1.0231(11) 0.9889(6) 0.1691(4) 0.065(3) Uani 1 1 d . . . . .
H71A H 0.961477 1.037309 0.159147 0.098 Uiso 1 1 calc R U . . .
H71B H 0.963342 0.942250 0.185641 0.098 Uiso 1 1 calc R U . . .
H71C H 1.081850 0.997947 0.196082 0.098 Uiso 1 1 calc R U . . .
C9 C 0.3270(11) 0.1840(6) 0.2790(4) 0.068(3) Uani 1 1 d . . . . .
H9A H 0.391007 0.216315 0.292149 0.102 Uiso 1 1 calc R U . . .
H9B H 0.272082 0.219755 0.252732 0.102 Uiso 1 1 calc R U . . .
H9C H 0.260878 0.155947 0.310852 0.102 Uiso 1 1 calc R U . . .
C73 C 1.6727(10) 0.8668(6) 0.0774(4) 0.063(3) Uani 1 1 d . . . . .
H73A H 1.621972 0.916084 0.060426 0.094 Uiso 1 1 calc R U . . .
H73B H 1.775314 0.876632 0.072714 0.094 Uiso 1 1 calc R U . . .
H73C H 1.659093 0.822298 0.059229 0.094 Uiso 1 1 calc R U . . .
C37 C 1.6945(11) 0.7671(7) 0.1649(4) 0.067(3) Uani 1 1 d . . . . .
H37A H 1.796538 0.778361 0.160161 0.101 Uiso 1 1 calc R U . . .
H37B H 1.657499 0.749724 0.204673 0.101 Uiso 1 1 calc R U . . .
H37C H 1.682788 0.724054 0.145079 0.101 Uiso 1 1 calc R U . . .
C75 C -0.2343(12) 0.8719(7) 0.3233(4) 0.076(3) Uani 1 1 d . . . . .
H75A H -0.337387 0.865553 0.325563 0.113 Uiso 1 1 calc R U . . .
H75B H -0.188950 0.882787 0.284077 0.113 Uiso 1 1 calc R U . . .
H75C H -0.191210 0.822028 0.343181 0.113 Uiso 1 1 calc R U . . .
C19 C 0.398(3) 0.165(2) 0.4237(13) 0.070(5) Uani 0.508(11) 1 d D U P A 1
H19A H 0.319734 0.133346 0.419366 0.106 Uiso 0.508(11) 1 calc R U P A 1
H19B H 0.362069 0.219952 0.427111 0.106 Uiso 0.508(11) 1 calc R U P A 1
H19C H 0.473629 0.167891 0.390980 0.106 Uiso 0.508(11) 1 calc R U P A 1
C77 C -0.2118(13) 0.9415(7) 0.3496(5) 0.082(3) Uani 1 1 d . . . . .
H77A H -0.259874 0.930667 0.388960 0.098 Uiso 1 1 calc R U . . .
H77B H -0.257614 0.991390 0.329891 0.098 Uiso 1 1 calc R U . . .
C39 C 0.8664(14) 0.6244(8) 0.0266(4) 0.076(3) Uani 1 1 d . . . . .
C79 C -0.0517(12) 0.9562(7) 0.3480(4) 0.069(3) Uani 1 1 d . . . . .
H79 H -0.012970 0.971872 0.307306 0.082 Uiso 1 1 calc R U . . .
C5 C -0.0184(13) 1.0264(7) 0.3722(5) 0.077(3) Uani 1 1 d . . . . .
H5A H 0.086968 1.028184 0.369673 0.093 Uiso 1 1 calc R U . . .
H5B H -0.060562 1.017044 0.412305 0.093 Uiso 1 1 calc R U . . .
C81 C -0.0767(13) 1.1100(8) 0.3423(6) 0.099(4) Uani 1 1 d . . . . .
H81A H -0.051773 1.152903 0.359825 0.148 Uiso 1 1 calc R U . . .
H81B H -0.033619 1.120363 0.302769 0.148 Uiso 1 1 calc R U . . .
H81C H -0.181259 1.109214 0.345433 0.148 Uiso 1 1 calc R U . . .
C41 C 0.758(3) 0.0520(12) 0.5129(9) 0.069(5) Uani 0.508(11) 1 d D U P A 1
H41A H 0.860261 0.040243 0.515442 0.103 Uiso 0.508(11) 1 calc R U P A 1
H41B H 0.700952 0.034891 0.549875 0.103 Uiso 0.508(11) 1 calc R U P A 1
H41C H 0.729951 0.022336 0.486668 0.103 Uiso 0.508(11) 1 calc R U P A 1
C83 C 0.460(2) 0.1243(12) 0.4761(9) 0.074(3) Uani 0.508(11) 1 d D U P A 1
H83A H 0.382773 0.120324 0.508646 0.088 Uiso 0.508(11) 1 calc R U P A 1
H83B H 0.494147 0.068350 0.472576 0.088 Uiso 0.508(11) 1 calc R U P A 1
C21 C 0.733(2) 0.1417(11) 0.4927(9) 0.070(3) Uani 0.508(11) 1 d D U P A 1
H21A H 0.764753 0.170984 0.518970 0.085 Uiso 0.508(11) 1 calc R U P A 1
H21B H 0.793704 0.158449 0.455867 0.085 Uiso 0.508(11) 1 calc R U P A 1
C41A C 0.753(3) 0.0602(16) 0.5337(11) 0.084(6) Uani 0.492(11) 1 d D U P A 2
H41D H 0.787200 0.042308 0.569660 0.126 Uiso 0.492(11) 1 calc R U P A 2
H41E H 0.707313 0.015314 0.524808 0.126 Uiso 0.492(11) 1 calc R U P A 2
H41F H 0.834504 0.077483 0.504417 0.126 Uiso 0.492(11) 1 calc R U P A 2
C21A C 0.646(2) 0.1299(12) 0.5370(8) 0.075(3) Uani 0.492(11) 1 d D U P A 2
H21C H 0.693860 0.173654 0.547474 0.090 Uiso 0.492(11) 1 calc R U P A 2
H21D H 0.567162 0.111726 0.567786 0.090 Uiso 0.492(11) 1 calc R U P A 2
C35A C 0.582(4) 0.1658(10) 0.4856(13) 0.069(3) Uani 0.492(11) 1 d D U P A 2
H35A H 0.678635 0.175529 0.462412 0.083 Uiso 0.492(11) 1 calc R U P A 2
C83A C 0.529(2) 0.1330(12) 0.4411(8) 0.068(3) Uani 0.492(11) 1 d D U P A 2
H83C H 0.538559 0.073082 0.450252 0.081 Uiso 0.492(11) 1 calc R U P A 2
H83D H 0.591855 0.151684 0.405194 0.081 Uiso 0.492(11) 1 calc R U P A 2
C19A C 0.374(3) 0.157(3) 0.4332(14) 0.072(5) Uani 0.492(11) 1 d D U P A 2
H19D H 0.349805 0.132805 0.403479 0.109 Uiso 0.492(11) 1 calc R U P A 2
H19E H 0.309787 0.137423 0.468124 0.109 Uiso 0.492(11) 1 calc R U P A 2
H19F H 0.363223 0.216233 0.422947 0.109 Uiso 0.492(11) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.430(6) . ?
S1 O4 1.466(6) . ?
S1 O8 1.430(6) . ?
S1 C14 1.811(10) . ?
S2 O6 1.429(6) . ?
S2 O3 1.439(7) . ?
S2 O9 1.443(7) . ?
S2 C39 1.787(12) . ?
F1 C14 1.344(10) . ?
F4 C14 1.340(9) . ?
F6 C14 1.322(9) . ?
N1 H1 0.8800 . ?
N1 C18 1.372(10) . ?
N1 C48 1.384(11) . ?
N4 H4 0.8800 . ?
N4 C28 1.373(11) . ?
N4 C32 1.392(10) . ?
O10 C25 1.214(11) . ?
N6 H6 0.8800 . ?
N6 C38 1.384(10) . ?
N6 C52 1.372(11) . ?
N7 C12 1.316(11) . ?
N7 C80 1.367(10) . ?
O5 C57 1.218(11) . ?
N2 H2 0.8800 . ?
N2 C56 1.368(11) . ?
N2 C3 1.360(11) . ?
O7 C51 1.224(11) . ?
F3 C39 1.360(13) . ?
F2 C39 1.299(12) . ?
N5 C11 1.424(11) . ?
N5 C57 1.420(12) . ?
N5 C35 1.464(15) . ?
N5 C35A 1.488(16) . ?
N3 C25 1.448(12) . ?
N3 C51 1.393(11) . ?
N3 C79 1.477(12) . ?
O2 C11 1.225(11) . ?
C1 C20 1.441(11) . ?
C1 C42 1.369(12) . ?
C1 C57 1.467(13) . ?
C4 C6 1.433(11) . ?
C4 C12 1.432(12) . ?
C4 C42 1.391(12) . ?
C6 C30 1.399(12) . ?
C6 C78 1.431(12) . ?
C8 C36 1.474(12) . ?
C8 C44 1.379(12) . ?
C8 C76 1.425(12) . ?
C10 C72 1.394(12) . ?
C10 C74 1.460(13) . ?
C10 C78 1.428(11) . ?
C12 C64 1.479(11) . ?
C16 C24 1.376(12) . ?
C16 C76 1.359(12) . ?
C16 C53 1.530(12) . ?
F5 C39 1.356(13) . ?
C18 C82 1.408(12) . ?
C18 C45 1.408(12) . ?
C20 C78 1.408(12) . ?
C20 C85 1.392(12) . ?
C22 C24 1.399(12) . ?
C22 C44 1.391(12) . ?
C22 C2 1.520(13) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C28 1.384(11) . ?
C26 C47 1.362(12) . ?
C28 C64 1.427(12) . ?
C30 C34 1.418(11) . ?
C30 C80 1.411(12) . ?
C32 C68 1.395(12) . ?
C32 C47 1.413(12) . ?
C34 C62 1.379(12) . ?
C34 C74 1.439(12) . ?
C36 C52 1.405(12) . ?
C36 C3 1.402(12) . ?
C38 C64 1.389(11) . ?
C38 C13 1.412(11) . ?
C40 C62 1.449(12) . ?
C40 C43 1.365(12) . ?
C40 C51 1.476(13) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C46 C27 1.566(12) . ?
C46 C29 1.522(12) . ?
C46 C59 1.525(13) . ?
C46 C65 1.535(13) . ?
C48 C60 1.426(13) . ?
C48 C68 1.393(12) . ?
C50 C54 1.386(11) . ?
C50 C68 1.482(12) . ?
C50 C70 1.398(11) . ?
C52 C84 1.444(12) . ?
C54 H54 0.9500 . ?
C54 C66 1.394(12) . ?
C56 C82 1.398(12) . ?
C56 C15 1.404(12) . ?
C58 H58 0.9500 . ?
C58 C72 1.364(13) . ?
C58 C85 1.385(12) . ?
C60 H60 0.9500 . ?
C60 C45 1.335(12) . ?
C62 C55 1.398(12) . ?
C66 C23 1.546(12) . ?
C66 C33 1.394(12) . ?
C70 H70 0.9500 . ?
C70 C27 1.375(11) . ?
C72 H72 0.9500 . ?
C74 C49 1.402(13) . ?
C76 H76 0.9500 . ?
C80 C43 1.415(12) . ?
C82 H82 0.9500 . ?
C84 H84 0.9500 . ?
C84 C13 1.340(12) . ?
C85 C11 1.442(13) . ?
C43 H43 0.9500 . ?
C45 H45 0.9500 . ?
C23 C63 1.495(12) . ?
C23 C69 1.530(13) . ?
C23 C9 1.534(13) . ?
C47 H47 0.9500 . ?
C3 C7 1.446(12) . ?
C49 H49 0.9500 . ?
C49 C61 1.382(13) . ?
C25 C55 1.470(14) . ?
C13 H13 0.9500 . ?
C53 C17 1.543(12) . ?
C53 C73 1.561(12) . ?
C53 C37 1.523(13) . ?
C27 C33 1.370(12) . ?
C55 C61 1.388(13) . ?
C7 H7 0.9500 . ?
C7 C15 1.317(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C15 H15 0.9500 . ?
C61 H61 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C2 1.541(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C2 C67 1.535(12) . ?
C2 C71 1.553(12) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C33 H33 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C83 1.489(15) . ?
C35 C21 1.487(16) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C77 1.500(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C83 1.525(19) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C79 1.545(14) . ?
C79 H79 1.0000 . ?
C79 C5 1.510(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C81 1.558(15) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C21 1.507(18) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C41A C21A 1.499(18) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C21A C35A 1.500(15) . ?
C35A H35A 1.0000 . ?
C35A C83A 1.502(14) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A C19A 1.523(19) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O4 112.7(3) . . ?
O1 S1 C14 103.6(4) . . ?
O4 S1 C14 104.0(4) . . ?
O8 S1 O1 117.4(4) . . ?
O8 S1 O4 113.0(4) . . ?
O8 S1 C14 104.2(4) . . ?
O6 S2 O3 111.6(4) . . ?
O6 S2 O9 114.5(5) . . ?
O6 S2 C39 103.3(5) . . ?
O3 S2 O9 115.8(4) . . ?
O3 S2 C39 105.1(6) . . ?
O9 S2 C39 104.9(5) . . ?
C18 N1 H1 125.4 . . ?
C18 N1 C48 109.2(8) . . ?
C48 N1 H1 125.4 . . ?
C28 N4 H4 125.6 . . ?
C28 N4 C32 108.8(7) . . ?
C32 N4 H4 125.6 . . ?
C38 N6 H6 124.2 . . ?
C52 N6 H6 124.2 . . ?
C52 N6 C38 111.5(7) . . ?
C12 N7 C80 119.6(8) . . ?
C56 N2 H2 125.1 . . ?
C3 N2 H2 125.1 . . ?
C3 N2 C56 109.9(8) . . ?
C11 N5 C35 117.3(16) . . ?
C11 N5 C35A 118.5(17) . . ?
C57 N5 C11 122.3(9) . . ?
C57 N5 C35 120.3(16) . . ?
C57 N5 C35A 119.0(16) . . ?
C25 N3 C79 118.6(8) . . ?
C51 N3 C25 122.5(9) . . ?
C51 N3 C79 118.9(8) . . ?
C20 C1 C57 119.9(8) . . ?
C42 C1 C20 118.5(9) . . ?
C42 C1 C57 121.5(8) . . ?
C12 C4 C6 116.9(9) . . ?
C42 C4 C6 117.6(8) . . ?
C42 C4 C12 125.5(8) . . ?
C30 C6 C4 118.8(8) . . ?
C30 C6 C78 120.9(8) . . ?
C78 C6 C4 120.3(9) . . ?
C44 C8 C36 120.5(9) . . ?
C44 C8 C76 119.1(9) . . ?
C76 C8 C36 120.2(10) . . ?
C72 C10 C74 124.7(8) . . ?
C72 C10 C78 117.0(9) . . ?
C78 C10 C74 118.3(8) . . ?
N7 C12 C4 123.6(8) . . ?
N7 C12 C64 116.8(8) . . ?
C4 C12 C64 119.6(9) . . ?
F1 C14 S1 112.2(6) . . ?
F4 C14 S1 110.8(6) . . ?
F4 C14 F1 106.6(7) . . ?
F6 C14 S1 112.2(6) . . ?
F6 C14 F1 107.1(7) . . ?
F6 C14 F4 107.5(7) . . ?
C24 C16 C53 117.9(9) . . ?
C76 C16 C24 119.5(9) . . ?
C76 C16 C53 122.5(10) . . ?
N1 C18 C82 124.4(9) . . ?
N1 C18 C45 107.4(8) . . ?
C82 C18 C45 128.0(9) . . ?
C78 C20 C1 120.0(8) . . ?
C85 C20 C1 119.8(9) . . ?
C85 C20 C78 120.2(8) . . ?
C24 C22 C2 122.3(9) . . ?
C44 C22 C24 116.9(10) . . ?
C44 C22 C2 120.8(9) . . ?
C16 C24 C22 122.8(9) . . ?
C16 C24 H24 118.6 . . ?
C22 C24 H24 118.6 . . ?
C28 C26 H26 126.2 . . ?
C47 C26 H26 126.2 . . ?
C47 C26 C28 107.7(8) . . ?
N4 C28 C26 108.6(8) . . ?
N4 C28 C64 124.7(8) . . ?
C26 C28 C64 126.8(9) . . ?
C6 C30 C34 121.1(8) . . ?
C6 C30 C80 119.5(8) . . ?
C80 C30 C34 119.4(9) . . ?
N4 C32 C68 126.3(8) . . ?
N4 C32 C47 105.6(8) . . ?
C68 C32 C47 128.1(8) . . ?
C30 C34 C74 119.1(9) . . ?
C62 C34 C30 120.3(8) . . ?
C62 C34 C74 120.7(8) . . ?
C52 C36 C8 116.7(8) . . ?
C3 C36 C8 120.0(8) . . ?
C3 C36 C52 123.2(8) . . ?
N6 C38 C64 126.3(8) . . ?
N6 C38 C13 105.8(7) . . ?
C64 C38 C13 127.9(8) . . ?
C62 C40 C51 120.4(9) . . ?
C43 C40 C62 119.8(9) . . ?
C43 C40 C51 119.8(9) . . ?
C1 C42 C4 124.2(9) . . ?
C1 C42 H42 117.9 . . ?
C4 C42 H42 117.9 . . ?
C8 C44 C22 121.6(9) . . ?
C8 C44 H44 119.2 . . ?
C22 C44 H44 119.2 . . ?
C29 C46 C27 112.9(7) . . ?
C29 C46 C59 109.6(8) . . ?
C29 C46 C65 108.4(7) . . ?
C59 C46 C27 106.9(7) . . ?
C59 C46 C65 109.2(8) . . ?
C65 C46 C27 109.9(8) . . ?
N1 C48 C60 106.0(9) . . ?
N1 C48 C68 125.2(10) . . ?
C68 C48 C60 128.8(9) . . ?
C54 C50 C68 121.6(8) . . ?
C54 C50 C70 119.1(8) . . ?
C70 C50 C68 118.8(8) . . ?
N6 C52 C36 127.0(8) . . ?
N6 C52 C84 104.3(8) . . ?
C36 C52 C84 128.7(9) . . ?
C50 C54 H54 119.3 . . ?
C50 C54 C66 121.5(8) . . ?
C66 C54 H54 119.3 . . ?
N2 C56 C82 126.7(9) . . ?
N2 C56 C15 106.5(9) . . ?
C82 C56 C15 126.8(9) . . ?
C72 C58 H58 118.9 . . ?
C72 C58 C85 122.2(9) . . ?
C85 C58 H58 118.9 . . ?
C48 C60 H60 125.6 . . ?
C45 C60 C48 108.9(9) . . ?
C45 C60 H60 125.6 . . ?
C34 C62 C40 119.8(8) . . ?
C34 C62 C55 120.4(9) . . ?
C55 C62 C40 119.7(10) . . ?
C28 C64 C12 113.5(7) . . ?
C38 C64 C12 119.5(8) . . ?
C38 C64 C28 127.0(8) . . ?
C54 C66 C23 120.9(8) . . ?
C33 C66 C54 116.8(9) . . ?
C33 C66 C23 122.2(8) . . ?
C32 C68 C50 118.0(8) . . ?
C48 C68 C32 124.5(8) . . ?
C48 C68 C50 117.5(8) . . ?
C50 C70 H70 119.7 . . ?
C27 C70 C50 120.7(8) . . ?
C27 C70 H70 119.7 . . ?
C10 C72 H72 119.2 . . ?
C58 C72 C10 121.6(9) . . ?
C58 C72 H72 119.2 . . ?
C34 C74 C10 120.4(8) . . ?
C49 C74 C10 122.6(9) . . ?
C49 C74 C34 117.0(10) . . ?
C8 C76 H76 120.0 . . ?
C16 C76 C8 119.9(10) . . ?
C16 C76 H76 120.0 . . ?
C10 C78 C6 120.2(10) . . ?
C20 C78 C6 119.2(8) . . ?
C20 C78 C10 120.5(8) . . ?
N7 C80 C30 121.5(9) . . ?
N7 C80 C43 118.6(8) . . ?
C30 C80 C43 119.9(8) . . ?
C18 C82 H82 116.0 . . ?
C56 C82 C18 128.0(8) . . ?
C56 C82 H82 116.0 . . ?
C52 C84 H84 125.3 . . ?
C13 C84 C52 109.4(9) . . ?
C13 C84 H84 125.3 . . ?
C20 C85 C11 121.6(9) . . ?
C58 C85 C20 118.5(10) . . ?
C58 C85 C11 119.8(9) . . ?
C40 C43 C80 120.7(8) . . ?
C40 C43 H43 119.7 . . ?
C80 C43 H43 119.7 . . ?
N5 C11 C85 118.0(9) . . ?
O2 C11 N5 118.6(10) . . ?
O2 C11 C85 123.4(9) . . ?
C18 C45 H45 125.7 . . ?
C60 C45 C18 108.6(9) . . ?
C60 C45 H45 125.7 . . ?
C63 C23 C66 113.6(7) . . ?
C63 C23 C69 108.2(8) . . ?
C63 C23 C9 110.2(8) . . ?
C69 C23 C66 106.5(8) . . ?
C69 C23 C9 109.1(8) . . ?
C9 C23 C66 109.0(8) . . ?
C26 C47 C32 109.3(8) . . ?
C26 C47 H47 125.4 . . ?
C32 C47 H47 125.4 . . ?
N2 C3 C36 126.8(8) . . ?
N2 C3 C7 106.0(8) . . ?
C36 C3 C7 127.1(9) . . ?
C74 C49 H49 119.1 . . ?
C61 C49 C74 121.8(9) . . ?
C61 C49 H49 119.1 . . ?
O10 C25 N3 118.0(11) . . ?
O10 C25 C55 124.0(10) . . ?
N3 C25 C55 118.0(9) . . ?
O7 C51 N3 120.4(10) . . ?
O7 C51 C40 121.6(9) . . ?
N3 C51 C40 118.0(9) . . ?
C38 C13 H13 125.6 . . ?
C84 C13 C38 108.9(8) . . ?
C84 C13 H13 125.6 . . ?
C16 C53 C17 110.4(8) . . ?
C16 C53 C73 107.6(7) . . ?
C17 C53 C73 109.2(7) . . ?
C37 C53 C16 113.6(8) . . ?
C37 C53 C17 109.0(8) . . ?
C37 C53 C73 106.9(8) . . ?
C70 C27 C46 120.3(8) . . ?
C33 C27 C46 120.8(8) . . ?
C33 C27 C70 118.7(8) . . ?
C62 C55 C25 120.6(10) . . ?
C61 C55 C62 119.8(10) . . ?
C61 C55 C25 119.5(9) . . ?
C3 C7 H7 126.2 . . ?
C15 C7 C3 107.6(9) . . ?
C15 C7 H7 126.2 . . ?
