####################################################################### 
# 
# 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_ck-6n-qdi-c60-new_auto
_database_code_depnum_ccdc_archive 'CCDC 2504270'
loop_
_audit_author_name
_audit_author_address
'Jiangtao Chan'
;Tsinghua University
China
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2025-12-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMN02_ck-6n-qdi-c60-new_auto 
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The crystal exhibits a little twinning.
;
_vrf_PLAT097_ck-6n-qdi-c60-new_auto 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.79 eA-3
RESPONSE: The crystal exhibits a little twinning.
;
_vrf_PLAT098_ck-6n-qdi-c60-new_auto 
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -0.98 eA-3
RESPONSE: The crystal exhibits a little twinning.
;
_vrf_PLAT230_ck-6n-qdi-c60-new_auto 
;
PROBLEM: Hirshfeld Test Diff for    C4A      --C5A      .        7.4 s.u.
RESPONSE: The crystal exhibits a little twinning.
;
_vrf_PLAT340_ck-6n-qdi-c60-new_auto 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01093 Ang.
RESPONSE: The crystal exhibits a little twinning.
;
# Added during the CSD deposition process: Thursday 20 November 2025 06:10 AM
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        6N-QDI@C60
_chemical_formula_moiety         'C92 H64 F12 N8 O4, 2(C H4 O), C60'
_chemical_formula_sum            'C154 H72 F12 N8 O6'
_chemical_formula_weight         2358.19
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.56940(10)
_cell_length_b                   15.60780(10)
_cell_length_c                   24.9813(2)
_cell_angle_alpha                102.6500(10)
_cell_angle_beta                 92.2140(10)
_cell_angle_gamma                100.5210(10)
_cell_volume                     5058.46(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    74871
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0630
_cell_measurement_theta_min      2.9390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.134a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            183474
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.489
_diffrn_reflns_theta_min         2.959
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17137
_reflns_number_total             20310
_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       'CrysAlisPro 1.171.43.134a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.134a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.134a (Rigaku OD, 2024)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.791
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1680
_refine_ls_number_reflns         20310
_refine_ls_number_restraints     707
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.1187
_refine_ls_restrained_S_all      1.146
_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)+(0.0362P)²+32.9140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.2463
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C58A-C41A = C58A-C57A = C57A-C56A = C56A-C43A = C43A-C42A = C42A-C41A = C46A-
 C42A = C41A-C40A = C40A-C39A = C47A-C39A = C47A-C46A = C46A-C45A = C45A-C44A =
 C44A-C43A = C56A-C55A = C55A-C19A = C20A-C19A = C57A-C20A = C21A-C20A = C29A-
 C21A = C30A-C29A = C58A-C30A = C31A-C30A = C32A-C31A = C32A-C27A = C28A-C27A =
 C29A-C28A = C28A-C23A = C23A-C22A = C22A-C21A = C22A-C17A = C18A-C17A = C19A-
 C18A = C18A-C10A = C9A-C10A = C9A-C54A = C55A-C54A = C54A-C53A = C53A-C44A =
 C53A-C52A = C8A-C52A = C9A-C8A = C8A-C7A = C7A-C6A = C6A-C5A = C5A-C51A = C52A-
 C51A = C51A-C50A = C50A-C45A = C50A-C49A = C4A-C49A = C5A-C4A = C49A-C48A =
 C48A-C47A = C39A-C38A = C38A-C37A = C48A-C37A = C37A-C36A = C3A-C36A = C4A-C3A
 = C3A-C2A = C59A-C2A = C59A-C35A = C36A-C35A = C35A-C34A = C34A-C33A = C38A-
 C33A = C33A-C32A = C40A-C31A = C34A-C26A = C27A-C26A = C60A-C59A = C60A-C25A =
 C26A-C25A = C25A-C24A = C24A-C23A = C24A-C15A = C15A-C14A = C60A-C14A = C14A-
 C13A = C1A-C13A = C2A-C1A = C6A-C1A = C7A-C12A = C13A-C12A = C12A-C11A = C11A-
 C10A = C16A-C11A = C16A-C15A = C17A-C16A
 1.39 with sigma of 0.01
 C78A-C77 = C79A-C78A = C80A-C79A
 1.54 with sigma of 0.01
 H74B-C74
 1.54 with sigma of 0.01
 C27-C22 = C27-C26 = C26-C25 = C25-C24 = C24-C23 = C23-C22
 1.39 with sigma of 0.01
 C7A-C8A
 1.39 with sigma of 0.01
 C17A-C22A
 1.39 with sigma of 0.01
 C25A-C60A
 1.39 with sigma of 0.01
 C43A-C56A = C56A-C57A
 1.39 with sigma of 0.01
3. Rigid bond restraints
 C1A, C13A, C12A, C14A, C15A, C60A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C17A, C18A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27A, C26A, C28A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C40A, C41A, C42A, C46A, C58A, C43A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C53A, C52A, C51A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C21, C28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30A, C29A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59A, C60A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim
C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim
C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim
C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim
C58A \\sim C59A \\sim C60A: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 1.7A
C76A \\sim C75A \\sim C74 \\sim C75 \\sim C76: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C29A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H74C)=Sof(H74D)=Sof(C75A)=Sof(H75C)=Sof(H75D)=Sof(C76A)=Sof(H76D)=
 Sof(H76E)=Sof(H76F)=1-FVAR(1)
 Sof(H74A)=Sof(H74B)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=
 Sof(H76C)=FVAR(1)
 Sof(H77C)=Sof(H77D)=Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80D)=
 Sof(H80E)=Sof(H80F)=Sof(C78A)=Sof(H78C)=Sof(H78D)=1-FVAR(2)
 Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C21(H21)
6.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C73(H73A,H73B), C74(H74A,
 H74B), C74(H74C,H74D), C75(H75A,H75B), C77(H77A,H77B), C77(H77C,H77D),
 C78(H78A,H78B), C79(H79A,H79B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
  C75A(H75C,H75D), C79A(H79C,H79D), C78A(H78C,H78D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C18(H18), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C38(H38), C66(H66), C68(H68),
  C70(H70), C82(H82), C84(H84), C86(H86)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C), C64(H64A,H64B,H64C), C76(H76A,H76B,
 H76C), C80(H80A,H80B,H80C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,
 H94B,H94C), C76A(H76D,H76E,H76F), C80A(H80D,H80E,H80F)
6.e Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O6(H6A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F1 F 0.4700(2) -0.0704(2) 0.61687(14) 0.0524(8) Uani 1 1 d . . . . .
F2 F 0.4006(2) -0.14362(18) 0.67299(14) 0.0500(8) Uani 1 1 d . . . . .
F3 F 0.5130(2) -0.02461(19) 0.70328(14) 0.0484(8) Uani 1 1 d . . . . .
F4 F 0.0592(2) -0.11155(19) 0.60731(16) 0.0596(9) Uani 1 1 d . . . . .
F5 F 0.0264(2) -0.0405(3) 0.68601(16) 0.0680(10) Uani 1 1 d . . . . .
F6 F 0.0279(2) 0.0203(2) 0.61713(15) 0.0550(9) Uani 1 1 d . . . . .
F7 F 0.4199(3) 0.9437(2) 0.8067(2) 0.0780(13) Uani 1 1 d . . . . .
F8 F 0.5024(3) 0.9779(3) 0.88524(19) 0.0865(13) Uani 1 1 d . . . . .
F9 F 0.5540(3) 1.04673(19) 0.82368(18) 0.0678(11) Uani 1 1 d . . . . .
F10 F 0.8779(3) 0.9630(2) 0.7892(2) 0.0756(12) Uani 1 1 d . . . . .
F11 F 0.8914(3) 0.8718(3) 0.83911(19) 0.0928(15) Uani 1 1 d . . . . .
F12 F 0.8801(2) 0.8269(2) 0.75270(18) 0.0737(11) Uani 1 1 d . . . . .
O1 O 0.7336(3) 0.2333(3) 0.43825(15) 0.0523(10) Uani 1 1 d . . . . .
O2 O 0.8397(3) 0.5369(3) 0.46553(16) 0.0553(10) Uani 1 1 d . . . . .
O3 O 0.6772(3) 0.2267(3) 0.99313(19) 0.0656(12) Uani 1 1 d . . . . .
O4 O 0.8009(3) 0.5265(3) 1.04964(15) 0.0509(9) Uani 1 1 d . . . . .
N1 N 0.7843(3) 0.3853(3) 0.45169(18) 0.0480(11) Uani 1 1 d . . . . .
N2 N 0.4275(3) 0.2214(2) 0.57047(15) 0.0316(8) Uani 1 1 d . . . . .
N3 N 0.3414(2) 0.2364(2) 0.70169(15) 0.0262(7) Uani 1 1 d . . . . .
N4 N 0.3932(3) 0.2227(2) 0.83608(15) 0.0276(7) Uani 1 1 d . . . . .
N5 N 0.7285(3) 0.3779(3) 1.02583(18) 0.0466(11) Uani 1 1 d . . . . .
N6 N 0.5936(3) 0.6362(2) 0.89645(15) 0.0312(8) Uani 1 1 d . . . . .
N7 N 0.5328(3) 0.6516(2) 0.76259(15) 0.0295(8) Uani 1 1 d . . . . .
N8 N 0.6075(3) 0.6388(2) 0.62964(16) 0.0337(8) Uani 1 1 d . . . . .
C1 C 0.8755(4) 0.3711(5) 0.4205(3) 0.0602(16) Uani 1 1 d . . . . .
H1 H 0.907938 0.432727 0.417694 0.072 Uiso 1 1 calc R U . . .
C2 C 0.8468(4) 0.3217(3) 0.3617(2) 0.0393(11) Uani 1 1 d . . . . .
C3 C 0.7667(4) 0.3407(3) 0.3328(2) 0.0373(10) Uani 1 1 d . . . . .
H3 H 0.726427 0.379756 0.351289 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7459(4) 0.3024(3) 0.2769(2) 0.0420(11) Uani 1 1 d . . . . .
H4 H 0.692013 0.316671 0.257362 0.050 Uiso 1 1 calc R U . . .
C5 C 0.8024(4) 0.2437(4) 0.2490(2) 0.0460(12) Uani 1 1 d . . . . .
H5 H 0.786442 0.216431 0.211050 0.055 Uiso 1 1 calc R U . . .
C6 C 0.8820(4) 0.2258(4) 0.2777(2) 0.0506(13) Uani 1 1 d . . . . .
H6 H 0.921890 0.186479 0.259137 0.061 Uiso 1 1 calc R U . . .
C7 C 0.9052(4) 0.2650(3) 0.3342(2) 0.0435(12) Uani 1 1 d . . . . .
H7 H 0.960703 0.252492 0.353423 0.052 Uiso 1 1 calc R U . . .
C8 C 0.9505(5) 0.3440(5) 0.4528(3) 0.072(2) Uani 1 1 d . . . . .
H8A H 0.964855 0.385690 0.489011 0.107 Uiso 1 1 calc R U . . .
H8B H 1.012318 0.344526 0.433807 0.107 Uiso 1 1 calc R U . . .
H8C H 0.924808 0.283421 0.457575 0.107 Uiso 1 1 calc R U . . .
C9 C 0.7161(4) 0.3076(4) 0.4577(2) 0.0444(12) Uani 1 1 d . . . . .
C10 C 0.6265(4) 0.3223(3) 0.48715(18) 0.0369(10) Uani 1 1 d . . . . .
C11 C 0.5627(4) 0.2502(3) 0.50133(18) 0.0359(10) Uani 1 1 d . . . . .
H11 H 0.572597 0.190681 0.488476 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4837(3) 0.2674(3) 0.53492(18) 0.0316(9) Uani 1 1 d . . . . .
C13 C 0.3814(3) 0.2827(3) 0.60751(18) 0.0290(9) Uani 1 1 d . . . . .
C14 C 0.3458(3) 0.2896(3) 0.66171(18) 0.0271(9) Uani 1 1 d . . . . .
C15 C 0.3353(3) 0.2912(3) 0.75503(18) 0.0257(8) Uani 1 1 d . . . . .
C16 C 0.3577(3) 0.2854(3) 0.81063(18) 0.0262(8) Uani 1 1 d . . . . .
C17 C 0.4445(3) 0.2693(3) 0.88773(17) 0.0279(9) Uani 1 1 d . . . . .
C18 C 0.5177(3) 0.2493(3) 0.92206(19) 0.0335(10) Uani 1 1 d . . . . .
H18 H 0.523751 0.188982 0.920082 0.040 Uiso 1 1 calc R U . . .
C19 C 0.5818(3) 0.3203(3) 0.95942(18) 0.0334(10) Uani 1 1 d . . . . .
C20 C 0.6640(4) 0.3023(4) 0.9923(2) 0.0455(12) Uani 1 1 d . . . . .
C21 C 0.7951(5) 0.3602(5) 1.0707(3) 0.0687(18) Uani 1 1 d . U . . .
H21 H 0.825408 0.420745 1.093992 0.082 Uiso 1 1 calc R U . . .
C22 C 0.8798(5) 0.3214(4) 1.0515(2) 0.0676(18) Uani 1 1 d D . . . .
C23 C 0.9345(4) 0.3601(4) 1.0140(2) 0.0506(13) Uani 1 1 d D . . . .
H23 H 0.911323 0.404722 0.999283 0.061 Uiso 1 1 calc R U . . .
C24 C 1.0250(5) 0.3328(5) 0.9980(3) 0.074(2) Uani 1 1 d D . . . .
H24 H 1.063061 0.361101 0.973302 0.089 Uiso 1 1 calc R U . . .
C25 C 1.0605(6) 0.2648(5) 1.0177(3) 0.081(2) Uani 1 1 d D . . . .
H25 H 1.120319 0.245575 1.006042 0.097 Uiso 1 1 calc R U . . .
C26 C 1.0027(5) 0.2269(6) 1.0553(3) 0.083(2) Uani 1 1 d D . . . .
H26 H 1.026018 0.182579 1.070258 0.100 Uiso 1 1 calc R U . . .
C27 C 0.9109(6) 0.2520(5) 1.0718(3) 0.074(2) Uani 1 1 d D . . . .
H27 H 0.871698 0.222970 1.095793 0.089 Uiso 1 1 calc R U . . .
C28 C 0.7304(5) 0.3101(6) 1.1105(3) 0.080(2) Uani 1 1 d . U . . .
H28A H 0.713451 0.245788 1.093791 0.120 Uiso 1 1 calc R U . . .
H28B H 0.668495 0.333573 1.116384 0.120 Uiso 1 1 calc R U . . .
H28C H 0.769518 0.320179 1.145913 0.120 Uiso 1 1 calc R U . . .
C29 C 0.7346(4) 0.4677(3) 1.0223(2) 0.0408(11) Uani 1 1 d . . . . .
