# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_cu_alex1519s_a
_database_code_depnum_ccdc_archive 'CCDC 1840333'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H24 B12 F60 O12, C16 H36 N'
_chemical_formula_sum            'C100 H60 B12 F60 N O12'
_chemical_formula_weight         2737.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3889(3)
_cell_length_b                   13.8983(3)
_cell_length_c                   29.7778(7)
_cell_angle_alpha                97.6210(10)
_cell_angle_beta                 100.2900(10)
_cell_angle_gamma                93.5830(10)
_cell_volume                     5382.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      68.07

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             2726
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.606
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS micro--focus source'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            92226
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             18759
_reflns_number_gt                12994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0803P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18759
_refine_ls_number_parameters     1768
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.54006(11) 0.07130(11) 0.90804(5) 0.0230(4) Uani 1 1 d . . . . .
O2 O 0.30644(11) 0.02606(11) 0.92711(5) 0.0227(4) Uani 1 1 d . . . . .
O3 O 0.44554(12) 0.21182(10) 0.98761(6) 0.0238(4) Uani 1 1 d . . . . .
O4 O 0.68336(11) 0.15879(11) 1.00936(5) 0.0219(3) Uani 1 1 d . . . . .
O5 O 0.68756(11) -0.07090(11) 0.96023(5) 0.0239(4) Uani 1 1 d . . . . .
O6 O 0.45333(12) -0.15957(11) 0.91302(5) 0.0251(4) Uani 1 1 d . . . . .
O7 O 0.67883(12) 0.15194(11) 0.49264(6) 0.0247(4) Uani 1 1 d . . . . .
O8 O 0.52977(12) 0.19618(11) 0.56806(5) 0.0257(4) Uani 1 1 d . . . . .
O9 O 0.43394(12) 0.18779(11) 0.45876(6) 0.0273(4) Uani 1 1 d . . . . .
O10 O 0.30345(12) -0.02220(11) 0.42238(6) 0.0260(4) Uani 1 1 d . . . . .
O11 O 0.53289(12) 0.01240(11) 0.39934(6) 0.0267(4) Uani 1 1 d . . . . .
O12 O 0.69419(12) -0.08207(11) 0.47101(6) 0.0259(4) Uani 1 1 d . . . . .
B1 B 0.5249(2) 0.03971(19) 0.95011(9) 0.0204(6) Uani 1 1 d . . . . .
B2 B 0.3957(2) 0.01668(19) 0.95924(9) 0.0211(6) Uani 1 1 d . . . . .
B3 B 0.4749(2) 0.11713(18) 0.99359(9) 0.0199(5) Uani 1 1 d . . . . .
B4 B 0.6031(2) 0.08570(18) 1.00615(9) 0.0196(5) Uani 1 1 d . . . . .
B5 B 0.60506(19) -0.04049(18) 0.97974(9) 0.0194(5) Uani 1 1 d . . . . .
B6 B 0.4748(2) -0.08315(19) 0.95021(9) 0.0207(6) Uani 1 1 d . . . . .
B7 B 0.6004(2) 0.08052(19) 0.49560(9) 0.0219(6) Uani 1 1 d . . . . .
B8 B 0.5202(2) 0.10741(19) 0.53849(10) 0.0233(6) Uani 1 1 d . . . . .
B9 B 0.4678(2) 0.10616(19) 0.47912(9) 0.0225(6) Uani 1 1 d . . . . .
B10 B 0.3955(2) -0.01123(19) 0.45558(10) 0.0232(6) Uani 1 1 d . . . . .
B11 B 0.5199(2) 0.01062(19) 0.44494(9) 0.0233(6) Uani 1 1 d . . . . .
B12 B 0.6080(2) -0.04834(19) 0.48607(9) 0.0237(6) Uani 1 1 d . . . . .
F1 F 0.50851(14) 0.25116(13) 0.86021(6) 0.0589(5) Uani 1 1 d . . . . .
F2 F 0.49203(16) 0.26615(18) 0.76941(7) 0.0836(7) Uani 1 1 d . . . . .
F3 F 0.60342(14) 0.15874(16) 0.71752(6) 0.0661(6) Uani 1 1 d . . . . .
F4 F 0.73270(14) 0.03832(12) 0.75646(6) 0.0532(5) Uani 1 1 d . . . . .
F5 F 0.75058(13) 0.02310(12) 0.84689(6) 0.0490(4) Uani 1 1 d . . . . .
F6 F 0.18477(11) -0.04117(10) 0.82701(5) 0.0380(4) Uani 1 1 d . . . . .
F7 F -0.00949(12) -0.01671(12) 0.79000(6) 0.0486(4) Uani 1 1 d . . . . .
F8 F -0.09098(11) 0.15238(13) 0.81472(6) 0.0503(4) Uani 1 1 d . . . . .
F9 F 0.02030(12) 0.29341(12) 0.87849(6) 0.0492(4) Uani 1 1 d . . . . .
F10 F 0.20989(11) 0.26562(10) 0.91946(5) 0.0398(4) Uani 1 1 d . . . . .
F11 F 0.40776(12) 0.37512(10) 0.92992(5) 0.0392(4) Uani 1 1 d . . . . .
F12 F 0.27703(13) 0.51324(12) 0.93738(6) 0.0528(5) Uani 1 1 d . . . . .
F13 F 0.24757(12) 0.59235(11) 1.02207(7) 0.0529(5) Uani 1 1 d . . . . .
F14 F 0.35101(14) 0.53272(12) 1.09900(6) 0.0547(5) Uani 1 1 d . . . . .
F15 F 0.48105(13) 0.39414(11) 1.09175(6) 0.0489(4) Uani 1 1 d . . . . .
F16 F 0.81424(11) 0.32928(10) 1.11322(5) 0.0362(4) Uani 1 1 d . . . . .
F17 F 0.95144(12) 0.47867(10) 1.11379(5) 0.0386(4) Uani 1 1 d . . . . .
F18 F 1.06012(11) 0.47880(10) 1.04502(6) 0.0391(4) Uani 1 1 d . . . . .
F19 F 1.02408(12) 0.33011(11) 0.97353(5) 0.0424(4) Uani 1 1 d . . . . .
F20 F 0.88089(12) 0.18393(10) 0.97040(5) 0.0381(4) Uani 1 1 d . . . . .
F21 F 0.90162(11) 0.00289(10) 0.97671(6) 0.0402(4) Uani 1 1 d . . . . .
F22 F 1.03534(12) -0.00905(12) 0.91894(6) 0.0505(5) Uani 1 1 d . . . . .
F23 F 1.03337(12) -0.17670(14) 0.85988(6) 0.0523(5) Uani 1 1 d . . . . .
F24 F 0.89954(12) -0.33119(12) 0.86012(5) 0.0465(4) Uani 1 1 d . . . . .
F25 F 0.76430(11) -0.31793(10) 0.91712(5) 0.0384(4) Uani 1 1 d . . . . .
F26 F 0.65104(13) -0.16877(15) 0.85465(7) 0.0671(6) Uani 1 1 d . . . . .
F27 F 0.70766(14) -0.33494(19) 0.81296(7) 0.0907(8) Uani 1 1 d . . . . .
F28 F 0.56845(19) -0.48786(15) 0.77846(6) 0.0843(7) Uani 1 1 d . . . . .
F29 F 0.36806(18) -0.46829(14) 0.77930(8) 0.0858(7) Uani 1 1 d . . . . .
F30 F 0.31083(13) -0.30290(14) 0.82053(6) 0.0623(5) Uani 1 1 d . . . . .
F31 F 0.83033(14) 0.26512(14) 0.58190(6) 0.0612(5) Uani 1 1 d . . . . .
F32 F 0.97088(16) 0.41774(13) 0.59383(8) 0.0895(8) Uani 1 1 d . . . . .
F33 F 1.07498(15) 0.44499(14) 0.52599(11) 0.1084(10) Uani 1 1 d . . . . .
F34 F 1.03499(18) 0.3218(2) 0.44538(10) 0.1099(10) Uani 1 1 d . . . . .
F35 F 0.89118(16) 0.17085(16) 0.43263(7) 0.0715(6) Uani 1 1 d . . . . .
F36 F 0.41586(13) 0.22742(12) 0.65658(6) 0.0530(5) Uani 1 1 d . . . . .
F37 F 0.36788(14) 0.39879(16) 0.69634(7) 0.0761(7) Uani 1 1 d . . . . .
F38 F 0.48629(17) 0.56522(13) 0.69647(6) 0.0713(6) Uani 1 1 d . . . . .
F39 F 0.66252(19) 0.55426(12) 0.66390(7) 0.0788(7) Uani 1 1 d . . . . .
F40 F 0.71303(14) 0.38371(12) 0.62587(7) 0.0624(5) Uani 1 1 d . . . . .
F41 F 0.51991(14) 0.40777(11) 0.55268(6) 0.0513(5) Uani 1 1 d . . . . .
F42 F 0.3916(2) 0.53867(13) 0.57241(9) 0.0906(8) Uani 1 1 d . . . . .
F43 F 0.23199(17) 0.56664(16) 0.50775(12) 0.1183(12) Uani 1 1 d . . . . .
F44 F 0.19887(15) 0.45645(18) 0.42243(11) 0.1166(11) Uani 1 1 d . . . . .
F45 F 0.32871(16) 0.32124(13) 0.40310(7) 0.0716(6) Uani 1 1 d . . . . .
F46 F 0.16828(14) 0.17561(12) 0.39484(6) 0.0531(5) Uani 1 1 d . . . . .
F47 F -0.02247(15) 0.17199(17) 0.34675(7) 0.0788(7) Uani 1 1 d . . . . .
F48 F -0.10462(13) 0.01355(19) 0.28554(7) 0.0857(7) Uani 1 1 d . . . . .
F49 F 0.00537(14) -0.14261(15) 0.27177(6) 0.0681(6) Uani 1 1 d . . . . .
F50 F 0.19784(13) -0.13810(11) 0.31894(5) 0.0443(4) Uani 1 1 d . . . . .
F51 F 0.5028(2) 0.1543(2) 0.33232(12) 0.0500(8) Uani 0.674(4) 1 d . . P A 1
F52 F 0.4786(2) 0.1197(2) 0.23906(10) 0.0710(11) Uani 0.674(4) 1 d . . P A 1
F53 F 0.5868(2) -0.0138(3) 0.19861(9) 0.0665(10) Uani 0.674(4) 1 d . . P A 1
F54 F 0.7167(2) -0.1127(2) 0.25060(11) 0.0616(10) Uani 0.674(4) 1 d . . P A 1
F55 F 0.7436(2) -0.0786(2) 0.34358(12) 0.0442(8) Uani 0.674(4) 1 d . . P A 1
F51A F 0.5039(5) 0.1291(5) 0.2994(3) 0.060(2) Uani 0.326(4) 1 d . . P A 2
F52A F 0.5408(5) 0.0464(5) 0.2173(2) 0.064(2) Uani 0.326(4) 1 d . . P A 2
F53A F 0.6724(6) -0.0918(4) 0.2132(2) 0.068(2) Uani 0.326(4) 1 d . . P A 2
F54A F 0.7725(4) -0.1465(4) 0.2927(2) 0.064(2) Uani 0.326(4) 1 d . . P A 2
F55A F 0.7427(5) -0.0592(5) 0.3751(3) 0.0555(17) Uani 0.326(4) 1 d . . P A 2
F56 F 0.70569(11) -0.34374(10) 0.41025(5) 0.0381(4) Uani 1 1 d . . . . .
F57 F 0.82649(13) -0.37024(11) 0.34697(6) 0.0481(4) Uani 1 1 d . . . . .
F58 F 0.98417(13) -0.23851(13) 0.34810(6) 0.0505(4) Uani 1 1 d . . . . .
F59 F 1.02627(11) -0.08028(11) 0.41548(6) 0.0463(4) Uani 1 1 d . . . . .
F60 F 0.91020(11) -0.05602(10) 0.48024(6) 0.0394(4) Uani 1 1 d . . . . .
C1 C 0.63296(19) 0.12518(19) 0.90618(9) 0.0307(6) Uani 1 1 d . . . . .
H1A H 0.6920 0.0898 0.9177 0.037 Uiso 1 1 calc R U . . .
H1B H 0.6390 0.1899 0.9254 0.037 Uiso 1 1 calc R U . . .
C2 C 0.62950(19) 0.13639(18) 0.85635(9) 0.0294(6) Uani 1 1 d . . . . .
C3 C 0.5650(2) 0.1982(2) 0.83538(10) 0.0398(7) Uani 1 1 d . . . . .
C4 C 0.5558(2) 0.2057(2) 0.78930(11) 0.0498(8) Uani 1 1 d . . . . .
C5 C 0.6119(2) 0.1520(2) 0.76274(10) 0.0435(7) Uani 1 1 d . . . . .
C6 C 0.6778(2) 0.0910(2) 0.78252(9) 0.0364(6) Uani 1 1 d . . . . .
C7 C 0.6858(2) 0.08405(18) 0.82867(9) 0.0316(6) Uani 1 1 d . . . . .
C8 C 0.31142(17) 0.09562(17) 0.89561(8) 0.0252(5) Uani 1 1 d . . . . .
H8A H 0.3488 0.0706 0.8713 0.030 Uiso 1 1 calc R U . . .
H8B H 0.3477 0.1579 0.9123 0.030 Uiso 1 1 calc R U . . .
C9 C 0.20360(17) 0.11129(17) 0.87430(8) 0.0247(5) Uani 1 1 d . . . . .
C10 C 0.14548(19) 0.04169(18) 0.84089(8) 0.0273(5) Uani 1 1 d . . . . .
C11 C 0.0459(2) 0.05405(19) 0.82140(9) 0.0329(6) Uani 1 1 d . . . . .
C12 C 0.00491(19) 0.1385(2) 0.83418(10) 0.0360(7) Uani 1 1 d . . . . .
C13 C 0.0601(2) 0.2097(2) 0.86688(9) 0.0339(6) Uani 1 1 d . . . . .
C14 C 0.15849(19) 0.19472(18) 0.88700(9) 0.0296(6) Uani 1 1 d . . . . .
C15 C 0.51402(18) 0.29645(16) 1.00540(9) 0.0282(6) Uani 1 1 d . . . . .
H15A H 0.5603 0.3081 0.9838 0.034 Uiso 1 1 calc R U . . .
H15B H 0.5555 0.2891 1.0356 0.034 Uiso 1 1 calc R U . . .
C16 C 0.44730(18) 0.37907(16) 1.01057(9) 0.0266(5) Uani 1 1 d . . . . .
C17 C 0.39345(19) 0.41169(17) 0.97212(9) 0.0302(6) Uani 1 1 d . . . . .
C18 C 0.3262(2) 0.48169(19) 0.97552(10) 0.0364(7) Uani 1 1 d . . . . .
C19 C 0.3122(2) 0.52258(18) 1.01847(11) 0.0369(7) Uani 1 1 d . . . . .
C20 C 0.3645(2) 0.49293(19) 1.05714(10) 0.0371(7) Uani 1 1 d . . . . .
C21 C 0.4314(2) 0.42189(18) 1.05280(10) 0.0332(6) Uani 1 1 d . . . . .
C22 C 0.77277(18) 0.16132(18) 1.04345(9) 0.0292(6) Uani 1 1 d . . . . .
H22A H 0.8073 0.1012 1.0376 0.035 Uiso 1 1 calc R U . . .
H22B H 0.7544 0.1646 1.0743 0.035 Uiso 1 1 calc R U . . .