O5 C57 N5 120.8(10) . . ?
O5 C57 C1 121.5(9) . . ?
N5 C57 C1 117.5(9) . . ?
C46 C29 H29A 109.5 . . ?
C46 C29 H29B 109.5 . . ?
C46 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C46 C59 H59A 109.5 . . ?
C46 C59 H59B 109.5 . . ?
C46 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C15 H15 125.1 . . ?
C7 C15 C56 109.9(9) . . ?
C7 C15 H15 125.1 . . ?
C49 C61 C55 120.2(9) . . ?
C49 C61 H61 119.9 . . ?
C55 C61 H61 119.9 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2 C31 H31A 109.5 . . ?
C2 C31 H31B 109.5 . . ?
C2 C31 H31C 109.5 . . ?
C23 C63 H63A 109.5 . . ?
C23 C63 H63B 109.5 . . ?
C23 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C22 C2 C31 114.5(8) . . ?
C22 C2 C67 111.7(8) . . ?
C22 C2 C71 108.1(8) . . ?
C31 C2 C71 107.1(8) . . ?
C67 C2 C31 105.8(8) . . ?
C67 C2 C71 109.6(8) . . ?
C46 C65 H65A 109.5 . . ?
C46 C65 H65B 109.5 . . ?
C46 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66 C33 H33 118.4 . . ?
C27 C33 C66 123.2(9) . . ?
C27 C33 H33 118.4 . . ?
C2 C67 H67A 109.5 . . ?
C2 C67 H67B 109.5 . . ?
C2 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C53 C17 H17A 109.5 . . ?
C53 C17 H17B 109.5 . . ?
C53 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C69 H69A 109.5 . . ?
C23 C69 H69B 109.5 . . ?
C23 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N5 C35 H35 93.6 . . ?
N5 C35 C83 110.7(13) . . ?
N5 C35 C21 115.4(14) . . ?
C83 C35 H35 93.6 . . ?
C21 C35 H35 93.6 . . ?
C21 C35 C83 132.7(15) . . ?
C2 C71 H71A 109.5 . . ?
C2 C71 H71B 109.5 . . ?
C2 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C23 C9 H9A 109.5 . . ?
C23 C9 H9B 109.5 . . ?
C23 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C53 C73 H73A 109.5 . . ?
C53 C73 H73B 109.5 . . ?
C53 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C53 C37 H37A 109.5 . . ?
C53 C37 H37B 109.5 . . ?
C53 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C75 H75A 109.5 . . ?
C77 C75 H75B 109.5 . . ?
C77 C75 H75C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C83 C19 H19A 109.5 . . ?
C83 C19 H19B 109.5 . . ?
C83 C19 H19C 109.5 . . ?
C75 C77 H77A 108.9 . . ?
C75 C77 H77B 108.9 . . ?
C75 C77 C79 113.1(9) . . ?
H77A C77 H77B 107.8 . . ?
C79 C77 H77A 108.9 . . ?
C79 C77 H77B 108.9 . . ?
F3 C39 S2 111.1(7) . . ?
F2 C39 S2 116.3(9) . . ?
F2 C39 F3 106.3(10) . . ?
F2 C39 F5 107.4(9) . . ?
F5 C39 S2 109.2(9) . . ?
F5 C39 F3 106.1(11) . . ?
N3 C79 C77 113.0(9) . . ?
N3 C79 H79 104.3 . . ?
N3 C79 C5 112.3(9) . . ?
C77 C79 H79 104.3 . . ?
C5 C79 C77 117.0(9) . . ?
C5 C79 H79 104.3 . . ?
C79 C5 H5A 108.9 . . ?
C79 C5 H5B 108.9 . . ?
C79 C5 C81 113.3(10) . . ?
H5A C5 H5B 107.7 . . ?
C81 C5 H5A 108.9 . . ?
C81 C5 H5B 108.9 . . ?
C5 C81 H81A 109.5 . . ?
C5 C81 H81B 109.5 . . ?
C5 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C21 C41 H41A 109.5 . . ?
C21 C41 H41B 109.5 . . ?
C21 C41 H41C 109.5 . . ?
C35 C83 C19 114.5(18) . . ?
C35 C83 H83A 108.6 . . ?
C35 C83 H83B 108.6 . . ?
C19 C83 H83A 108.6 . . ?
C19 C83 H83B 108.6 . . ?
H83A C83 H83B 107.6 . . ?
C35 C21 C41 114.4(17) . . ?
C35 C21 H21A 108.7 . . ?
C35 C21 H21B 108.7 . . ?
C41 C21 H21A 108.7 . . ?
C41 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C21A C41A H41D 109.5 . . ?
C21A C41A H41E 109.5 . . ?
C21A C41A H41F 109.5 . . ?
C41A C21A H21C 108.0 . . ?
C41A C21A H21D 108.0 . . ?
C41A C21A C35A 117.2(17) . . ?
H21C C21A H21D 107.2 . . ?
C35A C21A H21C 108.0 . . ?
C35A C21A H21D 108.0 . . ?
N5 C35A C21A 112.4(13) . . ?
N5 C35A H35A 92.0 . . ?
N5 C35A C83A 111.6(13) . . ?
C21A C35A H35A 92.0 . . ?
C21A C35A C83A 135.6(15) . . ?
C83A C35A H35A 92.0 . . ?
C35A C83A H83C 108.4 . . ?
C35A C83A H83D 108.4 . . ?
C35A C83A C19A 116(2) . . ?
H83C C83A H83D 107.4 . . ?
C19A C83A H83C 108.4 . . ?
C19A C83A H83D 108.4 . . ?
C83A C19A H19D 109.5 . . ?
C83A C19A H19E 109.5 . . ?
C83A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 S1 C14 F1 -173.2(6) . . . . ?
O1 S1 C14 F4 -54.2(7) . . . . ?
O1 S1 C14 F6 66.1(6) . . . . ?
O4 S1 C14 F1 -55.2(6) . . . . ?
O4 S1 C14 F4 63.9(7) . . . . ?
O4 S1 C14 F6 -175.8(6) . . . . ?
O6 S2 C39 F3 -60.9(10) . . . . ?
O6 S2 C39 F2 60.8(10) . . . . ?
O6 S2 C39 F5 -177.6(8) . . . . ?
O8 S1 C14 F1 63.4(6) . . . . ?
O8 S1 C14 F4 -177.5(6) . . . . ?
O8 S1 C14 F6 -57.2(7) . . . . ?
N1 C18 C82 C56 9.7(14) . . . . ?
N1 C18 C45 C60 -0.7(10) . . . . ?
N1 C48 C60 C45 -2.1(9) . . . . ?
N1 C48 C68 C32 -17.7(14) . . . . ?
N1 C48 C68 C50 159.8(8) . . . . ?
N4 C28 C64 C12 -155.8(8) . . . . ?
N4 C28 C64 C38 26.3(15) . . . . ?
N4 C32 C68 C48 -11.2(14) . . . . ?
N4 C32 C68 C50 171.4(8) . . . . ?
N4 C32 C47 C26 -2.2(10) . . . . ?
O10 C25 C55 C62 -172.7(9) . . . . ?
O10 C25 C55 C61 2.9(15) . . . . ?
N6 C38 C64 C12 -170.0(9) . . . . ?
N6 C38 C64 C28 7.8(15) . . . . ?
N6 C38 C13 C84 2.5(10) . . . . ?
N6 C52 C84 C13 2.7(10) . . . . ?
N7 C12 C64 C28 -118.6(9) . . . . ?
N7 C12 C64 C38 59.5(11) . . . . ?
N7 C80 C43 C40 179.2(8) . . . . ?
N2 C56 C82 C18 19.2(15) . . . . ?
N2 C56 C15 C7 -3.8(11) . . . . ?
N2 C3 C7 C15 -2.4(10) . . . . ?
O3 S2 C39 F3 56.3(10) . . . . ?
O3 S2 C39 F2 177.9(9) . . . . ?
O3 S2 C39 F5 -60.4(9) . . . . ?
N5 C35 C83 C19 46(4) . . . . ?
N5 C35 C21 C41 166(2) . . . . ?
N5 C35A C83A C19A -48(4) . . . . ?
N3 C25 C55 C62 8.7(13) . . . . ?
N3 C25 C55 C61 -175.7(8) . . . . ?
N3 C79 C5 C81 166.7(9) . . . . ?
O9 S2 C39 F3 178.8(8) . . . . ?
O9 S2 C39 F2 -59.5(11) . . . . ?
O9 S2 C39 F5 62.1(10) . . . . ?
C1 C20 C78 C6 1.0(11) . . . . ?
C1 C20 C78 C10 179.7(7) . . . . ?
C1 C20 C85 C58 -179.9(8) . . . . ?
C1 C20 C85 C11 -4.3(12) . . . . ?
C4 C6 C30 C34 179.6(7) . . . . ?
C4 C6 C30 C80 -0.1(11) . . . . ?
C4 C6 C78 C10 178.3(7) . . . . ?
C4 C6 C78 C20 -3.0(11) . . . . ?
C4 C12 C64 C28 61.6(10) . . . . ?
C4 C12 C64 C38 -120.3(9) . . . . ?
C6 C4 C12 N7 0.4(12) . . . . ?
C6 C4 C12 C64 -179.8(7) . . . . ?
C6 C4 C42 C1 2.0(12) . . . . ?
C6 C30 C34 C62 -177.0(8) . . . . ?
C6 C30 C34 C74 3.0(12) . . . . ?
C6 C30 C80 N7 -2.0(12) . . . . ?
C6 C30 C80 C43 176.3(8) . . . . ?
C8 C36 C52 N6 156.3(9) . . . . ?
C8 C36 C52 C84 -26.7(14) . . . . ?
C8 C36 C3 N2 172.5(8) . . . . ?
C8 C36 C3 C7 -5.0(14) . . . . ?
C10 C74 C49 C61 -178.3(8) . . . . ?
C12 N7 C80 C30 3.3(12) . . . . ?
C12 N7 C80 C43 -175.0(8) . . . . ?
C12 C4 C6 C30 0.9(11) . . . . ?
C12 C4 C6 C78 -179.8(7) . . . . ?
C12 C4 C42 C1 -176.5(8) . . . . ?
C18 N1 C48 C60 1.6(9) . . . . ?
C18 N1 C48 C68 179.0(8) . . . . ?
C20 C1 C42 C4 -4.0(12) . . . . ?
C20 C1 C57 O5 176.2(9) . . . . ?
C20 C1 C57 N5 0.7(12) . . . . ?
C20 C85 C11 N5 -3.2(12) . . . . ?
C20 C85 C11 O2 178.6(9) . . . . ?
C24 C16 C76 C8 0.6(12) . . . . ?
C24 C16 C53 C17 51.7(10) . . . . ?
C24 C16 C53 C73 -67.4(10) . . . . ?
C24 C16 C53 C37 174.5(8) . . . . ?
C24 C22 C44 C8 0.8(11) . . . . ?
C24 C22 C2 C31 7.1(11) . . . . ?
C24 C22 C2 C67 127.2(8) . . . . ?
C24 C22 C2 C71 -112.1(9) . . . . ?
C26 C28 C64 C12 25.9(13) . . . . ?
C26 C28 C64 C38 -152.0(9) . . . . ?
C28 N4 C32 C68 -179.4(8) . . . . ?
C28 N4 C32 C47 1.6(9) . . . . ?
C28 C26 C47 C32 2.0(10) . . . . ?
C30 C6 C78 C10 -2.5(12) . . . . ?
C30 C6 C78 C20 176.3(7) . . . . ?
C30 C34 C62 C40 0.5(12) . . . . ?
C30 C34 C62 C55 -178.5(8) . . . . ?
C30 C34 C74 C10 -4.4(12) . . . . ?
C30 C34 C74 C49 178.0(8) . . . . ?
C30 C80 C43 C40 0.8(12) . . . . ?
C32 N4 C28 C26 -0.4(10) . . . . ?
C32 N4 C28 C64 -178.9(8) . . . . ?
C34 C30 C80 N7 178.2(7) . . . . ?
C34 C30 C80 C43 -3.5(12) . . . . ?
C34 C62 C55 C25 177.4(8) . . . . ?
C34 C62 C55 C61 1.8(13) . . . . ?
C34 C74 C49 C61 -0.7(13) . . . . ?
C36 C8 C44 C22 -173.5(7) . . . . ?
C36 C8 C76 C16 172.9(8) . . . . ?
C36 C52 C84 C13 -174.8(9) . . . . ?
C36 C3 C7 C15 175.5(9) . . . . ?
C38 N6 C52 C36 176.5(9) . . . . ?
C38 N6 C52 C84 -1.1(10) . . . . ?
C40 C62 C55 C25 -1.6(13) . . . . ?
C40 C62 C55 C61 -177.2(8) . . . . ?
C42 C1 C20 C78 2.4(11) . . . . ?
C42 C1 C20 C85 -177.7(8) . . . . ?
C42 C1 C57 O5 -0.4(14) . . . . ?
C42 C1 C57 N5 -175.9(8) . . . . ?
C42 C4 C6 C30 -177.7(7) . . . . ?
C42 C4 C6 C78 1.5(11) . . . . ?
C42 C4 C12 N7 178.9(8) . . . . ?
C42 C4 C12 C64 -1.3(12) . . . . ?
C44 C8 C36 C52 -47.5(11) . . . . ?
C44 C8 C36 C3 128.6(9) . . . . ?
C44 C8 C76 C16 -2.8(12) . . . . ?
C44 C22 C24 C16 -3.1(11) . . . . ?
C44 C22 C2 C31 -170.8(7) . . . . ?
C44 C22 C2 C67 -50.6(10) . . . . ?
C44 C22 C2 C71 70.0(10) . . . . ?
C46 C27 C33 C66 -177.4(9) . . . . ?
C48 N1 C18 C82 174.9(8) . . . . ?
C48 N1 C18 C45 -0.6(9) . . . . ?
C48 C60 C45 C18 1.7(10) . . . . ?
C50 C54 C66 C23 -178.9(9) . . . . ?
C50 C54 C66 C33 -2.4(14) . . . . ?
C50 C70 C27 C46 177.2(9) . . . . ?
C50 C70 C27 C33 1.5(14) . . . . ?
C52 N6 C38 C64 178.2(9) . . . . ?
C52 N6 C38 C13 -0.8(10) . . . . ?
C52 C36 C3 N2 -11.7(14) . . . . ?
C52 C36 C3 C7 170.8(9) . . . . ?
C52 C84 C13 C38 -3.3(11) . . . . ?
C54 C50 C68 C32 -50.8(13) . . . . ?
C54 C50 C68 C48 131.6(10) . . . . ?
C54 C50 C70 C27 -1.8(15) . . . . ?
C54 C66 C23 C63 174.3(9) . . . . ?
C54 C66 C23 C69 -66.6(11) . . . . ?
C54 C66 C23 C9 51.0(12) . . . . ?
C54 C66 C33 C27 2.2(14) . . . . ?
C56 N2 C3 C36 -177.8(8) . . . . ?
C56 N2 C3 C7 0.1(9) . . . . ?
C58 C85 C11 N5 172.4(8) . . . . ?
C58 C85 C11 O2 -5.8(14) . . . . ?
C60 C48 C68 C32 159.1(9) . . . . ?
C60 C48 C68 C50 -23.4(13) . . . . ?
C62 C34 C74 C10 175.6(8) . . . . ?
C62 C34 C74 C49 -2.0(12) . . . . ?
C62 C40 C43 C80 2.5(13) . . . . ?
C62 C40 C51 O7 -174.3(9) . . . . ?
C62 C40 C51 N3 6.8(12) . . . . ?
C62 C55 C61 C49 -4.5(14) . . . . ?
C64 C38 C13 C84 -176.5(9) . . . . ?
C68 C32 C47 C26 178.8(9) . . . . ?
C68 C48 C60 C45 -179.4(8) . . . . ?
C68 C50 C54 C66 174.4(9) . . . . ?
C68 C50 C70 C27 -174.1(9) . . . . ?
C70 C50 C54 C66 2.3(15) . . . . ?
C70 C50 C68 C32 121.3(10) . . . . ?
C70 C50 C68 C48 -56.3(12) . . . . ?
C70 C27 C33 C66 -1.7(15) . . . . ?
C72 C10 C74 C34 -175.0(8) . . . . ?
C72 C10 C74 C49 2.5(13) . . . . ?
C72 C10 C78 C6 178.6(7) . . . . ?
C72 C10 C78 C20 -0.1(11) . . . . ?
C72 C58 C85 C20 0.5(13) . . . . ?
C72 C58 C85 C11 -175.2(8) . . . . ?
C74 C10 C72 C58 178.0(8) . . . . ?
C74 C10 C78 C6 1.1(11) . . . . ?
C74 C10 C78 C20 -177.7(7) . . . . ?
C74 C34 C62 C40 -179.5(8) . . . . ?
C74 C34 C62 C55 1.5(12) . . . . ?
C74 C49 C61 C55 4.0(14) . . . . ?
C76 C8 C36 C52 136.9(8) . . . . ?
C76 C8 C36 C3 -47.0(11) . . . . ?
C76 C8 C44 C22 2.1(12) . . . . ?
C76 C16 C24 C22 2.4(12) . . . . ?
C76 C16 C53 C17 -131.8(9) . . . . ?
C76 C16 C53 C73 109.1(9) . . . . ?
C76 C16 C53 C37 -9.0(11) . . . . ?
C78 C6 C30 C34 0.4(12) . . . . ?
C78 C6 C30 C80 -179.4(7) . . . . ?
C78 C10 C72 C58 0.6(12) . . . . ?
C78 C10 C74 C34 2.4(11) . . . . ?
C78 C10 C74 C49 179.9(8) . . . . ?
C78 C20 C85 C58 0.0(12) . . . . ?
C78 C20 C85 C11 175.6(8) . . . . ?
C80 N7 C12 C4 -2.5(12) . . . . ?
C80 N7 C12 C64 177.6(7) . . . . ?
C80 C30 C34 C62 2.8(12) . . . . ?
C80 C30 C34 C74 -177.2(8) . . . . ?
C82 C18 C45 C60 -176.1(8) . . . . ?
C82 C56 C15 C7 174.4(9) . . . . ?
C85 C20 C78 C6 -178.9(7) . . . . ?
C85 C20 C78 C10 -0.2(12) . . . . ?
C85 C58 C72 C10 -0.8(14) . . . . ?
C43 C40 C62 C34 -3.2(12) . . . . ?
C43 C40 C62 C55 175.8(8) . . . . ?
C43 C40 C51 O7 3.6(13) . . . . ?
C43 C40 C51 N3 -175.3(8) . . . . ?
C11 N5 C57 O5 176.0(9) . . . . ?
C11 N5 C57 C1 -8.5(12) . . . . ?
C11 N5 C35 C83 72(3) . . . . ?
C11 N5 C35 C21 -119(2) . . . . ?
C11 N5 C35A C21A -63(3) . . . . ?
C11 N5 C35A C83A 111(2) . . . . ?
C45 C18 C82 C56 -175.6(9) . . . . ?
C23 C66 C33 C27 178.6(9) . . . . ?
C47 C26 C28 N4 -1.0(10) . . . . ?
C47 C26 C28 C64 177.5(8) . . . . ?
C47 C32 C68 C48 167.6(9) . . . . ?
C47 C32 C68 C50 -9.8(14) . . . . ?
C3 N2 C56 C82 -176.0(9) . . . . ?
C3 N2 C56 C15 2.1(10) . . . . ?
C3 C36 C52 N6 -19.6(14) . . . . ?
C3 C36 C52 C84 157.3(9) . . . . ?
C3 C7 C15 C56 3.8(11) . . . . ?
C25 N3 C51 O7 -178.3(9) . . . . ?
C25 N3 C51 C40 0.6(12) . . . . ?
C25 N3 C79 C77 -59.6(11) . . . . ?
C25 N3 C79 C5 75.3(11) . . . . ?
C25 C55 C61 C49 179.9(9) . . . . ?
C51 N3 C25 O10 173.1(9) . . . . ?
C51 N3 C25 C55 -8.2(13) . . . . ?
C51 N3 C79 C77 118.9(9) . . . . ?
C51 N3 C79 C5 -106.1(10) . . . . ?
C51 C40 C62 C34 174.7(8) . . . . ?
C51 C40 C62 C55 -6.3(12) . . . . ?
C51 C40 C43 C80 -175.4(8) . . . . ?
C13 C38 C64 C12 8.9(15) . . . . ?
C13 C38 C64 C28 -173.3(9) . . . . ?
C53 C16 C24 C22 179.1(7) . . . . ?
C53 C16 C76 C8 -175.9(7) . . . . ?
C57 N5 C11 O2 -171.9(9) . . . . ?
C57 N5 C11 C85 9.8(12) . . . . ?
C57 N5 C35 C83 -105(2) . . . . ?
C57 N5 C35 C21 64(3) . . . . ?
C57 N5 C35A C21A 121(2) . . . . ?
C57 N5 C35A C83A -65(3) . . . . ?
C57 C1 C20 C78 -174.3(7) . . . . ?
C57 C1 C20 C85 5.6(11) . . . . ?
C57 C1 C42 C4 172.7(8) . . . . ?
C29 C46 C27 C70 16.0(13) . . . . ?
C29 C46 C27 C33 -168.3(9) . . . . ?
C59 C46 C27 C70 -104.5(10) . . . . ?
C59 C46 C27 C33 71.1(11) . . . . ?
C15 C56 C82 C18 -158.6(9) . . . . ?
C2 C22 C24 C16 179.0(7) . . . . ?
C2 C22 C44 C8 178.7(7) . . . . ?
C65 C46 C27 C70 137.1(9) . . . . ?
C65 C46 C27 C33 -47.3(12) . . . . ?
C33 C66 C23 C63 -2.0(13) . . . . ?
C33 C66 C23 C69 117.1(10) . . . . ?
C33 C66 C23 C9 -125.3(10) . . . . ?
C35 N5 C11 O2 10.6(14) . . . . ?
C35 N5 C11 C85 -167.7(10) . . . . ?
C35 N5 C57 O5 -6.6(15) . . . . ?
C35 N5 C57 C1 169.0(10) . . . . ?
C75 C77 C79 N3 -48.7(12) . . . . ?
C75 C77 C79 C5 178.5(9) . . . . ?
C77 C79 C5 C81 -60.3(13) . . . . ?
C79 N3 C25 O10 -8.4(13) . . . . ?
C79 N3 C25 C55 170.3(8) . . . . ?
C79 N3 C51 O7 3.2(13) . . . . ?
C79 N3 C51 C40 -177.9(8) . . . . ?
C83 C35 C21 C41 -28(4) . . . . ?
C21 C35 C83 C19 -121(4) . . . . ?
C41A C21A C35A N5 -148(3) . . . . ?
C41A C21A C35A C83A 40(5) . . . . ?
C21A C35A C83A C19A 124(4) . . . . ?
C35A N5 C11 O2 11.8(14) . . . . ?
C35A N5 C11 C85 -166.5(10) . . . . ?