C30 C 0.6576(3) 0.4846(3) 0.98522(17) 0.0336(10) Uani 1 1 d . . . . .
C31 C 0.6685(3) 0.5674(3) 0.97064(18) 0.0346(10) Uani 1 1 d . . . . .
H31 H 0.724094 0.614321 0.985650 0.042 Uiso 1 1 calc R U . . .
C32 C 0.5947(3) 0.5792(3) 0.93318(18) 0.0318(9) Uani 1 1 d . . . . .
C33 C 0.5100(3) 0.6016(3) 0.85718(18) 0.0298(9) Uani 1 1 d . . . . .
C34 C 0.4835(3) 0.6069(3) 0.80142(19) 0.0292(9) Uani 1 1 d . . . . .
C35 C 0.4889(3) 0.6068(3) 0.70785(18) 0.0294(9) Uani 1 1 d . . . . .
C36 C 0.5212(3) 0.6021(3) 0.65328(19) 0.0314(9) Uani 1 1 d . . . . .
C37 C 0.6171(4) 0.5807(3) 0.57933(19) 0.0348(10) Uani 1 1 d . . . . .
C38 C 0.6965(4) 0.5716(3) 0.54503(19) 0.0379(11) Uani 1 1 d . . . . .
H38 H 0.750448 0.620494 0.546352 0.045 Uiso 1 1 calc R U . . .
C39 C 0.6935(4) 0.4884(3) 0.50892(19) 0.0374(10) Uani 1 1 d . . . . .
C40 C 0.7773(4) 0.4746(4) 0.4744(2) 0.0446(12) Uani 1 1 d . . . . .
C41 C 0.6166(4) 0.4121(3) 0.50775(18) 0.0351(10) Uani 1 1 d . . . . .
C42 C 0.5329(3) 0.4266(3) 0.53640(18) 0.0317(9) Uani 1 1 d . . . . .
C43 C 0.4661(3) 0.3544(3) 0.54738(18) 0.0316(9) Uani 1 1 d . . . . .
C44 C 0.4022(3) 0.3644(3) 0.59047(18) 0.0294(9) Uani 1 1 d . . . . .
C45 C 0.4028(3) 0.4509(3) 0.62305(19) 0.0297(9) Uani 1 1 d . . . . .
C46 C 0.4720(3) 0.5244(3) 0.61344(18) 0.0304(9) Uani 1 1 d . . . . .
C47 C 0.5334(3) 0.5113(3) 0.57014(18) 0.0320(9) Uani 1 1 d . . . . .
C48 C 0.3704(3) 0.4577(3) 0.67455(18) 0.0284(9) Uani 1 1 d . . . . .
C49 C 0.3374(3) 0.3762(3) 0.69093(18) 0.0273(9) Uani 1 1 d . . . . .
C50 C 0.3321(3) 0.3771(3) 0.74689(18) 0.0257(8) Uani 1 1 d . . . . .
C51 C 0.3614(3) 0.4592(3) 0.78687(18) 0.0272(9) Uani 1 1 d . . . . .
C52 C 0.4070(3) 0.5379(3) 0.77085(18) 0.0278(9) Uani 1 1 d . . . . .
C53 C 0.4110(3) 0.5375(3) 0.71458(19) 0.0279(9) Uani 1 1 d . . . . .
C54 C 0.3852(3) 0.4542(3) 0.83960(18) 0.0269(9) Uani 1 1 d . . . . .
C55 C 0.3770(3) 0.3685(3) 0.85055(18) 0.0272(9) Uani 1 1 d . . . . .
C56 C 0.4326(3) 0.3573(3) 0.89591(17) 0.0278(9) Uani 1 1 d . . . . .
C57 C 0.4997(3) 0.4283(3) 0.93040(17) 0.0292(9) Uani 1 1 d . . . . .
C58 C 0.5078(3) 0.5128(3) 0.91869(17) 0.0287(9) Uani 1 1 d . . . . .
C59 C 0.4541(3) 0.5270(3) 0.87373(18) 0.0283(9) Uani 1 1 d . . . . .
C60 C 0.5777(3) 0.4110(3) 0.96163(17) 0.0315(9) Uani 1 1 d . . . . .
C61 C 0.4068(4) 0.1242(3) 0.5598(2) 0.0394(11) Uani 1 1 d . . . . .
H61A H 0.414323 0.105720 0.594959 0.047 Uiso 1 1 calc R U . . .
H61B H 0.456601 0.100747 0.535626 0.047 Uiso 1 1 calc R U . . .
C62 C 0.3032(5) 0.0847(4) 0.5330(3) 0.0652(17) Uani 1 1 d . . . . .
H62A H 0.292236 0.110843 0.501096 0.078 Uiso 1 1 calc R U . . .
H62B H 0.253489 0.100845 0.559525 0.078 Uiso 1 1 calc R U . . .
C63 C 0.2853(7) -0.0185(4) 0.5133(3) 0.090(3) Uani 1 1 d . . . . .
H63A H 0.324329 -0.035059 0.481257 0.108 Uiso 1 1 calc R U . . .
H63B H 0.308295 -0.044601 0.543127 0.108 Uiso 1 1 calc R U . . .
C64 C 0.1756(8) -0.0549(6) 0.4975(4) 0.113(4) Uani 1 1 d . . . . .
H64A H 0.155732 -0.036961 0.464075 0.170 Uiso 1 1 calc R U . . .
H64B H 0.136551 -0.031084 0.527468 0.170 Uiso 1 1 calc R U . . .
H64C H 0.162799 -0.120358 0.490601 0.170 Uiso 1 1 calc R U . . .
C65 C 0.3126(3) 0.1406(3) 0.68778(18) 0.0266(8) Uani 1 1 d . . . . .
C66 C 0.3837(3) 0.0872(3) 0.68710(18) 0.0290(9) Uani 1 1 d . . . . .
H66 H 0.452518 0.113834 0.697289 0.035 Uiso 1 1 calc R U . . .
C67 C 0.3544(3) -0.0056(3) 0.67147(19) 0.0297(9) Uani 1 1 d . . . . .
C68 C 0.2548(3) -0.0455(3) 0.6558(2) 0.0342(10) Uani 1 1 d . . . . .
H68 H 0.235083 -0.108823 0.644672 0.041 Uiso 1 1 calc R U . . .
C69 C 0.1842(3) 0.0091(3) 0.6567(2) 0.0357(10) Uani 1 1 d . . . . .
C70 C 0.2125(3) 0.1015(3) 0.6724(2) 0.0336(10) Uani 1 1 d . . . . .
H70 H 0.163502 0.137848 0.672527 0.040 Uiso 1 1 calc R U . . .
C71 C 0.0736(4) -0.0316(3) 0.6422(2) 0.0448(12) Uani 1 1 d . . . . .
C72 C 0.4335(3) -0.0619(3) 0.6665(2) 0.0368(10) Uani 1 1 d . . . . .
C73 C 0.3531(4) 0.1267(3) 0.8236(2) 0.0400(11) Uani 1 1 d . . . . .
H73A H 0.383401 0.100212 0.851230 0.048 Uiso 1 1 calc R U . . .
H73B H 0.372785 0.099048 0.787062 0.048 Uiso 1 1 calc R U . . .
C74 C 0.2399(5) 0.1045(4) 0.8235(3) 0.0661(17) Uani 1 1 d D U . . .
H74A H 0.209703 0.131984 0.796456 0.079 Uiso 0.607(9) 1 calc R U P A 1
H74B H 0.216955 0.038801 0.811601 0.079 Uiso 0.607(9) 1 calc DR U P A 1
H74C H 0.223584 0.141295 0.858413 0.079 Uiso 0.393(9) 1 calc R U P A 2
H74D H 0.213456 0.128690 0.793686 0.079 Uiso 0.393(9) 1 calc R U P A 2
C75 C 0.2050(8) 0.1351(8) 0.8760(5) 0.065(3) Uani 0.607(9) 1 d . U P A 1
H75A H 0.215099 0.201246 0.884758 0.078 Uiso 0.607(9) 1 calc R U P A 1
H75B H 0.244351 0.117496 0.904549 0.078 Uiso 0.607(9) 1 calc R U P A 1
C76 C 0.0914(8) 0.0946(10) 0.8766(6) 0.083(4) Uani 0.607(9) 1 d . U P A 1
H76A H 0.053512 0.105210 0.845222 0.124 Uiso 0.607(9) 1 calc R U P A 1
H76B H 0.066384 0.123157 0.910918 0.124 Uiso 0.607(9) 1 calc R U P A 1
H76C H 0.082742 0.030069 0.873882 0.124 Uiso 0.607(9) 1 calc R U P A 1
C77 C 0.6640(4) 0.7217(3) 0.9054(2) 0.0477(13) Uani 1 1 d D . . . .
H77A H 0.671361 0.741577 0.870548 0.057 Uiso 0.646(12) 1 calc R U P B 1
H77B H 0.730884 0.716307 0.920031 0.057 Uiso 0.646(12) 1 calc R U P B 1
H77C H 0.650453 0.749243 0.874487 0.057 Uiso 0.354(12) 1 calc R U P B 2
H77D H 0.732427 0.708392 0.902557 0.057 Uiso 0.354(12) 1 calc R U P B 2
C78 C 0.6168(9) 0.7915(7) 0.9494(4) 0.047(3) Uani 0.646(12) 1 d . . P B 1
H78A H 0.550702 0.796991 0.933725 0.056 Uiso 0.646(12) 1 calc R U P B 1
H78B H 0.605753 0.768435 0.983030 0.056 Uiso 0.646(12) 1 calc R U P B 1
C79 C 0.6853(8) 0.8832(5) 0.9646(3) 0.052(3) Uani 0.646(12) 1 d . . P B 1
H79A H 0.695179 0.906710 0.931047 0.062 Uiso 0.646(12) 1 calc R U P B 1
H79B H 0.751793 0.877433 0.979519 0.062 Uiso 0.646(12) 1 calc R U P B 1
C80 C 0.6420(11) 0.9489(7) 1.0070(4) 0.075(4) Uani 0.646(12) 1 d . . P B 1
H80A H 0.580274 0.960432 0.990681 0.113 Uiso 0.646(12) 1 calc R U P B 1
H80B H 0.691164 1.005118 1.018659 0.113 Uiso 0.646(12) 1 calc R U P B 1
H80C H 0.626568 0.923376 1.038925 0.113 Uiso 0.646(12) 1 calc R U P B 1
C81 C 0.5832(3) 0.7436(3) 0.77801(18) 0.0299(9) Uani 1 1 d . . . . .
C82 C 0.6860(3) 0.7667(3) 0.77719(18) 0.0306(9) Uani 1 1 d . . . . .
H82 H 0.724182 0.721685 0.765522 0.037 Uiso 1 1 calc R U . . .
C83 C 0.7338(4) 0.8563(3) 0.79353(19) 0.0342(10) Uani 1 1 d . . . . .
C84 C 0.6790(4) 0.9227(3) 0.8117(2) 0.0379(11) Uani 1 1 d . . . . .
H84 H 0.711646 0.983701 0.823345 0.045 Uiso 1 1 calc R U . . .
C85 C 0.5757(4) 0.8979(3) 0.8124(2) 0.0409(11) Uani 1 1 d . . . . .
C86 C 0.5269(4) 0.8087(3) 0.7953(2) 0.0386(11) Uani 1 1 d . . . . .
H86 H 0.455935 0.792778 0.795413 0.046 Uiso 1 1 calc R U . . .
C87 C 0.5137(5) 0.9669(4) 0.8328(3) 0.0605(17) Uani 1 1 d . . . . .
C88 C 0.8449(4) 0.8802(3) 0.7935(2) 0.0452(12) Uani 1 1 d . . . . .
C89 C 0.6646(4) 0.7311(3) 0.6448(2) 0.0425(12) Uani 1 1 d . . . . .
H89A H 0.737356 0.730347 0.644345 0.051 Uiso 1 1 calc R U . . .
H89B H 0.651613 0.759143 0.682694 0.051 Uiso 1 1 calc R U . . .
C90 C 0.6368(4) 0.7869(3) 0.6060(3) 0.0468(13) Uani 1 1 d . . . . .
H90A H 0.563509 0.785263 0.604956 0.056 Uiso 1 1 calc R U . . .
H90B H 0.653078 0.760660 0.568338 0.056 Uiso 1 1 calc R U . . .
C91 C 0.6929(4) 0.8841(3) 0.6238(3) 0.0543(15) Uani 1 1 d . . . . .
H91A H 0.665707 0.919555 0.600515 0.065 Uiso 1 1 calc R U . . .
H91B H 0.680082 0.908573 0.662318 0.065 Uiso 1 1 calc R U . . .
C92 C 0.8034(4) 0.8951(4) 0.6198(3) 0.0557(15) Uani 1 1 d . . . . .
H92A H 0.816834 0.861754 0.583649 0.084 Uiso 1 1 calc R U . . .
H92B H 0.833332 0.871983 0.648693 0.084 Uiso 1 1 calc R U . . .
H92C H 0.832861 0.958680 0.624418 0.084 Uiso 1 1 calc R U . . .
O5 O 0.7372(5) 0.0875(4) 0.9125(2) 0.0900(17) Uani 1 1 d . . . . .
H5A H 0.712901 0.129254 0.930950 0.135 Uiso 1 1 calc R U . . .
C93 C 0.8359(6) 0.0932(5) 0.9339(3) 0.081(2) Uani 1 1 d . . . . .
H93A H 0.867963 0.050701 0.909098 0.122 Uiso 1 1 calc R U . . .
H93B H 0.834551 0.078840 0.970203 0.122 Uiso 1 1 calc R U . . .
H93C H 0.874189 0.154141 0.937510 0.122 Uiso 1 1 calc R U . . .
O6 O 0.1745(4) 0.2724(3) 0.5041(2) 0.0810(15) Uani 1 1 d . . . . .
H6A H 0.178666 0.325085 0.522442 0.121 Uiso 1 1 calc R U . . .
C94 C 0.1051(6) 0.2147(5) 0.5257(3) 0.081(2) Uani 1 1 d . . . . .
H94A H 0.101769 0.152949 0.505065 0.121 Uiso 1 1 calc R U . . .
H94B H 0.038752 0.230414 0.522755 0.121 Uiso 1 1 calc R U . . .
H94C H 0.125872 0.219929 0.564483 0.121 Uiso 1 1 calc R U . . .
C1A C 0.6577(7) 0.1833(6) 0.6700(4) 0.115(3) Uani 1 1 d D U . . .
C2A C 0.6706(5) 0.1612(4) 0.7204(4) 0.090(3) Uani 1 1 d D U . . .
C3A C 0.6369(6) 0.2124(5) 0.7675(4) 0.094(3) Uani 1 1 d D U . . .