C23 C 0.84355(17) 0.24926(16) 1.04212(8) 0.0237(5) Uani 1 1 d . . . . .
C24 C 0.86333(18) 0.32762(17) 1.07741(9) 0.0259(5) Uani 1 1 d . . . . .
C25 C 0.93346(19) 0.40494(17) 1.07829(9) 0.0271(5) Uani 1 1 d . . . . .
C26 C 0.98821(18) 0.40550(17) 1.04340(9) 0.0279(6) Uani 1 1 d . . . . .
C27 C 0.97013(19) 0.33042(18) 1.00748(9) 0.0283(6) Uani 1 1 d . . . . .
C28 C 0.89845(18) 0.25497(17) 1.00681(8) 0.0260(5) Uani 1 1 d . . . . .
C29 C 0.75002(17) -0.14173(17) 0.97874(9) 0.0255(5) Uani 1 1 d . . . . .
H29A H 0.7086 -0.2038 0.9778 0.031 Uiso 1 1 calc R U . . .
H29B H 0.7832 -0.1178 1.0111 0.031 Uiso 1 1 calc R U . . .
C30 C 0.82867(17) -0.15603(17) 0.94856(9) 0.0256(5) Uani 1 1 d . . . . .
C31 C 0.89959(18) -0.08009(18) 0.94789(9) 0.0289(6) Uani 1 1 d . . . . .
C32 C 0.96797(19) -0.0854(2) 0.91850(10) 0.0357(7) Uani 1 1 d . . . . .
C33 C 0.9666(2) -0.1695(2) 0.88859(9) 0.0361(7) Uani 1 1 d . . . . .
C34 C 0.8991(2) -0.2478(2) 0.88868(9) 0.0338(6) Uani 1 1 d . . . . .
C35 C 0.83055(18) -0.24001(18) 0.91862(9) 0.0287(6) Uani 1 1 d . . . . .
C36 C 0.4489(2) -0.14134(18) 0.86658(8) 0.0317(6) Uani 1 1 d . . . . .
H36A H 0.4961 -0.0841 0.8658 0.038 Uiso 1 1 calc R U . . .
H36B H 0.3790 -0.1282 0.8529 0.038 Uiso 1 1 calc R U . . .
C37 C 0.47925(19) -0.23056(18) 0.84025(8) 0.0278(6) Uani 1 1 d . . . . .
C38 C 0.5794(2) -0.2427(2) 0.83680(10) 0.0404(7) Uani 1 1 d . . . . .
C39 C 0.6095(2) -0.3275(3) 0.81566(10) 0.0522(9) Uani 1 1 d . . . . .
C40 C 0.5392(3) -0.4035(2) 0.79794(11) 0.0533(9) Uani 1 1 d . . . . .
C41 C 0.4388(3) -0.3941(2) 0.79882(11) 0.0499(8) Uani 1 1 d . . . . .
C42 C 0.4107(2) -0.3094(2) 0.81990(10) 0.0389(7) Uani 1 1 d . . . . .
C43 C 0.78154(19) 0.12585(19) 0.50235(10) 0.0360(6) Uani 1 1 d . . . . .
H43A H 0.7933 0.0765 0.4771 0.043 Uiso 1 1 calc R U . . .
H43B H 0.7928 0.0970 0.5313 0.043 Uiso 1 1 calc R U . . .
C44 C 0.85486(18) 0.21413(17) 0.50702(9) 0.0285(6) Uani 1 1 d . . . . .
C45 C 0.8780(2) 0.2800(2) 0.54665(10) 0.0382(7) Uani 1 1 d . . . . .
C46 C 0.9498(2) 0.3570(2) 0.55342(13) 0.0529(9) Uani 1 1 d . . . . .
C47 C 1.0016(3) 0.3706(2) 0.51950(16) 0.0628(11) Uani 1 1 d . . . . .
C48 C 0.9825(2) 0.3093(3) 0.47895(15) 0.0630(11) Uani 1 1 d . . . . .
C49 C 0.9083(2) 0.2310(2) 0.47253(11) 0.0434(7) Uani 1 1 d . . . . .
C50 C 0.5869(2) 0.20433(17) 0.61410(8) 0.0301(6) Uani 1 1 d . . . . .
H50A H 0.6606 0.2034 0.6137 0.036 Uiso 1 1 calc R U . . .
H50B H 0.5656 0.1493 0.6292 0.036 Uiso 1 1 calc R U . . .
C51 C 0.56574(19) 0.30000(18) 0.63982(8) 0.0282(6) Uani 1 1 d . . . . .
C52 C 0.4785(2) 0.30717(19) 0.65848(9) 0.0350(6) Uani 1 1 d . . . . .
C53 C 0.4526(2) 0.3950(2) 0.67846(10) 0.0462(8) Uani 1 1 d . . . . .
C54 C 0.5133(3) 0.4788(2) 0.67919(10) 0.0471(8) Uani 1 1 d . . . . .
C55 C 0.6014(3) 0.47331(19) 0.66223(10) 0.0460(8) Uani 1 1 d . . . . .
C56 C 0.6260(2) 0.38428(19) 0.64267(10) 0.0384(7) Uani 1 1 d . . . . .
C57 C 0.49438(19) 0.27868(17) 0.46723(9) 0.0304(6) Uani 1 1 d . . . . .
H57A H 0.5242 0.2886 0.4399 0.037 Uiso 1 1 calc R U . . .
H57B H 0.5507 0.2797 0.4939 0.037 Uiso 1 1 calc R U . . .
C58 C 0.42667(19) 0.35767(17) 0.47718(10) 0.0312(6) Uani 1 1 d . . . . .
C59 C 0.4398(2) 0.41573(19) 0.51984(11) 0.0395(7) Uani 1 1 d . . . . .
C60 C 0.3751(3) 0.4843(2) 0.53014(15) 0.0601(10) Uani 1 1 d . . . . .
C61 C 0.2956(3) 0.4984(3) 0.4985(2) 0.0748(14) Uani 1 1 d . . . . .
C62 C 0.2769(2) 0.4444(3) 0.45541(18) 0.0683(13) Uani 1 1 d . . . . .
C63 C 0.3442(2) 0.3745(2) 0.44524(12) 0.0487(8) Uani 1 1 d . . . . .
C64 C 0.29942(19) 0.02452(18) 0.38202(9) 0.0287(6) Uani 1 1 d . . . . .
H64A H 0.3406 -0.0087 0.3612 0.034 Uiso 1 1 calc R U . . .
H64B H 0.3276 0.0934 0.3909 0.034 Uiso 1 1 calc R U . . .
C65 C 0.19026(19) 0.0194(2) 0.35793(9) 0.0324(6) Uani 1 1 d . . . . .
C66 C 0.1303(2) 0.0957(2) 0.36470(10) 0.0409(7) Uani 1 1 d . . . . .
C67 C 0.0314(2) 0.0936(3) 0.34076(12) 0.0529(9) Uani 1 1 d . . . . .
C68 C -0.0088(2) 0.0141(3) 0.30991(12) 0.0554(9) Uani 1 1 d . . . . .
C69 C 0.0457(2) -0.0636(2) 0.30275(10) 0.0470(8) Uani 1 1 d . . . . .
C70 C 0.1450(2) -0.0605(2) 0.32669(9) 0.0362(6) Uani 1 1 d . . . . .
C71 C 0.6233(2) 0.0602(2) 0.39089(10) 0.0511(8) Uani 1 1 d . . . . .
H71A H 0.6840 0.0363 0.4087 0.061 Uiso 1 1 calc R U . . .
H71B H 0.6250 0.1314 0.4004 0.061 Uiso 1 1 calc R U . . .
C72 C 0.62314(18) 0.03829(18) 0.34032(7) 0.0275(6) Uani 1 1 d G . . . .
C73 C 0.5554(2) 0.0885(2) 0.31314(13) 0.0368(17) Uani 0.674(4) 1 d DG . P A 1
C74 C 0.5440(3) 0.0710(4) 0.26537(12) 0.0436(13) Uani 0.674(4) 1 d DG . P A 1
C75 C 0.6004(5) 0.0033(5) 0.24478(8) 0.043(3) Uani 0.674(4) 1 d DG . P A 1
C76 C 0.6681(5) -0.0469(5) 0.27197(16) 0.042(3) Uani 0.674(4) 1 d DG . P A 1
C77 C 0.6795(3) -0.0294(3) 0.31974(15) 0.0313(17) Uani 0.674(4) 1 d DG . P A 1
C73A C 0.5720(8) 0.0655(8) 0.2997(4) 0.024(2) Uani 0.326(4) 1 d D . P A 2
C74A C 0.5896(10) 0.0219(10) 0.2571(4) 0.030(3) Uani 0.326(4) 1 d D . P A 2
C75A C 0.6544(11) -0.0514(10) 0.2553(5) 0.024(3) Uani 0.326(4) 1 d D . P A 2
C76A C 0.7084(8) -0.0749(8) 0.2959(4) 0.042(3) Uani 0.326(4) 1 d D . P A 2
C77A C 0.6857(13) -0.0281(13) 0.3367(6) 0.059(5) Uani 0.326(4) 1 d D . P A 2
C78 C 0.72934(19) -0.17416(18) 0.47915(9) 0.0293(6) Uani 1 1 d . . . . .
H78A H 0.6715 -0.2251 0.4730 0.035 Uiso 1 1 calc R U . . .
H78B H 0.7648 -0.1708 0.5115 0.035 Uiso 1 1 calc R U . . .
C79 C 0.80175(19) -0.19662(17) 0.44647(9) 0.0268(5) Uani 1 1 d . . . . .
C80 C 0.78409(19) -0.27634(18) 0.41224(9) 0.0294(6) Uani 1 1 d . . . . .
C81 C 0.8446(2) -0.29098(19) 0.37952(9) 0.0345(6) Uani 1 1 d . . . . .
C82 C 0.9248(2) -0.2240(2) 0.37999(9) 0.0351(6) Uani 1 1 d . . . . .
C83 C 0.9460(2) -0.1449(2) 0.41398(10) 0.0350(6) Uani 1 1 d . . . . .
C84 C 0.88601(19) -0.13268(18) 0.44686(9) 0.0299(6) Uani 1 1 d . . . . .
N1 N 0.00554(19) 0.55107(15) 0.73745(8) 0.0409(6) Uani 1 1 d . . . . .
C85 C -0.0829(3) 0.4719(2) 0.72772(13) 0.0601(10) Uani 1 1 d . . . . .
H85A H -0.0636 0.4109 0.7116 0.072 Uiso 0.531(13) 1 calc R U P B 1
H85B H -0.1431 0.4930 0.7082 0.072 Uiso 0.531(13) 1 calc R U P B 1
H85C H -0.1215 0.4766 0.6966 0.072 Uiso 0.469(13) 1 calc R U P B 2
H85D H -0.0522 0.4089 0.7252 0.072 Uiso 0.469(13) 1 calc R U P B 2
C86 C -0.1086(7) 0.4549(5) 0.7784(3) 0.037(2) Uani 0.531(13) 1 d . . P B 1
H86A H -0.0510 0.4269 0.7964 0.044 Uiso 0.531(13) 1 calc R U P B 1
H86B H -0.1192 0.5179 0.7959 0.044 Uiso 0.531(13) 1 calc R U P B 1
C87 C -0.2037(8) 0.3863(6) 0.7705(3) 0.057(2) Uani 0.531(13) 1 d . . P B 1
H87A H -0.1940 0.3228 0.7531 0.068 Uiso 0.531(13) 1 calc R U P B 1
H87B H -0.2624 0.4142 0.7532 0.068 Uiso 0.531(13) 1 calc R U P B 1
C86A C -0.1603(8) 0.4629(5) 0.7576(4) 0.043(2) Uani 0.469(13) 1 d . . P B 2
H86C H -0.2297 0.4562 0.7386 0.051 Uiso 0.469(13) 1 calc R U P B 2
H86D H -0.1536 0.5221 0.7808 0.051 Uiso 0.469(13) 1 calc R U P B 2
C87A C -0.1436(9) 0.3732(6) 0.7819(3) 0.047(2) Uani 0.469(13) 1 d . . P B 2
H87C H -0.0719 0.3758 0.7981 0.056 Uiso 0.469(13) 1 calc R U P B 2
H87D H -0.1588 0.3129 0.7592 0.056 Uiso 0.469(13) 1 calc R U P B 2
C88 C -0.2202(3) 0.3744(2) 0.81853(13) 0.0730(12) Uani 1 1 d . . . . .
H88A H -0.1915 0.4333 0.8400 0.110 Uiso 1 1 calc R U . B 1
H88B H -0.1864 0.3182 0.8284 0.110 Uiso 1 1 calc R U . B 1
H88C H -0.2934 0.3640 0.8183 0.110 Uiso 1 1 calc R U . B 1
C89 C -0.0306(2) 0.64991(19) 0.75288(10) 0.0449(8) Uani 1 1 d . . . . .
H89A H -0.0412 0.6517 0.7850 0.054 Uiso 1 1 calc R U . . .
H89B H 0.0245 0.7010 0.7531 0.054 Uiso 1 1 calc R U . . .
C90 C -0.1279(2) 0.6757(2) 0.72375(12) 0.0518(8) Uani 1 1 d . . . . .
H90A H -0.1191 0.6731 0.6913 0.062 Uiso 1 1 calc R U . . .
H90B H -0.1847 0.6272 0.7245 0.062 Uiso 1 1 calc R U . . .
C91 C -0.1544(2) 0.7765(2) 0.74122(12) 0.0541(9) Uani 1 1 d . . . . .
H91A H -0.1026 0.8258 0.7360 0.065 Uiso 1 1 calc R U . . .
H91B H -0.1528 0.7822 0.7748 0.065 Uiso 1 1 calc R U . . .
C92 C -0.2589(3) 0.7969(2) 0.71715(13) 0.0626(10) Uani 1 1 d . . . . .
H92A H -0.2620 0.7877 0.6837 0.094 Uiso 1 1 calc R U . . .
H92B H -0.2714 0.8642 0.7276 0.094 Uiso 1 1 calc R U . . .
H92C H -0.3109 0.7521 0.7246 0.094 Uiso 1 1 calc R U . . .
C93 C 0.0446(2) 0.5522(2) 0.69261(10) 0.0376(7) Uani 1 1 d . . . . .
H93A H -0.0114 0.5680 0.6689 0.045 Uiso 1 1 calc R U . . .
H93B H 0.0619 0.4858 0.6822 0.045 Uiso 1 1 calc R U . . .
C94 C 0.1372(2) 0.6233(2) 0.69486(10) 0.0418(7) Uani 1 1 d . . . . .
H94A H 0.1219 0.6901 0.7060 0.050 Uiso 1 1 calc R U . . .
H94B H 0.1954 0.6061 0.7170 0.050 Uiso 1 1 calc R U . . .
C95 C 0.1656(3) 0.6202(2) 0.64750(13) 0.0585(10) Uani 1 1 d . . . . .
H95A H 0.1833 0.5538 0.6372 0.070 Uiso 1 1 calc R U . . .
H95B H 0.1058 0.6339 0.6252 0.070 Uiso 1 1 calc R U . . .
C96 C 0.2548(3) 0.6933(3) 0.64724(17) 0.0835(14) Uani 1 1 d . . . . .
H96A H 0.2378 0.7592 0.6575 0.125 Uiso 1 1 calc R U . . .
H96B H 0.2689 0.6895 0.6159 0.125 Uiso 1 1 calc R U . . .