C35A N5 C57 O5 -7.7(15) . . . . ?
C35A N5 C57 C1 167.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_rm_pdppb3
_audit_block_doi                 10.5517/ccdc.csd.cc2fqjb1
_database_code_depnum_ccdc_archive 'CCDC 2255973'
loop_
_audit_author_name
_audit_author_address
'Ayushi Kaushik and Subhrajyoti Bhandary'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2023-04-13 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_rm_pdppb3           
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Weakly diffracting sample (contans only light elements) having
relatively less precise data
;
_vrf_PLAT020_rm_pdppb3           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.720 Report
RESPONSE: Weakly diffracting sample (contans only light elements) having
relatively less precise data
;
_vrf_PLAT026_rm_pdppb3           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        19% Check 
RESPONSE: Limited diffraction patterns at high angles. 
Some relections were also omitted as poor
;
_vrf_PLAT084_rm_pdppb3           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.45 Report
RESPONSE: Less precise overall data from a challenging sample
;
_vrf_PLAT340_rm_pdppb3           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01639 Ang.  
RESPONSE: consequence of unresolved thermal disorder although all 
observed disorder atoms were modeled
;
_vrf_PLAT410_rm_pdppb3           
;
PROBLEM: Short Intra H...H Contact  H5A      ..H119     .       1.80 Ang.  
RESPONSE: consequence of unresolved thermal disorder although all 
observed disorder atoms were modeled
;
_vrf_PLAT910_rm_pdppb3           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: Some relections from high angles were omitted as poor
;
# end Validation Reply Form
_audit_creation_date             2022-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        PDPP
_chemical_formula_moiety         'C83 H81 N7 O4 [+ solvent]'
_chemical_formula_sum            'C83 H81 N7 O4 [+ solvent]'
_chemical_formula_weight         1240.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.447(11)
_cell_length_b                   20.612(13)
_cell_length_c                   21.648(16)
_cell_angle_alpha                84.15(3)
_cell_angle_beta                 88.97(4)
_cell_angle_gamma                71.62(3)
_cell_volume                     8191(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2801
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      18.57
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1287 before and 0.0862 after correction.
The Ratio of minimum to maximum transmission is 0.7119.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.7203
_diffrn_reflns_av_unetI/netI     0.4416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            274210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.035
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-III CMOS PHOTON2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5786
_reflns_number_total             29972
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX-III (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1886
_refine_ls_number_reflns         29972
_refine_ls_number_restraints     1981
_refine_ls_R_factor_all          0.3740
_refine_ls_R_factor_gt           0.1211
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1854P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2899
_refine_ls_wR_factor_ref         0.4542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C147-C113 \\sim C149-C113 \\sim C141-C113
 with sigma of 0.01
 C79-C155 \\sim C81-C79 \\sim C35-C137 \\sim C161-C137 \\sim C157-C137
 with sigma of 0.02
 C79-C57 \\sim C85-C25 \\sim C117-C113
 with sigma of 0.02
 C105-C121 \\sim C105-C1B
 with sigma of 0.02
 C105-C133 \\sim C105-C1A
 with sigma of 0.02
 C139-C105 \\sim C167-C105 \\sim C133-C105 \\sim C1B-C105 \\sim C1A-C105 \\sim
C121-C105
 with sigma of 0.01
 C105-C139 \\sim C105-C167
 with sigma of 0.02
 C57-C79 \\sim C57-C79A
 with sigma of 0.02
 C79-C57 \\sim C79A-C57
 with sigma of 0.02
 C155-C81 \\sim C168-C81A
 with sigma of 0.04
 C57-C165 \\sim C57-C1C
 with sigma of 0.04
 C155-C165 \\sim C168-C1C
 with sigma of 0.04
 C81-C165 \\sim C81A-C1C
 with sigma of 0.04
 C81-C79 \\sim C81A-C79A
 with sigma of 0.02
 C79-C165 \\sim C79A-C1C
 with sigma of 0.02
 C79-C165 \\sim C81A-C79A \\sim C79A-C1C \\sim C79-C155 \\sim C79A-C168 \\sim
C81-C79
 with sigma of 0.02
 C155-C79 \\sim C168-C79A
 with sigma of 0.02
 C57-C155 \\sim C57-C168
 with sigma of 0.04
 C57-C81 \\sim C57-C81A
 with sigma of 0.04
 C63-C9 \\sim C63-C9A
 with sigma of 0.04
 C63-C135 \\sim C63-C1D
 with sigma of 0.04
 C135-C75 \\sim C1D-C75A
 with sigma of 0.04
 C63-C75 \\sim C63-C75A
 with sigma of 0.04
 C135-C9 \\sim C1D-C9A
 with sigma of 0.04
 C63-C131 \\sim C63-C169
 with sigma of 0.02
 C131-C135 \\sim C169-C1D
 with sigma of 0.02
 C9-C75 \\sim C9A-C75A
 with sigma of 0.04
 C131-C9 \\sim C169-C9A
 with sigma of 0.02
 C131-C75 \\sim C169-C75A
 with sigma of 0.02
 C75-C131 \\sim C75A-C169 \\sim C9-C131 \\sim C9A-C169 \\sim C135-C131 \\sim
C169-C1D
 with sigma of 0.02
 C15-C123 \\sim C15A-C1F
 with sigma of 0.02
 C15-C69 \\sim C15A-C69A
 with sigma of 0.02
 N5-C159 \\sim N5-C1E
 with sigma of 0.04
 C123-C69 \\sim C1F-C69A
 with sigma of 0.04
 C123-C159 \\sim C1F-C1E
 with sigma of 0.02
 N5-C15 \\sim N5-C15A
 with sigma of 0.04
 C15-C159 \\sim C15A-C1E
 with sigma of 0.04
 C123-C145 \\sim C1F-C170
 with sigma of 0.04
 C69-C15 \\sim C69A-C15A \\sim C1E-C170 \\sim C159-C145
 with sigma of 0.02
 C145-C159 \\sim C170-C1E
 with sigma of 0.02
 C1F-C1E \\sim C159-C123 \\sim C1F-C15A \\sim C15-C123
 with sigma of 0.02
 N5-C123 \\sim N5-C1F
 with sigma of 0.02
 C51-C31 \\sim C51-C31A
 with sigma of 0.02
 C51-C171 \\sim C51-C125 \\sim C51-C31 \\sim C51-C31A \\sim C51-C17 \\sim
C51-C17A
 with sigma of 0.02
 C51-C125 \\sim C51-C171
 with sigma of 0.02
 C51-C17 \\sim C51-C17A
 with sigma of 0.02
 C171-C17A \\sim C17A-C31A \\sim C31A-C171
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.007 and sigma
for terminal atoms of 0.014 within 2A
4. Rigid body (RIGU) restrains
 C105, C121, C133, C139, C167, C1A, C1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C155, C81, C79, C165, C79A, C168, C81A, C1C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C131, C135, C9, C75, C169, C9A, C1D, C75A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15, C123, C69, C145, C159, C170, C1E, C15A, C69A, C1F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C51, C31, C125, C17, C31A, C17A, C171
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C167)=Sof(H16M)=Sof(H16N)=Sof(H16O)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(1)
 Sof(C121)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C133)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C139)=Sof(H13G)=Sof(H13H)=Sof(H13I)=FVAR(1)
 Sof(C79A)=Sof(C168)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C81A)=Sof(H81D)=
 Sof(H81E)=Sof(H81F)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(2)
 Sof(C155)=Sof(H15L)=Sof(H15M)=Sof(H15N)=Sof(C81)=Sof(H81A)=Sof(H81B)=
 Sof(H81C)=Sof(C79)=Sof(C165)=Sof(H16G)=Sof(H16H)=Sof(H16I)=FVAR(2)
 Sof(C169)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=
 Sof(H1DC)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(3)
 Sof(C131)=Sof(C135)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(3)
 Sof(C170)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=
 Sof(C15A)=Sof(H15O)=Sof(H15P)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C1F)=
 Sof(H1F)=1-FVAR(4)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C123)=Sof(H123)=Sof(C69)=Sof(H69A)=Sof(H69B)=
 Sof(H69C)=Sof(C145)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C159)=Sof(H15J)=
 Sof(H15K)=FVAR(4)
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C17A)=Sof(H17G)=Sof(H17H)=
 Sof(H17I)=Sof(C171)=Sof(H17J)=Sof(H17K)=Sof(H17L)=1-FVAR(5)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C125)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C17)=Sof(H17D)=Sof(H17E)=Sof(H17F)=FVAR(5)
6.a Ternary CH refined with riding coordinates:
 C55(H55), C29(H29), C119(H119), C123(H123), C1F(H1F)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C127(H12G,H12H), C73(H73A,H73B), C151(H15C,H15D), C153(H15E,
 H15F), C159(H15J,H15K), C5(H5A,H5B), C41(H41A,H41B), C1E(H1EA,H1EB), C15A(H15O,
 H15P)
6.c Me refined with riding coordinates:
 C121(H12A,H12B,H12C), C31(H31A,H31B,H31C), C125(H12D,H12E,H12F), C133(H13D,
 H13E,H13F), C135(H13A,H13B,H13C), C17(H17D,H17E,H17F), C69(H69A,H69B,H69C),
 C139(H13G,H13H,H13I), C9(H9A,H9B,H9C), C145(H14D,H14E,H14F), C37(H37A,H37B,
 H37C), C75(H75A,H75B,H75C), C155(H15L,H15M,H15N), C81(H81A,H81B,H81C),
 C165(H16G,H16H,H16I), C167(H16M,H16N,H16O), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,
 H1BC), C168(H16J,H16K,H16L), C81A(H81D,H81E,H81F), C1C(H1CA,H1CB,H1CC),
 C9A(H9AA,H9AB,H9AC), C1D(H1DA,H1DB,H1DC), C75A(H75D,H75E,H75F), C170(H17A,H17B,
 H17C), C69A(H69D,H69E,H69F), C31A(H31D,H31E,H31F), C17A(H17G,H17H,H17I),
 C171(H17J,H17K,H17L)
6.d Aromatic/amide H refined with riding coordinates:
 N8(H8), N10(H10A), N12(H12), N9(H9), C1(H1), C10(H10), C20(H20), C24(H24),
 C34(H34), C36(H36), C44(H44), C54(H54), C72(H72), C76(H76), C82(H82), C86(H86),
  C90(H90), C92(H92), C106(H106), C108(H108), C112(H112), C130(H130),
 C138(H138), C140(H140), C148(H148), C152(H152), C156(H156), C158(H158),
 C160(H160), C164(H164), C166(H166), C83(H83), C43(H43), C87(H87), C45(H45),
 C95(H95), C3(H3), C49(H49), C101(H101), C103(H103), C53(H53), C109(H109),
 C111(H111), C7(H7), C2(H2), C65(H65)
6.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C115(H11A,H11B,H11C), C61(H61A,H61B,H61C), C33(H33A,H33B,
 H33C), C67(H67A,H67B,H67C), C35(H35A,H35B,H35C), C141(H14A,H14B,H14C),
 C71(H71A,H71B,H71C), C143(H14M,H14N,H14O), C147(H14G,H14H,H14I), C149(H14J,
 H14K,H14L), C19(H19A,H19B,H19C), C77(H77A,H77B,H77C), C39(H39A,H39B,H39C),
 C157(H15G,H15H,H15I), C161(H16A,H16B,H16C), C163(H16D,H16E,H16F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.4439(4) 0.4671(3) 0.9729(3) 0.0657(19) Uani 1 1 d . U . . .
O4 O 0.1369(4) 0.8415(3) 0.7243(4) 0.082(2) Uani 1 1 d . U . . .
N1 N 0.5964(4) 0.5901(4) 0.8527(3) 0.0505(18) Uani 1 1 d . U . . .
N4 N 0.3108(4) 0.6338(4) 0.6352(4) 0.0574(19) Uani 1 1 d . U . . .
N6 N 0.8226(4) 0.5440(4) 0.8184(3) 0.0559(19) Uani 1 1 d . U . . .
N8 N 0.9692(4) 0.5294(5) 0.8293(4) 0.071(2) Uani 1 1 d . U . . .
H8 H 0.928173 0.563202 0.823213 0.085 Uiso 1 1 calc R U . . .
N10 N 0.3338(4) 0.5154(4) 0.7331(3) 0.0557(18) Uani 1 1 d . U . . .
H10A H 0.362753 0.533991 0.711331 0.067 Uiso 1 1 calc R U . . .
N12 N 0.4605(4) 0.6177(4) 0.6312(4) 0.063(2) Uani 1 1 d . U . . .
H12 H 0.430816 0.599992 0.652822 0.076 Uiso 1 1 calc R U . . .
N14 N 0.4832(4) 0.4974(4) 0.7293(4) 0.0599(19) Uani 1 1 d . U . . .
N7 N 0.1195(4) 0.5443(4) 0.6741(3) 0.0553(18) Uani 1 1 d . U . . .
N2 N 0.9309(5) 0.6780(5) 0.8528(4) 0.071(2) Uani 1 1 d . U . . .
N9 N 0.7813(4) 0.6906(4) 0.8440(4) 0.069(2) Uani 1 1 d . U . . .
H9 H 0.821917 0.660348 0.833650 0.083 Uiso 1 1 calc R U . . .
O6 O 0.4202(4) 0.9297(4) 0.5731(4) 0.089(2) Uani 1 1 d . U . . .
O8 O 0.2091(4) 0.5807(4) 0.9088(4) 0.096(3) Uani 1 1 d . U . . .
N5 N 0.3263(5) 0.5238(5) 0.9431(4) 0.0763(19) Uani 1 1 d D U . . .
O2 O -0.0142(5) 0.3857(4) 0.6181(4) 0.094(2) Uani 1 1 d . U . . .
N11 N 0.0180(6) 0.9049(5) 0.7299(4) 0.088(2) Uani 1 1 d . U . . .
O5 O -0.2544(4) 0.5012(4) 0.6342(3) 0.095(2) Uani 1 1 d . U . . .
C1 C 0.4987(5) 0.5508(5) 0.8902(4) 0.053(2) Uani 1 1 d . U . . .
H1 H 0.531581 0.516130 0.917271 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4265(5) 0.5560(5) 0.8918(4) 0.0548(19) Uani 1 1 d . U . . .
O3 O 0.6493(4) 0.8145(4) 0.6453(4) 0.102(3) Uani 1 1 d . U . . .
C6 C 0.5257(5) 0.5946(4) 0.8503(4) 0.0470(18) Uani 1 1 d . U . . .
C8 C -0.0072(5) 0.6112(5) 0.6802(4) 0.0489(19) Uani 1 1 d . U . . .
O7 O -0.1019(4) 0.9687(4) 0.7355(4) 0.104(3) Uani 1 1 d . U . . .
N3 N -0.1353(5) 0.4433(5) 0.6279(4) 0.082(2) Uani 1 1 d . U . . .
C10 C 0.7295(5) 0.5090(5) 0.7910(4) 0.060(2) Uani 1 1 d . U . . .
H10 H 0.681946 0.508805 0.781984 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4398(6) 0.6697(5) 0.5858(5) 0.062(2) Uani 1 1 d . U . . .
C14 C 0.3101(6) 0.6796(5) 0.5867(5) 0.059(2) Uani 1 1 d . U . . .
C16 C 0.4741(5) 0.6446(4) 0.8099(4) 0.0457(18) Uani 1 1 d . U . . .
C18 C 0.2168(5) 0.5903(5) 0.6853(4) 0.0531(19) Uani 1 1 d . U . . .
C20 C 0.2373(5) 0.7051(5) 0.5575(5) 0.060(2) Uani 1 1 d . U . . .
H20 H 0.222897 0.735865 0.520908 0.072 Uiso 1 1 calc R U . . .
C22 C 0.3014(5) 0.6168(5) 0.8566(4) 0.055(2) Uani 1 1 d . U . . .
C24 C 0.7918(5) 0.4555(5) 0.7866(4) 0.064(2) Uani 1 1 d . U . . .
H24 H 0.795317 0.411955 0.773428 0.077 Uiso 1 1 calc R U . . .
C26 C 0.3755(5) 0.6077(5) 0.8516(4) 0.0521(19) Uani 1 1 d . U . . .
C28 C 0.7146(6) 0.6839(5) 0.8420(5) 0.066(2) Uani 1 1 d . U . . .
C30 C 0.4277(6) 0.4216(5) 0.7935(5) 0.064(2) Uani 1 1 d . U . . .
C32 C 1.0354(6) 0.5349(6) 0.8434(5) 0.073(2) Uani 1 1 d . U . . .
C34 C 0.1024(5) 0.7243(5) 0.7063(4) 0.052(2) Uani 1 1 d . U . . .
H34 H 0.151947 0.721382 0.709172 0.062 Uiso 1 1 calc R U . . .
N13 N 0.5343(5) 0.8721(5) 0.6081(4) 0.085(2) Uani 1 1 d . U . . .
C36 C 0.6041(6) 0.4298(5) 0.7461(5) 0.068(2) Uani 1 1 d . U . . .
H36 H 0.655433 0.414854 0.743151 0.081 Uiso 1 1 calc R U . . .
C38 C 0.3573(6) 0.4595(5) 0.7776(5) 0.064(2) Uani 1 1 d . U . . .
C40 C 0.0848(5) 0.6651(5) 0.6946(4) 0.0513(19) Uani 1 1 d . U . . .
C42 C 0.8498(6) 0.4766(5) 0.8053(5) 0.062(2) Uani 1 1 d . U . . .
C44 C 0.3056(6) 0.8130(5) 0.5060(5) 0.065(2) Uani 1 1 d . U . . .
H44 H 0.278606 0.825166 0.542367 0.078 Uiso 1 1 calc R U . . .
C46 C 0.2593(5) 0.5382(5) 0.7274(5) 0.057(2) Uani 1 1 d . U . . .
C48 C 0.7481(5) 0.5665(5) 0.8116(4) 0.055(2) Uani 1 1 d . U . . .
C50 C 0.2414(5) 0.6321(5) 0.6409(5) 0.057(2) Uani 1 1 d . U . . .
C52 C 0.9025(6) 0.7471(6) 0.8654(5) 0.071(2) Uani 1 1 d . U . . .
C54 C 0.5052(5) 0.6842(5) 0.5646(5) 0.064(2) Uani 1 1 d . U . . .
H54 H 0.507851 0.719181 0.533350 0.077 Uiso 1 1 calc R U . . .
C56 C 0.3753(5) 0.7498(5) 0.7290(4) 0.0523(19) Uani 1 1 d . U . . .
C58 C 0.5355(6) 0.5958(5) 0.6393(5) 0.065(2) Uani 1 1 d . U . . .
C60 C 0.3988(5) 0.6521(5) 0.8107(4) 0.0500(19) Uani 1 1 d . U . . .
C62 C 0.4311(6) 0.8386(5) 0.6498(5) 0.061(2) Uani 1 1 d . U . . .
C64 C 0.5735(5) 0.6858(5) 0.7721(4) 0.0504(19) Uani 1 1 d . U . . .
C66 C 0.1363(5) 0.5992(5) 0.6856(4) 0.0542(19) Uani 1 1 d . U . . .
C68 C 0.9235(6) 0.4360(5) 0.8090(5) 0.069(2) Uani 1 1 d . U . . .
C70 C 0.4513(5) 0.7422(4) 0.7288(4) 0.0497(19) Uani 1 1 d . U . . .
C72 C 0.1956(6) 0.6761(5) 0.5932(4) 0.059(2) Uani 1 1 d . U . . .
H72 H 0.145254 0.683601 0.587586 0.071 Uiso 1 1 calc R U . . .
C74 C 0.6189(5) 0.6342(5) 0.8170(5) 0.0540(19) Uani 1 1 d . U . . .
C76 C 0.3576(5) 0.8458(5) 0.6507(5) 0.063(2) Uani 1 1 d . U . . .
H76 H 0.325419 0.881069 0.623722 0.076 Uiso 1 1 calc R U . . .
C78 C -0.0433(5) 0.7312(5) 0.7013(4) 0.055(2) Uani 1 1 d . U . . .
C80 C 0.4011(6) 0.5113(6) 0.9393(5) 0.063(2) Uani 1 1 d . U . . .
C82 C 0.2770(5) 0.7098(5) 0.7780(4) 0.057(2) Uani 1 1 d . U . . .
H82 H 0.242196 0.744675 0.752627 0.068 Uiso 1 1 calc R U . . .
C84 C -0.0771(6) 0.8533(6) 0.7172(5) 0.068(2) Uani 1 1 d . U . . .
C86 C 0.3302(5) 0.8034(5) 0.6896(4) 0.061(2) Uani 1 1 d . U . . .
H86 H 0.279423 0.810658 0.689567 0.074 Uiso 1 1 calc R U . . .
C88 C 0.6974(5) 0.6284(5) 0.8233(4) 0.0552(19) Uani 1 1 d . U . . .
C90 C 0.5614(6) 0.6392(5) 0.5973(5) 0.068(2) Uani 1 1 d . U . . .
H90 H 0.610689 0.637060 0.592817 0.081 Uiso 1 1 calc R U . . .
C92 C 0.2542(5) 0.6659(5) 0.8202(4) 0.056(2) Uani 1 1 d . U . . .
H92 H 0.203971 0.671062 0.823167 0.067 Uiso 1 1 calc R U . . .
C94 C 0.3501(5) 0.7037(5) 0.7723(4) 0.0503(19) Uani 1 1 d . U . . .
C96 C 0.3592(6) 0.7489(5) 0.5064(5) 0.064(2) Uani 1 1 d . U . . .
C98 C -0.1721(6) 0.5592(6) 0.6563(4) 0.064(2) Uani 1 1 d . U . . .
C100 C -0.1016(5) 0.5581(5) 0.6618(4) 0.057(2) Uani 1 1 d . U . . .
C102 C 0.9795(6) 0.4607(6) 0.8264(5) 0.071(2) Uani 1 1 d . U . . .
C104 C 0.5008(5) 0.6909(4) 0.7699(4) 0.0466(18) Uani 1 1 d . U . . .
C106 C 0.5645(5) 0.3982(5) 0.7774(5) 0.065(2) Uani 1 1 d . U . . .
H106 H 0.582110 0.355479 0.802193 0.078 Uiso 1 1 calc R U . . .
C108 C 0.3974(6) 0.7315(5) 0.4530(5) 0.073(2) Uani 1 1 d . U . . .
H108 H 0.431798 0.687050 0.452392 0.088 Uiso 1 1 calc R U . . .
C110 C -0.1387(5) 0.6777(5) 0.6842(4) 0.058(2) Uani 1 1 d . U . . .
C112 C 0.4070(6) 0.3090(5) 0.8229(5) 0.077(3) Uani 1 1 d . U . . .
H112 H 0.377071 0.317198 0.786841 0.093 Uiso 1 1 calc R U . . .
C114 C -0.0237(5) 0.7906(5) 0.7105(4) 0.059(2) Uani 1 1 d . U . . .