C4A C 0.5944(5) 0.2858(5) 0.7648(4) 0.083(2) Uani 1 1 d D U . . .
C5A C 0.5829(5) 0.3074(6) 0.7138(5) 0.110(3) Uani 1 1 d D U . . .
C6A C 0.6143(6) 0.2569(8) 0.6667(4) 0.117(3) Uani 1 1 d D U . . .
C7A C 0.6625(7) 0.3027(8) 0.6285(4) 0.132(4) Uani 1 1 d D U . . .
C8A C 0.6702(9) 0.3953(8) 0.6434(5) 0.148(4) Uani 1 1 d D U . . .
C9A C 0.7618(10) 0.4509(8) 0.6330(4) 0.136(4) Uani 1 1 d D U . . .
C10A C 0.8470(9) 0.4193(8) 0.6125(4) 0.126(4) Uani 1 1 d D U . . .
C11A C 0.8289(7) 0.3235(7) 0.5961(3) 0.116(3) Uani 1 1 d D U . . .
C12A C 0.7426(7) 0.2657(7) 0.6054(3) 0.118(3) Uani 1 1 d D U . . .
C13A C 0.7301(8) 0.1903(7) 0.6302(4) 0.139(3) Uani 1 1 d D U . . .
C14A C 0.8160(8) 0.1623(6) 0.6413(4) 0.135(3) Uani 1 1 d D U . . .
C15A C 0.9069(8) 0.2144(6) 0.6266(3) 0.113(3) Uani 1 1 d D U . . .
C16A C 0.9194(7) 0.2943(6) 0.6074(3) 0.109(3) Uani 1 1 d D U . . .
C17A C 0.9979(6) 0.3693(7) 0.6312(3) 0.111(3) Uani 1 1 d D U . . .
C18A C 0.9536(9) 0.4478(8) 0.6332(4) 0.139(4) Uani 1 1 d D U . . .
C19A C 0.9752(9) 0.5213(8) 0.6757(5) 0.156(4) Uani 1 1 d D U . . .
C20A C 1.0516(6) 0.5159(5) 0.7145(4) 0.103(3) Uani 1 1 d D U . . .
C21A C 1.0961(4) 0.4428(5) 0.7182(4) 0.085(2) Uani 1 1 d D U . . .
C22A C 1.0670(5) 0.3643(6) 0.6732(4) 0.109(3) Uani 1 1 d D U . . .
C23A C 1.0571(5) 0.2841(5) 0.6928(5) 0.115(3) Uani 1 1 d D U . . .
C24A C 0.9785(6) 0.2107(5) 0.6677(4) 0.104(3) Uani 1 1 d D U . . .
C25A C 0.9337(5) 0.1629(4) 0.7055(4) 0.089(2) Uani 1 1 d D U . . .
C26A C 0.9724(7) 0.1966(6) 0.7617(5) 0.124(3) Uani 1 1 d D U . . .
C27A C 1.0396(8) 0.2744(7) 0.7889(5) 0.155(4) Uani 1 1 d D U . . .
C28A C 1.0866(6) 0.3189(8) 0.7513(5) 0.141(4) Uani 1 1 d D U . . .
C29A C 1.1054(5) 0.4167(7) 0.7688(4) 0.109(3) Uani 1 1 d D U . . .
C30A C 1.0737(6) 0.4698(8) 0.8145(4) 0.129(4) Uani 1 1 d D U . . .
C31A C 1.0255(8) 0.4229(8) 0.8520(4) 0.142(4) Uani 1 1 d D U . . .
C32A C 1.0163(9) 0.3308(8) 0.8386(4) 0.146(4) Uani 1 1 d D U . . .
C33A C 0.9257(10) 0.2759(7) 0.8477(4) 0.134(4) Uani 1 1 d D U . . .
C34A C 0.9031(9) 0.1976(6) 0.8033(4) 0.125(4) Uani 1 1 d D U . . .
C35A C 0.7997(9) 0.1669(6) 0.7883(5) 0.123(3) Uani 1 1 d D U . . .
C36A C 0.7139(8) 0.2059(8) 0.8055(5) 0.148(4) Uani 1 1 d D U . . .
C37A C 0.7353(9) 0.2791(8) 0.8473(4) 0.136(4) Uani 1 1 d D U . . .
C38A C 0.8412(9) 0.3062(7) 0.8683(3) 0.115(3) Uani 1 1 d D U . . .
C39A C 0.8594(8) 0.4016(7) 0.8842(3) 0.106(3) Uani 1 1 d D U . . .
C40A C 0.9463(8) 0.4577(7) 0.8760(3) 0.118(3) Uani 1 1 d D U . . .
C41A C 0.9595(9) 0.5330(7) 0.8524(4) 0.147(3) Uani 1 1 d D U . . .
C42A C 0.8753(9) 0.5630(6) 0.8407(4) 0.138(3) Uani 1 1 d D U . . .
C43A C 0.8628(7) 0.5947(4) 0.7898(4) 0.113(3) Uani 1 1 d D U . . .
C44A C 0.7554(6) 0.5642(4) 0.7760(4) 0.090(2) Uani 1 1 d D U . . .
C45A C 0.7119(6) 0.5172(5) 0.8144(4) 0.103(3) Uani 1 1 d D U . . .
C46A C 0.7843(8) 0.5121(5) 0.8552(3) 0.111(3) Uani 1 1 d D U . . .
C47A C 0.7707(7) 0.4320(6) 0.8732(3) 0.101(3) Uani 1 1 d D U . . .
C48A C 0.6921(7) 0.3586(7) 0.8499(3) 0.103(3) Uani 1 1 d D U . . .
C49A C 0.6227(6) 0.3647(5) 0.8083(4) 0.104(3) Uani 1 1 d D U . . .
C50A C 0.6327(5) 0.4451(5) 0.7889(5) 0.122(4) Uani 1 1 d D U . . .
C51A C 0.6011(6) 0.4052(7) 0.7313(5) 0.152(4) Uani 1 1 d D U . . .
C52A C 0.6477(8) 0.4507(8) 0.6943(5) 0.163(4) Uani 1 1 d D U . . .
C53A C 0.7155(8) 0.5304(6) 0.7195(5) 0.128(4) Uani 1 1 d D U . . .
C54A C 0.7851(10) 0.5291(6) 0.6775(5) 0.134(4) Uani 1 1 d D U . . .
C55A C 0.8886(10) 0.5600(7) 0.6923(5) 0.135(4) Uani 1 1 d D U . . .
C56A C 0.9262(7) 0.5930(5) 0.7479(4) 0.126(3) Uani 1 1 d D U . . .
C57A C 1.0176(5) 0.5681(4) 0.7615(5) 0.103(3) Uani 1 1 d D U . . .
C58A C 1.0295(8) 0.5429(7) 0.8113(4) 0.135(4) Uani 1 1 d D U . . .
C59A C 0.7622(7) 0.1340(5) 0.7331(4) 0.108(3) Uani 1 1 d D U . . .
C60A C 0.8286(6) 0.1332(4) 0.6930(4) 0.104(3) Uani 1 1 d D U . . .
C75A C 0.1776(16) 0.0149(12) 0.8179(9) 0.082(4) Uani 0.393(9) 1 d . U P A 2
H75C H 0.107469 0.019050 0.808213 0.099 Uiso 0.393(9) 1 calc R U P A 2
H75D H 0.199020 -0.025153 0.785872 0.099 Uiso 0.393(9) 1 calc R U P A 2
C76A C 0.176(2) -0.0274(15) 0.8611(10) 0.105(7) Uani 0.393(9) 1 d . U P A 2
H76D H 0.117984 -0.077232 0.854566 0.158 Uiso 0.393(9) 1 calc R U P A 2
H76E H 0.170347 0.015421 0.895452 0.158 Uiso 0.393(9) 1 calc R U P A 2
H76F H 0.238001 -0.050282 0.863909 0.158 Uiso 0.393(9) 1 calc R U P A 2
C79A C 0.5641(19) 0.8180(12) 0.9531(9) 0.082(7) Uani 0.354(12) 1 d D . P B 2
H79C H 0.509884 0.769028 0.957769 0.098 Uiso 0.354(12) 1 calc R U P B 2
H79D H 0.551921 0.830404 0.916422 0.098 Uiso 0.354(12) 1 calc R U P B 2
C80A C 0.5673(19) 0.9024(11) 0.9987(8) 0.069(6) Uani 0.354(12) 1 d D . P B 2
H80D H 0.501834 0.920529 0.998119 0.103 Uiso 0.354(12) 1 calc R U P B 2
H80E H 0.619471 0.950897 0.992598 0.103 Uiso 0.354(12) 1 calc R U P B 2
H80F H 0.582504 0.889792 1.034516 0.103 Uiso 0.354(12) 1 calc R U P B 2
C78A C 0.6664(17) 0.7926(13) 0.9587(7) 0.080(9) Uani 0.354(12) 1 d D . P B 2
H78C H 0.673689 0.767661 0.991447 0.096 Uiso 0.354(12) 1 calc R U P B 2
H78D H 0.721760 0.844627 0.960856 0.096 Uiso 0.354(12) 1 calc R U P B 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
F1 C72 1.341(6) . ?
F2 C72 1.320(5) . ?
F3 C72 1.345(5) . ?
F4 C71 1.333(6) . ?
F5 C71 1.310(7) . ?
F6 C71 1.345(6) . ?
F7 C87 1.357(7) . ?
F8 C87 1.301(8) . ?
F9 C87 1.338(7) . ?
F10 C88 1.317(6) . ?
F11 C88 1.324(7) . ?
F12 C88 1.331(6) . ?
O1 C9 1.225(6) . ?
O2 C40 1.232(6) . ?
O3 C20 1.229(6) . ?
O4 C29 1.222(6) . ?
N1 C1 1.513(7) . ?
N1 C9 1.424(7) . ?
N1 C40 1.407(7) . ?
N2 C12 1.421(6) . ?
N2 C13 1.428(6) . ?
N2 C61 1.453(6) . ?
N3 C14 1.428(5) . ?
N3 C15 1.431(5) . ?
N3 C65 1.434(5) . ?
N4 C16 1.418(5) . ?
N4 C17 1.419(5) . ?
N4 C73 1.458(5) . ?
N5 C20 1.412(7) . ?
N5 C21 1.515(7) . ?
N5 C29 1.411(7) . ?
N6 C32 1.412(6) . ?
N6 C33 1.414(6) . ?
N6 C77 1.459(6) . ?
N7 C34 1.432(6) . ?
N7 C35 1.442(6) . ?
N7 C81 1.435(5) . ?
N8 C36 1.417(6) . ?
N8 C37 1.406(6) . ?
N8 C89 1.465(6) . ?
C1 H1 1.0000 . ?
C1 C2 1.500(8) . ?
C1 C8 1.453(9) . ?
C2 C3 1.393(7) . ?
C2 C7 1.384(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.408(8) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.473(7) . ?
C10 C11 1.408(7) . ?
C10 C41 1.416(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(7) . ?
C12 C43 1.392(6) . ?
C13 C14 1.444(6) . ?
C13 C44 1.415(6) . ?
C14 C49 1.415(6) . ?
C15 C16 1.436(6) . ?
C15 C50 1.406(6) . ?
C16 C55 1.427(6) . ?
C17 C18 1.409(6) . ?
C17 C56 1.383(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.410(6) . ?
C19 C20 1.464(7) . ?
C19 C60 1.416(6) . ?
C21 H21 1.0000 . ?
C21 C22 1.445(9) . ?
C21 C28 1.590(10) . ?
C22 C23 1.389(7) . ?
C22 C27 1.415(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.416(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.413(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.422(7) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.468(7) . ?
C30 C31 1.402(7) . ?
C30 C60 1.429(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.408(7) . ?
C32 C58 1.398(6) . ?
C33 C34 1.448(6) . ?
C33 C59 1.419(6) . ?
C34 C52 1.411(6) . ?
C35 C36 1.438(6) . ?
C35 C53 1.411(6) . ?
C36 C46 1.425(6) . ?
C37 C38 1.410(7) . ?
C37 C47 1.391(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(7) . ?
C39 C40 1.473(7) . ?
C39 C41 1.427(7) . ?
C41 C42 1.393(7) . ?
C42 C43 1.396(6) . ?
C42 C47 1.403(6) . ?
C43 C44 1.408(6) . ?
C44 C45 1.414(6) . ?
C45 C46 1.414(6) . ?
C45 C48 1.364(6) . ?
C46 C47 1.393(6) . ?
C48 C49 1.421(6) . ?
C48 C53 1.420(6) . ?
C49 C50 1.400(6) . ?
C50 C51 1.422(6) . ?
C51 C52 1.417(6) . ?
C51 C54 1.366(6) . ?
C52 C53 1.407(6) . ?
C54 C55 1.409(6) . ?
C54 C59 1.421(6) . ?
C55 C56 1.397(6) . ?
C56 C57 1.398(6) . ?
C57 C58 1.399(6) . ?
C57 C60 1.390(6) . ?
C58 C59 1.395(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.495(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.549(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.497(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.385(6) . ?
C65 C70 1.385(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.392(6) . ?
C67 C68 1.383(6) . ?
C67 C72 1.498(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.393(6) . ?
C69 C70 1.385(6) . ?
C69 C71 1.514(7) . ?
C70 H70 0.9500 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.511(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 H74C 0.9900 . ?
C74 H74D 0.9900 . ?
C74 C75 1.423(13) . ?
C74 C75A 1.470(16) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.557(14) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 H77C 0.9900 . ?
C77 H77D 0.9900 . ?
C77 C78 1.609(12) . ?
C77 C78A 1.528(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.518(12) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.520(13) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.378(6) . ?
C81 C86 1.385(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.393(6) . ?
C83 C84 1.390(7) . ?
C83 C88 1.486(7) . ?
C84 H84 0.9500 . ?
C84 C85 1.387(7) . ?
C85 C86 1.392(6) . ?
C85 C87 1.500(7) . ?
C86 H86 0.9500 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.517(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.528(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.487(8) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O5 H5A 0.8400 . ?
O5 C93 1.403(9) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O6 H6A 0.8400 . ?
O6 C94 1.389(8) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C1A C2A 1.390(8) . ?
C1A C6A 1.400(9) . ?
C1A C13A 1.431(8) . ?
C2A C3A 1.412(8) . ?
C2A C59A 1.430(8) . ?
C3A C4A 1.387(8) . ?
C3A C36A 1.417(9) . ?
C4A C5A 1.397(8) . ?
C4A C49A 1.433(8) . ?
C5A C6A 1.394(8) . ?
C5A C51A 1.464(9) . ?
C6A C7A 1.421(8) . ?
C7A C8A 1.393(7) . ?
C7A C12A 1.407(9) . ?
C8A C9A 1.447(9) . ?