H96C H 0.3151 0.6783 0.6682 0.125 Uiso 1 1 calc R U . . .
C97 C 0.0882(3) 0.5308(2) 0.77602(10) 0.0530(9) Uani 1 1 d . . . . .
H97A H 0.0587 0.5304 0.8042 0.064 Uiso 1 1 calc R U . . .
H97B H 0.1421 0.5856 0.7824 0.064 Uiso 1 1 calc R U . . .
C98 C 0.1380(3) 0.4365(2) 0.76766(11) 0.0481(8) Uani 1 1 d . . . . .
H98A H 0.1844 0.4427 0.7455 0.058 Uiso 1 1 calc R U . . .
H98B H 0.0850 0.3825 0.7541 0.058 Uiso 1 1 calc R U . . .
C99 C 0.1981(3) 0.4134(2) 0.81291(11) 0.0569(9) Uani 1 1 d . . . . .
H99A H 0.1504 0.4021 0.8339 0.068 Uiso 1 1 calc R U . . .
H99B H 0.2464 0.4703 0.8278 0.068 Uiso 1 1 calc R U . . .
C100 C 0.2571(3) 0.3240(2) 0.80582(13) 0.0631(10) Uani 1 1 d . . . . .
H10A H 0.2096 0.2676 0.7909 0.095 Uiso 1 1 calc R U . . .
H10B H 0.2929 0.3108 0.8358 0.095 Uiso 1 1 calc R U . . .
H10C H 0.3067 0.3361 0.7862 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 B1 1.424(3) . ?
O1 C1 1.425(3) . ?
O2 B2 1.416(3) . ?
O2 C8 1.440(3) . ?
O3 B3 1.421(3) . ?
O3 C15 1.425(3) . ?
O4 B4 1.413(3) . ?
O4 C22 1.420(3) . ?
O5 B5 1.399(3) . ?
O5 C29 1.433(3) . ?
O6 B6 1.405(3) . ?
O6 C36 1.430(3) . ?
O7 B7 1.422(3) . ?
O7 C43 1.433(3) . ?
O8 B8 1.402(3) . ?
O8 C50 1.432(3) . ?
O9 B9 1.417(3) . ?
O9 C57 1.424(3) . ?
O10 B10 1.422(3) . ?
O10 C64 1.434(3) . ?
O11 B11 1.403(3) . ?
O11 C71 1.422(3) . ?
O12 B12 1.396(3) . ?
O12 C78 1.427(3) . ?
B1 B6 1.796(4) . ?
B1 B5 1.802(4) . ?
B1 B2 1.813(4) . ?
B1 B4 1.817(4) . ?
B1 B3 1.820(4) . ?
B2 B3 1.780(4) . ?
B2 B5 1.806(4) 2_657 ?
B2 B6 1.817(3) . ?
B2 B4 1.864(4) 2_657 ?
B3 B4 1.785(4) . ?
B3 B5 1.816(4) 2_657 ?
B3 B6 1.823(4) 2_657 ?
B4 B6 1.808(4) 2_657 ?
B4 B5 1.828(4) . ?
B4 B2 1.864(4) 2_657 ?
B5 B2 1.806(4) 2_657 ?
B5 B3 1.816(4) 2_657 ?
B5 B6 1.831(4) . ?
B6 B4 1.808(4) 2_657 ?
B6 B3 1.823(4) 2_657 ?
B7 B12 1.788(4) . ?
B7 B11 1.811(4) . ?
B7 B9 1.825(4) . ?
B7 B8 1.827(4) . ?
B7 B10 1.842(4) 2_656 ?
B8 B9 1.779(4) . ?
B8 B10 1.809(4) 2_656 ?
B8 B12 1.836(4) 2_656 ?
B8 B11 1.850(4) 2_656 ?
B9 B12 1.802(4) 2_656 ?
B9 B11 1.815(4) . ?
B9 B10 1.830(4) . ?
B10 B11 1.765(4) . ?
B10 B8 1.809(4) 2_656 ?
B10 B12 1.833(4) 2_656 ?
B10 B7 1.842(4) 2_656 ?
B11 B8 1.850(4) 2_656 ?
B11 B12 1.853(4) . ?
B12 B9 1.802(4) 2_656 ?
B12 B10 1.833(4) 2_656 ?
B12 B8 1.836(4) 2_656 ?
F1 C3 1.336(3) . ?
F2 C4 1.352(3) . ?
F3 C5 1.347(3) . ?
F4 C6 1.341(3) . ?
F5 C7 1.346(3) . ?
F6 C10 1.342(3) . ?
F7 C11 1.345(3) . ?
F8 C12 1.348(3) . ?
F9 C13 1.339(3) . ?
F10 C14 1.343(3) . ?
F11 C17 1.343(3) . ?
F12 C18 1.348(3) . ?
F13 C19 1.345(3) . ?
F14 C20 1.342(3) . ?
F15 C21 1.346(3) . ?
F16 C24 1.348(3) . ?
F17 C25 1.348(3) . ?
F18 C26 1.347(3) . ?
F19 C27 1.343(3) . ?
F20 C28 1.342(3) . ?
F21 C31 1.339(3) . ?
F22 C32 1.346(3) . ?
F23 C33 1.342(3) . ?
F24 C34 1.345(3) . ?
F25 C35 1.347(3) . ?
F26 C38 1.344(3) . ?
F27 C39 1.341(3) . ?
F28 C40 1.350(3) . ?
F29 C41 1.349(4) . ?
F30 C42 1.349(3) . ?
F31 C45 1.354(3) . ?
F32 C46 1.349(4) . ?
F33 C47 1.351(4) . ?
F34 C48 1.343(4) . ?
F35 C49 1.334(3) . ?
F36 C52 1.337(3) . ?
F37 C53 1.337(3) . ?
F38 C54 1.340(3) . ?
F39 C55 1.339(3) . ?
F40 C56 1.348(3) . ?
F41 C59 1.337(3) . ?
F42 C60 1.354(4) . ?
F43 C61 1.347(4) . ?
F44 C62 1.335(4) . ?
F45 C63 1.344(4) . ?
F46 C66 1.342(3) . ?
F47 C67 1.354(3) . ?
F48 C68 1.355(3) . ?
F49 C69 1.353(4) . ?
F50 C70 1.344(3) . ?
F51 C73 1.320(4) . ?
F52 C74 1.344(4) . ?
F53 C75 1.341(3) . ?
F54 C76 1.316(4) . ?
F55 C77 1.301(4) . ?
F51A C73A 1.309(11) . ?
F52A C74A 1.341(11) . ?
F53A C75A 1.373(13) . ?
F54A C76A 1.359(12) . ?
F55A C77A 1.394(18) . ?
F56 C80 1.350(3) . ?
F57 C81 1.346(3) . ?
F58 C82 1.347(3) . ?
F59 C83 1.347(3) . ?
F60 C84 1.337(3) . ?
C1 C2 1.505(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.381(3) . ?
C2 C3 1.384(4) . ?
C3 C4 1.374(4) . ?
C4 C5 1.368(4) . ?
C5 C6 1.373(4) . ?
C6 C7 1.376(4) . ?
C8 C9 1.511(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.380(3) . ?
C9 C14 1.380(3) . ?
C10 C11 1.386(3) . ?
C11 C12 1.364(4) . ?
C12 C13 1.367(4) . ?
C13 C14 1.387(3) . ?
C15 C16 1.507(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.376(4) . ?
C16 C17 1.385(4) . ?
C17 C18 1.372(3) . ?
C18 C19 1.379(4) . ?
C19 C20 1.364(4) . ?
C20 C21 1.383(4) . ?
C22 C23 1.508(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.386(3) . ?
C23 C28 1.394(3) . ?
C24 C25 1.376(3) . ?
C25 C26 1.375(3) . ?
C26 C27 1.368(3) . ?
C27 C28 1.372(3) . ?
C29 C30 1.508(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.376(3) . ?
C30 C31 1.380(3) . ?
C31 C32 1.374(3) . ?
C32 C33 1.369(4) . ?
C33 C34 1.371(4) . ?
C34 C35 1.389(3) . ?
C36 C37 1.495(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.382(4) . ?
C37 C42 1.382(4) . ?
C38 C39 1.379(4) . ?
C39 C40 1.353(5) . ?
C40 C41 1.363(5) . ?
C41 C42 1.365(4) . ?
C43 C44 1.498(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.369(4) . ?
C44 C49 1.388(4) . ?
C45 C46 1.362(4) . ?
C46 C47 1.350(5) . ?
C47 C48 1.356(5) . ?
C48 C49 1.396(5) . ?
C50 C51 1.513(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.364(4) . ?
C51 C52 1.383(3) . ?
C52 C53 1.379(4) . ?
C53 C54 1.373(5) . ?
C54 C55 1.366(4) . ?
C55 C56 1.381(4) . ?
C57 C58 1.500(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C63 1.376(4) . ?
C58 C59 1.388(4) . ?
C59 C60 1.368(4) . ?
C60 C61 1.332(6) . ?
C61 C62 1.372(6) . ?
C62 C63 1.406(5) . ?
C64 C65 1.502(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C70 1.381(4) . ?
C65 C66 1.384(4) . ?
C66 C67 1.383(4) . ?
C67 C68 1.354(5) . ?
C68 C69 1.355(4) . ?
C69 C70 1.386(4) . ?
C71 C72 1.496(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C77A 1.292(17) . ?
C72 C73A 1.390(10) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C73A C74A 1.400(13) . ?
C74A C75A 1.380(13) . ?
C75A C76A 1.384(12) . ?
C76A C77A 1.392(13) . ?
C78 C79 1.509(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.380(3) . ?
C79 C84 1.389(3) . ?
C80 C81 1.377(3) . ?
C81 C82 1.374(4) . ?
C82 C83 1.370(4) . ?
C83 C84 1.374(4) . ?
N1 C97 1.515(4) . ?
N1 C93 1.520(3) . ?
N1 C85 1.526(4) . ?
N1 C89 1.526(3) . ?
C85 C86A 1.491(7) . ?
C85 C86 1.648(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C86 C87 1.506(12) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.515(8) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C86A C87A 1.531(14) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C87A C88 1.625(9) . ?
C87A H87C 0.9900 . ?
C87A H87D 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.522(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.514(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.516(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.522(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.521(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.520(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.519(4) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.524(4) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.525(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 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
B1 O1 C1 120.02(19) . . ?
B2 O2 C8 118.25(18) . . ?
B3 O3 C15 121.17(18) . . ?
B4 O4 C22 119.50(18) . . ?
B5 O5 C29 121.33(18) . . ?
B6 O6 C36 121.16(18) . . ?
B7 O7 C43 116.92(18) . . ?
B8 O8 C50 119.73(18) . . ?
B9 O9 C57 121.76(19) . . ?
B10 O10 C64 119.10(19) . . ?
B11 O11 C71 119.5(2) . . ?
B12 O12 C78 122.41(19) . . ?
O1 B1 B6 120.13(19) . . ?
O1 B1 B5 123.59(18) . . ?
B6 B1 B5 61.19(14) . . ?
O1 B1 B2 118.9(2) . . ?
B6 B1 B2 60.47(14) . . ?
B5 B1 B2 108.95(18) . . ?
O1 B1 B4 124.1(2) . . ?
B6 B1 B4 109.22(18) . . ?
B5 B1 B4 60.70(14) . . ?
B2 B1 B4 106.95(17) . . ?
O1 B1 B3 122.02(19) . . ?
B6 B1 B3 107.13(17) . . ?
B5 B1 B3 107.23(17) . . ?
B2 B1 B3 58.68(14) . . ?
B4 B1 B3 58.79(14) . . ?
O2 B2 B3 123.99(19) . . ?
O2 B2 B5 119.54(19) . 2_657 ?
B3 B2 B5 60.85(15) . 2_657 ?
O2 B2 B1 125.0(2) . . ?
B3 B2 B1 60.86(15) . . ?
B5 B2 B1 109.06(18) 2_657 . ?
O2 B2 B6 121.6(2) . . ?
B3 B2 B6 107.93(18) . . ?
B5 B2 B6 107.37(18) 2_657 . ?
B1 B2 B6 59.30(14) . . ?
O2 B2 B4 118.8(2) . 2_657 ?
B3 B2 B4 107.89(18) . 2_657 ?
B5 B2 B4 59.75(14) 2_657 2_657 ?
B1 B2 B4 106.66(17) . 2_657 ?
B6 B2 B4 58.82(14) . 2_657 ?
O3 B3 B2 116.92(19) . . ?
O3 B3 B4 125.2(2) . . ?
B2 B3 B4 109.81(17) . . ?
O3 B3 B5 117.77(18) . 2_657 ?
B2 B3 B5 60.27(15) . 2_657 ?
B4 B3 B5 109.16(18) . 2_657 ?
O3 B3 B1 122.7(2) . . ?
B2 B3 B1 60.46(14) . . ?
B4 B3 B1 60.52(14) . . ?
B5 B3 B1 108.30(17) 2_657 . ?
O3 B3 B6 123.13(19) . 2_657 ?
B2 B3 B6 108.95(18) . 2_657 ?
B4 B3 B6 60.13(14) . 2_657 ?
B5 B3 B6 60.42(14) 2_657 2_657 ?
B1 B3 B6 108.07(17) . 2_657 ?
O4 B4 B3 118.69(18) . . ?
O4 B4 B6 122.4(2) . 2_657 ?
B3 B4 B6 60.99(14) . 2_657 ?
O4 B4 B1 119.25(19) . . ?
B3 B4 B1 60.70(14) . . ?
B6 B4 B1 108.88(18) 2_657 . ?
O4 B4 B5 123.72(19) . . ?
B3 B4 B5 107.60(18) . . ?
B6 B4 B5 106.79(18) 2_657 . ?
B1 B4 B5 59.25(14) . . ?
O4 B4 B2 126.2(2) . 2_657 ?
B3 B4 B2 107.48(18) . 2_657 ?
B6 B4 B2 59.31(14) 2_657 2_657 ?
B1 B4 B2 106.28(17) . 2_657 ?
B5 B4 B2 58.54(14) . 2_657 ?
O5 B5 B1 117.16(19) . . ?
O5 B5 B2 125.4(2) . 2_657 ?
B1 B5 B2 109.45(17) . 2_657 ?
O5 B5 B3 124.90(19) . 2_657 ?
B1 B5 B3 107.69(17) . 2_657 ?
B2 B5 B3 58.88(14) 2_657 2_657 ?
O5 B5 B4 121.2(2) . . ?
B1 B5 B4 60.06(14) . . ?
B2 B5 B4 61.71(14) 2_657 . ?
B3 B5 B4 107.89(17) 2_657 . ?
O5 B5 B6 119.80(19) . . ?
B1 B5 B6 59.24(14) . . ?
B2 B5 B6 107.49(17) 2_657 . ?
B3 B5 B6 59.99(15) 2_657 . ?
B4 B5 B6 107.17(17) . . ?
O6 B6 B1 127.8(2) . . ?
O6 B6 B4 116.5(2) . 2_657 ?
B1 B6 B4 109.84(17) . 2_657 ?
O6 B6 B2 125.1(2) . . ?
B1 B6 B2 60.23(14) . . ?
B4 B6 B2 61.87(14) 2_657 . ?
O6 B6 B3 116.01(19) . 2_657 ?
B1 B6 B3 107.62(18) . 2_657 ?
B4 B6 B3 58.88(14) 2_657 2_657 ?
B2 B6 B3 107.85(17) . 2_657 ?
O6 B6 B5 122.35(19) . . ?
B1 B6 B5 59.56(14) . . ?