C116 C 0.0469(5) 0.5484(5) 0.6719(4) 0.054(2) Uani 1 1 d . U . . .
C118 C 0.7744(6) 0.7538(6) 0.8653(5) 0.070(2) Uani 1 1 d . U . . .
C120 C 0.0114(5) 0.6693(5) 0.6932(4) 0.0489(19) Uani 1 1 d . U . . .
C122 C 0.4412(6) 0.3565(6) 0.8351(5) 0.073(2) Uani 1 1 d . U . . .
C124 C 0.2740(6) 0.5729(6) 0.9042(5) 0.072(2) Uani 1 1 d . U . . .
C126 C 0.5536(5) 0.7778(5) 0.6904(5) 0.061(2) Uani 1 1 d . U . . .
C128 C -0.1192(5) 0.7366(5) 0.6962(4) 0.060(2) Uani 1 1 d . U . . .
C130 C 0.2900(5) 0.4498(5) 0.8012(5) 0.066(2) Uani 1 1 d . U . . .
H130 H 0.286741 0.415067 0.832500 0.079 Uiso 1 1 calc R U . . .
C132 C 0.4882(6) 0.4392(5) 0.7682(5) 0.062(2) Uani 1 1 d . U . . .
C134 C 0.4782(5) 0.7868(5) 0.6896(4) 0.057(2) Uani 1 1 d . U . . .
C136 C -0.0434(6) 0.4954(5) 0.6520(4) 0.059(2) Uani 1 1 d . U . . .
C138 C 0.3324(6) 0.8407(5) 0.4008(5) 0.076(2) Uani 1 1 d . U . . .
H138 H 0.323280 0.872069 0.364298 0.092 Uiso 1 1 calc R U . . .
C140 C 0.6626(6) 0.7443(5) 0.8618(5) 0.070(2) Uani 1 1 d . U . . .
H140 H 0.611707 0.752836 0.864463 0.084 Uiso 1 1 calc R U . . .
C142 C -0.0828(5) 0.6156(5) 0.6760(4) 0.0530(19) Uani 1 1 d . U . . .
C144 C 0.0523(6) 0.7834(5) 0.7133(4) 0.061(2) Uani 1 1 d . U . . .
C146 C 0.5531(6) 0.4936(5) 0.7162(5) 0.067(2) Uani 1 1 d . U . . .
C148 C 1.0530(6) 0.5928(6) 0.8528(5) 0.075(2) Uani 1 1 d . U . . .
H148 H 1.103061 0.586845 0.858561 0.090 Uiso 1 1 calc R U . . .
C150 C 0.0747(7) 0.8446(6) 0.7217(5) 0.074(2) Uani 1 1 d . U . . .
C152 C 0.2345(6) 0.4969(5) 0.7721(5) 0.068(2) Uani 1 1 d . U . . .
H152 H 0.184948 0.502078 0.780265 0.081 Uiso 1 1 calc R U . . .
C154 C -0.0608(7) 0.4358(6) 0.6318(5) 0.069(2) Uani 1 1 d . U . . .
C156 C 0.9982(6) 0.3299(6) 0.7659(6) 0.092(3) Uani 1 1 d . U . . .
H156 H 1.024190 0.356875 0.744182 0.110 Uiso 1 1 calc R U . . .
C158 C 0.5774(6) 0.5399(5) 0.6764(5) 0.068(2) Uani 1 1 d . U . . .
H158 H 0.628320 0.531580 0.675101 0.082 Uiso 1 1 calc R U . . .
C160 C 0.9637(6) 0.7710(6) 0.8739(5) 0.075(2) Uani 1 1 d . U . . .
H160 H 0.961455 0.816313 0.881167 0.090 Uiso 1 1 calc R U . . .
C162 C 0.3691(6) 0.6994(5) 0.5623(5) 0.061(2) Uani 1 1 d . U . . .
C164 C -0.1703(6) 0.8013(5) 0.7021(4) 0.068(2) Uani 1 1 d . U . . .
H164 H -0.220521 0.807107 0.698488 0.082 Uiso 1 1 calc R U . . .
C166 C -0.2255(6) 0.6195(6) 0.6640(5) 0.070(2) Uani 1 1 d . U . . .
H166 H -0.274525 0.620652 0.660703 0.083 Uiso 1 1 calc R U . . .
C83 C 1.0880(6) 0.4660(6) 0.8507(5) 0.081(3) Uani 1 1 d . U . . .
H83 H 1.137806 0.454901 0.861409 0.097 Uiso 1 1 calc R U . . .
C21 C -0.1914(7) 0.5011(7) 0.6399(5) 0.075(2) Uani 1 1 d . U . . .
C85 C 0.3866(6) 0.7774(6) 0.4006(5) 0.077(2) Uani 1 1 d D U . . .
C43 C 0.5985(5) 0.7298(5) 0.7312(4) 0.058(2) Uani 1 1 d . U . . .
H43 H 0.648497 0.725953 0.732057 0.069 Uiso 1 1 calc R U . . .
C87 C 1.0544(6) 0.4220(6) 0.8400(5) 0.078(3) Uani 1 1 d . U . . .
H87 H 1.075505 0.373567 0.840982 0.094 Uiso 1 1 calc R U . . .
C11 C 0.2917(6) 0.8588(5) 0.4528(5) 0.073(2) Uani 1 1 d . U . . .
C89 C 0.9410(6) 0.3610(6) 0.8026(6) 0.083(2) Uani 1 1 d . U . . .
C45 C -0.1478(6) 0.8573(6) 0.7132(5) 0.069(2) Uani 1 1 d . U . . .
H45 H -0.183742 0.899955 0.718122 0.083 Uiso 1 1 calc R U . . .
C91 C 0.8303(6) 0.7815(6) 0.8726(5) 0.075(2) Uani 1 1 d . U . . .
C23 C 0.4164(7) 0.2494(6) 0.8631(6) 0.089(2) Uani 1 1 d . U . . .
C93 C 0.5842(6) 0.8221(6) 0.6468(5) 0.076(2) Uani 1 1 d . U . . .
C47 C 0.4603(7) 0.8824(6) 0.6092(6) 0.075(2) Uani 1 1 d . U . . .
C95 C 0.0280(5) 0.4920(5) 0.6570(4) 0.059(2) Uani 1 1 d . U . . .
H95 H 0.064948 0.450529 0.650300 0.071 Uiso 1 1 calc R U . . .
C3 C 0.4862(6) 0.3444(6) 0.8869(5) 0.084(3) Uani 1 1 d . U . . .
H3 H 0.508450 0.377522 0.895547 0.101 Uiso 1 1 calc R U . . .
C97 C 1.0057(6) 0.6592(7) 0.8548(5) 0.075(2) Uani 1 1 d . U . . .
C49 C -0.2120(6) 0.6786(6) 0.6762(5) 0.069(2) Uani 1 1 d . U . . .
H49 H -0.250997 0.719703 0.679297 0.083 Uiso 1 1 calc R U . . .
C99 C 0.8080(7) 0.8532(7) 0.8909(6) 0.086(2) Uani 1 1 d . U . . .
C25 C 0.4297(7) 0.7583(6) 0.3410(5) 0.086(3) Uani 1 1 d D U . . .
C101 C 0.6988(6) 0.7866(6) 0.8760(5) 0.075(2) Uani 1 1 d . U . . .
H101 H 0.678105 0.830478 0.890510 0.090 Uiso 1 1 calc R U . . .
C51 C 0.5490(7) 0.2700(6) 0.9840(6) 0.100(3) Uani 1 1 d D U . . .
C103 C 1.0262(7) 0.7162(6) 0.8694(5) 0.083(3) Uani 1 1 d . U . . .
H103 H 1.074410 0.716614 0.875072 0.100 Uiso 1 1 calc R U . . .
C13 C 0.4989(7) 0.2837(6) 0.9263(6) 0.091(3) Uani 1 1 d . U . . .
C105 C 0.2300(6) 0.9280(6) 0.4536(4) 0.083(2) Uani 1 1 d D U . . .
C53 C 0.9023(6) 0.3232(6) 0.8339(6) 0.093(3) Uani 1 1 d . U . . .
H53 H 0.864866 0.345178 0.860702 0.112 Uiso 1 1 calc R U . . .
C107 C -0.0563(7) 0.9114(7) 0.7272(6) 0.084(3) Uani 1 1 d . U . . .
C27 C 0.4841(7) 0.6864(6) 0.3478(5) 0.104(4) Uani 1 1 d . U . . .
H27A H 0.515872 0.681318 0.383794 0.157 Uiso 1 1 calc R U . . .
H27B H 0.513296 0.679007 0.310225 0.157 Uiso 1 1 calc R U . . .
H27C H 0.458204 0.652476 0.353700 0.157 Uiso 1 1 calc R U . . .
C109 C 0.8350(7) 0.8680(7) 0.9459(6) 0.104(3) Uani 1 1 d . U . . .
H109 H 0.867935 0.832481 0.972215 0.124 Uiso 1 1 calc R U . . .
C55 C -0.1514(7) 0.3837(7) 0.6021(6) 0.107(3) Uani 1 1 d . U . . .
H55 H -0.102960 0.353289 0.590173 0.128 Uiso 1 1 calc R U . . .
C111 C 0.7604(7) 0.9072(7) 0.8541(6) 0.095(3) Uani 1 1 d . U . . .
H111 H 0.742809 0.897399 0.816609 0.114 Uiso 1 1 calc R U . . .
C7 C 0.4620(6) 0.2388(6) 0.9143(6) 0.090(3) Uani 1 1 d . U . . .
H7 H 0.468094 0.198873 0.942473 0.107 Uiso 1 1 calc R U . . .
C113 C 1.0824(7) 0.2212(6) 0.7201(6) 0.120(3) Uani 1 1 d D U . . .
C57 C 0.8119(8) 0.9378(8) 0.9619(7) 0.115(3) Uani 1 1 d D U . . .
C115 C 0.3753(7) 0.7625(6) 0.2888(5) 0.109(4) Uani 1 1 d . U . . .
H11A H 0.349541 0.729097 0.299931 0.164 Uiso 1 1 calc R U . . .
H11B H 0.401278 0.752057 0.250012 0.164 Uiso 1 1 calc R U . . .
H11C H 0.340346 0.808864 0.283304 0.164 Uiso 1 1 calc R U . . .
C29 C 0.5593(8) 0.9206(8) 0.5632(7) 0.122(3) Uani 1 1 d . U . . .
H29 H 0.514251 0.954508 0.543842 0.147 Uiso 1 1 calc R U . . .
C117 C 1.0188(7) 0.2588(6) 0.7600(6) 0.107(3) Uani 1 1 d D U . . .
C59 C 0.3757(8) 0.2004(7) 0.8511(7) 0.106(3) Uani 1 1 d . U . . .
C119 C 0.0388(9) 0.9669(7) 0.7400(7) 0.123(3) Uani 1 1 d . U . . .
H119 H 0.091626 0.942442 0.735554 0.147 Uiso 1 1 calc R U . . .
C15 C 0.2483(16) 0.5248(15) 1.0393(12) 0.095(3) Uani 0.470(14) 1 d D U P A 1
H15A H 0.196706 0.540521 1.026107 0.114 Uiso 0.470(14) 1 calc R U P A 1
H15B H 0.253117 0.491524 1.076549 0.114 Uiso 0.470(14) 1 calc R U P A 1
C121 C 0.2346(9) 0.9685(7) 0.5100(6) 0.079(3) Uani 0.730(9) 1 d D U P B 1
H12A H 0.194129 1.011549 0.507591 0.118 Uiso 0.730(9) 1 calc R U P B 1
H12B H 0.232114 0.940567 0.548890 0.118 Uiso 0.730(9) 1 calc R U P B 1
H12C H 0.280518 0.978872 0.508839 0.118 Uiso 0.730(9) 1 calc R U P B 1
C61 C 0.4670(7) 0.8097(6) 0.3214(5) 0.102(4) Uani 1 1 d . U . . .
H61A H 0.431569 0.855861 0.317609 0.153 Uiso 1 1 calc R U . . .
H61B H 0.489985 0.800038 0.281282 0.153 Uiso 1 1 calc R U . . .
H61C H 0.504043 0.806991 0.352560 0.153 Uiso 1 1 calc R U . . .
C123 C 0.2905(17) 0.4878(12) 0.9899(10) 0.092(3) Uani 0.470(14) 1 d D U P A 1
H123 H 0.334317 0.459234 1.014955 0.111 Uiso 0.470(14) 1 calc R U P A 1
C31 C 0.6079(9) 0.2017(7) 0.9826(8) 0.105(4) Uani 0.809(14) 1 d D U P C 1
H31A H 0.636253 0.202568 0.944865 0.157 Uiso 0.809(14) 1 calc R U P C 1
H31B H 0.639693 0.193417 1.019163 0.157 Uiso 0.809(14) 1 calc R U P C 1
H31C H 0.585872 0.164986 0.983008 0.157 Uiso 0.809(14) 1 calc R U P C 1
C125 C 0.5872(9) 0.3256(8) 0.9851(7) 0.103(4) Uani 0.809(14) 1 d D U P C 1
H12D H 0.550584 0.370839 0.986038 0.154 Uiso 0.809(14) 1 calc R U P C 1
H12E H 0.618437 0.315502 1.022209 0.154 Uiso 0.809(14) 1 calc R U P C 1
H12F H 0.616580 0.325652 0.947906 0.154 Uiso 0.809(14) 1 calc R U P C 1
C63 C 0.9160(7) 0.2529(6) 0.8277(7) 0.107(3) Uani 1 1 d D U . . .
C127 C -0.1760(8) 0.3404(7) 0.6533(6) 0.117(3) Uani 1 1 d . U . . .
H12G H -0.223435 0.368009 0.668570 0.140 Uiso 1 1 calc R U . . .
H12H H -0.140819 0.328628 0.688392 0.140 Uiso 1 1 calc R U . . .
C2 C 0.7684(8) 0.9844(8) 0.9226(7) 0.114(3) Uani 1 1 d . U . . .
H2 H 0.757622 1.030300 0.932612 0.137 Uiso 1 1 calc R U . . .
C129 C 0.7359(8) 0.9773(8) 0.8694(7) 0.113(3) Uani 1 1 d . U . . .
C65 C 0.9771(7) 0.2207(6) 0.7879(6) 0.113(3) Uani 1 1 d . U . . .
H65 H 0.987957 0.173645 0.781375 0.135 Uiso 1 1 calc R U . . .
C131 C 0.8860(17) 0.2179(13) 0.8853(13) 0.107(4) Uani 0.286(14) 1 d D U P D 1
C33 C 0.4316(7) 0.1300(6) 0.8445(7) 0.124(4) Uani 1 1 d . U . . .
H33A H 0.407153 0.098994 0.830662 0.185 Uiso 1 1 calc R U . . .
H33B H 0.455749 0.110860 0.884625 0.185 Uiso 1 1 calc R U . . .
H33C H 0.467691 0.135241 0.813799 0.185 Uiso 1 1 calc R U . . .
C133 C 0.2210(9) 0.9769(7) 0.3924(6) 0.086(4) Uani 0.730(9) 1 d D U P B 1
H13D H 0.181078 1.019258 0.396698 0.129 Uiso 0.730(9) 1 calc R U P B 1
H13E H 0.265983 0.988077 0.384329 0.129 Uiso 0.730(9) 1 calc R U P B 1
H13F H 0.210451 0.954232 0.357820 0.129 Uiso 0.730(9) 1 calc R U P B 1
C67 C -0.1833(7) 0.2741(7) 0.6330(6) 0.128(4) Uani 1 1 d . U . . .
H67A H -0.230469 0.283907 0.612471 0.191 Uiso 1 1 calc R U . . .
H67B H -0.179485 0.240806 0.669497 0.191 Uiso 1 1 calc R U . . .
H67C H -0.144580 0.255140 0.604067 0.191 Uiso 1 1 calc R U . . .
C135 C 0.895(2) 0.2417(19) 0.9495(13) 0.105(6) Uani 0.286(14) 1 d D U P D 1
H13A H 0.875535 0.291963 0.947224 0.157 Uiso 0.286(14) 1 calc R U P D 1
H13B H 0.868712 0.221443 0.980776 0.157 Uiso 0.286(14) 1 calc R U P D 1
H13C H 0.946560 0.226892 0.961055 0.157 Uiso 0.286(14) 1 calc R U P D 1
C17 C 0.4991(9) 0.2781(8) 1.0400(6) 0.103(4) Uani 0.809(14) 1 d D U P C 1
H17D H 0.463291 0.324095 1.035768 0.155 Uiso 0.809(14) 1 calc R U P C 1
H17E H 0.474020 0.243458 1.041924 0.155 Uiso 0.809(14) 1 calc R U P C 1
H17F H 0.527841 0.271889 1.078079 0.155 Uiso 0.809(14) 1 calc R U P C 1
C137 C 0.6799(9) 1.0294(8) 0.8255(7) 0.133(3) Uani 1 1 d D U . . .
C69 C 0.2637(18) 0.5783(15) 1.0563(15) 0.097(4) Uani 0.470(14) 1 d D U P A 1
H69A H 0.231148 0.597681 1.089504 0.146 Uiso 0.470(14) 1 calc R U P A 1
H69B H 0.313984 0.563850 1.071320 0.146 Uiso 0.470(14) 1 calc R U P A 1
H69C H 0.257286 0.613097 1.020621 0.146 Uiso 0.470(14) 1 calc R U P A 1
C139 C 0.1558(7) 0.9129(8) 0.4648(8) 0.089(3) Uani 0.730(9) 1 d D U P B 1
H13G H 0.116375 0.956398 0.465352 0.134 Uiso 0.730(9) 1 calc R U P B 1
H13H H 0.146851 0.887762 0.431388 0.134 Uiso 0.730(9) 1 calc R U P B 1
H13I H 0.158109 0.885145 0.504757 0.134 Uiso 0.730(9) 1 calc R U P B 1
C35 C 0.6448(8) 1.0944(7) 0.8558(7) 0.150(5) Uani 1 1 d D U . . .
H35A H 0.625942 1.082907 0.896292 0.225 Uiso 1 1 calc R U . . .
H35B H 0.604983 1.124884 0.829297 0.225 Uiso 1 1 calc R U . . .
H35C H 0.680837 1.117613 0.861519 0.225 Uiso 1 1 calc R U . . .
C141 C 1.0511(7) 0.2023(6) 0.6633(7) 0.132(5) Uani 1 1 d D U . . .
H14A H 1.017559 0.176818 0.676481 0.198 Uiso 1 1 calc R U . . .
H14B H 1.090448 0.173571 0.639617 0.198 Uiso 1 1 calc R U . . .
H14C H 1.025016 0.244235 0.637065 0.198 Uiso 1 1 calc R U . . .
C71 C 0.3302(7) 0.2200(6) 0.7917(7) 0.132(5) Uani 1 1 d . U . . .
H71A H 0.361257 0.223385 0.756196 0.198 Uiso 1 1 calc R U . . .
H71B H 0.292689 0.264469 0.794158 0.198 Uiso 1 1 calc R U . . .
H71C H 0.307168 0.184882 0.786453 0.198 Uiso 1 1 calc R U . . .
C143 C -0.1591(9) 0.4491(9) 0.4919(7) 0.164(5) Uani 1 1 d . U . . .
H14M H -0.171962 0.443844 0.449518 0.246 Uiso 1 1 calc R U . . .
H14N H -0.106356 0.430648 0.497711 0.246 Uiso 1 1 calc R U . . .
H14O H -0.175519 0.497952 0.498466 0.246 Uiso 1 1 calc R U . . .
C9 C 0.8044(16) 0.240(2) 0.865(2) 0.106(5) Uani 0.286(14) 1 d D U P D 1
H9A H 0.783841 0.289848 0.862472 0.159 Uiso 0.286(14) 1 calc R U P D 1
H9B H 0.800275 0.223722 0.824958 0.159 Uiso 0.286(14) 1 calc R U P D 1
H9C H 0.778013 0.219116 0.896411 0.159 Uiso 0.286(14) 1 calc R U P D 1
C145 C 0.3207(14) 0.3720(12) 0.9653(12) 0.097(5) Uani 0.470(14) 1 d D U P A 1
H14D H 0.301737 0.340001 0.945972 0.145 Uiso 0.470(14) 1 calc R U P A 1
H14E H 0.363744 0.376012 0.943018 0.145 Uiso 0.470(14) 1 calc R U P A 1
H14F H 0.333778 0.354733 1.008750 0.145 Uiso 0.470(14) 1 calc R U P A 1
C73 C -0.1948(9) 0.4108(8) 0.5375(7) 0.137(4) Uani 1 1 d . U . . .
H73A H -0.200308 0.370995 0.518505 0.165 Uiso 1 1 calc R U . . .
H73B H -0.243923 0.441316 0.545903 0.165 Uiso 1 1 calc R U . . .
C147 C 1.1259(7) 0.2683(7) 0.6970(7) 0.134(5) Uani 1 1 d D U . . .
H14G H 1.094960 0.307735 0.670518 0.201 Uiso 1 1 calc R U . . .
H14H H 1.167148 0.242991 0.673052 0.201 Uiso 1 1 calc R U . . .
H14I H 1.143706 0.284577 0.732582 0.201 Uiso 1 1 calc R U . . .
C37 C 0.0397(9) 1.0005(8) 0.6245(7) 0.151(5) Uani 1 1 d . U . . .
H37A H 0.035844 1.043002 0.597985 0.226 Uiso 1 1 calc R U . . .
H37B H 0.086204 0.965871 0.617490 0.226 Uiso 1 1 calc R U . . .
H37C H 0.000018 0.983433 0.614413 0.226 Uiso 1 1 calc R U . . .
C149 C 1.1317(7) 0.1576(7) 0.7584(7) 0.146(5) Uani 1 1 d D U . . .
H14J H 1.158069 0.171903 0.789789 0.219 Uiso 1 1 calc R U . . .
H14K H 1.166331 0.128960 0.731009 0.219 Uiso 1 1 calc R U . . .
H14L H 1.102232 0.131207 0.778971 0.219 Uiso 1 1 calc R U . . .
C75 C 0.917(2) 0.1384(13) 0.890(2) 0.109(5) Uani 0.286(14) 1 d D U P D 1
H75A H 0.911539 0.122842 0.849172 0.164 Uiso 0.286(14) 1 calc R U P D 1
H75B H 0.968515 0.123751 0.901250 0.164 Uiso 0.286(14) 1 calc R U P D 1
H75C H 0.890667 0.118302 0.920971 0.164 Uiso 0.286(14) 1 calc R U P D 1
C151 C 0.5952(9) 0.9601(8) 0.5935(8) 0.144(4) Uani 1 1 d . U . . .
H15C H 0.601397 0.996428 0.562421 0.173 Uiso 1 1 calc R U . . .
H15D H 0.644190 0.929488 0.606452 0.173 Uiso 1 1 calc R U . . .
C19 C 0.0461(9) 0.9296(8) 0.8556(7) 0.162(5) Uani 1 1 d . U . . .