C8A C52A 1.450(9) . ?
C9A C10A 1.408(9) . ?
C9A C54A 1.436(9) . ?
C10A C11A 1.434(9) . ?
C10A C18A 1.471(9) . ?
C11A C12A 1.403(8) . ?
C11A C16A 1.425(8) . ?
C12A C13A 1.431(9) . ?
C13A C14A 1.356(9) . ?
C14A C15A 1.455(8) . ?
C14A C60A 1.475(9) . ?
C15A C16A 1.415(8) . ?
C15A C24A 1.405(8) . ?
C16A C17A 1.432(8) . ?
C17A C18A 1.452(9) . ?
C17A C22A 1.404(6) . ?
C18A C19A 1.359(9) . ?
C19A C20A 1.416(9) . ?
C19A C55A 1.451(9) . ?
C20A C21A 1.402(8) . ?
C20A C57A 1.421(8) . ?
C21A C22A 1.451(8) . ?
C21A C29A 1.418(8) . ?
C22A C23A 1.428(8) . ?
C23A C24A 1.425(8) . ?
C23A C28A 1.455(9) . ?
C24A C25A 1.416(8) . ?
C25A C26A 1.428(8) . ?
C25A C60A 1.417(6) . ?
C26A C27A 1.399(9) . ?
C26A C34A 1.427(9) . ?
C27A C28A 1.394(9) . ?
C27A C32A 1.437(9) . ?
C28A C29A 1.464(9) . ?
C29A C30A 1.389(8) . ?
C30A C31A 1.418(9) . ?
C30A C58A 1.398(9) . ?
C31A C32A 1.384(9) . ?
C31A C40A 1.389(9) . ?
C32A C33A 1.423(9) . ?
C33A C34A 1.436(8) . ?
C33A C38A 1.392(9) . ?
C34A C35A 1.404(9) . ?
C35A C36A 1.446(9) . ?
C35A C59A 1.402(8) . ?
C36A C37A 1.348(9) . ?
C37A C38A 1.464(9) . ?
C37A C48A 1.456(9) . ?
C38A C39A 1.426(8) . ?
C39A C40A 1.385(8) . ?
C39A C47A 1.410(8) . ?
C40A C41A 1.413(9) . ?
C41A C42A 1.356(9) . ?
C41A C58A 1.438(9) . ?
C42A C43A 1.477(9) . ?
C42A C46A 1.446(9) . ?
C43A C44A 1.450(8) . ?
C43A C56A 1.380(6) . ?
C44A C45A 1.416(8) . ?
C44A C53A 1.440(8) . ?
C45A C46A 1.413(8) . ?
C45A C50A 1.421(8) . ?
C46A C47A 1.403(8) . ?
C47A C48A 1.415(8) . ?
C48A C49A 1.405(8) . ?
C49A C50A 1.427(8) . ?
C50A C51A 1.451(9) . ?
C51A C52A 1.389(9) . ?
C52A C53A 1.408(9) . ?
C53A C54A 1.439(9) . ?
C54A C55A 1.406(9) . ?
C55A C56A 1.410(9) . ?
C56A C57A 1.417(7) . ?
C57A C58A 1.397(8) . ?
C59A C60A 1.373(8) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.38(3) . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C79A H79C 0.9900 . ?
C79A H79D 0.9900 . ?
C79A C80A 1.534(10) . ?
C79A C78A 1.522(10) . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N1 C1 117.4(5) . . ?
C40 N1 C1 116.5(5) . . ?
C40 N1 C9 126.0(4) . . ?
C12 N2 C13 109.3(3) . . ?
C12 N2 C61 121.3(4) . . ?
C13 N2 C61 128.1(4) . . ?
C14 N3 C15 109.5(3) . . ?
C14 N3 C65 123.1(3) . . ?
C15 N3 C65 124.1(4) . . ?
C16 N4 C17 108.5(3) . . ?
C16 N4 C73 125.6(4) . . ?
C17 N4 C73 122.1(4) . . ?
C20 N5 C21 116.3(5) . . ?
C29 N5 C20 126.2(4) . . ?
C29 N5 C21 117.5(5) . . ?
C32 N6 C33 109.4(4) . . ?
C32 N6 C77 121.4(4) . . ?
C33 N6 C77 128.8(4) . . ?
C34 N7 C35 109.1(3) . . ?
C34 N7 C81 121.9(4) . . ?
C81 N7 C35 124.1(4) . . ?
C36 N8 C89 127.4(4) . . ?
C37 N8 C36 109.2(4) . . ?
C37 N8 C89 121.6(4) . . ?
N1 C1 H1 103.9 . . ?
C2 C1 N1 111.9(4) . . ?
C2 C1 H1 103.9 . . ?
C8 C1 N1 111.8(5) . . ?
C8 C1 H1 103.9 . . ?
C8 C1 C2 119.5(6) . . ?
C3 C2 C1 119.4(5) . . ?
C7 C2 C1 120.8(5) . . ?
C7 C2 C3 119.4(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(5) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 H5 120.7 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C2 C7 C6 119.8(5) . . ?
C2 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 N1 119.6(5) . . ?
O1 C9 C10 123.5(5) . . ?
N1 C9 C10 116.9(5) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 C41 121.7(4) . . ?
C41 C10 C9 117.2(5) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.3(4) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 N2 134.5(4) . . ?
C43 C12 N2 106.3(4) . . ?
C43 C12 C11 117.6(4) . . ?
N2 C13 C14 136.7(4) . . ?
C44 C13 N2 106.0(4) . . ?
C44 C13 C14 114.9(4) . . ?
N3 C14 C13 135.2(4) . . ?
C49 C14 N3 105.7(4) . . ?
C49 C14 C13 116.5(4) . . ?
N3 C15 C16 135.0(4) . . ?
C50 C15 N3 106.0(4) . . ?
C50 C15 C16 116.4(4) . . ?
N4 C16 C15 135.7(4) . . ?
N4 C16 C55 106.3(4) . . ?
C55 C16 C15 115.4(4) . . ?
C18 C17 N4 132.8(4) . . ?
C56 C17 N4 107.1(4) . . ?
C56 C17 C18 118.2(4) . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.8(4) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 C20 120.0(4) . . ?
C18 C19 C60 122.0(4) . . ?
C60 C19 C20 117.5(4) . . ?
O3 C20 N5 119.7(5) . . ?
O3 C20 C19 124.0(5) . . ?
N5 C20 C19 116.2(4) . . ?
N5 C21 H21 105.0 . . ?
N5 C21 C28 111.3(5) . . ?
C22 C21 N5 114.6(6) . . ?
C22 C21 H21 105.0 . . ?
C22 C21 C28 114.6(6) . . ?
C28 C21 H21 105.0 . . ?
C23 C22 C21 116.2(6) . . ?
C23 C22 C27 120.8(7) . . ?
C27 C22 C21 122.9(6) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(7) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 121.7 . . ?
C26 C25 C24 116.7(7) . . ?
C26 C25 H25 121.7 . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C27 122.9(7) . . ?
C27 C26 H26 118.6 . . ?
C22 C27 C26 118.0(7) . . ?
C22 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 N5 120.2(5) . . ?
O4 C29 C30 123.5(5) . . ?
N5 C29 C30 116.3(4) . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 C60 122.6(4) . . ?
C60 C30 C29 116.9(4) . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.3(4) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 N6 134.1(4) . . ?
C58 C32 N6 106.6(4) . . ?
C58 C32 C31 118.0(4) . . ?
N6 C33 C34 136.7(4) . . ?
N6 C33 C59 106.0(4) . . ?
C59 C33 C34 114.8(4) . . ?
N7 C34 C33 134.6(4) . . ?
C52 C34 N7 106.4(4) . . ?
C52 C34 C33 116.5(4) . . ?
C36 C35 N7 134.9(4) . . ?
C53 C35 N7 105.8(4) . . ?
C53 C35 C36 116.9(4) . . ?
N8 C36 C35 136.5(4) . . ?
N8 C36 C46 106.2(4) . . ?
C46 C36 C35 114.4(4) . . ?
N8 C37 C38 133.9(4) . . ?
C47 C37 N8 106.8(4) . . ?
C47 C37 C38 118.3(4) . . ?
C37 C38 H38 120.9 . . ?
C39 C38 C37 118.1(4) . . ?
C39 C38 H38 120.9 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 C41 122.7(5) . . ?
C41 C39 C40 117.1(5) . . ?
O2 C40 N1 120.5(5) . . ?
O2 C40 C39 122.9(5) . . ?
N1 C40 C39 116.6(5) . . ?
C10 C41 C39 124.5(5) . . ?
C42 C41 C10 117.6(4) . . ?
C42 C41 C39 117.1(4) . . ?
C41 C42 C43 120.1(4) . . ?
C41 C42 C47 119.3(4) . . ?
C43 C42 C47 116.9(4) . . ?
C12 C43 C42 122.5(4) . . ?
C12 C43 C44 109.9(4) . . ?
C42 C43 C44 122.5(4) . . ?
C43 C44 C13 108.2(4) . . ?
C43 C44 C45 119.3(4) . . ?
C45 C44 C13 126.7(4) . . ?
C46 C45 C44 118.8(4) . . ?
C48 C45 C44 118.1(4) . . ?
C48 C45 C46 117.6(4) . . ?
C45 C46 C36 127.1(4) . . ?
C47 C46 C36 107.6(4) . . ?
C47 C46 C45 119.7(4) . . ?
C37 C47 C42 122.7(4) . . ?
C37 C47 C46 109.9(4) . . ?
C46 C47 C42 122.6(4) . . ?
C45 C48 C49 116.8(4) . . ?
C45 C48 C53 117.0(4) . . ?
C53 C48 C49 120.3(4) . . ?
C14 C49 C48 126.2(4) . . ?
C50 C49 C14 109.4(4) . . ?
C50 C49 C48 119.7(4) . . ?
C15 C50 C51 126.1(4) . . ?
C49 C50 C15 109.4(4) . . ?
C49 C50 C51 119.7(4) . . ?
C52 C51 C50 120.2(4) . . ?
C54 C51 C50 117.2(4) . . ?
C54 C51 C52 116.9(4) . . ?
C34 C52 C51 126.5(4) . . ?
C53 C52 C34 109.0(4) . . ?
C53 C52 C51 119.7(4) . . ?
C35 C53 C48 126.2(4) . . ?
C52 C53 C35 109.7(4) . . ?
C52 C53 C48 119.5(4) . . ?
C51 C54 C55 117.8(4) . . ?
C51 C54 C59 118.0(4) . . ?
C55 C54 C59 118.8(4) . . ?
C54 C55 C16 126.2(4) . . ?
C56 C55 C16 107.7(4) . . ?
C56 C55 C54 119.9(4) . . ?
C17 C56 C55 109.9(4) . . ?
C17 C56 C57 122.6(4) . . ?
C55 C56 C57 122.1(4) . . ?
C56 C57 C58 117.3(4) . . ?
C60 C57 C56 119.9(4) . . ?
C60 C57 C58 119.3(4) . . ?
C32 C58 C57 122.8(4) . . ?
C59 C58 C32 109.4(4) . . ?
C59 C58 C57 122.5(4) . . ?
C33 C59 C54 126.5(4) . . ?
C58 C59 C33 108.3(4) . . ?
C58 C59 C54 119.3(4) . . ?
C19 C60 C30 124.0(4) . . ?
C57 C60 C19 117.6(4) . . ?
C57 C60 C30 117.3(4) . . ?
N2 C61 H61A 109.3 . . ?
N2 C61 H61B 109.3 . . ?
N2 C61 C62 111.8(4) . . ?
H61A C61 H61B 107.9 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C61 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
C61 C62 C63 112.6(6) . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 H62A 109.1 . . ?
C63 C62 H62B 109.1 . . ?
C62 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 C62 109.5(8) . . ?
C64 C63 H63A 109.8 . . ?
C64 C63 H63B 109.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 N3 121.0(4) . . ?
C70 C65 N3 119.2(4) . . ?
C70 C65 C66 119.8(4) . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0(4) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C72 119.1(4) . . ?
C68 C67 C66 120.8(4) . . ?
C68 C67 C72 119.9(4) . . ?
C67 C68 H68 120.7 . . ?
C67 C68 C69 118.6(4) . . ?
C69 C68 H68 120.7 . . ?
C68 C69 C71 120.5(4) . . ?
C70 C69 C68 121.0(4) . . ?
C70 C69 C71 118.4(4) . . ?
C65 C70 C69 119.8(4) . . ?
C65 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
F4 C71 F6 106.1(4) . . ?
F4 C71 C69 112.2(4) . . ?
F5 C71 F4 108.3(4) . . ?
F5 C71 F6 107.3(4) . . ?
F5 C71 C69 111.8(5) . . ?
F6 C71 C69 110.9(4) . . ?
F1 C72 F3 105.8(4) . . ?
F1 C72 C67 111.0(4) . . ?
F2 C72 F1 106.9(4) . . ?
F2 C72 F3 107.4(4) . . ?
F2 C72 C67 113.4(4) . . ?
F3 C72 C67 111.9(4) . . ?
N4 C73 H73A 109.0 . . ?
N4 C73 H73B 109.0 . . ?
N4 C73 C74 112.9(4) . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C73 C74 H74A 109.0 . . ?
C73 C74 H74B 109.0 . . ?
C73 C74 H74C 105.7 . . ?
C73 C74 H74D 105.7 . . ?
H74A C74 H74B 107.8 . . ?
H74C C74 H74D 106.2 . . ?
C75 C74 C73 113.1(6) . . ?
C75 C74 H74A 109.0 . . ?
C75 C74 H74B 109.0 . . ?
C75A C74 C73 126.4(11) . . ?
C75A C74 H74C 105.7 . . ?
C75A C74 H74D 105.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 C76 110.8(9) . . ?
H75A C75 H75B 108.1 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N6 C77 H77A 110.5 . . ?
N6 C77 H77B 110.5 . . ?
N6 C77 H77C 107.3 . . ?
N6 C77 H77D 107.3 . . ?
N6 C77 C78 106.0(5) . . ?
N6 C77 C78A 120.0(10) . . ?
H77A C77 H77B 108.7 . . ?
H77C C77 H77D 106.9 . . ?
C78 C77 H77A 110.5 . . ?
C78 C77 H77B 110.5 . . ?
C78A C77 H77C 107.3 . . ?
C78A C77 H77D 107.3 . . ?
C77 C78 H78A 109.3 . . ?
C77 C78 H78B 109.3 . . ?
H78A C78 H78B 108.0 . . ?
C79 C78 C77 111.6(8) . . ?
C79 C78 H78A 109.3 . . ?
C79 C78 H78B 109.3 . . ?
C78 C79 H79A 109.3 . . ?
C78 C79 H79B 109.3 . . ?