B4 B6 B5 107.48(18) 2_657 . ?
B2 B6 B5 107.48(17) . . ?
B3 B6 B5 59.59(14) 2_657 . ?
O7 B7 B12 125.1(2) . . ?
O7 B7 B11 122.4(2) . . ?
B12 B7 B11 61.96(15) . . ?
O7 B7 B9 118.73(19) . . ?
B12 B7 B9 109.04(19) . . ?
B11 B7 B9 59.90(14) . . ?
O7 B7 B8 118.70(19) . . ?
B12 B7 B8 108.26(19) . . ?
B11 B7 B8 107.18(19) . . ?
B9 B7 B8 58.31(15) . . ?
O7 B7 B10 123.4(2) . 2_656 ?
B12 B7 B10 60.63(15) . 2_656 ?
B11 B7 B10 109.05(19) . 2_656 ?
B9 B7 B10 106.02(18) . 2_656 ?
B8 B7 B10 59.07(15) . 2_656 ?
O8 B8 B9 118.02(19) . . ?
O8 B8 B10 125.7(2) . 2_656 ?
B9 B8 B10 109.46(18) . 2_656 ?
O8 B8 B7 123.5(2) . . ?
B9 B8 B7 60.79(15) . . ?
B10 B8 B7 60.90(15) 2_656 . ?
O8 B8 B12 118.69(19) . 2_656 ?
B9 B8 B12 59.77(15) . 2_656 ?
B10 B8 B12 106.85(18) 2_656 2_656 ?
B7 B8 B12 107.58(18) . 2_656 ?
O8 B8 B11 123.2(2) . 2_656 ?
B9 B8 B11 108.27(19) . 2_656 ?
B10 B8 B11 57.69(14) 2_656 2_656 ?
B7 B8 B11 106.63(18) . 2_656 ?
B12 B8 B11 60.36(15) 2_656 2_656 ?
O9 B9 B8 125.5(2) . . ?
O9 B9 B12 120.0(2) . 2_656 ?
B8 B9 B12 61.68(15) . 2_656 ?
O9 B9 B11 119.2(2) . . ?
B8 B9 B11 109.07(18) . . ?
B12 B9 B11 107.51(18) 2_656 . ?
O9 B9 B7 125.8(2) . . ?
B8 B9 B7 60.89(15) . . ?
B12 B9 B7 109.14(18) 2_656 . ?
B11 B9 B7 59.67(15) . . ?
O9 B9 B10 116.4(2) . . ?
B8 B9 B10 109.68(19) . . ?
B12 B9 B10 60.62(15) 2_656 . ?
B11 B9 B10 57.94(15) . . ?
B7 B9 B10 106.37(17) . . ?
O10 B10 B11 126.4(2) . . ?
O10 B10 B8 122.7(2) . 2_656 ?
B11 B10 B8 62.32(15) . 2_656 ?
O10 B10 B9 123.8(2) . . ?
B11 B10 B9 60.62(15) . . ?
B8 B10 B9 109.12(18) 2_656 . ?
O10 B10 B12 117.5(2) . 2_656 ?
B11 B10 B12 108.31(19) . 2_656 ?
B8 B10 B12 107.10(19) 2_656 2_656 ?
B9 B10 B12 58.93(15) . 2_656 ?
O10 B10 B7 117.2(2) . 2_656 ?
B11 B10 B7 109.59(19) . 2_656 ?
B8 B10 B7 60.04(15) 2_656 2_656 ?
B9 B10 B7 106.01(18) . 2_656 ?
B12 B10 B7 58.22(14) 2_656 2_656 ?
O11 B11 B10 118.7(2) . . ?
O11 B11 B7 125.2(2) . . ?
B10 B11 B7 109.79(19) . . ?
O11 B11 B9 124.7(2) . . ?
B10 B11 B9 61.44(15) . . ?
B7 B11 B9 60.43(15) . . ?
O11 B11 B8 118.25(19) . 2_656 ?
B10 B11 B8 59.99(15) . 2_656 ?
B7 B11 B8 106.84(19) . 2_656 ?
B9 B11 B8 107.96(18) . 2_656 ?
O11 B11 B12 121.94(19) . . ?
B10 B11 B12 107.96(19) . . ?
B7 B11 B12 58.41(14) . . ?
B9 B11 B12 106.66(18) . . ?
B8 B11 B12 59.45(15) 2_656 . ?
O12 B12 B7 117.7(2) . . ?
O12 B12 B9 126.9(2) . 2_656 ?
B7 B12 B9 109.57(18) . 2_656 ?
O12 B12 B10 125.5(2) . 2_656 ?
B7 B12 B10 61.15(15) . 2_656 ?
B9 B12 B10 60.44(15) 2_656 2_656 ?
O12 B12 B8 121.5(2) . 2_656 ?
B7 B12 B8 108.44(18) . 2_656 ?
B9 B12 B8 58.55(15) 2_656 2_656 ?
B10 B12 B8 107.07(18) 2_656 2_656 ?
O12 B12 B11 116.6(2) . . ?
B7 B12 B11 59.63(15) . . ?
B9 B12 B11 107.17(19) 2_656 . ?
B10 B12 B11 107.65(17) 2_656 . ?
B8 B12 B11 60.20(15) 2_656 . ?
O1 C1 C2 106.5(2) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C7 C2 C3 116.4(2) . . ?
C7 C2 C1 123.0(2) . . ?
C3 C2 C1 120.5(2) . . ?
F1 C3 C4 118.6(2) . . ?
F1 C3 C2 119.5(2) . . ?
C4 C3 C2 121.8(2) . . ?
F2 C4 C5 118.8(3) . . ?
F2 C4 C3 121.0(3) . . ?
C5 C4 C3 120.2(3) . . ?
F3 C5 C4 120.7(3) . . ?
F3 C5 C6 119.8(3) . . ?
C4 C5 C6 119.5(3) . . ?
F4 C6 C5 119.5(3) . . ?
F4 C6 C7 121.0(2) . . ?
C5 C6 C7 119.5(2) . . ?
F5 C7 C6 118.0(2) . . ?
F5 C7 C2 119.5(2) . . ?
C6 C7 C2 122.4(2) . . ?
O2 C8 C9 107.94(18) . . ?
O2 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C14 116.9(2) . . ?
C10 C9 C8 120.9(2) . . ?
C14 C9 C8 122.2(2) . . ?
F6 C10 C9 119.9(2) . . ?
F6 C10 C11 118.4(2) . . ?
C9 C10 C11 121.8(2) . . ?
F7 C11 C12 120.4(2) . . ?
F7 C11 C10 120.1(2) . . ?
C12 C11 C10 119.5(2) . . ?
F8 C12 C11 120.1(3) . . ?
F8 C12 C13 119.3(2) . . ?
C11 C12 C13 120.6(2) . . ?
F9 C13 C12 120.4(2) . . ?
F9 C13 C14 120.6(3) . . ?
C12 C13 C14 119.0(2) . . ?
F10 C14 C9 120.5(2) . . ?
F10 C14 C13 117.4(2) . . ?
C9 C14 C13 122.2(3) . . ?
O3 C15 C16 105.33(19) . . ?
O3 C15 H15A 110.7 . . ?
C16 C15 H15A 110.7 . . ?
O3 C15 H15B 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C21 C16 C17 116.5(2) . . ?
C21 C16 C15 122.6(2) . . ?
C17 C16 C15 120.8(2) . . ?
F11 C17 C18 118.2(2) . . ?
F11 C17 C16 119.6(2) . . ?
C18 C17 C16 122.2(3) . . ?
F12 C18 C17 120.5(3) . . ?
F12 C18 C19 119.9(2) . . ?
C17 C18 C19 119.5(3) . . ?
F13 C19 C20 120.2(3) . . ?
F13 C19 C18 119.8(3) . . ?
C20 C19 C18 120.0(2) . . ?
F14 C20 C19 120.1(2) . . ?
F14 C20 C21 120.5(3) . . ?
C19 C20 C21 119.4(3) . . ?
F15 C21 C16 119.9(2) . . ?
F15 C21 C20 117.7(2) . . ?
C16 C21 C20 122.4(3) . . ?
O4 C22 C23 109.53(19) . . ?
O4 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
O4 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C28 115.2(2) . . ?
C24 C23 C22 122.2(2) . . ?
C28 C23 C22 122.5(2) . . ?
F16 C24 C25 117.3(2) . . ?
F16 C24 C23 119.9(2) . . ?
C25 C24 C23 122.8(2) . . ?
F17 C25 C26 119.6(2) . . ?
F17 C25 C24 120.7(2) . . ?
C26 C25 C24 119.7(2) . . ?
F18 C26 C27 120.4(2) . . ?
F18 C26 C25 120.1(2) . . ?
C27 C26 C25 119.5(2) . . ?
F19 C27 C26 119.8(2) . . ?
F19 C27 C28 120.4(2) . . ?
C26 C27 C28 119.8(2) . . ?
F20 C28 C27 118.1(2) . . ?
F20 C28 C23 119.0(2) . . ?
C27 C28 C23 122.9(2) . . ?
O5 C29 C30 105.68(19) . . ?
O5 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
O5 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
C35 C30 C31 116.6(2) . . ?
C35 C30 C29 123.5(2) . . ?
C31 C30 C29 119.7(2) . . ?
F21 C31 C32 118.3(2) . . ?
F21 C31 C30 118.9(2) . . ?
C32 C31 C30 122.8(2) . . ?
F22 C32 C33 120.3(2) . . ?
F22 C32 C31 120.6(3) . . ?
C33 C32 C31 119.1(3) . . ?
F23 C33 C32 120.1(3) . . ?
F23 C33 C34 119.6(3) . . ?
C32 C33 C34 120.3(2) . . ?
F24 C34 C33 120.3(2) . . ?
F24 C34 C35 120.4(3) . . ?
C33 C34 C35 119.3(2) . . ?
F25 C35 C30 120.6(2) . . ?
F25 C35 C34 117.5(2) . . ?
C30 C35 C34 121.9(3) . . ?
O6 C36 C37 107.02(19) . . ?
O6 C36 H36A 110.3 . . ?
C37 C36 H36A 110.3 . . ?
O6 C36 H36B 110.3 . . ?
C37 C36 H36B 110.3 . . ?
H36A C36 H36B 108.6 . . ?
C38 C37 C42 114.8(2) . . ?
C38 C37 C36 122.3(2) . . ?
C42 C37 C36 122.8(2) . . ?
F26 C38 C39 118.2(3) . . ?
F26 C38 C37 118.9(3) . . ?
C39 C38 C37 122.9(3) . . ?
F27 C39 C40 120.2(3) . . ?
F27 C39 C38 120.4(3) . . ?
C40 C39 C38 119.4(3) . . ?
F28 C40 C39 119.8(3) . . ?
F28 C40 C41 120.1(3) . . ?
C39 C40 C41 120.0(3) . . ?
F29 C41 C40 120.1(3) . . ?
F29 C41 C42 120.4(3) . . ?
C40 C41 C42 119.5(3) . . ?
F30 C42 C41 117.9(3) . . ?
F30 C42 C37 118.8(2) . . ?
C41 C42 C37 123.2(3) . . ?
O7 C43 C44 110.1(2) . . ?
O7 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
O7 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.2 . . ?
C45 C44 C49 115.8(3) . . ?
C45 C44 C43 122.1(3) . . ?
C49 C44 C43 122.0(3) . . ?
F31 C45 C46 118.1(3) . . ?
F31 C45 C44 118.1(3) . . ?
C46 C45 C44 123.7(3) . . ?
F32 C46 C47 120.2(3) . . ?
F32 C46 C45 120.7(4) . . ?
C47 C46 C45 119.1(3) . . ?
C46 C47 F33 120.0(4) . . ?
C46 C47 C48 121.0(3) . . ?
F33 C47 C48 119.0(4) . . ?
F34 C48 C47 121.1(4) . . ?
F34 C48 C49 119.8(4) . . ?
C47 C48 C49 119.1(3) . . ?
F35 C49 C44 120.3(3) . . ?
F35 C49 C48 118.4(3) . . ?
C44 C49 C48 121.3(3) . . ?
O8 C50 C51 107.00(19) . . ?
O8 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
O8 C50 H50B 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.6 . . ?
C56 C51 C52 116.7(2) . . ?
C56 C51 C50 122.5(2) . . ?
C52 C51 C50 120.7(2) . . ?
F36 C52 C53 118.3(3) . . ?
F36 C52 C51 119.7(2) . . ?
C53 C52 C51 122.0(3) . . ?
F37 C53 C54 120.3(3) . . ?
F37 C53 C52 120.1(3) . . ?
C54 C53 C52 119.6(3) . . ?
F38 C54 C55 120.3(3) . . ?
F38 C54 C53 120.2(3) . . ?
C55 C54 C53 119.5(3) . . ?
F39 C55 C54 120.0(3) . . ?
F39 C55 C56 120.3(3) . . ?
C54 C55 C56 119.6(3) . . ?
F40 C56 C51 120.6(2) . . ?
F40 C56 C55 116.9(3) . . ?
C51 C56 C55 122.5(3) . . ?
O9 C57 C58 107.9(2) . . ?
O9 C57 H57A 110.1 . . ?
C58 C57 H57A 110.1 . . ?
O9 C57 H57B 110.1 . . ?
C58 C57 H57B 110.1 . . ?
H57A C57 H57B 108.4 . . ?
C63 C58 C59 115.3(3) . . ?
C63 C58 C57 122.2(3) . . ?
C59 C58 C57 122.4(3) . . ?
F41 C59 C60 117.0(3) . . ?
F41 C59 C58 120.0(2) . . ?
C60 C59 C58 122.9(3) . . ?
C61 C60 F42 119.4(4) . . ?
C61 C60 C59 120.3(4) . . ?
F42 C60 C59 120.4(4) . . ?
C60 C61 F43 121.2(5) . . ?
C60 C61 C62 120.7(4) . . ?
F43 C61 C62 118.1(5) . . ?
F44 C62 C61 123.0(4) . . ?
F44 C62 C63 118.6(5) . . ?
C61 C62 C63 118.4(3) . . ?
F45 C63 C58 117.8(3) . . ?
F45 C63 C62 119.8(3) . . ?
C58 C63 C62 122.3(4) . . ?
O10 C64 C65 108.5(2) . . ?
O10 C64 H64A 110.0 . . ?
C65 C64 H64A 110.0 . . ?
O10 C64 H64B 110.0 . . ?
C65 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
C70 C65 C66 116.2(3) . . ?
C70 C65 C64 121.8(2) . . ?
C66 C65 C64 121.9(3) . . ?
F46 C66 C67 117.9(3) . . ?
F46 C66 C65 119.9(3) . . ?
C67 C66 C65 122.2(3) . . ?
F47 C67 C68 120.7(3) . . ?
F47 C67 C66 120.1(3) . . ?
C68 C67 C66 119.2(3) . . ?
C67 C68 C69 121.0(3) . . ?
C67 C68 F48 119.0(3) . . ?
C69 C68 F48 120.0(3) . . ?
F49 C69 C68 120.8(3) . . ?
F49 C69 C70 119.8(3) . . ?
C68 C69 C70 119.4(3) . . ?
F50 C70 C65 119.6(2) . . ?
F50 C70 C69 118.4(3) . . ?
C65 C70 C69 122.0(3) . . ?
O11 C71 C72 107.7(2) . . ?
O11 C71 H71A 110.2 . . ?
C72 C71 H71A 110.2 . . ?
O11 C71 H71B 110.2 . . ?