H19A H 0.061113 0.881785 0.845684 0.242 Uiso 1 1 calc R U . . .
H19B H -0.002673 0.941537 0.872901 0.242 Uiso 1 1 calc R U . . .
H19C H 0.080108 0.934875 0.886100 0.242 Uiso 1 1 calc R U . . .
C153 C 0.6014(9) 0.8850(8) 0.5109(8) 0.142(4) Uani 1 1 d . U . . .
H15E H 0.611214 0.919790 0.480099 0.170 Uiso 1 1 calc R U . . .
H15F H 0.648702 0.853575 0.527368 0.170 Uiso 1 1 calc R U . . .
C77 C 0.3304(8) 0.1922(7) 0.9076(7) 0.145(5) Uani 1 1 d . U . . .
H77A H 0.295059 0.170021 0.896899 0.218 Uiso 1 1 calc R U . . .
H77B H 0.304793 0.237519 0.920992 0.218 Uiso 1 1 calc R U . . .
H77C H 0.362116 0.163777 0.941450 0.218 Uiso 1 1 calc R U . . .
C39 C 0.5603(9) 0.9925(7) 0.6471(8) 0.150(5) Uani 1 1 d . U . . .
H39A H 0.510137 1.019838 0.636338 0.225 Uiso 1 1 calc R U . . .
H39B H 0.586530 1.022398 0.660286 0.225 Uiso 1 1 calc R U . . .
H39C H 0.560834 0.957031 0.681115 0.225 Uiso 1 1 calc R U . . .
C157 C 0.7117(9) 1.0364(8) 0.7645(7) 0.171(6) Uani 1 1 d D U . . .
H15G H 0.753439 1.052669 0.768481 0.256 Uiso 1 1 calc R U . . .
H15H H 0.675428 1.069470 0.736399 0.256 Uiso 1 1 calc R U . . .
H15I H 0.727430 0.991665 0.747807 0.256 Uiso 1 1 calc R U . . .
C159 C 0.2718(14) 0.4315(11) 0.9627(13) 0.096(3) Uani 0.470(14) 1 d D U P A 1
H15J H 0.228330 0.425768 0.984000 0.115 Uiso 0.470(14) 1 calc R U P A 1
H15K H 0.258170 0.446958 0.918543 0.115 Uiso 0.470(14) 1 calc R U P A 1
C5 C 0.0459(10) 0.9721(8) 0.8027(8) 0.153(4) Uani 1 1 d . U . . .
H5A H 0.092102 0.982451 0.805536 0.184 Uiso 1 1 calc R U . . .
H5B H 0.007499 1.015322 0.809887 0.184 Uiso 1 1 calc R U . . .
C161 C 0.6131(9) 1.0066(8) 0.8110(8) 0.180(6) Uani 1 1 d D U . . .
H16A H 0.629137 0.964692 0.789780 0.270 Uiso 1 1 calc R U . . .
H16B H 0.578590 1.043205 0.784192 0.270 Uiso 1 1 calc R U . . .
H16C H 0.589502 0.997640 0.849862 0.270 Uiso 1 1 calc R U . . .
C163 C 0.5657(10) 0.8470(9) 0.4807(8) 0.175(6) Uani 1 1 d . U . . .
H16D H 0.581986 0.843939 0.437691 0.263 Uiso 1 1 calc R U . . .
H16E H 0.513266 0.869981 0.481063 0.263 Uiso 1 1 calc R U . . .
H16F H 0.577037 0.800665 0.502388 0.263 Uiso 1 1 calc R U . . .
C41 C 0.0356(10) 1.0132(8) 0.6850(8) 0.148(4) Uani 1 1 d . U . . .
H41A H -0.010486 1.050910 0.687858 0.177 Uiso 1 1 calc R U . . .
H41B H 0.074583 1.033576 0.690895 0.177 Uiso 1 1 calc R U . . .
C155 C 0.8213(15) 0.9245(13) 1.0730(10) 0.133(4) Uani 0.557(10) 1 d D U P E 1
H15L H 0.843011 0.875197 1.069546 0.200 Uiso 0.557(10) 1 calc R U P E 1
H15M H 0.839559 0.936293 1.110785 0.200 Uiso 0.557(10) 1 calc R U P E 1
H15N H 0.768457 0.935906 1.074928 0.200 Uiso 0.557(10) 1 calc R U P E 1
C81 C 0.8074(13) 1.0424(10) 1.0216(11) 0.128(5) Uani 0.557(10) 1 d D U P E 1
H81A H 0.820330 1.068274 0.985170 0.192 Uiso 0.557(10) 1 calc R U P E 1
H81B H 0.754535 1.053941 1.023433 0.192 Uiso 0.557(10) 1 calc R U P E 1
H81C H 0.825638 1.054327 1.059290 0.192 Uiso 0.557(10) 1 calc R U P E 1
C79 C 0.8412(12) 0.9651(10) 1.0165(9) 0.125(3) Uani 0.557(10) 1 d D U P E 1
C165 C 0.9245(12) 0.9381(13) 1.0208(14) 0.129(4) Uani 0.557(10) 1 d D U P E 1
H16G H 0.944711 0.960581 0.986374 0.194 Uiso 0.557(10) 1 calc R U P E 1
H16H H 0.940615 0.948138 1.060347 0.194 Uiso 0.557(10) 1 calc R U P E 1
H16I H 0.941094 0.888312 1.018512 0.194 Uiso 0.557(10) 1 calc R U P E 1
C167 C 0.181(2) 0.928(2) 0.3967(14) 0.086(4) Uani 0.270(9) 1 d D U P B 2
H16M H 0.139607 0.970505 0.393052 0.129 Uiso 0.270(9) 1 calc R U P B 2
H16N H 0.209285 0.925646 0.358614 0.129 Uiso 0.270(9) 1 calc R U P B 2
H16O H 0.163296 0.888384 0.402897 0.129 Uiso 0.270(9) 1 calc R U P B 2
C1A C 0.2749(19) 0.9789(16) 0.439(2) 0.083(4) Uani 0.270(9) 1 d D U P B 2
H1AA H 0.242438 1.026316 0.437327 0.125 Uiso 0.270(9) 1 calc R U P B 2
H1AB H 0.312182 0.970819 0.470804 0.125 Uiso 0.270(9) 1 calc R U P B 2
H1AC H 0.297946 0.971323 0.398147 0.125 Uiso 0.270(9) 1 calc R U P B 2
C1B C 0.188(2) 0.951(2) 0.5142(12) 0.085(4) Uani 0.270(9) 1 d D U P B 2
H1BA H 0.151542 0.996206 0.504760 0.127 Uiso 0.270(9) 1 calc R U P B 2
H1BB H 0.164677 0.917526 0.530241 0.127 Uiso 0.270(9) 1 calc R U P B 2
H1BC H 0.222535 0.954520 0.545442 0.127 Uiso 0.270(9) 1 calc R U P B 2
C79A C 0.8555(12) 0.9325(13) 1.0248(9) 0.125(3) Uani 0.443(10) 1 d D U P E 2
C168 C 0.7934(15) 0.9670(17) 1.0673(12) 0.132(5) Uani 0.443(10) 1 d D U P E 2
H16J H 0.764747 1.011869 1.046884 0.198 Uiso 0.443(10) 1 calc R U P E 2
H16K H 0.762301 0.937919 1.075474 0.198 Uiso 0.443(10) 1 calc R U P E 2
H16L H 0.813535 0.973314 1.106586 0.198 Uiso 0.443(10) 1 calc R U P E 2
C81A C 0.9084(17) 0.9731(17) 1.0069(16) 0.131(5) Uani 0.443(10) 1 d D U P E 2
H81D H 0.882384 1.016571 0.982747 0.197 Uiso 0.443(10) 1 calc R U P E 2
H81E H 0.928944 0.982634 1.044708 0.197 Uiso 0.443(10) 1 calc R U P E 2
H81F H 0.947466 0.945998 0.982027 0.197 Uiso 0.443(10) 1 calc R U P E 2
C1C C 0.8944(16) 0.8643(12) 1.0627(12) 0.125(5) Uani 0.443(10) 1 d D U P E 2
H1CA H 0.935556 0.837955 1.039279 0.187 Uiso 0.443(10) 1 calc R U P E 2
H1CB H 0.911869 0.873241 1.102140 0.187 Uiso 0.443(10) 1 calc R U P E 2
H1CC H 0.860635 0.837846 1.071029 0.187 Uiso 0.443(10) 1 calc R U P E 2
C169 C 0.8639(8) 0.2127(7) 0.8520(9) 0.107(3) Uani 0.714(14) 1 d D U P D 2
C9A C 0.7879(8) 0.2475(8) 0.8223(10) 0.106(4) Uani 0.714(14) 1 d D U P D 2
H9AA H 0.770256 0.295633 0.831137 0.158 Uiso 0.714(14) 1 calc R U P D 2
H9AB H 0.790704 0.245326 0.777306 0.158 Uiso 0.714(14) 1 calc R U P D 2
H9AC H 0.754530 0.223593 0.839696 0.158 Uiso 0.714(14) 1 calc R U P D 2
C1D C 0.8625(10) 0.2154(8) 0.9243(9) 0.107(4) Uani 0.714(14) 1 d D U P D 2
H1DA H 0.911454 0.192914 0.941657 0.160 Uiso 0.714(14) 1 calc R U P D 2
H1DB H 0.845658 0.263365 0.933580 0.160 Uiso 0.714(14) 1 calc R U P D 2
H1DC H 0.829639 0.191476 0.942741 0.160 Uiso 0.714(14) 1 calc R U P D 2
C75A C 0.8885(10) 0.1373(7) 0.8365(11) 0.115(5) Uani 0.714(14) 1 d D U P D 2
H75D H 0.936799 0.113310 0.854648 0.172 Uiso 0.714(14) 1 calc R U P D 2
H75E H 0.854134 0.114517 0.853743 0.172 Uiso 0.714(14) 1 calc R U P D 2
H75F H 0.890308 0.136250 0.791354 0.172 Uiso 0.714(14) 1 calc R U P D 2
C170 C 0.2708(13) 0.3723(10) 1.0080(11) 0.101(4) Uani 0.530(14) 1 d D U P A 2
H17A H 0.251493 0.358079 0.971977 0.151 Uiso 0.530(14) 1 calc R U P A 2
H17B H 0.317337 0.338154 1.020966 0.151 Uiso 0.530(14) 1 calc R U P A 2
H17C H 0.236552 0.375909 1.042199 0.151 Uiso 0.530(14) 1 calc R U P A 2
C1E C 0.2803(14) 0.4331(10) 0.9927(11) 0.097(3) Uani 0.530(14) 1 d D U P A 2
H1EA H 0.230997 0.457740 0.975835 0.117 Uiso 0.530(14) 1 calc R U P A 2
H1EB H 0.309547 0.421029 0.955190 0.117 Uiso 0.530(14) 1 calc R U P A 2
C15A C 0.2642(16) 0.5468(14) 1.0445(13) 0.094(3) Uani 0.530(14) 1 d D U P A 2
H15O H 0.215202 0.571107 1.026668 0.113 Uiso 0.530(14) 1 calc R U P A 2
H15P H 0.257398 0.522670 1.084965 0.113 Uiso 0.530(14) 1 calc R U P A 2
C69A C 0.2935(14) 0.5949(12) 1.0565(12) 0.094(4) Uani 0.530(14) 1 d D U P A 2
H69D H 0.261951 0.625527 1.084395 0.141 Uiso 0.530(14) 1 calc R U P A 2
H69E H 0.341197 0.572767 1.076260 0.141 Uiso 0.530(14) 1 calc R U P A 2
H69F H 0.298712 0.621535 1.017564 0.141 Uiso 0.530(14) 1 calc R U P A 2
C1F C 0.3008(16) 0.4932(11) 1.0032(9) 0.093(3) Uani 0.530(14) 1 d D U P A 2
H1F H 0.348075 0.470998 1.025817 0.111 Uiso 0.530(14) 1 calc R U P A 2
C31A C 0.564(3) 0.1919(11) 1.000(3) 0.098(5) Uani 0.191(14) 1 d D U P C 2
H31D H 0.575047 0.168939 0.961639 0.146 Uiso 0.191(14) 1 calc R U P C 2
H31E H 0.605707 0.173612 1.028591 0.146 Uiso 0.191(14) 1 calc R U P C 2
H31F H 0.521450 0.183468 1.019191 0.146 Uiso 0.191(14) 1 calc R U P C 2
C17A C 0.534(3) 0.295(3) 1.0476(15) 0.104(5) Uani 0.191(14) 1 d D U P C 2
H17G H 0.485144 0.295505 1.060349 0.156 Uiso 0.191(14) 1 calc R U P C 2
H17H H 0.569685 0.264936 1.077665 0.156 Uiso 0.191(14) 1 calc R U P C 2
H17I H 0.536724 0.342114 1.046034 0.156 Uiso 0.191(14) 1 calc R U P C 2
C171 C 0.6254(17) 0.273(3) 0.972(3) 0.103(5) Uani 0.191(14) 1 d D U P C 2
H17J H 0.640918 0.257365 0.930936 0.155 Uiso 0.191(14) 1 calc R U P C 2
H17K H 0.625645 0.320392 0.972277 0.155 Uiso 0.191(14) 1 calc R U P C 2
H17L H 0.658606 0.243214 1.003908 0.155 Uiso 0.191(14) 1 calc R U P C 2


_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
O1 C80 1.209(11) . ?
O4 C150 1.194(12) . ?
N1 C6 1.349(10) . ?
N1 C74 1.308(11) . ?
N4 C14 1.335(11) . ?
N4 C50 1.365(11) . ?
N6 C42 1.380(11) . ?
N6 C48 1.381(11) . ?
N8 H8 0.8800 . ?
N8 C32 1.370(12) . ?
N8 C102 1.375(12) . ?
N10 H10A 0.8800 . ?
N10 C38 1.387(11) . ?
N10 C46 1.378(11) . ?
N12 H12 0.8800 . ?
N12 C12 1.344(11) . ?
N12 C58 1.392(11) . ?
N14 C132 1.373(11) . ?
N14 C146 1.363(11) . ?
N7 C66 1.320(11) . ?
N7 C116 1.389(11) . ?
N2 C52 1.410(13) . ?
N2 C97 1.383(12) . ?
N9 H9 0.8800 . ?
N9 C28 1.349(11) . ?
N9 C118 1.394(12) . ?
O6 C47 1.247(11) . ?
O8 C124 1.225(11) . ?
N5 C80 1.398(12) . ?
N5 C124 1.405(12) . ?
N5 C123 1.487(17) . ?
N5 C1F 1.530(16) . ?
O2 C154 1.200(12) . ?
N11 C150 1.403(13) . ?
N11 C107 1.411(14) . ?
N11 C119 1.492(15) . ?
O5 C21 1.232(11) . ?
C1 H1 0.9500 . ?
C1 C4 1.375(11) . ?
C1 C6 1.402(11) . ?
C4 C26 1.432(12) . ?
C4 C80 1.492(13) . ?
O3 C93 1.227(11) . ?
C6 C16 1.424(11) . ?
C8 C116 1.414(12) . ?
C8 C120 1.411(12) . ?
C8 C142 1.447(12) . ?
O7 C107 1.261(12) . ?
N3 C154 1.411(13) . ?
N3 C21 1.383(13) . ?
N3 C55 1.519(13) . ?
C10 H10 0.9500 . ?
C10 C24 1.367(12) . ?
C10 C48 1.455(12) . ?
C12 C54 1.451(13) . ?
C12 C162 1.398(13) . ?
C14 C20 1.474(13) . ?
C14 C162 1.412(12) . ?
C16 C60 1.423(11) . ?
C16 C104 1.434(11) . ?
C18 C46 1.392(12) . ?
C18 C50 1.403(12) . ?
C18 C66 1.518(12) . ?
C20 H20 0.9500 . ?
C20 C72 1.342(12) . ?
C22 C26 1.397(12) . ?
C22 C92 1.329(12) . ?
C22 C124 1.503(13) . ?
C24 H24 0.9500 . ?
C24 C42 1.411(13) . ?
C26 C60 1.383(11) . ?
C28 C88 1.385(12) . ?
C28 C140 1.435(13) . ?
C30 C38 1.375(12) . ?
C30 C122 1.490(13) . ?
C30 C132 1.422(13) . ?
C32 C148 1.376(14) . ?
C32 C83 1.460(14) . ?
C34 H34 0.9500 . ?
C34 C40 1.412(12) . ?
C34 C144 1.319(11) . ?
N13 C93 1.388(12) . ?
N13 C47 1.387(13) . ?
N13 C29 1.507(15) . ?
C36 H36 0.9500 . ?
C36 C106 1.299(12) . ?
C36 C146 1.468(13) . ?
C38 C130 1.460(12) . ?
C40 C66 1.441(12) . ?
C40 C120 1.405(11) . ?
C42 C68 1.412(13) . ?
C44 H44 0.9500 . ?
C44 C96 1.401(12) . ?
C44 C11 1.384(13) . ?
C46 C152 1.403(12) . ?
C48 C88 1.388(12) . ?
C50 C72 1.420(12) . ?
C52 C160 1.445(13) . ?
C52 C91 1.373(14) . ?
C54 H54 0.9500 . ?
C54 C90 1.345(12) . ?
C56 C70 1.438(12) . ?
C56 C86 1.392(12) . ?
C56 C94 1.456(12) . ?
C58 C90 1.408(13) . ?
C58 C158 1.371(13) . ?
C60 C94 1.390(11) . ?
C62 C76 1.389(12) . ?
C62 C134 1.394(12) . ?
C62 C47 1.434(13) . ?
C64 C74 1.444(12) . ?
C64 C104 1.386(11) . ?
C64 C43 1.393(11) . ?
C68 C102 1.411(14) . ?
C68 C89 1.494(14) . ?
C70 C104 1.426(11) . ?
C70 C134 1.401(12) . ?
C72 H72 0.9500 . ?
C74 C88 1.501(12) . ?
C76 H76 0.9500 . ?
C76 C86 1.373(12) . ?
C78 C114 1.424(12) . ?
C78 C120 1.406(12) . ?
C78 C128 1.451(12) . ?
C82 H82 0.9500 . ?
C82 C92 1.385(12) . ?
C82 C94 1.391(12) . ?
C84 C114 1.400(13) . ?
C84 C45 1.355(13) . ?
C84 C107 1.415(14) . ?
C86 H86 0.9500 . ?
C90 H90 0.9500 . ?
C92 H92 0.9500 . ?
C96 C108 1.380(13) . ?
C96 C162 1.473(13) . ?
C98 C100 1.371(12) . ?
C98 C166 1.369(13) . ?
C98 C21 1.441(14) . ?
C100 C136 1.457(13) . ?
C100 C142 1.410(12) . ?
C102 C87 1.440(13) . ?
C106 H106 0.9500 . ?
C106 C132 1.462(12) . ?
C108 H108 0.9500 . ?
C108 C85 1.374(13) . ?
C110 C128 1.429(13) . ?
C110 C142 1.418(12) . ?
C110 C49 1.434(12) . ?
C112 H112 0.9500 . ?
C112 C122 1.394(14) . ?
C112 C23 1.395(14) . ?
C114 C144 1.440(12) . ?
C116 C95 1.394(12) . ?
C118 C91 1.395(13) . ?
C118 C101 1.438(13) . ?
C122 C3 1.388(14) . ?
C126 C134 1.419(12) . ?
C126 C43 1.353(12) . ?
C126 C93 1.492(13) . ?
C128 C164 1.405(12) . ?
C130 H130 0.9500 . ?
C130 C152 1.321(12) . ?
C136 C154 1.481(13) . ?
C136 C95 1.372(12) . ?
C138 H138 0.9500 . ?
C138 C85 1.397(13) . ?
C138 C11 1.378(13) . ?
C140 H140 0.9500 . ?
C140 C101 1.342(12) . ?
C144 C150 1.486(13) . ?
C146 C158 1.408(13) . ?
C148 H148 0.9500 . ?
C148 C97 1.392(14) . ?
C152 H152 0.9500 . ?
C156 H156 0.9500 . ?
C156 C89 1.379(14) . ?
C156 C117 1.410(15) . ?
C158 H158 0.9500 . ?
C160 H160 0.9500 . ?
C160 C103 1.384(14) . ?
C164 H164 0.9500 . ?
C164 C45 1.399(13) . ?
C166 H166 0.9500 . ?
C166 C49 1.375(13) . ?
C83 H83 0.9500 . ?
C83 C87 1.314(14) . ?
C85 C25 1.542(12) . ?
C43 H43 0.9500 . ?
C87 H87 0.9500 . ?
C11 C105 1.549(14) . ?
C89 C53 1.371(13) . ?
C45 H45 0.9500 . ?
C91 C99 1.497(15) . ?
C23 C7 1.388(15) . ?
C23 C59 1.510(16) . ?
C95 H95 0.9500 . ?
C3 H3 0.9500 . ?
C3 C13 1.396(14) . ?
C97 C103 1.419(14) . ?
C49 H49 0.9500 . ?
C99 C109 1.408(15) . ?
C99 C111 1.389(15) . ?
C25 C27 1.520(14) . ?
C25 C115 1.539(15) . ?
C25 C61 1.485(14) . ?
C101 H101 0.9500 . ?
C51 C13 1.545(16) . ?
C51 C31 1.510(12) . ?
C51 C125 1.553(13) . ?
C51 C17 1.529(12) . ?
C51 C31A 1.545(17) . ?
C51 C17A 1.515(17) . ?
C51 C171 1.523(17) . ?
C103 H103 0.9500 . ?
C13 C7 1.384(15) . ?
C105 C121 1.569(9) . ?
C105 C133 1.557(9) . ?
C105 C139 1.579(9) . ?
C105 C167 1.570(10) . ?
C105 C1A 1.571(10) . ?
C105 C1B 1.567(10) . ?
C53 H53 0.9500 . ?
C53 C63 1.409(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C109 H109 0.9500 . ?
C109 C57 1.441(16) . ?
C55 H55 1.0000 . ?
C55 C127 1.518(16) . ?
C55 C73 1.601(17) . ?
C111 H111 0.9500 . ?
C111 C129 1.444(16) . ?
C7 H7 0.9500 . ?
C113 C117 1.540(13) . ?
C113 C141 1.520(10) . ?
C113 C147 1.521(10) . ?
C113 C149 1.530(10) . ?
C57 C2 1.307(17) . ?
C57 C79 1.550(16) . ?
C57 C79A 1.594(17) . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C151 1.434(18) . ?
C29 C153 1.500(18) . ?
C117 C65 1.389(15) . ?
C59 C33 1.533(16) . ?
C59 C71 1.520(17) . ?
C59 C77 1.522(17) . ?
C119 H119 1.0000 . ?
C119 C5 1.384(18) . ?
C119 C41 1.439(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C123 1.462(16) . ?
C15 C69 1.316(17) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C123 H123 1.0000 . ?