C78 C79 C80 111.8(9) . . ?
H79A C79 H79B 107.9 . . ?
C80 C79 H79A 109.3 . . ?
C80 C79 H79B 109.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N7 120.6(4) . . ?
C82 C81 C86 120.5(4) . . ?
C86 C81 N7 118.8(4) . . ?
C81 C82 H82 120.1 . . ?
C81 C82 C83 119.8(4) . . ?
C83 C82 H82 120.1 . . ?
C82 C83 C88 119.3(4) . . ?
C84 C83 C82 120.7(4) . . ?
C84 C83 C88 120.0(4) . . ?
C83 C84 H84 120.7 . . ?
C85 C84 C83 118.6(4) . . ?
C85 C84 H84 120.7 . . ?
C84 C85 C86 121.3(4) . . ?
C84 C85 C87 120.5(4) . . ?
C86 C85 C87 118.2(5) . . ?
C81 C86 C85 119.2(4) . . ?
C81 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
F7 C87 C85 111.4(5) . . ?
F8 C87 F7 106.6(6) . . ?
F8 C87 F9 107.7(5) . . ?
F8 C87 C85 112.8(6) . . ?
F9 C87 F7 106.3(5) . . ?
F9 C87 C85 111.8(5) . . ?
F10 C88 F11 106.4(5) . . ?
F10 C88 F12 106.8(5) . . ?
F10 C88 C83 113.7(4) . . ?
F11 C88 F12 105.2(5) . . ?
F11 C88 C83 112.0(5) . . ?
F12 C88 C83 112.2(4) . . ?
N8 C89 H89A 109.2 . . ?
N8 C89 H89B 109.2 . . ?
N8 C89 C90 112.2(4) . . ?
H89A C89 H89B 107.9 . . ?
C90 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
C89 C90 H90A 109.3 . . ?
C89 C90 H90B 109.3 . . ?
C89 C90 C91 111.7(5) . . ?
H90A C90 H90B 107.9 . . ?
C91 C90 H90A 109.3 . . ?
C91 C90 H90B 109.3 . . ?
C90 C91 H91A 108.8 . . ?
C90 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C92 C91 C90 113.7(5) . . ?
C92 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 O5 H5A 109.5 . . ?
O5 C93 H93A 109.5 . . ?
O5 C93 H93B 109.5 . . ?
O5 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 O6 H6A 109.5 . . ?
O6 C94 H94A 109.5 . . ?
O6 C94 H94B 109.5 . . ?
O6 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C2A C1A C6A 120.0(9) . . ?
C2A C1A C13A 127.3(10) . . ?
C6A C1A C13A 99.5(9) . . ?
C1A C2A C3A 119.1(8) . . ?
C1A C2A C59A 118.0(9) . . ?
C3A C2A C59A 111.8(8) . . ?
C2A C3A C36A 96.5(8) . . ?
C4A C3A C2A 121.5(8) . . ?
C4A C3A C36A 128.7(10) . . ?
C3A C4A C5A 118.5(8) . . ?
C3A C4A C49A 118.1(9) . . ?
C5A C4A C49A 111.4(8) . . ?
C4A C5A C51A 100.0(9) . . ?
C6A C5A C4A 120.9(9) . . ?
C6A C5A C51A 126.8(10) . . ?
C1A C6A C7A 110.3(10) . . ?
C5A C6A C1A 120.0(9) . . ?
C5A C6A C7A 118.3(11) . . ?
C8A C7A C6A 113.8(11) . . ?
C8A C7A C12A 120.5(11) . . ?
C12A C7A C6A 113.5(9) . . ?
C7A C8A C9A 117.8(11) . . ?
C7A C8A C52A 129.3(12) . . ?
C9A C8A C52A 100.0(10) . . ?
C10A C9A C8A 125.2(11) . . ?
C10A C9A C54A 113.9(12) . . ?
C54A C9A C8A 108.1(11) . . ?
C9A C10A C11A 112.1(10) . . ?
C9A C10A C18A 130.2(11) . . ?
C11A C10A C18A 106.0(10) . . ?
C12A C11A C10A 125.2(10) . . ?
C12A C11A C16A 112.9(10) . . ?
C16A C11A C10A 108.6(9) . . ?
C7A C12A C13A 97.3(8) . . ?
C11A C12A C7A 118.8(10) . . ?
C11A C12A C13A 131.7(10) . . ?
C1A C13A C12A 119.1(10) . . ?
C14A C13A C1A 114.6(10) . . ?
C14A C13A C12A 115.2(10) . . ?
C13A C14A C15A 114.8(10) . . ?
C13A C14A C60A 118.6(9) . . ?
C15A C14A C60A 114.2(9) . . ?
C16A C15A C14A 129.2(10) . . ?
C24A C15A C14A 101.9(8) . . ?
C24A C15A C16A 116.7(9) . . ?
C11A C16A C17A 110.6(9) . . ?
C15A C16A C11A 115.4(9) . . ?
C15A C16A C17A 121.4(9) . . ?
C16A C17A C18A 105.4(9) . . ?
C22A C17A C16A 120.5(9) . . ?
C22A C17A C18A 122.1(9) . . ?
C17A C18A C10A 109.3(10) . . ?
C19A C18A C10A 115.4(11) . . ?
C19A C18A C17A 122.7(11) . . ?
C18A C19A C20A 112.8(12) . . ?
C18A C19A C55A 114.0(11) . . ?
C20A C19A C55A 122.1(11) . . ?
C19A C20A C57A 97.1(9) . . ?
C21A C20A C19A 129.1(10) . . ?
C21A C20A C57A 121.2(8) . . ?
C20A C21A C22A 115.6(8) . . ?
C20A C21A C29A 121.0(8) . . ?
C29A C21A C22A 110.1(8) . . ?
C17A C22A C21A 117.1(8) . . ?
C17A C22A C23A 119.3(8) . . ?
C23A C22A C21A 111.0(8) . . ?
C22A C23A C28A 101.9(7) . . ?
C24A C23A C22A 118.3(9) . . ?
C24A C23A C28A 127.6(9) . . ?
C15A C24A C23A 123.6(9) . . ?
C15A C24A C25A 111.2(7) . . ?
C25A C24A C23A 113.2(9) . . ?
C24A C25A C26A 115.8(8) . . ?
C24A C25A C60A 112.3(7) . . ?
C60A C25A C26A 119.2(8) . . ?
C27A C26A C25A 132.6(11) . . ?
C27A C26A C34A 96.2(10) . . ?
C34A C26A C25A 118.3(8) . . ?
C26A C27A C32A 121.5(11) . . ?
C28A C27A C26A 110.7(11) . . ?
C28A C27A C32A 115.6(11) . . ?
C23A C28A C29A 114.2(9) . . ?
C27A C28A C23A 119.1(10) . . ?
C27A C28A C29A 114.6(10) . . ?
C21A C29A C28A 102.6(8) . . ?
C30A C29A C21A 116.9(9) . . ?
C30A C29A C28A 128.6(11) . . ?
C29A C30A C31A 115.4(12) . . ?
C29A C30A C58A 122.6(11) . . ?
C58A C30A C31A 110.3(10) . . ?
C32A C31A C30A 116.2(12) . . ?
C32A C31A C40A 117.9(11) . . ?
C40A C31A C30A 114.8(10) . . ?
C31A C32A C27A 128.9(12) . . ?
C31A C32A C33A 119.2(11) . . ?
C33A C32A C27A 98.9(10) . . ?
C32A C33A C34A 108.6(11) . . ?
C38A C33A C32A 125.7(10) . . ?
C38A C33A C34A 114.1(11) . . ?
C26A C34A C33A 114.2(10) . . ?
C35A C34A C26A 119.9(9) . . ?
C35A C34A C33A 113.7(11) . . ?
C34A C35A C36A 131.2(10) . . ?
C59A C35A C34A 121.5(10) . . ?
C59A C35A C36A 95.3(9) . . ?
C3A C36A C35A 122.5(10) . . ?
C37A C36A C3A 111.5(11) . . ?
C37A C36A C35A 114.7(11) . . ?
C36A C37A C38A 114.9(10) . . ?
C36A C37A C48A 123.9(11) . . ?
C48A C37A C38A 109.3(10) . . ?
C33A C38A C37A 130.5(10) . . ?
C33A C38A C39A 111.3(10) . . ?
C39A C38A C37A 105.2(10) . . ?
C40A C39A C38A 124.9(10) . . ?
C40A C39A C47A 113.6(10) . . ?
C47A C39A C38A 109.6(9) . . ?
C31A C40A C41A 95.6(9) . . ?
C39A C40A C31A 120.8(11) . . ?
C39A C40A C41A 130.6(11) . . ?
C40A C41A C58A 121.4(11) . . ?
C42A C41A C40A 116.6(11) . . ?
C42A C41A C58A 110.5(11) . . ?
C41A C42A C43A 120.6(10) . . ?
C41A C42A C46A 113.7(11) . . ?
C46A C42A C43A 114.2(9) . . ?
C44A C43A C42A 100.8(8) . . ?
C56A C43A C42A 127.3(9) . . ?
C56A C43A C44A 119.0(9) . . ?
C45A C44A C43A 110.6(8) . . ?
C45A C44A C53A 116.3(9) . . ?
C53A C44A C43A 120.8(8) . . ?
C44A C45A C50A 111.7(9) . . ?
C46A C45A C44A 111.9(8) . . ?
C46A C45A C50A 123.9(9) . . ?
C45A C46A C42A 102.4(8) . . ?
C47A C46A C42A 129.0(10) . . ?
C47A C46A C45A 116.3(9) . . ?
C39A C47A C48A 110.4(8) . . ?
C46A C47A C39A 115.7(9) . . ?
C46A C47A C48A 121.9(10) . . ?
C47A C48A C37A 105.5(9) . . ?
C49A C48A C37A 122.1(9) . . ?
C49A C48A C47A 120.6(9) . . ?
C48A C49A C4A 115.2(8) . . ?
C48A C49A C50A 119.6(8) . . ?
C50A C49A C4A 112.6(8) . . ?
C45A C50A C49A 117.5(9) . . ?
C45A C50A C51A 131.1(9) . . ?
C49A C50A C51A 98.4(8) . . ?
C50A C51A C5A 117.3(9) . . ?
C52A C51A C5A 115.2(11) . . ?
C52A C51A C50A 115.3(10) . . ?
C51A C52A C8A 115.9(11) . . ?
C51A C52A C53A 113.8(12) . . ?
C53A C52A C8A 119.9(11) . . ?
C52A C53A C44A 130.3(11) . . ?
C52A C53A C54A 97.7(10) . . ?
C54A C53A C44A 117.9(9) . . ?
C9A C54A C53A 114.1(11) . . ?
C55A C54A C9A 114.1(12) . . ?
C55A C54A C53A 119.8(10) . . ?
C54A C55A C19A 131.6(11) . . ?
C54A C55A C56A 121.4(11) . . ?
C56A C55A C19A 94.6(10) . . ?
C43A C56A C55A 121.1(10) . . ?
C43A C56A C57A 112.3(9) . . ?
C55A C56A C57A 114.6(9) . . ?
C56A C57A C20A 110.8(9) . . ?
C58A C57A C20A 117.1(8) . . ?
C58A C57A C56A 118.7(9) . . ?
C30A C58A C41A 97.3(10) . . ?
C57A C58A C30A 121.2(10) . . ?
C57A C58A C41A 130.0(11) . . ?
C35A C59A C2A 113.3(9) . . ?
C60A C59A C2A 114.9(8) . . ?
C60A C59A C35A 118.7(9) . . ?
C25A C60A C14A 100.2(8) . . ?
C59A C60A C14A 126.1(9) . . ?
C59A C60A C25A 122.3(9) . . ?
C74 C75A H75C 107.2 . . ?
C74 C75A H75D 107.2 . . ?
H75C C75A H75D 106.9 . . ?
C76A C75A C74 120.4(18) . . ?
C76A C75A H75C 107.2 . . ?
C76A C75A H75D 107.2 . . ?
C75A C76A H76D 109.5 . . ?
C75A C76A H76E 109.5 . . ?
C75A C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
H79C C79A H79D 108.7 . . ?
C80A C79A H79C 110.6 . . ?
C80A C79A H79D 110.6 . . ?
C78A C79A H79C 110.6 . . ?
C78A C79A H79D 110.6 . . ?
C78A C79A C80A 105.8(16) . . ?
C79A C80A H80D 109.5 . . ?
C79A C80A H80E 109.5 . . ?
C79A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C77 C78A H78C 111.4 . . ?
C77 C78A H78D 111.4 . . ?
C79A C78A C77 101.8(12) . . ?
C79A C78A H78C 111.4 . . ?
C79A C78A H78D 111.4 . . ?
H78C C78A H78D 109.3 . . ?

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 C9 C10 C11 9.2(7) . . . . ?
O1 C9 C10 C41 179.6(5) . . . . ?
O4 C29 C30 C31 13.1(7) . . . . ?
O4 C29 C30 C60 -172.1(4) . . . . ?
N1 C1 C2 C3 38.9(7) . . . . ?
N1 C1 C2 C7 -148.1(5) . . . . ?
N1 C9 C10 C11 -171.4(4) . . . . ?
N1 C9 C10 C41 -1.0(6) . . . . ?
N2 C12 C43 C42 156.4(4) . . . . ?
N2 C12 C43 C44 1.3(5) . . . . ?
N2 C13 C14 N3 -0.4(8) . . . . ?
N2 C13 C14 C49 158.2(4) . . . . ?
N2 C13 C44 C43 -4.7(4) . . . . ?
N2 C13 C44 C45 -157.3(4) . . . . ?
N2 C61 C62 C63 171.3(5) . . . . ?
N3 C14 C49 C48 157.5(4) . . . . ?
N3 C14 C49 C50 2.2(4) . . . . ?
N3 C15 C16 N4 -1.5(8) . . . . ?
N3 C15 C16 C55 157.0(4) . . . . ?
N3 C15 C50 C49 -0.8(4) . . . . ?
N3 C15 C50 C51 -155.9(4) . . . . ?
N3 C65 C66 C67 -177.6(4) . . . . ?
N3 C65 C70 C69 177.4(4) . . . . ?
N4 C16 C55 C54 158.2(4) . . . . ?
N4 C16 C55 C56 6.4(4) . . . . ?
N4 C17 C18 C19 155.9(4) . . . . ?
N4 C17 C56 C55 -1.3(5) . . . . ?
N4 C17 C56 C57 -155.9(4) . . . . ?
N4 C73 C74 C75 -63.7(8) . . . . ?
N4 C73 C74 C75A -173.6(12) . . . . ?
N5 C21 C22 C23 45.7(8) . . . . ?
N5 C21 C22 C27 -138.4(7) . . . . ?