C72 C71 H71B 110.2 . . ?
H71A C71 H71B 108.5 . . ?
C77A C72 C73A 117.4(8) . . ?
C73 C72 C77 120.0 . . ?
C77A C72 C71 104.9(8) . . ?
C73A C72 C71 137.6(5) . . ?
C73 C72 C71 114.2(3) . . ?
C77 C72 C71 125.7(3) . . ?
F51 C73 C72 120.6(3) . . ?
F51 C73 C74 119.4(3) . . ?
C72 C73 C74 120.0 . . ?
F52 C74 C73 120.0(4) . . ?
F52 C74 C75 120.0(4) . . ?
C73 C74 C75 120.0 . . ?
F53 C75 C76 121.0(5) . . ?
F53 C75 C74 119.0(5) . . ?
C76 C75 C74 120.0 . . ?
F54 C76 C77 122.6(5) . . ?
F54 C76 C75 117.4(5) . . ?
C77 C76 C75 120.0 . . ?
F55 C77 C76 117.6(3) . . ?
F55 C77 C72 122.4(3) . . ?
C76 C77 C72 120.0 . . ?
F51A C73A C72 122.3(9) . . ?
F51A C73A C74A 117.5(9) . . ?
C72 C73A C74A 120.1(8) . . ?
F52A C74A C75A 118.7(14) . . ?
F52A C74A C73A 121.3(11) . . ?
C75A C74A C73A 119.8(10) . . ?
F53A C75A C74A 119.0(13) . . ?
F53A C75A C76A 121.1(11) . . ?
C74A C75A C76A 119.5(11) . . ?
F54A C76A C75A 117.8(11) . . ?
F54A C76A C77A 125.5(12) . . ?
C75A C76A C77A 116.4(12) . . ?
C72 C77A C76A 126.5(14) . . ?
C72 C77A F55A 122.1(12) . . ?
C76A C77A F55A 111.4(14) . . ?
O12 C78 C79 105.95(19) . . ?
O12 C78 H78A 110.5 . . ?
C79 C78 H78A 110.5 . . ?
O12 C78 H78B 110.5 . . ?
C79 C78 H78B 110.5 . . ?
H78A C78 H78B 108.7 . . ?
C80 C79 C84 116.1(2) . . ?
C80 C79 C78 122.6(2) . . ?
C84 C79 C78 121.1(2) . . ?
F56 C80 C81 117.7(2) . . ?
F56 C80 C79 120.0(2) . . ?
C81 C80 C79 122.3(3) . . ?
F57 C81 C82 119.2(2) . . ?
F57 C81 C80 121.0(3) . . ?
C82 C81 C80 119.7(2) . . ?
F58 C82 C83 120.6(3) . . ?
F58 C82 C81 119.7(3) . . ?
C83 C82 C81 119.6(2) . . ?
F59 C83 C82 120.1(2) . . ?
F59 C83 C84 120.3(3) . . ?
C82 C83 C84 119.7(3) . . ?
F60 C84 C83 118.2(2) . . ?
F60 C84 C79 119.4(2) . . ?
C83 C84 C79 122.4(2) . . ?
C97 N1 C93 111.6(2) . . ?
C97 N1 C85 110.9(3) . . ?
C93 N1 C85 106.6(2) . . ?
C97 N1 C89 107.2(2) . . ?
C93 N1 C89 110.3(2) . . ?
C85 N1 C89 110.4(2) . . ?
C86A C85 N1 124.4(4) . . ?
N1 C85 C86 106.2(4) . . ?
N1 C85 H85A 110.5 . . ?
C86 C85 H85A 110.5 . . ?
N1 C85 H85B 110.5 . . ?
C86 C85 H85B 110.5 . . ?
H85A C85 H85B 108.7 . . ?
C86A C85 H85C 106.2 . . ?
N1 C85 H85C 106.2 . . ?
C86A C85 H85D 106.2 . . ?
N1 C85 H85D 106.2 . . ?
H85C C85 H85D 106.4 . . ?
C87 C86 C85 108.4(7) . . ?
C87 C86 H86A 110.0 . . ?
C85 C86 H86A 110.0 . . ?
C87 C86 H86B 110.0 . . ?
C85 C86 H86B 110.0 . . ?
H86A C86 H86B 108.4 . . ?
C86 C87 C88 104.4(7) . . ?
C86 C87 H87A 110.9 . . ?
C88 C87 H87A 110.9 . . ?
C86 C87 H87B 110.9 . . ?
C88 C87 H87B 110.9 . . ?
H87A C87 H87B 108.9 . . ?
C85 C86A C87A 109.1(8) . . ?
C85 C86A H86C 109.9 . . ?
C87A C86A H86C 109.9 . . ?
C85 C86A H86D 109.9 . . ?
C87A C86A H86D 109.9 . . ?
H86C C86A H86D 108.3 . . ?
C86A C87A C88 106.9(7) . . ?
C86A C87A H87C 110.3 . . ?
C88 C87A H87C 110.3 . . ?
C86A C87A H87D 110.3 . . ?
C88 C87A H87D 110.3 . . ?
H87C C87A H87D 108.6 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 N1 115.9(2) . . ?
C90 C89 H89A 108.3 . . ?
N1 C89 H89A 108.3 . . ?
C90 C89 H89B 108.3 . . ?
N1 C89 H89B 108.3 . . ?
H89A C89 H89B 107.4 . . ?
C91 C90 C89 111.3(3) . . ?
C91 C90 H90A 109.4 . . ?
C89 C90 H90A 109.4 . . ?
C91 C90 H90B 109.4 . . ?
C89 C90 H90B 109.4 . . ?
H90A C90 H90B 108.0 . . ?
C90 C91 C92 111.7(3) . . ?
C90 C91 H91A 109.3 . . ?
C92 C91 H91A 109.3 . . ?
C90 C91 H91B 109.3 . . ?
C92 C91 H91B 109.3 . . ?
H91A C91 H91B 107.9 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N1 C93 C94 115.8(2) . . ?
N1 C93 H93A 108.3 . . ?
C94 C93 H93A 108.3 . . ?
N1 C93 H93B 108.3 . . ?
C94 C93 H93B 108.3 . . ?
H93A C93 H93B 107.4 . . ?
C95 C94 C93 110.4(3) . . ?
C95 C94 H94A 109.6 . . ?
C93 C94 H94A 109.6 . . ?
C95 C94 H94B 109.6 . . ?
C93 C94 H94B 109.6 . . ?
H94A C94 H94B 108.1 . . ?
C96 C95 C94 112.7(3) . . ?
C96 C95 H95A 109.1 . . ?
C94 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
C94 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N1 C97 C98 116.5(2) . . ?
N1 C97 H97A 108.2 . . ?
C98 C97 H97A 108.2 . . ?
N1 C97 H97B 108.2 . . ?
C98 C97 H97B 108.2 . . ?
H97A C97 H97B 107.3 . . ?
C97 C98 C99 110.2(2) . . ?
C97 C98 H98A 109.6 . . ?
C99 C98 H98A 109.6 . . ?
C97 C98 H98B 109.6 . . ?
C99 C98 H98B 109.6 . . ?
H98A C98 H98B 108.1 . . ?
C98 C99 C100 112.2(3) . . ?
C98 C99 H99A 109.2 . . ?
C100 C99 H99A 109.2 . . ?
C98 C99 H99B 109.2 . . ?
C100 C99 H99B 109.2 . . ?
H99A C99 H99B 107.9 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.054

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_spok88_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1840334'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;
_audit_creation_date             2017-12-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C77 H22 B12 F55 N O13, C16 H36 N'
_chemical_formula_sum            'C93 H58 B12 F55 N2 O13'
_chemical_formula_weight         2586.13
_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'
B B 0.0013 0.0007 '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'

_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                   14.1250(3)
_cell_length_b                   27.2616(5)
_cell_length_c                   29.4644(6)
_cell_angle_alpha                110.4400(10)
_cell_angle_beta                 91.6990(10)
_cell_angle_gamma                97.1390(10)
_cell_volume                     10516.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.80
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.6462
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0836 before and 0.0421 after correction. The Ratio of minimum to maximum transmission is 0.9576. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5156
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.292
_diffrn_reflns_theta_min         1.273
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                23259
_reflns_number_total             38080
_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 v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3184
_refine_ls_number_reflns         38080
_refine_ls_number_restraints     3236
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0857
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1200P)²+32.2443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.2595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C108-C109
 1.54 with sigma of 0.001
 C112-C113
 1.54 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C109) = Uanis(C107)
Uanis(C111) = Uanis(C113)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C106(0.5) H10O(0.5) H10P(0.5) C107(0.5) H10Q(0.5) H10R(0.5)
 C108(0.5) H10S(0.5) H10T(0.5) H10U(0.5) C109(0.5) H10V(0.5) H10W(0.5)
 C110(0.5) H11A(0.5) H11B(0.5) C111(0.5) H11C(0.5) H11D(0.5) C112(0.5)
 H11E(0.5) H11F(0.5) C113(0.5) H11G(0.5) H11H(0.5) H11I(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C15(H15A,H15B), C28(H28A,H28B), C35(H35A,H35B),
 C36(H36A,H36B), C43(H43A,H43B), C50(H50A,H50B), C57(H57A,H57B), C64(H64A,H64B),
  C71(H71A,H71B), C1'(H1'A,H1'B), C8'(H8'A,H8'B), C15'(H15C,H15D), C28'(H28C,
 H28D), C35'(H35C,H35D), C36'(H36C,H36D), C43'(H43C,H43D), C50'(H50C,H50D),
 C57'(H57C,H57D), C64'(H64C,H64D), C71'(H71C,H71D), C78(H78A,H78B), C79(H79A,
 H79B), C80(H80A,H80B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B),
 C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C90(H90A,H90B), C91(H91A,H91B),
  C92(H92A,H92B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C98(H98A,
 H98B), C99(H99A,H99B), C100(H10A,H10B), C102(H10F,H10G), C103(H10H,H10I),
 C104(H10J,H10K), C106(H10O,H10P), C107(H10Q,H10R), C109(H10V,H10W), C110(H11A,
 H11B), C111(H11C,H11D), C112(H11E,H11F)
6.b Idealised Me refined as rotating group:
 C81(H81A,H81B,H81C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C93(H93A,H93B,
 H93C), C97(H97A,H97B,H97C), C101(H10C,H10D,H10E), C105(H10L,H10M,H10N),
 C108(H10S,H10T,H10U), C113(H11G,H11H,H11I)
;
_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 0.7569(2) 0.49220(15) 0.85710(15) 0.0511(10) Uani 1 1 d . U . . .
F2 F 0.7883(3) 0.40889(15) 0.77969(17) 0.0730(13) Uani 1 1 d . U . . .
F3 F 0.9562(4) 0.41269(17) 0.73617(18) 0.0911(17) Uani 1 1 d . U . . .
F4 F 1.0889(3) 0.49905(18) 0.77132(19) 0.0791(15) Uani 1 1 d . U . . .
F5 F 1.0564(3) 0.58258(14) 0.84816(16) 0.0557(11) Uani 1 1 d . U . . .
F6 F 0.5603(2) 0.48472(12) 0.86393(10) 0.0295(7) Uani 1 1 d . U . . .
F7 F 0.5918(3) 0.38910(12) 0.86239(12) 0.0408(8) Uani 1 1 d . U . . .
F8 F 0.6340(3) 0.37405(12) 0.94704(14) 0.0448(9) Uani 1 1 d . U . . .
F9 F 0.6476(2) 0.45697(13) 1.03297(12) 0.0392(8) Uani 1 1 d . U . . .
F10 F 0.6211(2) 0.55314(11) 1.03422(10) 0.0254(7) Uani 1 1 d . U . . .
F11 F 0.8538(2) 0.54195(13) 1.02247(14) 0.0440(9) Uani 1 1 d . U . . .
F12 F 1.0004(3) 0.50265(16) 1.05101(18) 0.0670(13) Uani 1 1 d . U . . .
F13 F 1.1614(3) 0.5686(2) 1.09886(19) 0.0786(16) Uani 1 1 d . U . . .
F14 F 1.1709(3) 0.67452(19) 1.12156(16) 0.0665(13) Uani 1 1 d . U . . .
F15 F 1.0232(2) 0.71415(14) 1.09406(12) 0.0422(8) Uani 1 1 d . U . . .
F16 F 0.8425(3) 0.76870(16) 1.14451(14) 0.0568(10) Uani 1 1 d . U . . .
F17 F 0.9920(4) 0.7839(2) 1.20927(18) 0.0919(16) Uani 1 1 d . U . . .
F18 F 1.1422(3) 0.8610(2) 1.21926(17) 0.0918(17) Uani 1 1 d . U . . .
F19 F 1.1430(3) 0.92139(19) 1.16390(17) 0.0775(14) Uani 1 1 d . U . . .
F20 F 0.9938(3) 0.90622(16) 1.09867(15) 0.0619(11) Uani 1 1 d . U . . .
F21 F 0.6230(3) 0.82690(12) 1.13509(12) 0.0391(8) Uani 1 1 d . U . . .
F22 F 0.6344(3) 0.84926(13) 1.23161(12) 0.0478(9) Uani 1 1 d . U . . .
F23 F 0.6236(3) 0.77011(15) 1.26788(11) 0.0506(10) Uani 1 1 d . U . . .
F24 F 0.6022(3) 0.66797(14) 1.20684(12) 0.0519(10) Uani 1 1 d . U . . .
F25 F 0.5908(2) 0.64509(12) 1.10932(11) 0.0364(8) Uani 1 1 d . U . . .
F26 F 1.1287(2) 0.83888(13) 1.03442(13) 0.0431(9) Uani 1 1 d . U . . .
F27 F 1.2911(3) 0.88879(13) 1.01457(16) 0.0584(11) Uani 1 1 d . U . . .
F28 F 1.3787(2) 0.84096(15) 0.93257(15) 0.0524(11) Uani 1 1 d . U . . .
F29 F 1.3031(2) 0.74288(15) 0.87131(12) 0.0381(8) Uani 1 1 d . U . . .
F30 F 1.1394(2) 0.69380(12) 0.89012(10) 0.0271(7) Uani 1 1 d . U . . .
F31 F 0.8731(3) 0.94161(16) 1.04239(14) 0.0636(11) Uani 1 1 d . U . . .
F32 F 0.8575(3) 1.03830(15) 1.04112(17) 0.0746(14) Uani 1 1 d . U . . .
F33 F 0.8711(4) 1.05768(15) 0.9582(2) 0.0857(17) Uani 1 1 d . U . . .
F34 F 0.9004(4) 0.97937(18) 0.87497(18) 0.0838(16) Uani 1 1 d . U . . .
F35 F 0.9179(3) 0.88239(14) 0.87550(13) 0.0543(11) Uani 1 1 d . U . . .
F36 F 0.8768(2) 0.79139(13) 0.79367(11) 0.0329(7) Uani 1 1 d . U . . .
F37 F 0.8853(2) 0.77793(13) 0.69901(11) 0.0337(8) Uani 1 1 d . U . . .
F38 F 0.9232(2) 0.68438(14) 0.63554(11) 0.0396(8) Uani 1 1 d . U . . .
F39 F 0.9582(3) 0.60647(14) 0.66768(13) 0.0479(9) Uani 1 1 d . U . . .
F40 F 0.9487(3) 0.61933(14) 0.76286(13) 0.0450(9) Uani 1 1 d . U . . .
F41 F 0.3538(2) 0.58636(12) 0.87146(12) 0.0383(8) Uani 1 1 d . U . . .