C123 C159 1.496(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C63 C65 1.475(15) . ?
C63 C131 1.57(2) . ?
C63 C169 1.552(17) . ?
C127 H12G 0.9900 . ?
C127 H12H 0.9900 . ?
C127 C67 1.524(15) . ?
C2 H2 0.9500 . ?
C2 C129 1.364(17) . ?
C129 C137 1.528(19) . ?
C65 H65 0.9500 . ?
C131 C135 1.552(16) . ?
C131 C9 1.561(16) . ?
C131 C75 1.551(16) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C135 H13A 0.9800 . ?
C135 H13B 0.9800 . ?
C135 H13C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C17 H17F 0.9800 . ?
C137 C35 1.509(12) . ?
C137 C157 1.460(12) . ?
C137 C161 1.562(13) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C139 H13G 0.9800 . ?
C139 H13H 0.9800 . ?
C139 H13I 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C143 H14M 0.9800 . ?
C143 H14N 0.9800 . ?
C143 H14O 0.9800 . ?
C143 C73 1.498(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C145 H14D 0.9800 . ?
C145 H14E 0.9800 . ?
C145 H14F 0.9800 . ?
C145 C159 1.290(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C147 H14G 0.9800 . ?
C147 H14H 0.9800 . ?
C147 H14I 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C41 1.357(17) . ?
C149 H14J 0.9800 . ?
C149 H14K 0.9800 . ?
C149 H14L 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C151 C39 1.449(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C5 1.370(17) . ?
C153 H15E 0.9900 . ?
C153 H15F 0.9900 . ?
C153 C163 1.409(18) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C157 H15G 0.9800 . ?
C157 H15H 0.9800 . ?
C157 H15I 0.9800 . ?
C159 H15J 0.9900 . ?
C159 H15K 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C155 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C155 C79 1.525(15) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C79 1.534(14) . ?
C79 C165 1.538(14) . ?
C165 H16G 0.9800 . ?
C165 H16H 0.9800 . ?
C165 H16I 0.9800 . ?
C167 H16M 0.9800 . ?
C167 H16N 0.9800 . ?
C167 H16O 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C79A C168 1.537(15) . ?
C79A C81A 1.540(15) . ?
C79A C1C 1.530(15) . ?
C168 H16J 0.9800 . ?
C168 H16K 0.9800 . ?
C168 H16L 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C169 C9A 1.543(14) . ?
C169 C1D 1.571(14) . ?
C169 C75A 1.546(14) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C170 C1E 1.332(16) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
C1E C1F 1.455(15) . ?
C15A H15O 0.9900 . ?
C15A H15P 0.9900 . ?
C15A C69A 1.336(17) . ?
C15A C1F 1.488(16) . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C1F H1F 1.0000 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C17A H17G 0.9800 . ?
C17A H17H 0.9800 . ?
C17A H17I 0.9800 . ?
C171 H17J 0.9800 . ?
C171 H17K 0.9800 . ?
C171 H17L 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C74 N1 C6 118.8(8) . . ?
C14 N4 C50 106.1(8) . . ?
C42 N6 C48 109.7(8) . . ?
C32 N8 H8 126.8 . . ?
C32 N8 C102 106.5(10) . . ?
C102 N8 H8 126.8 . . ?
C38 N10 H10A 124.4 . . ?
C46 N10 H10A 124.4 . . ?
C46 N10 C38 111.2(8) . . ?
C12 N12 H12 124.7 . . ?
C12 N12 C58 110.5(9) . . ?
C58 N12 H12 124.7 . . ?
C146 N14 C132 104.9(9) . . ?
C66 N7 C116 118.8(8) . . ?
C97 N2 C52 108.5(10) . . ?
C28 N9 H9 126.0 . . ?
C28 N9 C118 107.9(9) . . ?
C118 N9 H9 126.0 . . ?
C80 N5 C124 125.1(10) . . ?
C80 N5 C123 124.6(16) . . ?
C80 N5 C1F 115.1(14) . . ?
C124 N5 C123 110.2(16) . . ?
C124 N5 C1F 118.1(14) . . ?
C150 N11 C107 124.7(11) . . ?
C150 N11 C119 116.8(11) . . ?
C107 N11 C119 118.5(11) . . ?
C4 C1 H1 118.7 . . ?
C4 C1 C6 122.6(9) . . ?
C6 C1 H1 118.7 . . ?
C1 C4 C26 120.1(9) . . ?
C1 C4 C80 119.3(9) . . ?
C26 C4 C80 120.4(9) . . ?
N1 C6 C1 120.6(9) . . ?
N1 C6 C16 123.2(9) . . ?
C1 C6 C16 116.1(9) . . ?
C116 C8 C142 119.5(9) . . ?
C120 C8 C116 120.9(9) . . ?
C120 C8 C142 119.6(9) . . ?
C154 N3 C55 114.1(10) . . ?
C21 N3 C154 125.6(10) . . ?
C21 N3 C55 120.1(10) . . ?
C24 C10 H10 125.6 . . ?
C24 C10 C48 108.7(9) . . ?
C48 C10 H10 125.6 . . ?
N12 C12 C54 106.5(9) . . ?
N12 C12 C162 125.0(10) . . ?
C162 C12 C54 128.4(10) . . ?
N4 C14 C20 109.7(9) . . ?
N4 C14 C162 127.6(10) . . ?
C162 C14 C20 122.6(10) . . ?
C6 C16 C104 116.7(8) . . ?
C60 C16 C6 122.9(9) . . ?
C60 C16 C104 120.3(8) . . ?
C46 C18 C50 126.7(9) . . ?
C46 C18 C66 115.7(9) . . ?
C50 C18 C66 117.5(9) . . ?
C14 C20 H20 127.0 . . ?
C72 C20 C14 106.1(9) . . ?
C72 C20 H20 127.0 . . ?
C26 C22 C124 120.6(9) . . ?
C92 C22 C26 120.0(9) . . ?
C92 C22 C124 119.3(10) . . ?
C10 C24 H24 126.3 . . ?
C10 C24 C42 107.4(10) . . ?
C42 C24 H24 126.3 . . ?
C22 C26 C4 120.3(9) . . ?
C60 C26 C4 120.1(9) . . ?
C60 C26 C22 119.4(9) . . ?
N9 C28 C88 126.4(10) . . ?
N9 C28 C140 109.2(10) . . ?
C88 C28 C140 124.4(10) . . ?
C38 C30 C122 118.5(10) . . ?
C38 C30 C132 122.7(10) . . ?
C132 C30 C122 118.6(9) . . ?
N8 C32 C148 128.8(11) . . ?
N8 C32 C83 108.3(11) . . ?
C148 C32 C83 122.8(11) . . ?
C40 C34 H34 118.8 . . ?
C144 C34 H34 118.8 . . ?
C144 C34 C40 122.3(9) . . ?
C93 N13 C29 120.0(11) . . ?
C47 N13 C93 123.7(10) . . ?
C47 N13 C29 116.2(10) . . ?
C106 C36 H36 127.2 . . ?
C106 C36 C146 105.6(10) . . ?
C146 C36 H36 127.2 . . ?
N10 C38 C130 103.6(9) . . ?
C30 C38 N10 127.3(10) . . ?
C30 C38 C130 129.1(10) . . ?
C34 C40 C66 125.5(9) . . ?
C120 C40 C34 118.2(9) . . ?
C120 C40 C66 116.2(9) . . ?
N6 C42 C24 108.5(9) . . ?
N6 C42 C68 125.7(10) . . ?
C24 C42 C68 125.8(10) . . ?
C96 C44 H44 119.8 . . ?
C11 C44 H44 119.8 . . ?
C11 C44 C96 120.5(10) . . ?
N10 C46 C18 127.5(9) . . ?
N10 C46 C152 106.0(9) . . ?
C18 C46 C152 126.4(10) . . ?
N6 C48 C10 105.5(8) . . ?
N6 C48 C88 130.4(9) . . ?
C88 C48 C10 124.0(9) . . ?
N4 C50 C18 126.1(9) . . ?
N4 C50 C72 111.3(9) . . ?
C18 C50 C72 122.5(10) . . ?
N2 C52 C160 106.8(10) . . ?
C91 C52 N2 124.9(10) . . ?
C91 C52 C160 128.1(12) . . ?
C12 C54 H54 126.2 . . ?
C90 C54 C12 107.6(10) . . ?
C90 C54 H54 126.2 . . ?
C70 C56 C94 118.2(9) . . ?
C86 C56 C70 117.3(9) . . ?
C86 C56 C94 124.4(9) . . ?
N12 C58 C90 106.1(10) . . ?
C158 C58 N12 127.8(10) . . ?
C158 C58 C90 125.8(11) . . ?
C26 C60 C16 118.1(9) . . ?
C26 C60 C94 121.1(9) . . ?
C94 C60 C16 120.8(9) . . ?
C76 C62 C134 118.9(10) . . ?
C76 C62 C47 122.3(10) . . ?
C134 C62 C47 118.8(10) . . ?
C104 C64 C74 117.1(9) . . ?
C104 C64 C43 118.9(9) . . ?
C43 C64 C74 124.0(9) . . ?
N7 C66 C18 114.9(9) . . ?
N7 C66 C40 125.2(9) . . ?
C40 C66 C18 119.9(9) . . ?
C42 C68 C89 117.6(10) . . ?
C102 C68 C42 123.2(11) . . ?
C102 C68 C89 118.6(10) . . ?
C104 C70 C56 120.9(9) . . ?
C134 C70 C56 120.6(9) . . ?
C134 C70 C104 118.5(9) . . ?
C20 C72 C50 106.6(10) . . ?
C20 C72 H72 126.7 . . ?
C50 C72 H72 126.7 . . ?
N1 C74 C64 124.0(9) . . ?
N1 C74 C88 116.6(9) . . ?
C64 C74 C88 119.4(9) . . ?
C62 C76 H76 119.0 . . ?
C86 C76 C62 121.9(10) . . ?
C86 C76 H76 119.0 . . ?
C114 C78 C128 119.7(9) . . ?
C120 C78 C114 119.3(9) . . ?
C120 C78 C128 120.8(10) . . ?
O1 C80 N5 122.5(10) . . ?
O1 C80 C4 120.8(10) . . ?
N5 C80 C4 116.8(10) . . ?
C92 C82 H82 119.5 . . ?
C92 C82 C94 121.0(9) . . ?
C94 C82 H82 119.5 . . ?
C114 C84 C107 119.5(11) . . ?
C45 C84 C114 119.0(11) . . ?
C45 C84 C107 121.5(11) . . ?
C56 C86 H86 119.4 . . ?
C76 C86 C56 121.3(10) . . ?
C76 C86 H86 119.4 . . ?
C28 C88 C48 124.5(9) . . ?
C28 C88 C74 118.3(9) . . ?
C48 C88 C74 117.1(9) . . ?
C54 C90 C58 109.3(10) . . ?
C54 C90 H90 125.4 . . ?
C58 C90 H90 125.4 . . ?
C22 C92 C82 121.1(10) . . ?
C22 C92 H92 119.5 . . ?
C82 C92 H92 119.5 . . ?
C60 C94 C56 120.7(9) . . ?
C60 C94 C82 117.3(9) . . ?
C82 C94 C56 122.0(9) . . ?
C44 C96 C162 119.1(10) . . ?
C108 C96 C44 119.2(10) . . ?
C108 C96 C162 121.5(10) . . ?
C100 C98 C21 122.7(11) . . ?
C166 C98 C100 117.7(11) . . ?
C166 C98 C21 119.5(10) . . ?
C98 C100 C136 119.2(10) . . ?
C98 C100 C142 122.6(10) . . ?
C142 C100 C136 118.2(9) . . ?
N8 C102 C68 122.3(10) . . ?
N8 C102 C87 109.6(10) . . ?
C68 C102 C87 128.0(11) . . ?
C64 C104 C16 120.0(8) . . ?
C64 C104 C70 121.0(9) . . ?
C70 C104 C16 119.0(8) . . ?
C36 C106 H106 125.5 . . ?
C36 C106 C132 108.9(10) . . ?
C132 C106 H106 125.5 . . ?
C96 C108 H108 119.4 . . ?
C85 C108 C96 121.2(11) . . ?
C85 C108 H108 119.4 . . ?
C128 C110 C49 123.6(10) . . ?
C142 C110 C128 118.9(9) . . ?
C142 C110 C49 117.4(10) . . ?
C122 C112 H112 119.8 . . ?
C122 C112 C23 120.5(11) . . ?
C23 C112 H112 119.8 . . ?
C78 C114 C144 117.8(9) . . ?
C84 C114 C78 120.5(10) . . ?
C84 C114 C144 121.7(10) . . ?
N7 C116 C8 119.8(9) . . ?
N7 C116 C95 119.7(9) . . ?
C95 C116 C8 120.4(9) . . ?
N9 C118 C91 126.3(11) . . ?
N9 C118 C101 107.4(9) . . ?
C91 C118 C101 126.2(11) . . ?
C40 C120 C8 119.0(9) . . ?
C40 C120 C78 120.8(9) . . ?
C78 C120 C8 120.0(9) . . ?
C112 C122 C30 119.9(10) . . ?
C3 C122 C30 119.7(11) . . ?
C3 C122 C112 120.3(11) . . ?
O8 C124 N5 122.4(11) . . ?
O8 C124 C22 120.9(11) . . ?
N5 C124 C22 116.7(10) . . ?
C134 C126 C93 120.4(9) . . ?
C43 C126 C134 120.6(9) . . ?
C43 C126 C93 119.0(10) . . ?
C110 C128 C78 119.6(9) . . ?
C164 C128 C78 117.1(10) . . ?
C164 C128 C110 123.3(10) . . ?
C38 C130 H130 125.4 . . ?
C152 C130 C38 109.1(10) . . ?
C152 C130 H130 125.4 . . ?
N14 C132 C30 124.4(9) . . ?
N14 C132 C106 109.3(9) . . ?
C30 C132 C106 126.3(10) . . ?
C62 C134 C70 120.0(9) . . ?
C62 C134 C126 120.8(9) . . ?
C70 C134 C126 119.2(9) . . ?
C100 C136 C154 119.8(10) . . ?
C95 C136 C100 121.1(10) . . ?
C95 C136 C154 118.9(10) . . ?
C85 C138 H138 119.3 . . ?
C11 C138 H138 119.3 . . ?
C11 C138 C85 121.5(11) . . ?
C28 C140 H140 126.2 . . ?
C101 C140 C28 107.6(10) . . ?
C101 C140 H140 126.2 . . ?
C100 C142 C8 119.7(9) . . ?
C100 C142 C110 119.1(9) . . ?
C110 C142 C8 121.1(9) . . ?
C34 C144 C114 121.4(10) . . ?
C34 C144 C150 119.4(10) . . ?
C114 C144 C150 119.2(10) . . ?
N14 C146 C36 111.3(10) . . ?
N14 C146 C158 127.3(10) . . ?
C158 C146 C36 121.3(10) . . ?
C32 C148 H148 116.4 . . ?
C32 C148 C97 127.2(11) . . ?
C97 C148 H148 116.4 . . ?
O4 C150 N11 122.4(11) . . ?
O4 C150 C144 122.0(11) . . ?
N11 C150 C144 115.5(10) . . ?
C46 C152 H152 125.0 . . ?
C130 C152 C46 110.0(10) . . ?
C130 C152 H152 125.0 . . ?
O2 C154 N3 123.0(11) . . ?
O2 C154 C136 121.5(11) . . ?
N3 C154 C136 115.5(11) . . ?
C89 C156 H156 119.3 . . ?
C89 C156 C117 121.4(11) . . ?
C117 C156 H156 119.3 . . ?
C58 C158 C146 126.9(10) . . ?
C58 C158 H158 116.5 . . ?
C146 C158 H158 116.5 . . ?
C52 C160 H160 126.1 . . ?
C103 C160 C52 107.8(11) . . ?
C103 C160 H160 126.1 . . ?
C12 C162 C14 122.7(10) . . ?
C12 C162 C96 116.8(10) . . ?
C14 C162 C96 120.3(10) . . ?
C128 C164 H164 119.7 . . ?
C45 C164 C128 120.7(10) . . ?
C45 C164 H164 119.7 . . ?
C98 C166 H166 118.2 . . ?
C98 C166 C49 123.5(10) . . ?
C49 C166 H166 118.2 . . ?
C32 C83 H83 125.9 . . ?
C87 C83 C32 108.1(11) . . ?
C87 C83 H83 125.9 . . ?
O5 C21 N3 119.1(11) . . ?
O5 C21 C98 123.7(12) . . ?
N3 C21 C98 117.1(10) . . ?
C108 C85 C138 118.6(11) . . ?
C108 C85 C25 121.3(11) . . ?
C138 C85 C25 119.9(10) . . ?
C64 C43 H43 119.1 . . ?
C126 C43 C64 121.7(9) . . ?
C126 C43 H43 119.1 . . ?
C102 C87 H87 126.3 . . ?
C83 C87 C102 107.4(11) . . ?
C83 C87 H87 126.3 . . ?
C44 C11 C105 118.8(10) . . ?
C138 C11 C44 118.9(11) . . ?
C138 C11 C105 122.3(10) . . ?
C156 C89 C68 119.0(10) . . ?
C53 C89 C68 120.8(11) . . ?
C53 C89 C156 120.2(12) . . ?
C84 C45 C164 123.0(11) . . ?
C84 C45 H45 118.5 . . ?
C164 C45 H45 118.5 . . ?
C52 C91 C118 124.6(11) . . ?
C52 C91 C99 119.4(11) . . ?
C118 C91 C99 116.0(11) . . ?
C112 C23 C59 119.8(12) . . ?
C7 C23 C112 117.7(12) . . ?
C7 C23 C59 122.5(12) . . ?
O3 C93 N13 122.3(11) . . ?
O3 C93 C126 121.9(10) . . ?
N13 C93 C126 115.7(10) . . ?
O6 C47 N13 118.4(10) . . ?
O6 C47 C62 121.0(11) . . ?
N13 C47 C62 120.6(11) . . ?
C116 C95 H95 119.5 . . ?
C136 C95 C116 121.0(10) . . ?
C136 C95 H95 119.5 . . ?
C122 C3 H3 119.9 . . ?
C122 C3 C13 120.1(12) . . ?
C13 C3 H3 119.9 . . ?
N2 C97 C148 125.6(11) . . ?
N2 C97 C103 108.8(11) . . ?
C148 C97 C103 124.9(11) . . ?
C110 C49 H49 120.2 . . ?
C166 C49 C110 119.6(10) . . ?
C166 C49 H49 120.2 . . ?
C109 C99 C91 121.0(13) . . ?
C111 C99 C91 121.0(12) . . ?
C111 C99 C109 118.0(13) . . ?
C27 C25 C85 113.1(10) . . ?
C27 C25 C115 108.5(10) . . ?
C115 C25 C85 107.9(11) . . ?
C61 C25 C85 110.0(9) . . ?
C61 C25 C27 110.1(11) . . ?
C61 C25 C115 107.0(10) . . ?
C118 C101 H101 126.0 . . ?
C140 C101 C118 108.0(10) . . ?
C140 C101 H101 126.0 . . ?
C13 C51 C125 111.4(11) . . ?
C31 C51 C13 109.8(10) . . ?
C31 C51 C125 107.0(12) . . ?
C31 C51 C17 116.8(13) . . ?
C17 C51 C13 105.8(11) . . ?
C17 C51 C125 106.0(11) . . ?
C31A C51 C13 101(3) . . ?
C17A C51 C13 130(3) . . ?
C17A C51 C31A 101.4(19) . . ?
C17A C51 C171 103(2) . . ?
C171 C51 C13 116(2) . . ?
C171 C51 C31A 101.0(19) . . ?
C160 C103 C97 108.0(11) . . ?
C160 C103 H103 126.0 . . ?
C97 C103 H103 126.0 . . ?
C3 C13 C51 120.4(12) . . ?
C7 C13 C3 118.2(12) . . ?
C7 C13 C51 121.3(12) . . ?
C11 C105 C121 113.8(10) . . ?
C11 C105 C133 114.6(10) . . ?
C11 C105 C139 108.9(10) . . ?
C11 C105 C167 103.1(17) . . ?
C11 C105 C1A 99.5(17) . . ?
C11 C105 C1B 122.3(18) . . ?
C121 C105 C139 102.4(10) . . ?
C133 C105 C121 109.1(10) . . ?
C133 C105 C139 107.2(10) . . ?
C167 C105 C1A 111(2) . . ?
C1B C105 C167 115(2) . . ?
C1B C105 C1A 105(2) . . ?
C89 C53 H53 118.8 . . ?
C89 C53 C63 122.4(12) . . ?
C63 C53 H53 118.8 . . ?
N11 C107 C84 119.3(11) . . ?
O7 C107 N11 118.3(12) . . ?
O7 C107 C84 122.4(12) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C99 C109 H109 120.5 . . ?
C99 C109 C57 119.1(14) . . ?
C57 C109 H109 120.5 . . ?
N3 C55 H55 104.3 . . ?
N3 C55 C73 108.9(11) . . ?
C127 C55 N3 110.6(10) . . ?
C127 C55 H55 104.3 . . ?
C127 C55 C73 122.5(11) . . ?
C73 C55 H55 104.3 . . ?
C99 C111 H111 118.1 . . ?
C99 C111 C129 123.8(13) . . ?
C129 C111 H111 118.1 . . ?
C23 C7 H7 118.5 . . ?
C13 C7 C23 123.1(12) . . ?
C13 C7 H7 118.5 . . ?
C141 C113 C117 108.0(11) . . ?
C141 C113 C147 107.3(12) . . ?
C141 C113 C149 111.7(12) . . ?
C147 C113 C117 110.7(11) . . ?
C147 C113 C149 109.6(11) . . ?
C149 C113 C117 109.7(11) . . ?
C109 C57 C79 126.5(15) . . ?
C109 C57 C79A 103.2(15) . . ?
C2 C57 C109 117.1(14) . . ?
C2 C57 C79 115.9(15) . . ?
C2 C57 C79A 139.6(16) . . ?
C25 C115 H11A 109.5 . . ?
C25 C115 H11B 109.5 . . ?
C25 C115 H11C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
N13 C29 H29 105.8 . . ?
C151 C29 N13 112.9(13) . . ?
C151 C29 H29 105.8 . . ?
C151 C29 C153 113.7(15) . . ?
C153 C29 N13 111.9(12) . . ?
C153 C29 H29 105.8 . . ?
C156 C117 C113 123.7(12) . . ?
C65 C117 C156 119.0(12) . . ?
C65 C117 C113 117.2(12) . . ?
C23 C59 C33 107.8(12) . . ?
C23 C59 C71 114.5(11) . . ?
C23 C59 C77 108.8(13) . . ?
C71 C59 C33 106.4(13) . . ?
C71 C59 C77 111.7(13) . . ?
C77 C59 C33 107.4(11) . . ?
N11 C119 H119 93.1 . . ?
C5 C119 N11 111.3(14) . . ?