N5 C29 C30 C31 -167.4(4) . . . . ?
N5 C29 C30 C60 7.3(6) . . . . ?
N6 C32 C58 C57 155.3(4) . . . . ?
N6 C32 C58 C59 0.6(5) . . . . ?
N6 C33 C34 N7 -0.9(8) . . . . ?
N6 C33 C34 C52 158.6(4) . . . . ?
N6 C33 C59 C54 -157.6(4) . . . . ?
N6 C33 C59 C58 -5.1(4) . . . . ?
N6 C77 C78 C79 177.5(7) . . . . ?
N6 C77 C78A C79A -66.6(19) . . . . ?
N7 C34 C52 C51 157.3(4) . . . . ?
N7 C34 C52 C53 2.2(4) . . . . ?
N7 C35 C36 N8 -0.6(9) . . . . ?
N7 C35 C36 C46 156.6(4) . . . . ?
N7 C35 C53 C48 -156.1(4) . . . . ?
N7 C35 C53 C52 -0.8(4) . . . . ?
N7 C81 C82 C83 -178.5(4) . . . . ?
N7 C81 C86 C85 177.4(5) . . . . ?
N8 C36 C46 C45 158.7(4) . . . . ?
N8 C36 C46 C47 5.7(5) . . . . ?
N8 C37 C38 C39 157.0(5) . . . . ?
N8 C37 C47 C42 -156.2(4) . . . . ?
N8 C37 C47 C46 -0.2(5) . . . . ?
N8 C89 C90 C91 177.2(4) . . . . ?
C1 N1 C9 O1 0.7(7) . . . . ?
C1 N1 C9 C10 -178.7(4) . . . . ?
C1 N1 C40 O2 4.6(7) . . . . ?
C1 N1 C40 C39 -174.7(5) . . . . ?
C1 C2 C3 C4 173.3(5) . . . . ?
C1 C2 C7 C6 -174.1(5) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C3 C2 C7 C6 -1.2(7) . . . . ?
C3 C4 C5 C6 -1.8(8) . . . . ?
C4 C5 C6 C7 0.9(9) . . . . ?
C5 C6 C7 C2 0.6(8) . . . . ?
C7 C2 C3 C4 0.3(7) . . . . ?
C8 C1 C2 C3 172.4(6) . . . . ?
C8 C1 C2 C7 -14.6(9) . . . . ?
C9 N1 C1 C2 62.5(7) . . . . ?
C9 N1 C1 C8 -74.6(7) . . . . ?
C9 N1 C40 O2 -178.5(5) . . . . ?
C9 N1 C40 C39 2.2(7) . . . . ?
C9 C10 C11 C12 172.9(4) . . . . ?
C9 C10 C41 C39 -9.4(7) . . . . ?
C9 C10 C41 C42 -179.1(4) . . . . ?
C10 C11 C12 N2 -156.5(5) . . . . ?
C10 C11 C12 C43 7.0(6) . . . . ?
C10 C41 C42 C43 4.5(6) . . . . ?
C10 C41 C42 C47 162.4(4) . . . . ?
C11 C10 C41 C39 160.8(4) . . . . ?
C11 C10 C41 C42 -8.8(6) . . . . ?
C11 C12 C43 C42 -11.4(6) . . . . ?
C11 C12 C43 C44 -166.5(4) . . . . ?
C12 N2 C13 C14 -154.6(5) . . . . ?
C12 N2 C13 C44 5.6(4) . . . . ?
C12 N2 C61 C62 -99.7(5) . . . . ?
C12 C43 C44 C13 2.2(5) . . . . ?
C12 C43 C44 C45 157.2(4) . . . . ?
C13 N2 C12 C11 160.5(5) . . . . ?
C13 N2 C12 C43 -4.3(4) . . . . ?
C13 N2 C61 C62 66.0(6) . . . . ?
C13 C14 C49 C48 -7.1(6) . . . . ?
C13 C14 C49 C50 -162.3(3) . . . . ?
C13 C44 C45 C46 146.2(4) . . . . ?
C13 C44 C45 C48 -7.2(6) . . . . ?
C14 N3 C15 C16 -158.2(4) . . . . ?
C14 N3 C15 C50 2.2(4) . . . . ?
C14 N3 C65 C66 103.9(5) . . . . ?
C14 N3 C65 C70 -73.0(5) . . . . ?
C14 C13 C44 C43 160.4(4) . . . . ?
C14 C13 C44 C45 7.8(6) . . . . ?
C14 C49 C50 C15 -0.9(5) . . . . ?
C14 C49 C50 C51 156.1(4) . . . . ?
C15 N3 C14 C13 157.5(4) . . . . ?
C15 N3 C14 C49 -2.7(4) . . . . ?
C15 N3 C65 C66 -98.6(5) . . . . ?
C15 N3 C65 C70 84.4(5) . . . . ?
C15 C16 C55 C54 -6.3(6) . . . . ?
C15 C16 C55 C56 -158.1(3) . . . . ?
C15 C50 C51 C52 145.3(4) . . . . ?
C15 C50 C51 C54 -7.2(6) . . . . ?
C16 N4 C17 C18 -158.1(5) . . . . ?
C16 N4 C17 C56 5.4(4) . . . . ?
C16 N4 C73 C74 -49.4(6) . . . . ?
C16 C15 C50 C49 163.8(3) . . . . ?
C16 C15 C50 C51 8.7(6) . . . . ?
C16 C55 C56 C17 -3.2(5) . . . . ?
C16 C55 C56 C57 151.5(4) . . . . ?
C17 N4 C16 C15 152.5(4) . . . . ?
C17 N4 C16 C55 -7.3(4) . . . . ?
C17 N4 C73 C74 105.9(5) . . . . ?
C17 C18 C19 C20 -174.8(4) . . . . ?
C17 C18 C19 C60 -2.9(7) . . . . ?
C17 C56 C57 C58 153.2(4) . . . . ?
C17 C56 C57 C60 -5.4(6) . . . . ?
C18 C17 C56 C55 165.0(4) . . . . ?
C18 C17 C56 C57 10.4(6) . . . . ?
C18 C19 C20 O3 -6.3(8) . . . . ?
C18 C19 C20 N5 175.8(4) . . . . ?
C18 C19 C60 C30 -159.9(4) . . . . ?
C18 C19 C60 C57 7.8(6) . . . . ?
C20 N5 C21 C22 75.2(7) . . . . ?
C20 N5 C21 C28 -56.9(7) . . . . ?
C20 N5 C29 O4 -172.1(5) . . . . ?
C20 N5 C29 C30 8.5(7) . . . . ?
C20 C19 C60 C30 12.1(7) . . . . ?
C20 C19 C60 C57 179.9(4) . . . . ?
C21 N5 C20 O3 -13.9(8) . . . . ?
C21 N5 C20 C19 164.1(5) . . . . ?
C21 N5 C29 O4 9.7(7) . . . . ?
C21 N5 C29 C30 -169.7(5) . . . . ?
C21 C22 C23 C24 172.9(6) . . . . ?
C21 C22 C27 C26 -172.0(7) . . . . ?
C22 C23 C24 C25 2.0(10) . . . . ?
C23 C22 C27 C26 3.6(10) . . . . ?
C23 C24 C25 C26 -1.7(11) . . . . ?
C24 C25 C26 C27 2.4(12) . . . . ?
C25 C26 C27 C22 -3.4(12) . . . . ?
C27 C22 C23 C24 -3.0(9) . . . . ?
C28 C21 C22 C23 176.3(6) . . . . ?
C28 C21 C22 C27 -7.9(9) . . . . ?
C29 N5 C20 O3 167.9(5) . . . . ?
C29 N5 C20 C19 -14.1(8) . . . . ?
C29 N5 C21 C22 -106.4(6) . . . . ?
C29 N5 C21 C28 121.5(6) . . . . ?
C29 C30 C31 C32 177.5(4) . . . . ?
C29 C30 C60 C19 -17.8(6) . . . . ?
C29 C30 C60 C57 174.4(4) . . . . ?
C30 C31 C32 N6 -156.0(4) . . . . ?
C30 C31 C32 C58 9.0(6) . . . . ?
C31 C30 C60 C19 156.8(4) . . . . ?
C31 C30 C60 C57 -11.0(6) . . . . ?
C31 C32 C58 C57 -13.5(6) . . . . ?
C31 C32 C58 C59 -168.2(4) . . . . ?
C32 N6 C33 C34 -154.5(5) . . . . ?
C32 N6 C33 C59 5.6(4) . . . . ?
C32 N6 C77 C78 -81.9(7) . . . . ?
C32 N6 C77 C78A -58.5(12) . . . . ?
C32 C58 C59 C33 2.9(5) . . . . ?
C32 C58 C59 C54 157.6(4) . . . . ?
C33 N6 C32 C31 162.3(5) . . . . ?
C33 N6 C32 C58 -3.9(4) . . . . ?
C33 N6 C77 C78 89.9(7) . . . . ?
C33 N6 C77 C78A 113.3(11) . . . . ?
C33 C34 C52 C51 -7.6(6) . . . . ?
C33 C34 C52 C53 -162.7(4) . . . . ?
C34 N7 C35 C36 -158.8(5) . . . . ?
C34 N7 C35 C53 2.1(4) . . . . ?
C34 N7 C81 C82 113.9(5) . . . . ?
C34 N7 C81 C86 -64.2(6) . . . . ?
C34 C33 C59 C54 7.5(6) . . . . ?
C34 C33 C59 C58 160.0(4) . . . . ?
C34 C52 C53 C35 -0.9(5) . . . . ?
C34 C52 C53 C48 156.3(4) . . . . ?
C35 N7 C34 C33 158.2(4) . . . . ?
C35 N7 C34 C52 -2.7(4) . . . . ?
C35 N7 C81 C82 -93.7(5) . . . . ?
C35 N7 C81 C86 88.2(5) . . . . ?
C35 C36 C46 C45 -5.2(6) . . . . ?
C35 C36 C46 C47 -158.2(4) . . . . ?
C36 N8 C37 C38 -163.3(5) . . . . ?
C36 N8 C37 C47 3.9(5) . . . . ?
C36 N8 C89 C90 -99.5(6) . . . . ?
C36 C35 C53 C48 8.9(6) . . . . ?
C36 C35 C53 C52 164.2(4) . . . . ?
C36 C46 C47 C37 -3.5(5) . . . . ?
C36 C46 C47 C42 152.5(4) . . . . ?
C37 N8 C36 C35 152.5(5) . . . . ?
C37 N8 C36 C46 -5.9(5) . . . . ?
C37 N8 C89 C90 63.4(6) . . . . ?
C37 C38 C39 C40 -176.9(4) . . . . ?
C37 C38 C39 C41 -3.4(7) . . . . ?
C38 C37 C47 C42 13.3(7) . . . . ?
C38 C37 C47 C46 169.3(4) . . . . ?
C38 C39 C40 O2 -17.3(8) . . . . ?
C38 C39 C40 N1 162.0(4) . . . . ?
C38 C39 C41 C10 -157.6(5) . . . . ?
C38 C39 C41 C42 12.1(7) . . . . ?
C39 C41 C42 C43 -165.8(4) . . . . ?
C39 C41 C42 C47 -8.0(6) . . . . ?
C40 N1 C1 C2 -120.3(5) . . . . ?
C40 N1 C1 C8 102.6(7) . . . . ?
C40 N1 C9 O1 -176.2(5) . . . . ?
C40 N1 C9 C10 4.4(7) . . . . ?
C40 C39 C41 C10 16.0(7) . . . . ?
C40 C39 C41 C42 -174.3(4) . . . . ?
C41 C10 C11 C12 3.0(7) . . . . ?
C41 C39 C40 O2 168.9(5) . . . . ?
C41 C39 C40 N1 -11.8(7) . . . . ?
C41 C42 C43 C12 5.7(6) . . . . ?
C41 C42 C43 C44 157.7(4) . . . . ?
C41 C42 C47 C37 -4.5(6) . . . . ?
C41 C42 C47 C46 -157.5(4) . . . . ?
C42 C43 C44 C13 -152.9(4) . . . . ?
C42 C43 C44 C45 2.1(6) . . . . ?
C43 C42 C47 C37 154.1(4) . . . . ?
C43 C42 C47 C46 1.1(6) . . . . ?
C43 C44 C45 C46 -3.7(6) . . . . ?
C43 C44 C45 C48 -157.2(4) . . . . ?
C44 C13 C14 N3 -159.3(4) . . . . ?
C44 C13 C14 C49 -0.7(5) . . . . ?
C44 C45 C46 C36 -146.0(4) . . . . ?
C44 C45 C46 C47 4.1(6) . . . . ?
C44 C45 C48 C49 -0.7(6) . . . . ?
C44 C45 C48 C53 152.3(4) . . . . ?
C45 C46 C47 C37 -158.8(4) . . . . ?
C45 C46 C47 C42 -2.8(6) . . . . ?
C45 C48 C49 C14 7.9(6) . . . . ?
C45 C48 C49 C50 160.9(4) . . . . ?
C45 C48 C53 C35 -6.7(6) . . . . ?
C45 C48 C53 C52 -159.9(4) . . . . ?
C46 C45 C48 C49 -154.5(4) . . . . ?
C46 C45 C48 C53 -1.4(6) . . . . ?
C47 C37 C38 C39 -9.1(6) . . . . ?
C47 C42 C43 C12 -152.7(4) . . . . ?
C47 C42 C43 C44 -0.7(6) . . . . ?
C48 C45 C46 C36 7.5(6) . . . . ?
C48 C45 C46 C47 157.6(4) . . . . ?
C48 C49 C50 C15 -158.1(4) . . . . ?
C48 C49 C50 C51 -1.1(6) . . . . ?
C49 C48 C53 C35 145.3(4) . . . . ?
C49 C48 C53 C52 -7.8(6) . . . . ?
C49 C50 C51 C52 -7.5(6) . . . . ?
C49 C50 C51 C54 -160.0(4) . . . . ?
C50 C15 C16 N4 -160.3(4) . . . . ?
C50 C15 C16 C55 -1.9(5) . . . . ?
C50 C51 C52 C34 -144.3(4) . . . . ?
C50 C51 C52 C53 8.4(6) . . . . ?
C50 C51 C54 C55 -1.2(5) . . . . ?
C50 C51 C54 C59 152.6(4) . . . . ?
C51 C52 C53 C35 -158.0(4) . . . . ?
C51 C52 C53 C48 -0.8(6) . . . . ?
C51 C54 C55 C16 8.0(6) . . . . ?
C51 C54 C55 C56 156.7(4) . . . . ?
C51 C54 C59 C33 -7.1(6) . . . . ?
C51 C54 C59 C58 -156.8(4) . . . . ?
C52 C51 C54 C55 -154.6(4) . . . . ?