F42 F 0.1886(2) 0.54491(12) 0.89624(14) 0.0462(9) Uani 1 1 d . U . . .
F43 F 0.1057(2) 0.60281(14) 0.97573(14) 0.0433(9) Uani 1 1 d . U . . .
F44 F 0.1902(2) 0.70208(13) 1.03108(11) 0.0331(7) Uani 1 1 d . U . . .
F45 F 0.35464(19) 0.74367(11) 1.00588(10) 0.0235(6) Uani 1 1 d . U . . .
F46 F 0.6465(2) 0.88457(12) 0.86157(12) 0.0388(8) Uani 1 1 d . U . . .
F47 F 0.4988(3) 0.92343(12) 0.83220(13) 0.0450(9) Uani 1 1 d . U . . .
F48 F 0.3345(2) 0.85947(14) 0.78963(13) 0.0414(9) Uani 1 1 d . U . . .
F49 F 0.3187(2) 0.75435(13) 0.77435(11) 0.0336(8) Uani 1 1 d . U . . .
F50 F 0.4642(2) 0.71506(11) 0.80322(10) 0.0244(7) Uani 1 1 d . U . . .
F51 F 0.6691(3) 0.89745(14) 0.96384(13) 0.0445(9) Uani 1 1 d . U . . .
F52 F 0.6552(3) 1.00164(14) 0.99739(15) 0.0518(10) Uani 1 1 d . U . . .
F53 F 0.5367(3) 1.04055(13) 1.06780(13) 0.0463(9) Uani 1 1 d . U . . .
F54 F 0.4296(3) 0.97353(13) 1.10373(13) 0.0445(9) Uani 1 1 d . U . . .
F55 F 0.4479(3) 0.87058(13) 1.07243(12) 0.0404(8) Uani 1 1 d . U . . .
O1 O 0.5849(3) 0.58638(15) 0.84909(14) 0.0432(12) Uani 1 1 d . U . . .
O2 O 0.6052(3) 0.64393(14) 0.81511(12) 0.0283(9) Uani 1 1 d . U . . .
O3 O 0.8038(2) 0.70939(13) 0.84298(11) 0.0164(7) Uani 1 1 d . U . . .
O4 O 0.8340(2) 0.61617(12) 0.88028(11) 0.0164(7) Uani 1 1 d . U . . .
O5 O 0.6759(2) 0.60390(12) 0.95558(11) 0.0153(7) Uani 1 1 d . U . . .
O6 O 0.8814(2) 0.66607(12) 1.00075(11) 0.0150(7) Uani 1 1 d . U . . .
O7 O 0.9645(2) 0.73563(13) 0.93517(11) 0.0169(7) Uani 1 1 d . U . . .
O8 O 0.6892(2) 0.71484(13) 1.04818(11) 0.0153(7) Uani 1 1 d . U . . .
O9 O 0.8735(2) 0.79445(13) 1.03539(11) 0.0192(7) Uani 1 1 d . U . . .
O10 O 0.8183(2) 0.82149(12) 0.93566(12) 0.0186(7) Uani 1 1 d . U . . .
O11 O 0.6542(2) 0.81098(12) 1.00986(11) 0.0162(7) Uani 1 1 d . U . . .
O12 O 0.6076(2) 0.76028(12) 0.88998(11) 0.0142(7) Uani 1 1 d . U . . .
O13 O 0.5247(2) 0.69153(12) 0.95852(11) 0.0134(7) Uani 1 1 d . U . . .
N1 N 0.6191(3) 0.63050(15) 0.85009(14) 0.0159(8) Uani 1 1 d . U . . .
C1 C 0.8873(5) 0.5855(2) 0.8987(2) 0.0368(14) Uani 1 1 d . U . . .
H1A H 0.8504 0.5731 0.9217 0.044 Uiso 1 1 calc R . . . .
H1B H 0.9482 0.6068 0.9160 0.044 Uiso 1 1 calc R . . . .
C2 C 0.9070(4) 0.5388(2) 0.85569(18) 0.0227(11) Uani 1 1 d . U . . .
C3 C 0.8410(4) 0.4941(2) 0.8368(2) 0.0312(12) Uani 1 1 d . U . . .
C4 C 0.8552(5) 0.4514(2) 0.7972(2) 0.0431(15) Uani 1 1 d . U . . .
C5 C 0.9405(5) 0.4539(2) 0.7756(2) 0.0478(16) Uani 1 1 d . U . . .
C6 C 1.0068(5) 0.4976(3) 0.7927(3) 0.0486(17) Uani 1 1 d . U . . .
C7 C 0.9900(4) 0.5397(2) 0.8326(2) 0.0323(13) Uani 1 1 d . U . . .
C8 C 0.5798(3) 0.57698(18) 0.95029(18) 0.0169(10) Uani 1 1 d . U . . .
H8A H 0.5458 0.5755 0.9199 0.020 Uiso 1 1 calc R . . . .
H8B H 0.5438 0.5953 0.9780 0.020 Uiso 1 1 calc R . . . .
C9 C 0.5899(3) 0.52197(18) 0.94897(17) 0.0156(10) Uani 1 1 d . U . . .
C10 C 0.6128(3) 0.51313(19) 0.99122(17) 0.0183(10) Uani 1 1 d . U . . .
C11 C 0.6270(4) 0.4640(2) 0.99106(19) 0.0240(11) Uani 1 1 d . U . . .
C12 C 0.6200(4) 0.4222(2) 0.9476(2) 0.0281(12) Uani 1 1 d . U . . .
C13 C 0.5978(4) 0.4293(2) 0.9047(2) 0.0264(11) Uani 1 1 d . U . . .
C14 C 0.5827(3) 0.47914(19) 0.90642(17) 0.0188(10) Uani 1 1 d . U . . .
C15 C 0.8528(4) 0.6525(2) 1.04149(18) 0.0237(11) Uani 1 1 d . U . . .
H15A H 0.7937 0.6264 1.0323 0.028 Uiso 1 1 calc R . . . .
H15B H 0.8400 0.6843 1.0683 0.028 Uiso 1 1 calc R . . . .
C16 C 0.9335(4) 0.6292(2) 1.05723(18) 0.0225(11) Uani 1 1 d . U . . .
C17 C 0.9314(4) 0.5760(2) 1.0468(2) 0.0321(13) Uani 1 1 d . U . . .
C18 C 1.0073(4) 0.5548(3) 1.0615(3) 0.0435(15) Uani 1 1 d . U . . .
C19 C 1.0867(4) 0.5882(3) 1.0855(3) 0.0473(16) Uani 1 1 d . U . . .
C20 C 1.0917(4) 0.6417(3) 1.0971(2) 0.0424(15) Uani 1 1 d . U . . .
C21 C 1.0167(4) 0.6615(2) 1.0826(2) 0.0297(12) Uani 1 1 d . U . . .
C22 C 0.6017(4) 0.6958(2) 1.13874(18) 0.0238(11) Uani 1 1 d . U . . .
C23 C 0.6078(4) 0.7072(2) 1.18890(19) 0.0293(12) Uani 1 1 d . U . . .
C24 C 0.6181(4) 0.7586(2) 1.21935(18) 0.0303(12) Uani 1 1 d . U . . .
C25 C 0.6244(4) 0.7985(2) 1.20149(19) 0.0294(12) Uani 1 1 d . U . . .
C26 C 0.6176(4) 0.7864(2) 1.15201(19) 0.0244(11) Uani 1 1 d . U . . .
C27 C 0.6056(3) 0.73490(19) 1.11925(17) 0.0184(10) Uani 1 1 d . U . . .
C28 C 0.8363(4) 0.8249(2) 1.07956(19) 0.0327(13) Uani 1 1 d . U . . .
H28A H 0.7796 0.8042 1.0865 0.039 Uiso 1 1 calc R . . . .
H28B H 0.8174 0.8576 1.0770 0.039 Uiso 1 1 calc R . . . .
C29 C 0.9150(4) 0.8379(2) 1.11892(19) 0.0335(13) Uani 1 1 d . U . . .
C30 C 0.9165(4) 0.8072(3) 1.1482(2) 0.0401(14) Uani 1 1 d . U . . .
C31 C 0.9923(5) 0.8134(3) 1.1810(2) 0.0542(17) Uani 1 1 d . U . . .
C32 C 1.0693(5) 0.8527(3) 1.1862(2) 0.0567(17) Uani 1 1 d . U . . .
C33 C 1.0685(5) 0.8853(3) 1.1575(2) 0.0541(17) Uani 1 1 d . U . . .
C34 C 0.9921(4) 0.8748(3) 1.1257(2) 0.0405(14) Uani 1 1 d . U . . .
C35 C 0.5972(3) 0.7223(2) 1.06494(17) 0.0226(11) Uani 1 1 d . U . . .
H35A H 0.5510 0.6898 1.0488 0.027 Uiso 1 1 calc R . . . .
H35B H 0.5744 0.7518 1.0575 0.027 Uiso 1 1 calc R . . . .
C36 C 1.0358(3) 0.73714(19) 0.97126(17) 0.0163(10) Uani 1 1 d . U . . .
H36A H 1.0439 0.7008 0.9688 0.020 Uiso 1 1 calc R . . . .
H36B H 1.0168 0.7562 1.0042 0.020 Uiso 1 1 calc R . . . .
C37 C 1.1282(3) 0.76561(19) 0.96211(18) 0.0180(10) Uani 1 1 d . U . . .
C38 C 1.1696(4) 0.8149(2) 0.9934(2) 0.0285(12) Uani 1 1 d . U . . .
C39 C 1.2530(4) 0.8410(2) 0.9837(2) 0.0352(13) Uani 1 1 d . U . . .
C40 C 1.2972(4) 0.8165(2) 0.9421(2) 0.0310(12) Uani 1 1 d . U . . .
C41 C 1.2588(4) 0.7670(2) 0.9107(2) 0.0267(11) Uani 1 1 d . U . . .
C42 C 1.1748(3) 0.7421(2) 0.92086(17) 0.0186(10) Uani 1 1 d . U . . .
C43 C 0.9069(4) 0.85415(19) 0.9587(2) 0.0243(11) Uani 1 1 d . U . . .
H43A H 0.9614 0.8405 0.9404 0.029 Uiso 1 1 calc R . . . .
H43B H 0.9172 0.8547 0.9923 0.029 Uiso 1 1 calc R . . . .
C44 C 0.8986(4) 0.9086(2) 0.9591(2) 0.0247(11) Uani 1 1 d . U . . .
C45 C 0.8823(4) 0.9500(2) 1.0004(2) 0.0374(14) Uani 1 1 d . U . . .
C46 C 0.8736(4) 0.9993(2) 1.0001(3) 0.0435(15) Uani 1 1 d . U . . .
C47 C 0.8790(5) 1.0088(2) 0.9586(3) 0.0488(16) Uani 1 1 d . U . . .
C48 C 0.8951(5) 0.9701(3) 0.9163(3) 0.0488(17) Uani 1 1 d . U . . .
C49 C 0.9041(4) 0.9202(2) 0.9169(2) 0.0331(13) Uani 1 1 d . U . . .
C50 C 0.9028(3) 0.7137(2) 0.83362(18) 0.0251(12) Uani 1 1 d . U . . .
H50A H 0.9334 0.6867 0.8418 0.030 Uiso 1 1 calc R . . . .
H50B H 0.9364 0.7491 0.8538 0.030 Uiso 1 1 calc R . . . .
C51 C 0.9094(3) 0.7053(2) 0.78102(18) 0.0230(11) Uani 1 1 d . U . . .
C52 C 0.8934(3) 0.7452(2) 0.76297(18) 0.0210(10) Uani 1 1 d . U . . .
C53 C 0.8988(3) 0.7384(2) 0.71491(19) 0.0231(11) Uani 1 1 d . U . . .
C54 C 0.9179(4) 0.6913(2) 0.68294(19) 0.0262(11) Uani 1 1 d . U . . .
C55 C 0.9351(4) 0.6514(2) 0.6991(2) 0.0303(12) Uani 1 1 d . U . . .
C56 C 0.9298(4) 0.6588(2) 0.7480(2) 0.0267(11) Uani 1 1 d . U . . .
C57 C 0.6396(3) 0.7746(2) 0.85006(17) 0.0182(10) Uani 1 1 d . U . . .
H57A H 0.6528 0.7429 0.8231 0.022 Uiso 1 1 calc R . . . .
H57B H 0.6990 0.8004 0.8603 0.022 Uiso 1 1 calc R . . . .
C58 C 0.5604(3) 0.79879(18) 0.83397(16) 0.0149(9) Uani 1 1 d . U . . .
C59 C 0.5671(4) 0.8516(2) 0.84072(18) 0.0224(11) Uani 1 1 d . U . . .
C60 C 0.4906(4) 0.8720(2) 0.8259(2) 0.0297(12) Uani 1 1 d . U . . .
C61 C 0.4082(4) 0.8395(2) 0.80409(19) 0.0252(11) Uani 1 1 d . U . . .
C62 C 0.3997(4) 0.7871(2) 0.79696(18) 0.0225(11) Uani 1 1 d . U . . .
C63 C 0.4748(3) 0.76733(19) 0.81151(17) 0.0183(10) Uani 1 1 d . U . . .
C64 C 0.4503(3) 0.69047(19) 0.92410(17) 0.0160(10) Uani 1 1 d . U . . .
H64A H 0.4639 0.6689 0.8909 0.019 Uiso 1 1 calc R . . . .
H64B H 0.4456 0.7268 0.9251 0.019 Uiso 1 1 calc R . . . .
C65 C 0.3590(3) 0.66700(18) 0.93728(17) 0.0157(9) Uani 1 1 d . U . . .
C66 C 0.3147(3) 0.69433(18) 0.97804(17) 0.0152(9) Uani 1 1 d . U . . .
C67 C 0.2305(3) 0.6735(2) 0.99146(18) 0.0210(10) Uani 1 1 d . U . . .
C68 C 0.1877(3) 0.6236(2) 0.9635(2) 0.0244(11) Uani 1 1 d . U . . .
C69 C 0.2292(4) 0.5947(2) 0.9230(2) 0.0264(11) Uani 1 1 d . U . . .
C70 C 0.3128(4) 0.61618(19) 0.91074(19) 0.0222(11) Uani 1 1 d . U . . .
C71 C 0.5650(4) 0.8234(2) 0.99586(19) 0.0243(11) Uani 1 1 d . U . . .
H71A H 0.5118 0.8042 1.0069 0.029 Uiso 1 1 calc R . . . .
H71B H 0.5564 0.8117 0.9600 0.029 Uiso 1 1 calc R . . . .
C72 C 0.5620(4) 0.8810(2) 1.01728(18) 0.0244(11) Uani 1 1 d . U . . .
C73 C 0.5013(4) 0.9022(2) 1.0532(2) 0.0309(12) Uani 1 1 d . U . . .
C74 C 0.4914(4) 0.9548(2) 1.0701(2) 0.0338(13) Uani 1 1 d . U . . .
C75 C 0.5452(4) 0.9888(2) 1.0519(2) 0.0343(13) Uani 1 1 d . U . . .
C76 C 0.6060(4) 0.9693(2) 1.0158(2) 0.0328(13) Uani 1 1 d . U . . .
C77 C 0.6123(4) 0.9161(2) 0.9991(2) 0.0284(12) Uani 1 1 d . U . . .
B1 B 0.8165(4) 0.6874(2) 0.97725(19) 0.0127(10) Uani 1 1 d . U . . .