C5 C119 H119 93.1 . . ?
C5 C119 C41 133.3(15) . . ?
C41 C119 N11 114.5(13) . . ?
C41 C119 H119 93.1 . . ?
H15A C15 H15B 107.1 . . ?
C123 C15 H15A 107.6 . . ?
C123 C15 H15B 107.6 . . ?
C69 C15 H15A 107.6 . . ?
C69 C15 H15B 107.6 . . ?
C69 C15 C123 119(2) . . ?
C105 C121 H12A 109.5 . . ?
C105 C121 H12B 109.5 . . ?
C105 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C25 C61 H61A 109.5 . . ?
C25 C61 H61B 109.5 . . ?
C25 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N5 C123 H123 98.9 . . ?
N5 C123 C159 110.5(15) . . ?
C15 C123 N5 119.9(16) . . ?
C15 C123 H123 98.9 . . ?
C15 C123 C159 122.5(19) . . ?
C159 C123 H123 98.9 . . ?
C51 C31 H31A 109.5 . . ?
C51 C31 H31B 109.5 . . ?
C51 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C51 C125 H12D 109.5 . . ?
C51 C125 H12E 109.5 . . ?
C51 C125 H12F 109.5 . . ?
H12D C125 H12E 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C53 C63 C65 116.4(11) . . ?
C53 C63 C131 110.1(15) . . ?
C53 C63 C169 123.0(12) . . ?
C65 C63 C131 127.8(14) . . ?
C65 C63 C169 120.0(12) . . ?
C55 C127 H12G 108.8 . . ?
C55 C127 H12H 108.8 . . ?
C55 C127 C67 113.8(11) . . ?
H12G C127 H12H 107.7 . . ?
C67 C127 H12G 108.8 . . ?
C67 C127 H12H 108.8 . . ?
C57 C2 H2 115.0 . . ?
C57 C2 C129 130.1(16) . . ?
C129 C2 H2 115.0 . . ?
C111 C129 C137 116.8(14) . . ?
C2 C129 C111 111.6(15) . . ?
C2 C129 C137 131.6(15) . . ?
C117 C65 C63 120.3(12) . . ?
C117 C65 H65 119.8 . . ?
C63 C65 H65 119.8 . . ?
C135 C131 C63 117(2) . . ?
C135 C131 C9 111(2) . . ?
C9 C131 C63 99.4(18) . . ?
C75 C131 C63 112(2) . . ?
C75 C131 C135 109(2) . . ?
C75 C131 C9 108(2) . . ?
C59 C33 H33A 109.5 . . ?
C59 C33 H33B 109.5 . . ?
C59 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C105 C133 H13D 109.5 . . ?
C105 C133 H13E 109.5 . . ?
C105 C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C127 C67 H67A 109.5 . . ?
C127 C67 H67B 109.5 . . ?
C127 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C131 C135 H13A 109.5 . . ?
C131 C135 H13B 109.5 . . ?
C131 C135 H13C 109.5 . . ?
H13A C135 H13B 109.5 . . ?
H13A C135 H13C 109.5 . . ?
H13B C135 H13C 109.5 . . ?
C51 C17 H17D 109.5 . . ?
C51 C17 H17E 109.5 . . ?
C51 C17 H17F 109.5 . . ?
H17D C17 H17E 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C129 C137 C161 114.0(13) . . ?
C35 C137 C129 110.5(14) . . ?
C35 C137 C161 101.8(13) . . ?
C157 C137 C129 109.7(14) . . ?
C157 C137 C35 117.4(14) . . ?
C157 C137 C161 103.2(15) . . ?
C15 C69 H69A 109.5 . . ?
C15 C69 H69B 109.5 . . ?
C15 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C105 C139 H13G 109.5 . . ?
C105 C139 H13H 109.5 . . ?
C105 C139 H13I 109.5 . . ?
H13G C139 H13H 109.5 . . ?
H13G C139 H13I 109.5 . . ?
H13H C139 H13I 109.5 . . ?
C137 C35 H35A 109.5 . . ?
C137 C35 H35B 109.5 . . ?
C137 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C113 C141 H14A 109.5 . . ?
C113 C141 H14B 109.5 . . ?
C113 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C59 C71 H71A 109.5 . . ?
C59 C71 H71B 109.5 . . ?
C59 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H14M C143 H14N 109.5 . . ?
H14M C143 H14O 109.5 . . ?
H14N C143 H14O 109.5 . . ?
C73 C143 H14M 109.5 . . ?
C73 C143 H14N 109.5 . . ?
C73 C143 H14O 109.5 . . ?
C131 C9 H9A 109.5 . . ?
C131 C9 H9B 109.5 . . ?
C131 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H14D C145 H14E 109.5 . . ?
H14D C145 H14F 109.5 . . ?
H14E C145 H14F 109.5 . . ?
C159 C145 H14D 109.5 . . ?
C159 C145 H14E 109.5 . . ?
C159 C145 H14F 109.5 . . ?
C55 C73 H73A 108.7 . . ?
C55 C73 H73B 108.7 . . ?
C143 C73 C55 114.1(13) . . ?
C143 C73 H73A 108.7 . . ?
C143 C73 H73B 108.7 . . ?
H73A C73 H73B 107.6 . . ?
C113 C147 H14G 109.5 . . ?
C113 C147 H14H 109.5 . . ?
C113 C147 H14I 109.5 . . ?
H14G C147 H14H 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C37 H37A 109.5 . . ?
C41 C37 H37B 109.5 . . ?
C41 C37 H37C 109.5 . . ?
C113 C149 H14J 109.5 . . ?
C113 C149 H14K 109.5 . . ?
C113 C149 H14L 109.5 . . ?
H14J C149 H14K 109.5 . . ?
H14J C149 H14L 109.5 . . ?
H14K C149 H14L 109.5 . . ?
C131 C75 H75A 109.5 . . ?
C131 C75 H75B 109.5 . . ?
C131 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C29 C151 H15C 108.0 . . ?
C29 C151 H15D 108.0 . . ?
C29 C151 C39 117.3(16) . . ?
H15C C151 H15D 107.2 . . ?
C39 C151 H15C 108.0 . . ?
C39 C151 H15D 108.0 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
C29 C153 H15E 108.8 . . ?
C29 C153 H15F 108.8 . . ?
H15E C153 H15F 107.7 . . ?
C163 C153 C29 113.7(15) . . ?
C163 C153 H15E 108.8 . . ?
C163 C153 H15F 108.8 . . ?
C59 C77 H77A 109.5 . . ?
C59 C77 H77B 109.5 . . ?
C59 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C151 C39 H39A 109.5 . . ?
C151 C39 H39B 109.5 . . ?
C151 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C137 C157 H15G 109.5 . . ?
C137 C157 H15H 109.5 . . ?
C137 C157 H15I 109.5 . . ?
H15G C157 H15H 109.5 . . ?
H15G C157 H15I 109.5 . . ?
H15H C157 H15I 109.5 . . ?
C123 C159 H15J 107.9 . . ?
C123 C159 H15K 107.9 . . ?
C145 C159 C123 118(2) . . ?
C145 C159 H15J 107.9 . . ?
C145 C159 H15K 107.9 . . ?
H15J C159 H15K 107.2 . . ?
C119 C5 H5A 103.7 . . ?
C119 C5 H5B 103.7 . . ?
C19 C5 C119 133.9(16) . . ?
C19 C5 H5A 103.7 . . ?
C19 C5 H5B 103.7 . . ?
H5A C5 H5B 105.4 . . ?
C137 C161 H16A 109.5 . . ?
C137 C161 H16B 109.5 . . ?
C137 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C153 C163 H16D 109.5 . . ?
C153 C163 H16E 109.5 . . ?
C153 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C119 C41 H41A 105.0 . . ?
C119 C41 H41B 105.0 . . ?
C37 C41 C119 129.3(15) . . ?
C37 C41 H41A 105.0 . . ?
C37 C41 H41B 105.0 . . ?
H41A C41 H41B 105.8 . . ?
H15L C155 H15M 109.5 . . ?
H15L C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
C79 C155 H15L 109.5 . . ?
C79 C155 H15M 109.5 . . ?
C79 C155 H15N 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
C155 C79 C57 102.4(15) . . ?
C155 C79 C81 109.8(18) . . ?
C155 C79 C165 101.0(19) . . ?
C81 C79 C57 115.0(16) . . ?
C81 C79 C165 115.2(17) . . ?
C165 C79 C57 111.7(17) . . ?
C79 C165 H16G 109.5 . . ?
C79 C165 H16H 109.5 . . ?
C79 C165 H16I 109.5 . . ?
H16G C165 H16H 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C105 C167 H16M 109.5 . . ?
C105 C167 H16N 109.5 . . ?
C105 C167 H16O 109.5 . . ?
H16M C167 H16N 109.5 . . ?
H16M C167 H16O 109.5 . . ?
H16N C167 H16O 109.5 . . ?
C105 C1A H1AA 109.5 . . ?
C105 C1A H1AB 109.5 . . ?
C105 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C105 C1B H1BA 109.5 . . ?
C105 C1B H1BB 109.5 . . ?
C105 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C168 C79A C57 100.8(16) . . ?
C168 C79A C81A 115(2) . . ?
C81A C79A C57 103.7(18) . . ?
C1C C79A C57 123.2(19) . . ?
C1C C79A C168 103(2) . . ?
C1C C79A C81A 111(2) . . ?
C79A C168 H16J 109.5 . . ?
C79A C168 H16K 109.5 . . ?
C79A C168 H16L 109.5 . . ?
H16J C168 H16K 109.5 . . ?
H16J C168 H16L 109.5 . . ?
H16K C168 H16L 109.5 . . ?
C79A C81A H81D 109.5 . . ?
C79A C81A H81E 109.5 . . ?
C79A C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C79A C1C H1CA 109.5 . . ?
C79A C1C H1CB 109.5 . . ?
C79A C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C63 C169 C1D 105.1(12) . . ?
C9A C169 C63 109.8(12) . . ?
C9A C169 C1D 111.5(13) . . ?
C9A C169 C75A 106.9(13) . . ?
C75A C169 C63 113.3(13) . . ?
C75A C169 C1D 110.2(14) . . ?
C169 C9A H9AA 109.5 . . ?
C169 C9A H9AB 109.5 . . ?
C169 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C169 C1D H1DA 109.5 . . ?
C169 C1D H1DB 109.5 . . ?
C169 C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C169 C75A H75D 109.5 . . ?
C169 C75A H75E 109.5 . . ?
C169 C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
H17A C170 H17B 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C1E C170 H17A 109.5 . . ?
C1E C170 H17B 109.5 . . ?
C1E C170 H17C 109.5 . . ?
C170 C1E H1EA 97.4 . . ?
C170 C1E H1EB 97.4 . . ?
C170 C1E C1F 156(2) . . ?
H1EA C1E H1EB 103.6 . . ?
C1F C1E H1EA 97.4 . . ?
C1F C1E H1EB 97.4 . . ?
H15O C15A H15P 106.8 . . ?
C69A C15A H15O 107.1 . . ?
C69A C15A H15P 107.1 . . ?
C69A C15A C1F 121(2) . . ?
C1F C15A H15O 107.1 . . ?
C1F C15A H15P 107.1 . . ?
C15A C69A H69D 109.5 . . ?
C15A C69A H69E 109.5 . . ?
C15A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
N5 C1F H1F 100.7 . . ?
C1E C1F N5 111.0(14) . . ?
C1E C1F C15A 126.6(18) . . ?
C1E C1F H1F 100.7 . . ?
C15A C1F N5 112.0(16) . . ?
C15A C1F H1F 100.7 . . ?
C51 C31A H31D 109.5 . . ?
C51 C31A H31E 109.5 . . ?
C51 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C51 C17A H17G 109.5 . . ?
C51 C17A H17H 109.5 . . ?
C51 C17A H17I 109.5 . . ?
H17G C17A H17H 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?
C51 C171 H17J 109.5 . . ?
C51 C171 H17K 109.5 . . ?
C51 C171 H17L 109.5 . . ?
H17J C171 H17K 109.5 . . ?
H17J C171 H17L 109.5 . . ?
H17K C171 H17L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C16 C60 -175.5(8) . . . . ?
N1 C6 C16 C104 1.0(13) . . . . ?
N1 C74 C88 C28 -118.7(10) . . . . ?
N1 C74 C88 C48 59.3(12) . . . . ?
N4 C14 C20 C72 4.1(11) . . . . ?
N4 C14 C162 C12 2.7(16) . . . . ?
N4 C14 C162 C96 177.2(9) . . . . ?
N4 C50 C72 C20 0.2(11) . . . . ?
N6 C42 C68 C102 -0.9(17) . . . . ?
N6 C42 C68 C89 170.6(9) . . . . ?
N6 C48 C88 C28 3.9(17) . . . . ?
N6 C48 C88 C74 -174.0(9) . . . . ?
N8 C32 C148 C97 5.5(19) . . . . ?
N8 C32 C83 C87 1.3(13) . . . . ?
N8 C102 C87 C83 0.1(13) . . . . ?
N10 C38 C130 C152 -0.4(12) . . . . ?
N10 C46 C152 C130 -2.9(12) . . . . ?
N12 C12 C54 C90 1.5(11) . . . . ?
N12 C12 C162 C14 3.4(16) . . . . ?
N12 C12 C162 C96 -171.3(9) . . . . ?
N12 C58 C90 C54 -1.1(11) . . . . ?
N12 C58 C158 C146 -2.3(18) . . . . ?
N14 C146 C158 C58 -4.9(18) . . . . ?
N7 C116 C95 C136 -177.3(8) . . . . ?
N2 C52 C160 C103 -2.9(12) . . . . ?
N2 C52 C91 C118 -3.4(18) . . . . ?
N2 C52 C91 C99 175.2(10) . . . . ?
N2 C97 C103 C160 -2.3(12) . . . . ?
N9 C28 C88 C48 9.4(17) . . . . ?
N9 C28 C88 C74 -172.7(10) . . . . ?
N9 C28 C140 C101 -0.4(12) . . . . ?
N9 C118 C91 C52 -6.7(18) . . . . ?
N9 C118 C91 C99 174.7(10) . . . . ?
N9 C118 C101 C140 0.3(12) . . . . ?
N5 C123 C159 C145 87(3) . . . . ?
N11 C119 C5 C19 9(3) . . . . ?
N11 C119 C41 C37 -23(3) . . . . ?
C1 C4 C26 C22 -174.8(9) . . . . ?
C1 C4 C26 C60 0.5(14) . . . . ?
C1 C4 C80 O1 -5.9(15) . . . . ?
C1 C4 C80 N5 173.5(9) . . . . ?
C1 C6 C16 C60 2.0(13) . . . . ?
C1 C6 C16 C104 178.5(8) . . . . ?
C4 C1 C6 N1 176.3(9) . . . . ?
C4 C1 C6 C16 -1.3(13) . . . . ?
C4 C26 C60 C16 0.2(13) . . . . ?
C4 C26 C60 C94 -178.4(9) . . . . ?
C6 N1 C74 C64 -3.5(14) . . . . ?
C6 N1 C74 C88 177.8(8) . . . . ?
C6 C1 C4 C26 0.1(14) . . . . ?
C6 C1 C4 C80 -174.9(9) . . . . ?
C6 C16 C60 C26 -1.5(13) . . . . ?
C6 C16 C60 C94 177.1(8) . . . . ?
C6 C16 C104 C64 -0.4(13) . . . . ?
C6 C16 C104 C70 -179.7(8) . . . . ?
C8 C116 C95 C136 -2.0(14) . . . . ?
N3 C55 C127 C67 -172.0(11) . . . . ?
N3 C55 C73 C143 52.1(17) . . . . ?
C10 C24 C42 N6 -2.4(11) . . . . ?
C10 C24 C42 C68 178.4(9) . . . . ?
C10 C48 C88 C28 -178.9(10) . . . . ?
C10 C48 C88 C74 3.2(14) . . . . ?
C12 N12 C58 C90 2.1(11) . . . . ?
C12 N12 C58 C158 -172.8(10) . . . . ?
C12 C54 C90 C58 -0.2(12) . . . . ?
C14 N4 C50 C18 179.1(9) . . . . ?
C14 N4 C50 C72 2.4(11) . . . . ?
C14 C20 C72 C50 -2.5(10) . . . . ?
C16 C60 C94 C56 2.1(13) . . . . ?
C16 C60 C94 C82 -176.8(8) . . . . ?
C18 C46 C152 C130 175.9(10) . . . . ?
C18 C50 C72 C20 -176.7(9) . . . . ?
C20 C14 C162 C12 -172.8(9) . . . . ?
C20 C14 C162 C96 1.7(15) . . . . ?
C22 C26 C60 C16 175.5(9) . . . . ?
C22 C26 C60 C94 -3.1(14) . . . . ?
C24 C10 C48 N6 0.4(11) . . . . ?
C24 C10 C48 C88 -177.4(9) . . . . ?
C24 C42 C68 C102 178.2(10) . . . . ?
C24 C42 C68 C89 -10.3(16) . . . . ?
C26 C4 C80 O1 179.1(9) . . . . ?
C26 C4 C80 N5 -1.4(14) . . . . ?
C26 C22 C92 C82 -1.6(15) . . . . ?
C26 C22 C124 O8 180.0(10) . . . . ?
C26 C22 C124 N5 0.8(14) . . . . ?
C26 C60 C94 C56 -179.4(9) . . . . ?
C26 C60 C94 C82 1.7(13) . . . . ?
C28 N9 C118 C91 -178.2(10) . . . . ?
C28 N9 C118 C101 -0.6(11) . . . . ?
C28 C140 C101 C118 0.1(12) . . . . ?
C30 C38 C130 C152 -178.4(11) . . . . ?
C30 C122 C3 C13 179.7(10) . . . . ?
C32 N8 C102 C68 -176.0(9) . . . . ?
C32 N8 C102 C87 0.7(11) . . . . ?
C32 C148 C97 N2 5.7(18) . . . . ?
C32 C148 C97 C103 174.9(11) . . . . ?
C32 C83 C87 C102 -0.8(13) . . . . ?
C34 C40 C66 N7 -179.2(9) . . . . ?
C34 C40 C66 C18 -3.0(14) . . . . ?
C34 C40 C120 C8 178.5(8) . . . . ?
C34 C40 C120 C78 1.9(13) . . . . ?
C34 C144 C150 O4 -2.4(17) . . . . ?
C34 C144 C150 N11 -178.9(9) . . . . ?
N13 C29 C151 C39 -47(2) . . . . ?
N13 C29 C153 C163 51(2) . . . . ?
C36 C106 C132 N14 0.4(12) . . . . ?
C36 C106 C132 C30 178.6(10) . . . . ?
C36 C146 C158 C58 170.4(10) . . . . ?
C38 N10 C46 C18 -176.0(9) . . . . ?
C38 N10 C46 C152 2.7(11) . . . . ?
C38 C30 C122 C112 48.1(15) . . . . ?
C38 C30 C122 C3 -130.2(11) . . . . ?
C38 C30 C132 N14 4.7(16) . . . . ?
C38 C30 C132 C106 -173.2(10) . . . . ?
C38 C130 C152 C46 2.0(12) . . . . ?
C40 C34 C144 C114 1.1(15) . . . . ?
C40 C34 C144 C150 -176.4(9) . . . . ?
C42 N6 C48 C10 -1.9(10) . . . . ?
C42 N6 C48 C88 175.7(10) . . . . ?
C42 C68 C102 N8 -13.1(16) . . . . ?
C42 C68 C102 C87 170.8(10) . . . . ?
C42 C68 C89 C156 136.1(11) . . . . ?
C42 C68 C89 C53 -45.5(16) . . . . ?
C44 C96 C108 C85 3.6(16) . . . . ?
C44 C96 C162 C12 -130.1(10) . . . . ?
C44 C96 C162 C14 55.1(13) . . . . ?
C44 C11 C105 C121 51.1(14) . . . . ?
C44 C11 C105 C133 177.6(11) . . . . ?
C44 C11 C105 C139 -62.4(13) . . . . ?
C44 C11 C105 C167 -125.0(19) . . . . ?
C44 C11 C105 C1A 120.6(18) . . . . ?
C44 C11 C105 C1B 7(3) . . . . ?
C46 N10 C38 C30 176.6(10) . . . . ?
C46 N10 C38 C130 -1.5(11) . . . . ?
C46 C18 C50 N4 -7.1(16) . . . . ?
C46 C18 C50 C72 169.3(9) . . . . ?
C46 C18 C66 N7 -58.6(12) . . . . ?
C46 C18 C66 C40 124.8(10) . . . . ?
C48 N6 C42 C24 2.7(11) . . . . ?
C48 N6 C42 C68 -178.1(9) . . . . ?
C48 C10 C24 C42 1.2(11) . . . . ?
C50 N4 C14 C20 -3.9(10) . . . . ?
C50 N4 C14 C162 -179.8(10) . . . . ?
C50 C18 C46 N10 -2.1(16) . . . . ?
C50 C18 C46 C152 179.4(10) . . . . ?
C50 C18 C66 N7 117.8(10) . . . . ?
C50 C18 C66 C40 -58.8(12) . . . . ?
C52 N2 C97 C148 171.1(10) . . . . ?
C52 N2 C97 C103 0.5(12) . . . . ?
C52 C160 C103 C97 3.2(12) . . . . ?
C52 C91 C99 C109 -57.4(16) . . . . ?
C52 C91 C99 C111 122.4(13) . . . . ?
C54 C12 C162 C14 178.9(9) . . . . ?
C54 C12 C162 C96 4.3(16) . . . . ?
C56 C70 C104 C16 2.7(13) . . . . ?
C56 C70 C104 C64 -176.6(9) . . . . ?
C56 C70 C134 C62 -0.7(14) . . . . ?
C56 C70 C134 C126 -179.8(9) . . . . ?
C58 N12 C12 C54 -2.2(11) . . . . ?
C58 N12 C12 C162 174.1(9) . . . . ?
C60 C16 C104 C64 176.2(8) . . . . ?
C60 C16 C104 C70 -3.1(13) . . . . ?
C62 C76 C86 C56 -1.5(15) . . . . ?
C64 C74 C88 C28 62.6(13) . . . . ?
C64 C74 C88 C48 -119.4(10) . . . . ?
C66 N7 C116 C8 1.8(13) . . . . ?
C66 N7 C116 C95 177.2(9) . . . . ?
C66 C18 C46 N10 174.0(9) . . . . ?
C66 C18 C46 C152 -4.5(14) . . . . ?
C66 C18 C50 N4 176.8(9) . . . . ?
C66 C18 C50 C72 -6.8(14) . . . . ?
C66 C40 C120 C8 -3.3(12) . . . . ?
C66 C40 C120 C78 -179.9(8) . . . . ?
C68 C102 C87 C83 176.6(11) . . . . ?
C68 C89 C53 C63 178.2(12) . . . . ?
C70 C56 C86 C76 2.0(14) . . . . ?
C70 C56 C94 C60 -2.4(13) . . . . ?