C52 C51 C54 C59 -0.9(5) . . . . ?
C53 C35 C36 N8 -160.0(5) . . . . ?
C53 C35 C36 C46 -2.8(6) . . . . ?
C53 C48 C49 C14 -144.2(4) . . . . ?
C53 C48 C49 C50 8.7(6) . . . . ?
C54 C51 C52 C34 8.3(6) . . . . ?
C54 C51 C52 C53 161.0(4) . . . . ?
C54 C55 C56 C17 -157.1(4) . . . . ?
C54 C55 C56 C57 -2.4(6) . . . . ?
C55 C54 C59 C33 146.4(4) . . . . ?
C55 C54 C59 C58 -3.3(6) . . . . ?
C55 C56 C57 C58 1.7(6) . . . . ?
C55 C56 C57 C60 -157.0(4) . . . . ?
C56 C17 C18 C19 -6.1(6) . . . . ?
C56 C57 C58 C32 -153.4(4) . . . . ?
C56 C57 C58 C59 -1.9(6) . . . . ?
C56 C57 C60 C19 -3.7(6) . . . . ?
C56 C57 C60 C30 164.9(4) . . . . ?
C57 C58 C59 C33 -151.9(4) . . . . ?
C57 C58 C59 C54 2.8(6) . . . . ?
C58 C57 C60 C19 -162.0(4) . . . . ?
C58 C57 C60 C30 6.7(6) . . . . ?
C59 C33 C34 N7 -159.8(4) . . . . ?
C59 C33 C34 C52 -0.3(5) . . . . ?
C59 C54 C55 C16 -145.6(4) . . . . ?
C59 C54 C55 C56 3.1(6) . . . . ?
C60 C19 C20 O3 -178.5(5) . . . . ?
C60 C19 C20 N5 3.6(7) . . . . ?
C60 C30 C31 C32 3.0(6) . . . . ?
C60 C57 C58 C32 5.4(6) . . . . ?
C60 C57 C58 C59 156.9(4) . . . . ?
C61 N2 C12 C11 -31.4(7) . . . . ?
C61 N2 C12 C43 163.9(4) . . . . ?
C61 N2 C13 C14 38.3(7) . . . . ?
C61 N2 C13 C44 -161.5(4) . . . . ?
C61 C62 C63 C64 168.7(6) . . . . ?
C65 N3 C14 C13 -42.2(6) . . . . ?
C65 N3 C14 C49 157.6(3) . . . . ?
C65 N3 C15 C16 41.8(6) . . . . ?
C65 N3 C15 C50 -157.9(4) . . . . ?
C65 C66 C67 C68 0.9(7) . . . . ?
C65 C66 C67 C72 174.9(4) . . . . ?
C66 C65 C70 C69 0.4(7) . . . . ?
C66 C67 C68 C69 -0.8(7) . . . . ?
C66 C67 C72 F1 -84.7(5) . . . . ?
C66 C67 C72 F2 154.9(4) . . . . ?
C66 C67 C72 F3 33.2(6) . . . . ?
C67 C68 C69 C70 0.6(8) . . . . ?
C67 C68 C69 C71 -177.4(5) . . . . ?
C68 C67 C72 F1 89.4(5) . . . . ?
C68 C67 C72 F2 -31.0(7) . . . . ?
C68 C67 C72 F3 -152.7(4) . . . . ?
C68 C69 C70 C65 -0.4(8) . . . . ?
C68 C69 C71 F4 -28.4(7) . . . . ?
C68 C69 C71 F5 93.5(6) . . . . ?
C68 C69 C71 F6 -146.8(5) . . . . ?
C70 C65 C66 C67 -0.7(7) . . . . ?
C70 C69 C71 F4 153.6(5) . . . . ?
C70 C69 C71 F5 -84.5(6) . . . . ?
C70 C69 C71 F6 35.1(7) . . . . ?
C71 C69 C70 C65 177.6(5) . . . . ?
C72 C67 C68 C69 -174.8(5) . . . . ?
C73 N4 C16 C15 -49.4(7) . . . . ?
C73 N4 C16 C55 150.8(4) . . . . ?
C73 N4 C17 C18 42.9(7) . . . . ?
C73 N4 C17 C56 -153.6(4) . . . . ?
C73 C74 C75 C76 -168.8(8) . . . . ?
C73 C74 C75A C76A 74(3) . . . . ?
C77 N6 C32 C31 -24.5(7) . . . . ?
C77 N6 C32 C58 169.3(4) . . . . ?
C77 N6 C33 C34 32.9(8) . . . . ?
C77 N6 C33 C59 -166.9(4) . . . . ?
C77 C78 C79 C80 -178.9(9) . . . . ?
C81 N7 C34 C33 -45.7(7) . . . . ?
C81 N7 C34 C52 153.4(4) . . . . ?
C81 N7 C35 C36 45.8(7) . . . . ?
C81 N7 C35 C53 -153.3(4) . . . . ?
C81 C82 C83 C84 1.2(7) . . . . ?
C81 C82 C83 C88 178.8(4) . . . . ?
C82 C81 C86 C85 -0.7(7) . . . . ?
C82 C83 C84 C85 -0.9(7) . . . . ?
C82 C83 C88 F10 155.9(5) . . . . ?
C82 C83 C88 F11 -83.5(6) . . . . ?
C82 C83 C88 F12 34.5(7) . . . . ?
C83 C84 C85 C86 -0.2(8) . . . . ?
C83 C84 C85 C87 178.7(5) . . . . ?
C84 C83 C88 F10 -26.5(7) . . . . ?
C84 C83 C88 F11 94.1(6) . . . . ?
C84 C83 C88 F12 -147.9(5) . . . . ?
C84 C85 C86 C81 1.1(8) . . . . ?
C84 C85 C87 F7 148.9(5) . . . . ?
C84 C85 C87 F8 -91.3(7) . . . . ?
C84 C85 C87 F9 30.2(8) . . . . ?
C86 C81 C82 C83 -0.4(7) . . . . ?
C86 C85 C87 F7 -32.1(8) . . . . ?
C86 C85 C87 F8 87.6(7) . . . . ?
C86 C85 C87 F9 -150.8(5) . . . . ?
C87 C85 C86 C81 -177.9(5) . . . . ?
C88 C83 C84 C85 -178.5(5) . . . . ?
C89 N8 C36 C35 -42.9(8) . . . . ?
C89 N8 C36 C46 158.7(4) . . . . ?
C89 N8 C37 C38 31.1(8) . . . . ?
C89 N8 C37 C47 -161.8(4) . . . . ?
C89 C90 C91 C92 66.3(7) . . . . ?
C1A C2A C3A C4A -2.2(10) . . . . ?
C1A C2A C3A C36A -146.0(7) . . . . ?
C1A C2A C59A C35A 141.2(8) . . . . ?
C1A C2A C59A C60A 0.2(10) . . . . ?
C1A C6A C7A C8A -144.9(8) . . . . ?
C1A C6A C7A C12A -2.1(10) . . . . ?
C1A C13A C14A C15A -143.3(8) . . . . ?
C1A C13A C14A C60A -3.3(12) . . . . ?
C2A C1A C6A C5A -0.8(11) . . . . ?
C2A C1A C6A C7A 142.0(7) . . . . ?
C2A C1A C13A C12A -134.6(10) . . . . ?
C2A C1A C13A C14A 7.8(14) . . . . ?
C2A C3A C4A C5A 1.7(10) . . . . ?
C2A C3A C4A C49A -137.9(8) . . . . ?
C2A C3A C36A C35A 7.8(11) . . . . ?
C2A C3A C36A C37A 149.3(8) . . . . ?
C2A C59A C60A C14A 3.8(11) . . . . ?
C2A C59A C60A C25A 139.9(8) . . . . ?
C3A C2A C59A C35A -2.4(9) . . . . ?
C3A C2A C59A C60A -143.4(7) . . . . ?
C3A C4A C5A C6A -0.7(11) . . . . ?
C3A C4A C5A C51A -145.1(7) . . . . ?
C3A C4A C49A C48A 0.0(10) . . . . ?
C3A C4A C49A C50A 141.9(7) . . . . ?
C3A C36A C37A C38A -144.9(8) . . . . ?
C3A C36A C37A C48A -6.2(13) . . . . ?
C4A C3A C36A C35A -131.9(11) . . . . ?
C4A C3A C36A C37A 9.6(13) . . . . ?
C4A C5A C6A C1A 0.3(11) . . . . ?
C4A C5A C6A C7A -139.7(9) . . . . ?
C4A C5A C51A C50A 5.9(9) . . . . ?
C4A C5A C51A C52A 146.9(8) . . . . ?
C4A C49A C50A C45A -142.1(7) . . . . ?
C4A C49A C50A C51A 3.6(8) . . . . ?
C5A C4A C49A C48A -142.3(7) . . . . ?
C5A C4A C49A C50A -0.4(8) . . . . ?
C5A C6A C7A C8A -1.3(11) . . . . ?
C5A C6A C7A C12A 141.5(8) . . . . ?
C5A C51A C52A C8A 0.9(12) . . . . ?
C5A C51A C52A C53A -144.1(8) . . . . ?
C6A C1A C2A C3A 1.8(10) . . . . ?
C6A C1A C2A C59A -139.2(8) . . . . ?
C6A C1A C13A C12A 5.4(10) . . . . ?
C6A C1A C13A C14A 147.7(8) . . . . ?
C6A C5A C51A C50A -135.5(10) . . . . ?
C6A C5A C51A C52A 5.4(13) . . . . ?
C6A C7A C8A C9A 141.4(9) . . . . ?
C6A C7A C8A C52A 8.3(14) . . . . ?
C6A C7A C12A C11A -142.0(8) . . . . ?
C6A C7A C12A C13A 4.7(9) . . . . ?
C7A C8A C9A C10A -4.8(14) . . . . ?
C7A C8A C9A C54A -143.4(9) . . . . ?
C7A C8A C52A C51A -8.2(15) . . . . ?
C7A C8A C52A C53A 134.6(11) . . . . ?
C7A C12A C13A C1A -6.4(10) . . . . ?
C7A C12A C13A C14A -148.5(8) . . . . ?
C8A C7A C12A C11A -1.9(13) . . . . ?
C8A C7A C12A C13A 144.8(8) . . . . ?
C8A C9A C10A C11A 7.6(13) . . . . ?
C8A C9A C10A C18A -129.4(12) . . . . ?
C8A C9A C54A C53A 1.3(11) . . . . ?
C8A C9A C54A C55A 144.1(9) . . . . ?
C8A C52A C53A C44A -132.4(11) . . . . ?
C8A C52A C53A C54A 4.9(11) . . . . ?
C9A C8A C52A C51A -147.2(9) . . . . ?
C9A C8A C52A C53A -4.4(11) . . . . ?
C9A C10A C11A C12A -8.1(12) . . . . ?
C9A C10A C11A C16A -145.8(8) . . . . ?
C9A C10A C18A C17A 136.6(11) . . . . ?
C9A C10A C18A C19A -6.6(15) . . . . ?
C9A C54A C55A C19A -8.9(16) . . . . ?
C9A C54A C55A C56A -140.8(10) . . . . ?
C10A C9A C54A C53A -142.5(9) . . . . ?
C10A C9A C54A C55A 0.3(12) . . . . ?
C10A C11A C12A C7A 5.7(13) . . . . ?
C10A C11A C12A C13A -127.4(12) . . . . ?
C10A C11A C16A C15A 142.5(7) . . . . ?
C10A C11A C16A C17A 0.0(9) . . . . ?
C10A C18A C19A C20A 143.4(9) . . . . ?
C10A C18A C19A C55A -1.4(12) . . . . ?
C11A C10A C18A C17A -2.3(10) . . . . ?
C11A C10A C18A C19A -145.5(9) . . . . ?
C11A C12A C13A C1A 133.5(10) . . . . ?
C11A C12A C13A C14A -8.7(14) . . . . ?
C11A C16A C17A C18A -1.3(9) . . . . ?
C11A C16A C17A C22A 142.1(8) . . . . ?
C12A C7A C8A C9A 1.4(13) . . . . ?
C12A C7A C8A C52A -131.7(12) . . . . ?
C12A C11A C16A C15A -0.9(10) . . . . ?
C12A C11A C16A C17A -143.4(7) . . . . ?
C12A C13A C14A C15A 0.6(12) . . . . ?
C12A C13A C14A C60A 140.6(8) . . . . ?
C13A C1A C2A C3A 134.6(10) . . . . ?
C13A C1A C2A C59A -6.3(13) . . . . ?
C13A C1A C6A C5A -144.6(8) . . . . ?
C13A C1A C6A C7A -1.8(9) . . . . ?
C13A C14A C15A C16A 6.7(13) . . . . ?
C13A C14A C15A C24A 146.6(8) . . . . ?
C13A C14A C60A C25A -145.7(8) . . . . ?
C13A C14A C60A C59A -2.2(12) . . . . ?
C14A C15A C16A C11A -6.5(12) . . . . ?
C14A C15A C16A C17A 131.6(10) . . . . ?
C14A C15A C24A C23A -141.9(7) . . . . ?
C14A C15A C24A C25A -2.0(8) . . . . ?
C15A C14A C60A C25A -5.5(8) . . . . ?
C15A C14A C60A C59A 138.0(8) . . . . ?
C15A C16A C17A C18A -141.2(8) . . . . ?
C15A C16A C17A C22A 2.2(12) . . . . ?
C15A C24A C25A C26A -142.9(7) . . . . ?
C15A C24A C25A C60A -1.4(8) . . . . ?
C16A C11A C12A C7A 141.8(8) . . . . ?
C16A C11A C12A C13A 8.7(13) . . . . ?
C16A C15A C24A C23A 4.2(11) . . . . ?
C16A C15A C24A C25A 144.0(7) . . . . ?
C16A C17A C18A C10A 2.2(9) . . . . ?
C16A C17A C18A C19A 142.3(9) . . . . ?
C16A C17A C22A C21A -139.8(8) . . . . ?
C16A C17A C22A C23A -1.3(11) . . . . ?
C17A C18A C19A C20A 5.5(14) . . . . ?
C17A C18A C19A C55A -139.3(10) . . . . ?
C17A C22A C23A C24A 1.8(10) . . . . ?
C17A C22A C23A C28A -143.5(7) . . . . ?
C18A C10A C11A C12A 139.1(9) . . . . ?
C18A C10A C11A C16A 1.4(9) . . . . ?
C18A C17A C22A C21A -2.5(11) . . . . ?
C18A C17A C22A C23A 136.0(8) . . . . ?
C18A C19A C20A C21A -9.1(14) . . . . ?
C18A C19A C20A C57A -150.0(8) . . . . ?
C18A C19A C55A C54A 9.5(16) . . . . ?
C18A C19A C55A C56A 150.0(8) . . . . ?