B2 B 0.8128(4) 0.7583(2) 0.99594(19) 0.0152(10) Uani 1 1 d . U . . .
B3 B 0.7119(4) 0.7144(2) 1.00177(18) 0.0123(10) Uani 1 1 d . U . . .
B4 B 0.6995(4) 0.6522(2) 0.94946(18) 0.0127(10) Uani 1 1 d . U . . .
B5 B 0.7976(4) 0.6594(2) 0.91180(18) 0.0126(10) Uani 1 1 d . U . . .
B6 B 0.8664(4) 0.7253(2) 0.94219(19) 0.0138(10) Uani 1 1 d . U . . .
B7 B 0.7903(4) 0.7733(2) 0.94138(19) 0.0142(10) Uani 1 1 d . U . . .
B8 B 0.6715(4) 0.7389(2) 0.91362(19) 0.0129(10) Uani 1 1 d . U . . .
B9 B 0.7786(4) 0.7117(2) 0.88909(19) 0.0128(10) Uani 1 1 d . U . . .
B10 B 0.6913(4) 0.7671(2) 0.97948(19) 0.0130(10) Uani 1 1 d . U . . .
B11 B 0.6784(4) 0.6699(2) 0.89646(19) 0.0139(10) Uani 1 1 d . U . . .
B12 B 0.6219(4) 0.7012(2) 0.94982(18) 0.0121(10) Uani 1 1 d . U . . .
F1' F 0.7712(2) 0.00624(14) 0.37971(14) 0.0466(9) Uani 1 1 d . U . . .
F2' F 0.7715(4) -0.08927(18) 0.3114(2) 0.106(2) Uani 1 1 d . U . . .
F3' F 0.9197(8) -0.1057(2) 0.2547(4) 0.240(6) Uani 1 1 d . U . . .
F4' F 1.0637(5) -0.0264(2) 0.2642(3) 0.158(4) Uani 1 1 d . U . . .
F5' F 1.0578(3) 0.07064(16) 0.33079(18) 0.0648(12) Uani 1 1 d . U . . .
F6' F 0.5686(2) -0.02320(12) 0.36536(10) 0.0301(7) Uani 1 1 d . U . . .
F7' F 0.6028(2) -0.11547(12) 0.37143(12) 0.0362(8) Uani 1 1 d . U . . .
F8' F 0.6416(2) -0.12260(12) 0.45984(13) 0.0404(8) Uani 1 1 d . U . . .
F9' F 0.6484(2) -0.03564(12) 0.54163(11) 0.0350(8) Uani 1 1 d . U . . .
F10' F 0.6181(2) 0.05701(11) 0.53565(10) 0.0254(7) Uani 1 1 d . U . . .
F11' F 0.8437(2) 0.04773(13) 0.52390(13) 0.0397(8) Uani 1 1 d . U . . .
F12' F 0.9914(3) 0.00655(14) 0.54948(16) 0.0548(11) Uani 1 1 d . U . . .
F13' F 1.1589(3) 0.06907(18) 0.58823(19) 0.0729(14) Uani 1 1 d . U . . .
F14' F 1.1749(3) 0.17467(17) 0.60862(18) 0.0700(14) Uani 1 1 d . U . . .
F15' F 1.0257(2) 0.21715(12) 0.58521(12) 0.0389(8) Uani 1 1 d . U . . .
F16' F 1.0156(3) 0.33435(13) 0.61477(14) 0.0511(10) Uani 1 1 d . U . . .
F17' F 1.1145(3) 0.43091(14) 0.66319(14) 0.0528(10) Uani 1 1 d . U . . .
F18' F 1.0299(3) 0.51851(14) 0.67386(15) 0.0562(11) Uani 1 1 d . U . . .
F19' F 0.8488(3) 0.50837(14) 0.63283(15) 0.0561(10) Uani 1 1 d . U . . .
F20' F 0.7511(3) 0.41190(14) 0.58559(14) 0.0526(10) Uani 1 1 d . U . . .
F21' F 0.5907(3) 0.33039(13) 0.62335(13) 0.0501(10) Uani 1 1 d . U . . .
F22' F 0.5922(3) 0.35641(14) 0.72022(13) 0.0586(11) Uani 1 1 d . U . . .
F23' F 0.5863(3) 0.28016(15) 0.75996(11) 0.0529(10) Uani 1 1 d . U . . .
F24' F 0.5809(3) 0.17745(14) 0.70216(12) 0.0498(10) Uani 1 1 d . U . . .
F25' F 0.5821(2) 0.15119(12) 0.60466(11) 0.0360(8) Uani 1 1 d . U . . .
F26' F 1.1175(2) 0.34580(12) 0.51254(12) 0.0393(8) Uani 1 1 d . U . . .
F27' F 1.2823(2) 0.38666(12) 0.48660(14) 0.0459(9) Uani 1 1 d . U . . .
F28' F 1.3693(2) 0.32677(14) 0.40995(13) 0.0409(9) Uani 1 1 d . U . . .
F29' F 1.2904(2) 0.22562(13) 0.35908(11) 0.0306(7) Uani 1 1 d . U . . .
F30' F 1.1257(2) 0.18422(11) 0.38441(10) 0.0224(6) Uani 1 1 d . U . . .
F31' F 0.9179(3) 0.44436(13) 0.52078(11) 0.0394(8) Uani 1 1 d . U . . .
F32' F 0.8844(3) 0.53842(13) 0.51793(12) 0.0448(9) Uani 1 1 d . U . . .
F33' F 0.8189(3) 0.54526(13) 0.43272(14) 0.0495(10) Uani 1 1 d . U . . .
F34' F 0.7860(3) 0.45851(14) 0.35165(12) 0.0472(9) Uani 1 1 d . U . . .
F35' F 0.8301(3) 0.36511(12) 0.35268(11) 0.0381(8) Uani 1 1 d . U . . .
F36' F 0.8671(2) 0.26847(11) 0.27307(10) 0.0245(6) Uani 1 1 d . U . . .
F37' F 0.8704(2) 0.24479(13) 0.17650(11) 0.0336(8) Uani 1 1 d . U . . .
F38' F 0.8864(3) 0.14524(16) 0.11772(11) 0.0507(10) Uani 1 1 d . U . . .
F39' F 0.9031(3) 0.06898(15) 0.15631(14) 0.0646(12) Uani 1 1 d . U . . .
F40' F 0.9032(3) 0.09267(14) 0.25334(13) 0.0491(10) Uani 1 1 d . U . . .
F41' F 0.3459(2) 0.07501(13) 0.36659(13) 0.0407(8) Uani 1 1 d . U . . .
F42' F 0.1792(2) 0.03642(12) 0.39183(15) 0.0480(10) Uani 1 1 d . U . . .
F43' F 0.0925(2) 0.09870(14) 0.46756(14) 0.0430(9) Uani 1 1 d . U . . .
F44' F 0.1762(2) 0.19913(13) 0.51906(12) 0.0347(8) Uani 1 1 d . U . . .
F45' F 0.3418(2) 0.23851(11) 0.49375(11) 0.0267(7) Uani 1 1 d . U . . .
F46' F 0.6177(2) 0.37206(12) 0.35262(13) 0.0395(8) Uani 1 1 d . U . . .
F47' F 0.4682(3) 0.40959(13) 0.32408(14) 0.0465(9) Uani 1 1 d . U . . .
F48' F 0.3080(2) 0.34225(14) 0.27775(12) 0.0404(9) Uani 1 1 d . U . . .
F49' F 0.3009(2) 0.23674(13) 0.25881(11) 0.0324(7) Uani 1 1 d . U . . .
F50' F 0.4501(2) 0.19968(11) 0.28765(11) 0.0261(7) Uani 1 1 d . U . . .
F51' F 0.6645(3) 0.39972(15) 0.45994(16) 0.0561(11) Uani 1 1 d . U . . .
F52' F 0.6588(3) 0.50365(15) 0.5026(2) 0.0750(14) Uani 1 1 d . U . . .
F53' F 0.5354(3) 0.53820(14) 0.57107(16) 0.0683(13) Uani 1 1 d . U . . .
F54' F 0.4163(3) 0.46747(18) 0.59700(15) 0.0659(12) Uani 1 1 d . U . . .
F55' F 0.4257(3) 0.36332(16) 0.55608(16) 0.0598(12) Uani 1 1 d . U . . .
O1' O 0.5963(3) 0.07348(14) 0.34255(14) 0.0403(11) Uani 1 1 d . U . . .
O2' O 0.5895(3) 0.13170(14) 0.30955(13) 0.0307(9) Uani 1 1 d . U . . .
O3' O 0.7891(2) 0.19953(13) 0.33353(11) 0.0153(7) Uani 1 1 d . U . . .
O4' O 0.8298(2) 0.11324(12) 0.37696(11) 0.0165(7) Uani 1 1 d . U . . .
O5' O 0.6730(2) 0.10279(12) 0.45476(11) 0.0161(7) Uani 1 1 d . U . . .
O6' O 0.8757(2) 0.16979(12) 0.49766(11) 0.0151(7) Uani 1 1 d . U . . .
O7' O 0.9517(2) 0.23391(13) 0.42586(11) 0.0161(7) Uani 1 1 d . U . . .
O8' O 0.6777(2) 0.21630(12) 0.54224(11) 0.0158(7) Uani 1 1 d . U . . .
O9' O 0.8570(2) 0.29873(12) 0.52485(11) 0.0195(7) Uani 1 1 d . U . . .
O10' O 0.7975(2) 0.31540(12) 0.42252(12) 0.0180(7) Uani 1 1 d . U . . .
O11' O 0.6365(2) 0.30618(12) 0.49792(12) 0.0192(7) Uani 1 1 d . U . . .
O12' O 0.5914(2) 0.24876(13) 0.37813(11) 0.0167(7) Uani 1 1 d . U . . .
O13' O 0.5144(2) 0.18412(13) 0.45054(11) 0.0167(7) Uani 1 1 d . U . . .
N1' N 0.6148(3) 0.11968(15) 0.34430(14) 0.0168(8) Uani 1 1 d . U . . .
C1' C 0.9061(4) 0.0940(2) 0.3943(2) 0.0311(13) Uani 1 1 d . U . . .
H1'A H 0.8935 0.0911 0.4262 0.037 Uiso 1 1 calc R . . . .
H1'B H 0.9666 0.1182 0.3981 0.037 Uiso 1 1 calc R . . . .
C2' C 0.9136(4) 0.0401(2) 0.35722(19) 0.0255(11) Uani 1 1 d . U . . .
C3' C 0.8437(4) -0.0016(2) 0.3506(2) 0.0337(13) Uani 1 1 d . U . . .
C4' C 0.8444(6) -0.0497(3) 0.3162(3) 0.067(2) Uani 1 1 d . U . . .
C5' C 0.9175(8) -0.0576(3) 0.2887(4) 0.101(4) Uani 1 1 d . U . . .
C6' C 0.9929(7) -0.0182(3) 0.2935(4) 0.087(3) Uani 1 1 d . U . . .
C7' C 0.9876(5) 0.0315(2) 0.3283(3) 0.0436(16) Uani 1 1 d . U . . .
C8' C 0.5793(3) 0.07308(19) 0.44751(19) 0.0201(11) Uani 1 1 d . U . . .
H8'A H 0.5485 0.0687 0.4154 0.024 Uiso 1 1 calc R . . . .
H8'B H 0.5387 0.0914 0.4731 0.024 Uiso 1 1 calc R . . . .
C9' C 0.5920(3) 0.01997(18) 0.45004(17) 0.0161(10) Uani 1 1 d . U . . .
C10' C 0.6139(3) 0.01493(19) 0.49421(18) 0.0193(10) Uani 1 1 d . U . . .
C11' C 0.6304(3) -0.0322(2) 0.49804(19) 0.0216(11) Uani 1 1 d . U . . .
C12' C 0.6261(4) -0.0763(2) 0.4566(2) 0.0262(11) Uani 1 1 d . U . . .
C13' C 0.6055(4) -0.07334(19) 0.41192(19) 0.0238(11) Uani 1 1 d . U . . .
C14' C 0.5884(3) -0.02479(19) 0.40959(18) 0.0207(10) Uani 1 1 d . U . . .
C15' C 0.8486(3) 0.1579(2) 0.53949(17) 0.0202(11) Uani 1 1 d . U . . .
H15C H 0.7883 0.1328 0.5317 0.024 Uiso 1 1 calc R . . . .
H15D H 0.8390 0.1905 0.5663 0.024 Uiso 1 1 calc R . . . .
C16' C 0.9293(3) 0.13354(19) 0.55396(17) 0.0185(10) Uani 1 1 d . U . . .
C17' C 0.9236(4) 0.0806(2) 0.54553(19) 0.0246(11) Uani 1 1 d . U . . .
C18' C 0.9994(4) 0.0589(2) 0.5581(2) 0.0340(13) Uani 1 1 d . U . . .
C19' C 1.0839(4) 0.0902(3) 0.5781(2) 0.0394(14) Uani 1 1 d . U . . .
C20' C 1.0917(4) 0.1437(3) 0.5878(2) 0.0396(14) Uani 1 1 d . U . . .
C21' C 1.0158(4) 0.1649(2) 0.57612(19) 0.0258(11) Uani 1 1 d . U . . .
C22' C 0.5844(4) 0.2022(2) 0.63293(18) 0.0234(11) Uani 1 1 d . U . . .
C23' C 0.5842(4) 0.2152(2) 0.6826(2) 0.0321(13) Uani 1 1 d . U . . .
C24' C 0.5866(4) 0.2672(2) 0.7119(2) 0.0344(13) Uani 1 1 d . U . . .
C25' C 0.5894(5) 0.3055(2) 0.6916(2) 0.0378(14) Uani 1 1 d . U . . .
C26' C 0.5891(4) 0.2915(2) 0.6417(2) 0.0302(12) Uani 1 1 d . U . . .
C27' C 0.5862(4) 0.2396(2) 0.61105(18) 0.0214(11) Uani 1 1 d . U . . .
C28' C 0.8254(4) 0.3163(2) 0.57254(18) 0.0321(13) Uani 1 1 d . U . . .
H28C H 0.8371 0.2914 0.5890 0.039 Uiso 1 1 calc R . . . .
H28D H 0.7560 0.3184 0.5711 0.039 Uiso 1 1 calc R . . . .
C29' C 0.8803(4) 0.3698(2) 0.5998(2) 0.0341(13) Uani 1 1 d . U . . .
C30' C 0.9733(4) 0.3767(2) 0.6189(2) 0.0348(13) Uani 1 1 d . U . . .
C31' C 1.0238(4) 0.4257(2) 0.6435(2) 0.0399(14) Uani 1 1 d . U . . .
C32' C 0.9812(4) 0.4700(2) 0.6491(2) 0.0390(14) Uani 1 1 d . U . . .
C33' C 0.8899(5) 0.4653(2) 0.6293(2) 0.0402(14) Uani 1 1 d . U . . .
C34' C 0.8403(4) 0.4157(2) 0.6053(2) 0.0367(13) Uani 1 1 d . U . . .
C35' C 0.5834(4) 0.2241(2) 0.55652(18) 0.0230(11) Uani 1 1 d . U . . .
H35C H 0.5383 0.1911 0.5407 0.028 Uiso 1 1 calc R . . . .
H35D H 0.5617 0.2523 0.5467 0.028 Uiso 1 1 calc R . . . .
C36' C 1.0246(3) 0.24011(19) 0.46284(17) 0.0172(10) Uani 1 1 d . U . . .