C70 C56 C94 C82 176.4(9) . . . . ?
C74 N1 C6 C1 -176.4(8) . . . . ?
C74 N1 C6 C16 0.9(13) . . . . ?
C74 C64 C104 C16 -1.8(13) . . . . ?
C74 C64 C104 C70 177.4(8) . . . . ?
C74 C64 C43 C126 -179.4(9) . . . . ?
C76 C62 C134 C70 1.2(15) . . . . ?
C76 C62 C134 C126 -179.7(10) . . . . ?
C76 C62 C47 O6 0.7(17) . . . . ?
C76 C62 C47 N13 -177.8(10) . . . . ?
C78 C114 C144 C34 1.5(15) . . . . ?
C78 C114 C144 C150 179.0(9) . . . . ?
C78 C128 C164 C45 -0.8(14) . . . . ?
C80 N5 C124 O8 178.5(10) . . . . ?
C80 N5 C124 C22 -2.2(15) . . . . ?
C80 N5 C123 C15 109(3) . . . . ?
C80 N5 C123 C159 -99(2) . . . . ?
C80 N5 C1F C1E -105(2) . . . . ?
C80 N5 C1F C15A 107(2) . . . . ?
C80 C4 C26 C22 0.1(14) . . . . ?
C80 C4 C26 C60 175.4(9) . . . . ?
C84 C114 C144 C34 -179.3(9) . . . . ?
C84 C114 C144 C150 -1.8(15) . . . . ?
C86 C56 C70 C104 176.9(8) . . . . ?
C86 C56 C70 C134 -0.9(13) . . . . ?
C86 C56 C94 C60 -179.1(9) . . . . ?
C86 C56 C94 C82 -0.2(14) . . . . ?
C88 C28 C140 C101 -179.7(10) . . . . ?
C90 C58 C158 C146 -176.3(10) . . . . ?
C92 C22 C26 C4 178.3(9) . . . . ?
C92 C22 C26 C60 3.0(14) . . . . ?
C92 C22 C124 O8 1.9(16) . . . . ?
C92 C22 C124 N5 -177.4(9) . . . . ?
C92 C82 C94 C56 -179.1(9) . . . . ?
C92 C82 C94 C60 -0.2(13) . . . . ?
C94 C56 C70 C104 0.0(13) . . . . ?
C94 C56 C70 C134 -177.8(8) . . . . ?
C94 C56 C86 C76 178.7(9) . . . . ?
C94 C82 C92 C22 0.2(14) . . . . ?
C96 C44 C11 C138 -1.1(16) . . . . ?
C96 C44 C11 C105 177.6(9) . . . . ?
C96 C108 C85 C138 -4.4(17) . . . . ?
C96 C108 C85 C25 179.4(10) . . . . ?
C98 C100 C136 C154 4.4(14) . . . . ?
C98 C100 C136 C95 180.0(9) . . . . ?
C98 C100 C142 C8 -179.0(9) . . . . ?
C98 C100 C142 C110 -0.9(14) . . . . ?
C98 C166 C49 C110 -2.8(16) . . . . ?
C100 C98 C166 C49 0.7(16) . . . . ?
C100 C98 C21 O5 -179.4(10) . . . . ?
C100 C98 C21 N3 -1.9(16) . . . . ?
C100 C136 C154 O2 173.4(10) . . . . ?
C100 C136 C154 N3 -4.5(14) . . . . ?
C100 C136 C95 C116 0.2(14) . . . . ?
C102 N8 C32 C148 -178.3(11) . . . . ?
C102 N8 C32 C83 -1.2(11) . . . . ?
C102 C68 C89 C156 -52.0(16) . . . . ?
C102 C68 C89 C53 126.4(12) . . . . ?
C104 C16 C60 C26 -177.8(8) . . . . ?
C104 C16 C60 C94 0.7(13) . . . . ?
C104 C64 C74 N1 4.0(14) . . . . ?
C104 C64 C74 C88 -177.4(9) . . . . ?
C104 C64 C43 C126 1.1(14) . . . . ?
C104 C70 C134 C62 -178.6(9) . . . . ?
C104 C70 C134 C126 2.3(13) . . . . ?
C106 C36 C146 N14 -1.8(12) . . . . ?
C106 C36 C146 C158 -177.8(10) . . . . ?
C108 C96 C162 C12 55.0(14) . . . . ?
C108 C96 C162 C14 -119.8(11) . . . . ?
C108 C85 C25 C27 -1.1(17) . . . . ?
C108 C85 C25 C115 118.9(12) . . . . ?
C108 C85 C25 C61 -124.8(12) . . . . ?
C110 C128 C164 C45 -179.3(9) . . . . ?
C112 C122 C3 C13 1.5(17) . . . . ?
C112 C23 C7 C13 -1.2(19) . . . . ?
C112 C23 C59 C33 121.8(13) . . . . ?
C112 C23 C59 C71 3.6(19) . . . . ?
C112 C23 C59 C77 -122.1(13) . . . . ?
C114 C78 C120 C8 -176.0(8) . . . . ?
C114 C78 C120 C40 0.6(13) . . . . ?
C114 C78 C128 C110 177.1(9) . . . . ?
C114 C78 C128 C164 -1.4(13) . . . . ?
C114 C84 C45 C164 -0.5(16) . . . . ?
C114 C84 C107 N11 0.2(16) . . . . ?
C114 C84 C107 O7 -177.8(11) . . . . ?
C114 C144 C150 O4 180.0(10) . . . . ?
C114 C144 C150 N11 3.5(14) . . . . ?
C116 N7 C66 C18 -178.4(8) . . . . ?
C116 N7 C66 C40 -2.0(14) . . . . ?
C116 C8 C120 C40 3.4(13) . . . . ?
C116 C8 C120 C78 -180.0(8) . . . . ?
C116 C8 C142 C100 -2.1(13) . . . . ?
C116 C8 C142 C110 179.9(8) . . . . ?
C118 N9 C28 C88 179.9(10) . . . . ?
C118 N9 C28 C140 0.6(11) . . . . ?
C118 C91 C99 C109 121.2(12) . . . . ?
C118 C91 C99 C111 -59.0(15) . . . . ?
C120 C8 C116 N7 -2.6(13) . . . . ?
C120 C8 C116 C95 -177.9(9) . . . . ?
C120 C8 C142 C100 178.7(8) . . . . ?
C120 C8 C142 C110 0.7(13) . . . . ?
C120 C40 C66 N7 2.7(14) . . . . ?
C120 C40 C66 C18 179.0(8) . . . . ?
C120 C78 C114 C84 178.5(9) . . . . ?
C120 C78 C114 C144 -2.3(13) . . . . ?
C120 C78 C128 C110 1.4(14) . . . . ?
C120 C78 C128 C164 -177.0(8) . . . . ?
C122 C30 C38 N10 -170.0(9) . . . . ?
C122 C30 C38 C130 7.6(17) . . . . ?
C122 C30 C132 N14 179.9(9) . . . . ?
C122 C30 C132 C106 1.9(16) . . . . ?
C122 C112 C23 C7 -1.5(17) . . . . ?
C122 C112 C23 C59 176.5(11) . . . . ?
C122 C3 C13 C51 180.0(10) . . . . ?
C122 C3 C13 C7 -4.0(17) . . . . ?
C124 N5 C80 O1 -178.0(10) . . . . ?
C124 N5 C80 C4 2.6(15) . . . . ?
C124 N5 C123 C15 -69(3) . . . . ?
C124 N5 C123 C159 82(2) . . . . ?
C124 N5 C1F C1E 88(2) . . . . ?
C124 N5 C1F C15A -59(2) . . . . ?
C124 C22 C26 C4 0.2(14) . . . . ?
C124 C22 C26 C60 -175.1(9) . . . . ?
C124 C22 C92 C82 176.5(9) . . . . ?
C128 C78 C114 C84 2.7(14) . . . . ?
C128 C78 C114 C144 -178.0(9) . . . . ?
C128 C78 C120 C8 -0.3(13) . . . . ?
C128 C78 C120 C40 176.3(8) . . . . ?
C128 C110 C142 C8 0.4(13) . . . . ?
C128 C110 C142 C100 -177.6(9) . . . . ?
C128 C110 C49 C166 179.2(9) . . . . ?
C128 C164 C45 C84 1.8(16) . . . . ?
C132 N14 C146 C36 2.0(11) . . . . ?
C132 N14 C146 C158 177.7(10) . . . . ?
C132 C30 C38 N10 5.1(17) . . . . ?
C132 C30 C38 C130 -177.3(10) . . . . ?
C132 C30 C122 C112 -127.2(11) . . . . ?
C132 C30 C122 C3 54.5(14) . . . . ?
C134 C62 C76 C86 -0.1(15) . . . . ?
C134 C62 C47 O6 -179.5(10) . . . . ?
C134 C62 C47 N13 2.0(16) . . . . ?
C134 C70 C104 C16 -179.5(8) . . . . ?
C134 C70 C104 C64 1.3(13) . . . . ?
C134 C126 C43 C64 2.6(15) . . . . ?
C134 C126 C93 O3 -178.2(11) . . . . ?
C134 C126 C93 N13 1.6(15) . . . . ?
C136 C100 C142 C8 0.3(13) . . . . ?
C136 C100 C142 C110 178.4(8) . . . . ?
C138 C85 C25 C27 -177.3(11) . . . . ?
C138 C85 C25 C115 -57.3(14) . . . . ?
C138 C85 C25 C61 59.1(15) . . . . ?
C138 C11 C105 C121 -130.2(12) . . . . ?
C138 C11 C105 C133 -3.7(16) . . . . ?
C138 C11 C105 C139 116.3(12) . . . . ?
C138 C11 C105 C167 54(2) . . . . ?
C138 C11 C105 C1A -60.7(19) . . . . ?
C138 C11 C105 C1B -175(2) . . . . ?
C140 C28 C88 C48 -171.5(10) . . . . ?
C140 C28 C88 C74 6.4(15) . . . . ?
C142 C8 C116 N7 178.2(8) . . . . ?
C142 C8 C116 C95 2.9(13) . . . . ?
C142 C8 C120 C40 -177.4(8) . . . . ?
C142 C8 C120 C78 -0.8(13) . . . . ?
C142 C100 C136 C154 -174.9(9) . . . . ?
C142 C100 C136 C95 0.6(14) . . . . ?
C142 C110 C128 C78 -1.5(13) . . . . ?
C142 C110 C128 C164 176.9(9) . . . . ?
C142 C110 C49 C166 2.9(14) . . . . ?
C144 C34 C40 C66 179.1(9) . . . . ?
C144 C34 C40 C120 -2.8(14) . . . . ?
C146 N14 C132 C30 -179.7(10) . . . . ?
C146 N14 C132 C106 -1.4(10) . . . . ?
C146 C36 C106 C132 0.8(12) . . . . ?
C148 C32 C83 C87 178.6(10) . . . . ?
C148 C97 C103 C160 -173.1(10) . . . . ?
C150 N11 C107 O7 179.9(10) . . . . ?
C150 N11 C107 C84 1.9(17) . . . . ?
C150 N11 C119 C5 -92.4(16) . . . . ?
C150 N11 C119 C41 97.0(15) . . . . ?
C154 N3 C21 O5 179.3(10) . . . . ?
C154 N3 C21 C98 1.7(16) . . . . ?
C154 N3 C55 C127 107.0(12) . . . . ?
C154 N3 C55 C73 -115.5(12) . . . . ?
C154 C136 C95 C116 175.7(9) . . . . ?
C156 C89 C53 C63 -3(2) . . . . ?
C156 C117 C65 C63 -5(2) . . . . ?
C158 C58 C90 C54 173.9(10) . . . . ?
C160 C52 C91 C118 -178.0(10) . . . . ?
C160 C52 C91 C99 0.5(18) . . . . ?
C162 C12 C54 C90 -174.7(10) . . . . ?
C162 C14 C20 C72 -179.7(9) . . . . ?
C162 C96 C108 C85 178.5(10) . . . . ?
C166 C98 C100 C136 -178.1(9) . . . . ?
C166 C98 C100 C142 1.2(15) . . . . ?
C166 C98 C21 O5 -2.5(17) . . . . ?
C166 C98 C21 N3 175.0(9) . . . . ?
C83 C32 C148 C97 -171.2(10) . . . . ?
C21 N3 C154 O2 -176.4(11) . . . . ?
C21 N3 C154 C136 1.4(15) . . . . ?
C21 N3 C55 C127 -78.7(14) . . . . ?
C21 N3 C55 C73 58.7(14) . . . . ?
C21 C98 C100 C136 -1.2(15) . . . . ?
C21 C98 C100 C142 178.1(9) . . . . ?
C21 C98 C166 C49 -176.3(10) . . . . ?
C85 C138 C11 C44 0.4(17) . . . . ?
C85 C138 C11 C105 -178.3(10) . . . . ?
C43 C64 C74 N1 -175.6(9) . . . . ?
C43 C64 C74 C88 3.1(14) . . . . ?
C43 C64 C104 C16 177.8(8) . . . . ?
C43 C64 C104 C70 -3.0(14) . . . . ?
C43 C126 C134 C62 176.6(9) . . . . ?
C43 C126 C134 C70 -4.3(15) . . . . ?
C43 C126 C93 O3 2.9(17) . . . . ?
C43 C126 C93 N13 -177.3(10) . . . . ?
C11 C44 C96 C108 -0.8(16) . . . . ?
C11 C44 C96 C162 -175.8(9) . . . . ?
C11 C138 C85 C108 2.3(17) . . . . ?
C11 C138 C85 C25 178.6(10) . . . . ?
C89 C68 C102 N8 175.5(10) . . . . ?
C89 C68 C102 C87 -0.6(17) . . . . ?
C89 C156 C117 C113 -179.6(12) . . . . ?
C89 C156 C117 C65 5(2) . . . . ?
C89 C53 C63 C65 3(2) . . . . ?
C89 C53 C63 C131 158.6(17) . . . . ?
C89 C53 C63 C169 -167.7(13) . . . . ?
C45 C84 C114 C78 -1.8(15) . . . . ?
C45 C84 C114 C144 179.0(10) . . . . ?
C45 C84 C107 N11 -178.9(10) . . . . ?
C45 C84 C107 O7 3.1(18) . . . . ?
C91 C52 C160 C103 172.4(11) . . . . ?
C91 C118 C101 C140 177.9(10) . . . . ?
C91 C99 C109 C57 -179.8(11) . . . . ?
C91 C99 C111 C129 179.1(11) . . . . ?
C23 C112 C122 C30 -176.9(10) . . . . ?
C23 C112 C122 C3 1.4(17) . . . . ?
C93 N13 C47 O6 178.8(10) . . . . ?
C93 N13 C47 C62 -2.7(18) . . . . ?
C93 N13 C29 C151 -59.1(18) . . . . ?
C93 N13 C29 C153 70.8(17) . . . . ?
C93 C126 C134 C62 -2.3(15) . . . . ?
C93 C126 C134 C70 176.8(9) . . . . ?
C93 C126 C43 C64 -178.5(10) . . . . ?
C47 N13 C93 O3 -179.3(11) . . . . ?
C47 N13 C93 C126 0.9(16) . . . . ?
C47 N13 C29 C151 119.0(14) . . . . ?
C47 N13 C29 C153 -111.2(14) . . . . ?
C47 C62 C76 C86 179.7(10) . . . . ?
C47 C62 C134 C70 -178.6(9) . . . . ?
C47 C62 C134 C126 0.5(15) . . . . ?
C95 C136 C154 O2 -2.3(16) . . . . ?
C95 C136 C154 N3 179.9(9) . . . . ?
C3 C13 C7 C23 3.9(19) . . . . ?
C97 N2 C52 C160 1.5(11) . . . . ?
C97 N2 C52 C91 -174.1(10) . . . . ?
C49 C110 C128 C78 -177.7(9) . . . . ?
C49 C110 C128 C164 0.7(15) . . . . ?
C49 C110 C142 C8 176.9(8) . . . . ?
C49 C110 C142 C100 -1.2(13) . . . . ?
C99 C109 C57 C2 -2(2) . . . . ?
C99 C109 C57 C79 -173.5(14) . . . . ?
C99 C109 C57 C79A -178.6(13) . . . . ?
C99 C111 C129 C2 3.2(19) . . . . ?
C99 C111 C129 C137 -176.5(12) . . . . ?
C101 C118 C91 C52 176.1(11) . . . . ?
C101 C118 C91 C99 -2.5(17) . . . . ?
C51 C13 C7 C23 179.9(11) . . . . ?
C53 C63 C65 C117 1(2) . . . . ?
C53 C63 C131 C135 -39(3) . . . . ?
C53 C63 C131 C9 81(2) . . . . ?
C53 C63 C131 C75 -165(2) . . . . ?
C53 C63 C169 C9A 57.3(19) . . . . ?
C53 C63 C169 C1D -62.8(17) . . . . ?
C53 C63 C169 C75A 176.8(14) . . . . ?
C107 N11 C150 O4 179.9(11) . . . . ?
C107 N11 C150 C144 -3.7(16) . . . . ?
C107 N11 C119 C5 89.7(16) . . . . ?
C107 N11 C119 C41 -80.9(17) . . . . ?
C107 C84 C114 C78 179.1(10) . . . . ?
C107 C84 C114 C144 -0.1(15) . . . . ?
C107 C84 C45 C164 178.6(10) . . . . ?
C109 C99 C111 C129 -1.1(19) . . . . ?
C109 C57 C2 C129 5(3) . . . . ?
C109 C57 C79 C155 -62(2) . . . . ?
C109 C57 C79 C81 179.0(16) . . . . ?
C109 C57 C79 C165 45(2) . . . . ?
C109 C57 C79A C168 -127.3(18) . . . . ?
C109 C57 C79A C81A 113.0(19) . . . . ?
C109 C57 C79A C1C -14(2) . . . . ?
C55 N3 C154 O2 -2.5(16) . . . . ?
C55 N3 C154 C136 175.3(9) . . . . ?
C55 N3 C21 O5 5.8(16) . . . . ?
C55 N3 C21 C98 -171.9(10) . . . . ?
C111 C99 C109 C57 0.4(18) . . . . ?
C111 C129 C137 C35 164.5(12) . . . . ?
C111 C129 C137 C157 -64.6(18) . . . . ?
C111 C129 C137 C161 50.5(18) . . . . ?
C7 C23 C59 C33 -60.3(17) . . . . ?
C7 C23 C59 C71 -178.5(12) . . . . ?
C7 C23 C59 C77 55.9(17) . . . . ?
C113 C117 C65 C63 179.0(12) . . . . ?
C57 C2 C129 C111 -6(2) . . . . ?
C57 C2 C129 C137 174.0(16) . . . . ?
C29 N13 C93 O3 -1.4(19) . . . . ?
C29 N13 C93 C126 178.8(11) . . . . ?
C29 N13 C47 O6 0.8(17) . . . . ?
C29 N13 C47 C62 179.3(11) . . . . ?
C117 C156 C89 C68 177.7(11) . . . . ?
C117 C156 C89 C53 -1(2) . . . . ?
C59 C23 C7 C13 -179.2(12) . . . . ?
C119 N11 C150 O4 2.1(17) . . . . ?
C119 N11 C150 C144 178.6(10) . . . . ?
C119 N11 C107 O7 -2.4(17) . . . . ?
C119 N11 C107 C84 179.6(11) . . . . ?
C15 C123 C159 C145 -122(3) . . . . ?
C123 N5 C80 O1 3.5(18) . . . . ?
C123 N5 C80 C4 -175.9(12) . . . . ?
C123 N5 C124 O8 -2.8(17) . . . . ?
C123 N5 C124 C22 176.4(11) . . . . ?
C31 C51 C13 C3 -125.5(14) . . . . ?
C31 C51 C13 C7 58.6(17) . . . . ?
C125 C51 C13 C3 -7.1(16) . . . . ?
C125 C51 C13 C7 177.0(12) . . . . ?
C127 C55 C73 C143 -176.5(13) . . . . ?
C2 C57 C79 C155 126.5(18) . . . . ?
C2 C57 C79 C81 8(2) . . . . ?
C2 C57 C79 C165 -126.2(19) . . . . ?
C2 C57 C79A C168 58(3) . . . . ?
C2 C57 C79A C81A -62(3) . . . . ?
C2 C57 C79A C1C 171(2) . . . . ?
C2 C129 C137 C35 -15(2) . . . . ?
C2 C129 C137 C157 115.8(18) . . . . ?
C2 C129 C137 C161 -129.1(17) . . . . ?
C65 C63 C131 C135 114(2) . . . . ?
C65 C63 C131 C9 -127(2) . . . . ?
C65 C63 C131 C75 -13(3) . . . . ?
C65 C63 C169 C9A -113.0(15) . . . . ?
C65 C63 C169 C1D 126.9(13) . . . . ?
C65 C63 C169 C75A 6(2) . . . . ?
C131 C63 C65 C117 -149(2) . . . . ?
C17 C51 C13 C3 107.7(13) . . . . ?
C17 C51 C13 C7 -68.3(14) . . . . ?
C69 C15 C123 N5 -25(4) . . . . ?
C69 C15 C123 C159 -173(3) . . . . ?
C141 C113 C117 C156 -108.2(15) . . . . ?
C141 C113 C117 C65 67.2(15) . . . . ?
C73 C55 C127 C67 57.3(18) . . . . ?
C147 C113 C117 C156 8.9(19) . . . . ?
C147 C113 C117 C65 -175.7(13) . . . . ?
C149 C113 C117 C156 129.9(14) . . . . ?
C149 C113 C117 C65 -54.7(17) . . . . ?
C151 C29 C153 C163 -179.2(14) . . . . ?
C153 C29 C151 C39 -176.0(14) . . . . ?
C5 C119 C41 C37 169(2) . . . . ?
C41 C119 C5 C19 177(2) . . . . ?
C79 C57 C2 C129 177.6(15) . . . . ?
C79A C57 C2 C129 -180.0(18) . . . . ?
C169 C63 C65 C117 172.4(14) . . . . ?
C170 C1E C1F N5 151(5) . . . . ?
C170 C1E C1F C15A -67(7) . . . . ?
C69A C15A C1F N5 -47(4) . . . . ?
C69A C15A C1F C1E 171(3) . . . . ?
C1F N5 C80 O1 16.9(16) . . . . ?
C1F N5 C80 C4 -162.5(10) . . . . ?
C1F N5 C124 O8 -16.8(17) . . . . ?
C1F N5 C124 C22 162.4(11) . . . . ?
C31A C51 C13 C3 -164(2) . . . . ?
C31A C51 C13 C7 20(3) . . . . ?
C17A C51 C13 C3 81(3) . . . . ?
C17A C51 C13 C7 -95(3) . . . . ?
C171 C51 C13 C3 -56(3) . . . . ?
C171 C51 C13 C7 128(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.493 -0.238 0.258 2197.1 685.8 ?
2 0.206 0.855 0.277 8.8 0.0 ?
3 0.794 0.145 0.723 8.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