C19A C20A C21A C22A 6.5(12) . . . . ?
C19A C20A C21A C29A -130.6(10) . . . . ?
C19A C20A C57A C56A 3.8(8) . . . . ?
C19A C20A C57A C58A 144.3(7) . . . . ?
C19A C55A C56A C43A -145.0(8) . . . . ?
C19A C55A C56A C57A -5.2(9) . . . . ?
C20A C19A C55A C54A -131.7(12) . . . . ?
C20A C19A C55A C56A 8.8(11) . . . . ?
C20A C21A C22A C17A -0.2(9) . . . . ?
C20A C21A C22A C23A -142.0(7) . . . . ?
C20A C21A C29A C28A 142.5(7) . . . . ?
C20A C21A C29A C30A -3.5(11) . . . . ?
C20A C57A C58A C30A 0.6(12) . . . . ?
C20A C57A C58A C41A -133.9(10) . . . . ?
C21A C20A C57A C56A -141.3(7) . . . . ?
C21A C20A C57A C58A -0.8(10) . . . . ?
C21A C22A C23A C24A 142.6(6) . . . . ?
C21A C22A C23A C28A -2.7(7) . . . . ?
C21A C29A C30A C31A 142.7(9) . . . . ?
C21A C29A C30A C58A 3.3(12) . . . . ?
C22A C17A C18A C10A -140.5(8) . . . . ?
C22A C17A C18A C19A -0.4(14) . . . . ?
C22A C21A C29A C28A 3.3(8) . . . . ?
C22A C21A C29A C30A -142.7(7) . . . . ?
C22A C23A C24A C15A -3.4(11) . . . . ?
C22A C23A C24A C25A -142.5(7) . . . . ?
C22A C23A C28A C27A 145.6(8) . . . . ?
C22A C23A C28A C29A 5.0(9) . . . . ?
C23A C24A C25A C26A 1.3(9) . . . . ?
C23A C24A C25A C60A 142.9(6) . . . . ?
C23A C28A C29A C21A -5.3(9) . . . . ?
C23A C28A C29A C30A 135.0(10) . . . . ?
C24A C15A C16A C11A -141.6(8) . . . . ?
C24A C15A C16A C17A -3.5(11) . . . . ?
C24A C23A C28A C27A 4.8(13) . . . . ?
C24A C23A C28A C29A -135.7(9) . . . . ?
C24A C25A C26A C27A 8.2(13) . . . . ?
C24A C25A C26A C34A 139.7(8) . . . . ?
C24A C25A C60A C14A 4.0(7) . . . . ?
C24A C25A C60A C59A -141.3(8) . . . . ?
C25A C26A C27A C28A -10.4(15) . . . . ?
C25A C26A C27A C32A 130.4(12) . . . . ?
C25A C26A C34A C33A -140.7(8) . . . . ?
C25A C26A C34A C35A -0.7(12) . . . . ?
C26A C25A C60A C14A 144.1(7) . . . . ?
C26A C25A C60A C59A -1.2(11) . . . . ?
C26A C27A C28A C23A 3.4(12) . . . . ?
C26A C27A C28A C29A 143.9(8) . . . . ?
C26A C27A C32A C31A -132.5(12) . . . . ?
C26A C27A C32A C33A 7.1(12) . . . . ?
C26A C34A C35A C36A -132.1(11) . . . . ?
C26A C34A C35A C59A 0.7(13) . . . . ?
C27A C26A C34A C33A 5.7(10) . . . . ?
C27A C26A C34A C35A 145.7(8) . . . . ?
C27A C28A C29A C21A -147.7(8) . . . . ?
C27A C28A C29A C30A -7.4(13) . . . . ?
C27A C32A C33A C34A -2.3(9) . . . . ?
C27A C32A C33A C38A -142.9(9) . . . . ?
C28A C23A C24A C15A 131.9(10) . . . . ?
C28A C23A C24A C25A -7.2(11) . . . . ?
C28A C27A C32A C31A 6.6(15) . . . . ?
C28A C27A C32A C33A 146.2(9) . . . . ?
C28A C29A C30A C31A 7.0(14) . . . . ?
C28A C29A C30A C58A -132.4(11) . . . . ?
C29A C21A C22A C17A 141.3(7) . . . . ?
C29A C21A C22A C23A -0.5(8) . . . . ?
C29A C30A C31A C32A 0.1(12) . . . . ?
C29A C30A C31A C40A -143.2(9) . . . . ?
C29A C30A C58A C41A 144.6(9) . . . . ?
C29A C30A C58A C57A -2.0(14) . . . . ?
C30A C31A C32A C27A -7.0(15) . . . . ?
C30A C31A C32A C33A -139.8(10) . . . . ?
C30A C31A C40A C39A 140.2(9) . . . . ?
C30A C31A C40A C41A -4.8(9) . . . . ?
C31A C30A C58A C41A 3.3(9) . . . . ?
C31A C30A C58A C57A -143.2(8) . . . . ?
C31A C32A C33A C34A 142.3(9) . . . . ?
C31A C32A C33A C38A 1.8(14) . . . . ?
C31A C40A C41A C42A 147.7(9) . . . . ?
C31A C40A C41A C58A 7.8(11) . . . . ?
C32A C27A C28A C23A -139.9(9) . . . . ?
C32A C27A C28A C29A 0.5(12) . . . . ?
C32A C31A C40A C39A -2.5(13) . . . . ?
C32A C31A C40A C41A -147.5(8) . . . . ?
C32A C33A C34A C26A -2.3(11) . . . . ?
C32A C33A C34A C35A -144.8(9) . . . . ?
C32A C33A C38A C37A 129.2(12) . . . . ?
C32A C33A C38A C39A -5.3(12) . . . . ?
C33A C34A C35A C36A 8.0(15) . . . . ?
C33A C34A C35A C59A 140.8(9) . . . . ?
C33A C38A C39A C40A 5.2(12) . . . . ?
C33A C38A C39A C47A 145.2(8) . . . . ?
C34A C26A C27A C28A -149.0(8) . . . . ?
C34A C26A C27A C32A -8.1(11) . . . . ?
C34A C33A C38A C37A -9.5(15) . . . . ?
C34A C33A C38A C39A -144.0(8) . . . . ?
C34A C35A C36A C3A 132.0(12) . . . . ?
C34A C35A C36A C37A -8.4(15) . . . . ?
C34A C35A C59A C2A -140.3(8) . . . . ?
C34A C35A C59A C60A -0.9(13) . . . . ?
C35A C36A C37A C38A -0.2(12) . . . . ?
C35A C36A C37A C48A 138.5(10) . . . . ?
C35A C59A C60A C14A -134.9(9) . . . . ?
C35A C59A C60A C25A 1.2(12) . . . . ?
C36A C3A C4A C5A 132.8(10) . . . . ?
C36A C3A C4A C49A -6.7(12) . . . . ?
C36A C35A C59A C2A 6.0(9) . . . . ?
C36A C35A C59A C60A 145.4(8) . . . . ?
C36A C37A C38A C33A 9.3(15) . . . . ?
C36A C37A C38A C39A 145.8(8) . . . . ?
C36A C37A C48A C47A -142.0(9) . . . . ?
C36A C37A C48A C49A 0.8(14) . . . . ?
C37A C38A C39A C40A -140.6(9) . . . . ?
C37A C38A C39A C47A -0.6(9) . . . . ?
C37A C48A C49A C4A 2.7(11) . . . . ?
C37A C48A C49A C50A -136.4(8) . . . . ?
C38A C33A C34A C26A 143.3(9) . . . . ?
C38A C33A C34A C35A 0.8(12) . . . . ?
C38A C37A C48A C47A -1.4(10) . . . . ?
C38A C37A C48A C49A 141.4(8) . . . . ?
C38A C39A C40A C31A -1.6(14) . . . . ?
C38A C39A C40A C41A 129.7(12) . . . . ?
C38A C39A C47A C46A -143.7(7) . . . . ?
C38A C39A C47A C48A -0.2(9) . . . . ?
C39A C40A C41A C42A 8.2(15) . . . . ?
C39A C40A C41A C58A -131.7(11) . . . . ?
C39A C47A C48A C37A 1.0(9) . . . . ?
C39A C47A C48A C49A -142.5(8) . . . . ?
C40A C31A C32A C27A 135.2(12) . . . . ?
C40A C31A C32A C33A 2.4(13) . . . . ?
C40A C39A C47A C46A 1.1(10) . . . . ?
C40A C39A C47A C48A 144.6(7) . . . . ?
C40A C41A C42A C43A -140.7(9) . . . . ?
C40A C41A C42A C46A 0.5(13) . . . . ?
C40A C41A C58A C30A -7.5(11) . . . . ?
C40A C41A C58A C57A 134.5(11) . . . . ?
C41A C42A C43A C44A 144.6(9) . . . . ?
C41A C42A C43A C56A 4.6(14) . . . . ?
C41A C42A C46A C45A -147.6(8) . . . . ?
C41A C42A C46A C47A -8.0(13) . . . . ?
C42A C41A C58A C30A -149.5(9) . . . . ?
C42A C41A C58A C57A -7.6(15) . . . . ?
C42A C43A C44A C45A -1.7(8) . . . . ?
C42A C43A C44A C53A -142.5(7) . . . . ?
C42A C43A C56A C55A 131.9(10) . . . . ?
C42A C43A C56A C57A -8.7(12) . . . . ?
C42A C46A C47A C39A 7.2(12) . . . . ?
C42A C46A C47A C48A -131.8(10) . . . . ?
C43A C42A C46A C45A -3.8(9) . . . . ?
C43A C42A C46A C47A 135.7(9) . . . . ?
C43A C44A C45A C46A -0.5(8) . . . . ?
C43A C44A C45A C50A -144.4(6) . . . . ?
C43A C44A C53A C52A 129.7(11) . . . . ?
C43A C44A C53A C54A -0.9(11) . . . . ?
C43A C56A C57A C20A 144.4(7) . . . . ?
C43A C56A C57A C58A 4.6(11) . . . . ?
C44A C43A C56A C55A -1.8(12) . . . . ?
C44A C43A C56A C57A -142.4(7) . . . . ?
C44A C45A C46A C42A 2.5(8) . . . . ?
C44A C45A C46A C47A -143.2(7) . . . . ?
C44A C45A C50A C49A 142.8(7) . . . . ?
C44A C45A C50A C51A 10.5(12) . . . . ?
C44A C53A C54A C9A 140.7(8) . . . . ?
C44A C53A C54A C55A 0.2(13) . . . . ?
C45A C44A C53A C52A -9.0(13) . . . . ?
C45A C44A C53A C54A -139.6(8) . . . . ?
C45A C46A C47A C39A 142.2(8) . . . . ?
C45A C46A C47A C48A 3.2(11) . . . . ?
C45A C50A C51A C5A 132.5(9) . . . . ?
C45A C50A C51A C52A -8.5(14) . . . . ?
C46A C42A C43A C44A 3.5(9) . . . . ?
C46A C42A C43A C56A -136.4(9) . . . . ?
C46A C45A C50A C49A 4.0(11) . . . . ?
C46A C45A C50A C51A -128.3(11) . . . . ?
C46A C47A C48A C37A 141.8(8) . . . . ?
C46A C47A C48A C49A -1.7(12) . . . . ?
C47A C39A C40A C31A -140.2(9) . . . . ?
C47A C39A C40A C41A -9.0(13) . . . . ?
C47A C48A C49A C4A 140.1(8) . . . . ?
C47A C48A C49A C50A 1.0(11) . . . . ?
C48A C37A C38A C33A -135.3(11) . . . . ?
C48A C37A C38A C39A 1.3(10) . . . . ?
C48A C49A C50A C45A -2.1(10) . . . . ?
C48A C49A C50A C51A 143.7(7) . . . . ?
C49A C4A C5A C6A 141.4(7) . . . . ?
C49A C4A C5A C51A -3.1(8) . . . . ?
C49A C50A C51A C5A -6.0(9) . . . . ?
C49A C50A C51A C52A -146.9(8) . . . . ?
C50A C45A C46A C42A 141.3(8) . . . . ?
C50A C45A C46A C47A -4.5(11) . . . . ?
C50A C51A C52A C8A 142.7(9) . . . . ?
C50A C51A C52A C53A -2.4(12) . . . . ?
C51A C5A C6A C1A 134.6(10) . . . . ?
C51A C5A C6A C7A -5.3(13) . . . . ?
C51A C52A C53A C44A 11.1(15) . . . . ?
C51A C52A C53A C54A 148.5(9) . . . . ?
C52A C8A C9A C10A 140.2(10) . . . . ?
C52A C8A C9A C54A 1.6(10) . . . . ?
C52A C53A C54A C9A -3.5(10) . . . . ?
C52A C53A C54A C55A -144.0(9) . . . . ?
C53A C44A C45A C46A 142.2(7) . . . . ?
C53A C44A C45A C50A -1.7(9) . . . . ?
C53A C54A C55A C19A 131.6(12) . . . . ?
C53A C54A C55A C56A -0.3(14) . . . . ?
C54A C9A C10A C11A 144.3(8) . . . . ?
C54A C9A C10A C18A 7.2(15) . . . . ?
C54A C55A C56A C43A 1.1(14) . . . . ?
C54A C55A C56A C57A 140.9(9) . . . . ?
C55A C19A C20A C21A 132.5(11) . . . . ?
C55A C19A C20A C57A -8.3(11) . . . . ?
C55A C56A C57A C20A 1.1(10) . . . . ?
C55A C56A C57A C58A -138.7(9) . . . . ?
C56A C43A C44A C45A 142.4(7) . . . . ?
C56A C43A C44A C53A 1.7(11) . . . . ?
C56A C57A C58A C30A 137.9(9) . . . . ?
C56A C57A C58A C41A 3.5(14) . . . . ?
C57A C20A C21A C22A 139.4(7) . . . . ?
C57A C20A C21A C29A 2.3(10) . . . . ?
C58A C30A C31A C32A 144.4(9) . . . . ?
C58A C30A C31A C40A 1.0(11) . . . . ?
C58A C41A C42A C43A 3.4(13) . . . . ?
C58A C41A C42A C46A 144.6(8) . . . . ?
C59A C2A C3A C4A 141.0(7) . . . . ?
C59A C2A C3A C36A -2.8(8) . . . . ?
C59A C35A C36A C3A -9.1(11) . . . . ?
C59A C35A C36A C37A -149.4(8) . . . . ?
C60A C14A C15A C16A -135.1(9) . . . . ?
C60A C14A C15A C24A 4.8(9) . . . . ?
C60A C25A C26A C27A -130.6(11) . . . . ?
C60A C25A C26A C34A 1.0(11) . . . . ?
C80A C79A C78A C77 -168.7(16) . . . . ?