H36C H 1.0316 0.2054 0.4652 0.021 Uiso 1 1 calc R . . . .
H36D H 1.0077 0.2637 0.4947 0.021 Uiso 1 1 calc R . . . .
C37' C 1.1164(3) 0.26371(19) 0.44941(17) 0.0161(10) Uani 1 1 d . U . . .
C38' C 1.1584(4) 0.3153(2) 0.47425(19) 0.0243(11) Uani 1 1 d . U . . .
C39' C 1.2422(4) 0.3366(2) 0.4618(2) 0.0288(12) Uani 1 1 d . U . . .
C40' C 1.2863(4) 0.3062(2) 0.4226(2) 0.0256(11) Uani 1 1 d . U . . .
C41' C 1.2464(3) 0.2550(2) 0.39663(18) 0.0202(10) Uani 1 1 d . U . . .
C42' C 1.1625(3) 0.23467(18) 0.41017(17) 0.0156(9) Uani 1 1 d . U . . .
C43' C 0.8881(4) 0.34797(19) 0.4390(2) 0.0247(11) Uani 1 1 d . U . . .
H43C H 0.9379 0.3328 0.4175 0.030 Uiso 1 1 calc R . . . .
H43D H 0.9075 0.3508 0.4725 0.030 Uiso 1 1 calc R . . . .
C44' C 0.8760(3) 0.40176(19) 0.43761(19) 0.0217(10) Uani 1 1 d . U . . .
C45' C 0.8878(4) 0.4468(2) 0.47783(19) 0.0261(11) Uani 1 1 d . U . . .
C46' C 0.8713(4) 0.4955(2) 0.4772(2) 0.0288(12) Uani 1 1 d . U . . .
C47' C 0.8378(4) 0.4987(2) 0.4340(2) 0.0319(12) Uani 1 1 d . U . . .
C48' C 0.8228(4) 0.4548(2) 0.3931(2) 0.0313(13) Uani 1 1 d . U . . .
C49' C 0.8438(4) 0.4071(2) 0.39389(19) 0.0266(12) Uani 1 1 d . U . . .
C50' C 0.8853(3) 0.1968(2) 0.32087(17) 0.0214(11) Uani 1 1 d . U . . .
H50C H 0.9119 0.1701 0.3313 0.026 Uiso 1 1 calc R . . . .
H50D H 0.9252 0.2315 0.3374 0.026 Uiso 1 1 calc R . . . .
C51' C 0.8859(3) 0.1816(2) 0.26667(18) 0.0204(10) Uani 1 1 d . U . . .
C52' C 0.8765(3) 0.2188(2) 0.24509(18) 0.0195(10) Uani 1 1 d . U . . .
C53' C 0.8781(4) 0.2066(2) 0.19565(18) 0.0243(11) Uani 1 1 d . U . . .
C54' C 0.8867(4) 0.1564(2) 0.1658(2) 0.0333(13) Uani 1 1 d . U . . .
C55' C 0.8954(5) 0.1184(2) 0.1853(2) 0.0368(14) Uani 1 1 d . U . . .
C56' C 0.8941(4) 0.1314(2) 0.2354(2) 0.0309(13) Uani 1 1 d . U . . .
C57' C 0.6210(3) 0.2618(2) 0.33723(18) 0.0202(11) Uani 1 1 d . U . . .
H57C H 0.6344 0.2298 0.3107 0.024 Uiso 1 1 calc R . . . .
H57D H 0.6798 0.2881 0.3465 0.024 Uiso 1 1 calc R . . . .
C58' C 0.5397(4) 0.28452(19) 0.32090(17) 0.0194(10) Uani 1 1 d . U . . .
C59' C 0.5405(4) 0.3375(2) 0.32947(19) 0.0245(11) Uani 1 1 d . U . . .
C60' C 0.4639(4) 0.3570(2) 0.3147(2) 0.0307(12) Uani 1 1 d . U . . .
C61' C 0.3836(4) 0.3235(2) 0.29136(19) 0.0258(11) Uani 1 1 d . U . . .
C62' C 0.3783(4) 0.2704(2) 0.28224(18) 0.0245(11) Uani 1 1 d . U . . .
C63' C 0.4567(3) 0.25186(19) 0.29718(17) 0.0182(10) Uani 1 1 d . U . . .
C64' C 0.4406(3) 0.1812(2) 0.41486(19) 0.0223(11) Uani 1 1 d . U . . .
H64C H 0.4548 0.1580 0.3823 0.027 Uiso 1 1 calc R . . . .
H64D H 0.4362 0.2168 0.4140 0.027 Uiso 1 1 calc R . . . .
C65' C 0.3483(3) 0.1588(2) 0.42882(18) 0.0198(10) Uani 1 1 d . U . . .
C66' C 0.3030(4) 0.18811(19) 0.46774(18) 0.0195(10) Uani 1 1 d . U . . .
C67' C 0.2181(4) 0.1685(2) 0.4814(2) 0.0234(11) Uani 1 1 d . U . . .
C68' C 0.1759(4) 0.1178(2) 0.4553(2) 0.0282(12) Uani 1 1 d . U . . .
C69' C 0.2188(4) 0.0869(2) 0.4163(2) 0.0306(12) Uani 1 1 d . U . . .
C70' C 0.3041(4) 0.1072(2) 0.4039(2) 0.0263(11) Uani 1 1 d . U . . .
C71' C 0.5516(4) 0.3207(2) 0.4815(2) 0.0329(13) Uani 1 1 d . U . . .
H71C H 0.4945 0.2999 0.4881 0.039 Uiso 1 1 calc R . . . .
H71D H 0.5504 0.3126 0.4460 0.039 Uiso 1 1 calc R . . . .
C72' C 0.5486(4) 0.3785(2) 0.50706(19) 0.0245(11) Uani 1 1 d . U . . .
C73' C 0.4847(4) 0.3965(2) 0.5418(2) 0.0333(13) Uani 1 1 d . U . . .
C74' C 0.4787(5) 0.4503(3) 0.5638(2) 0.0402(14) Uani 1 1 d . U . . .
C75' C 0.5403(5) 0.4861(2) 0.5509(2) 0.0419(14) Uani 1 1 d . U . . .
C76' C 0.6021(5) 0.4685(2) 0.5157(3) 0.0440(15) Uani 1 1 d . U . . .
C77' C 0.6058(4) 0.4161(2) 0.4949(2) 0.0329(13) Uani 1 1 d . U . . .
B1' B 0.8088(4) 0.1880(2) 0.47218(19) 0.0136(10) Uani 1 1 d . U . . .
B2' B 0.7994(4) 0.2576(2) 0.48715(19) 0.0136(10) Uani 1 1 d . U . . .
B3' B 0.7017(4) 0.2139(2) 0.49524(18) 0.0133(10) Uani 1 1 d . U . . .
B4' B 0.6933(4) 0.1496(2) 0.44524(19) 0.0133(10) Uani 1 1 d . U . . .
B5' B 0.7897(4) 0.1561(2) 0.40682(19) 0.0150(10) Uani 1 1 d . U . . .
B6' B 0.8546(4) 0.2232(2) 0.43410(19) 0.0128(10) Uani 1 1 d . U . . .
B7' B 0.7749(4) 0.2685(2) 0.43066(19) 0.0156(10) Uani 1 1 d . U . . .
B8' B 0.6573(4) 0.2306(2) 0.40373(19) 0.0143(10) Uani 1 1 d . U . . .
B9' B 0.7658(4) 0.2048(2) 0.38044(19) 0.0148(10) Uani 1 1 d . U . . .
B10' B 0.6767(4) 0.2623(2) 0.46935(19) 0.0152(10) Uani 1 1 d . U . . .
B11' B 0.6691(4) 0.1626(2) 0.39027(19) 0.0146(10) Uani 1 1 d . U . . .
B12' B 0.6116(4) 0.1950(2) 0.44230(19) 0.0142(10) Uani 1 1 d . U . . .
N2 N 0.4329(3) -0.03726(17) 0.23732(15) 0.0286(10) Uani 1 1 d . U . . .
C78 C 0.4116(4) 0.0151(2) 0.2376(2) 0.0385(14) Uani 1 1 d . U . . .
H78A H 0.4290 0.0181 0.2063 0.046 Uiso 1 1 calc R . . . .
H78B H 0.4547 0.0428 0.2635 0.046 Uiso 1 1 calc R . . . .
C79 C 0.3118(4) 0.0275(2) 0.2450(2) 0.0392(14) Uani 1 1 d . U . . .
H79A H 0.2961 0.0297 0.2781 0.047 Uiso 1 1 calc R . . . .
H79B H 0.2666 -0.0016 0.2214 0.047 Uiso 1 1 calc R . . . .
C80 C 0.2990(6) 0.0785(3) 0.2386(3) 0.063(2) Uani 1 1 d . U . . .
H80A H 0.3503 0.1062 0.2591 0.076 Uiso 1 1 calc R . . . .
H80B H 0.3084 0.0743 0.2043 0.076 Uiso 1 1 calc R . . . .
C81 C 0.2062(6) 0.0978(3) 0.2503(4) 0.081(3) Uani 1 1 d . U . . .
H81A H 0.1548 0.0723 0.2285 0.121 Uiso 1 1 calc GR . . . .
H81B H 0.2075 0.1321 0.2463 0.121 Uiso 1 1 calc GR . . . .
H81C H 0.1950 0.1018 0.2840 0.121 Uiso 1 1 calc GR . . . .
C82 C 0.4142(4) -0.0435(2) 0.28604(19) 0.0304(12) Uani 1 1 d . U . . .
H82A H 0.4596 -0.0660 0.2918 0.036 Uiso 1 1 calc R . . . .
H82B H 0.4299 -0.0082 0.3118 0.036 Uiso 1 1 calc R . . . .
C83 C 0.3160(4) -0.0665(2) 0.2924(2) 0.0346(14) Uani 1 1 d . U . . .
H83A H 0.2999 -0.1030 0.2686 0.042 Uiso 1 1 calc R . . . .
H83B H 0.2685 -0.0451 0.2866 0.042 Uiso 1 1 calc R . . . .
C84 C 0.3128(5) -0.0668(2) 0.3442(2) 0.0397(15) Uani 1 1 d . U . . .
H84A H 0.3666 -0.0839 0.3512 0.048 Uiso 1 1 calc R . . . .
H84B H 0.3216 -0.0299 0.3674 0.048 Uiso 1 1 calc R . . . .
C85 C 0.2206(6) -0.0955(3) 0.3521(3) 0.059(2) Uani 1 1 d . U . . .
H85A H 0.2168 -0.1334 0.3335 0.088 Uiso 1 1 calc GR . . . .
H85B H 0.1666 -0.0819 0.3413 0.088 Uiso 1 1 calc GR . . . .
H85C H 0.2181 -0.0900 0.3867 0.088 Uiso 1 1 calc GR . . . .
C86 C 0.5441(4) -0.0366(2) 0.2353(2) 0.0391(14) Uani 1 1 d . U . . .
H86A H 0.5762 -0.0063 0.2634 0.047 Uiso 1 1 calc R . . . .
H86B H 0.5604 -0.0693 0.2391 0.047 Uiso 1 1 calc R . . . .
C87 C 0.5848(4) -0.0328(3) 0.1902(2) 0.0441(15) Uani 1 1 d . U . . .
H87A H 0.5705 0.0001 0.1861 0.053 Uiso 1 1 calc R . . . .
H87B H 0.5546 -0.0631 0.1617 0.053 Uiso 1 1 calc R . . . .
C88 C 0.6944(5) -0.0326(3) 0.1933(3) 0.0585(19) Uani 1 1 d . U . . .
H88A H 0.7089 -0.0632 0.2015 0.070 Uiso 1 1 calc R . . . .
H88B H 0.7252 0.0001 0.2194 0.070 Uiso 1 1 calc R . . . .
C89 C 0.7364(6) -0.0355(4) 0.1434(3) 0.077(3) Uani 1 1 d . U . . .
H89A H 0.7194 -0.0714 0.1197 0.116 Uiso 1 1 calc GR . . . .
H89B H 0.8062 -0.0265 0.1483 0.116 Uiso 1 1 calc GR . . . .
H89C H 0.7096 -0.0105 0.1314 0.116 Uiso 1 1 calc GR . . . .
C90 C 0.3807(4) -0.0824(2) 0.19540(19) 0.0303(12) Uani 1 1 d . U . . .
H90A H 0.3910 -0.0742 0.1656 0.036 Uiso 1 1 calc R . . . .
H90B H 0.3115 -0.0836 0.2000 0.036 Uiso 1 1 calc R . . . .
C91 C 0.4058(4) -0.1370(2) 0.1863(2) 0.0384(14) Uani 1 1 d . U . . .
H91A H 0.4082 -0.1436 0.2173 0.046 Uiso 1 1 calc R . . . .
H91B H 0.4699 -0.1393 0.1737 0.046 Uiso 1 1 calc R . . . .
C92 C 0.3321(5) -0.1794(2) 0.1495(2) 0.0418(15) Uani 1 1 d . U . . .
H92A H 0.2698 -0.1801 0.1641 0.050 Uiso 1 1 calc R . . . .
H92B H 0.3232 -0.1699 0.1204 0.050 Uiso 1 1 calc R . . . .
C93 C 0.3616(5) -0.2340(3) 0.1344(3) 0.0549(19) Uani 1 1 d . U . . .
H93A H 0.3092 -0.2601 0.1140 0.082 Uiso 1 1 calc GR . . . .
H93B H 0.3762 -0.2424 0.1633 0.082 Uiso 1 1 calc GR . . . .
H93C H 0.4184 -0.2348 0.1160 0.082 Uiso 1 1 calc GR . . . .
N3 N 0.4138(3) 0.47758(18) 0.73603(18) 0.0365(11) Uani 1 1 d . U . . .
C94 C 0.4027(5) 0.4673(2) 0.7829(2) 0.0471(15) Uani 1 1 d . U . . .
H94A H 0.4472 0.4423 0.7841 0.057 Uiso 1 1 calc R . . . .
H94B H 0.4243 0.5010 0.8101 0.057 Uiso 1 1 calc R . . . .
C95 C 0.3068(5) 0.4459(3) 0.7924(2) 0.0481(17) Uani 1 1 d . U . . .
H95A H 0.2865 0.4102 0.7678 0.058 Uiso 1 1 calc R . . . .
H95B H 0.2598 0.4690 0.7896 0.058 Uiso 1 1 calc R . . . .
C96 C 0.3092(9) 0.4428(3) 0.8427(3) 0.089(3) Uani 1 1 d . U . . .
H96A H 0.3625 0.4237 0.8463 0.107 Uiso 1 1 calc R . . . .
H96B H 0.3231 0.4792 0.8669 0.107 Uiso 1 1 calc R . . . .
C97 C 0.2208(9) 0.4165(4) 0.8536(4) 0.109(4) Uani 1 1 d . U . . .
H97A H 0.1657 0.4254 0.8386 0.163 Uiso 1 1 calc GR . . . .
H97B H 0.2169 0.4284 0.8888 0.163 Uiso 1 1 calc GR . . . .
H97C H 0.2205 0.3781 0.8406 0.163 Uiso 1 1 calc GR . . . .
C98 C 0.3976(4) 0.5341(2) 0.7426(2) 0.0385(14) Uani 1 1 d . U . . .
H98A H 0.4438 0.5586 0.7691 0.046 Uiso 1 1 calc R . . . .
H98B H 0.4139 0.5404 0.7125 0.046 Uiso 1 1 calc R . . . .
C99 C 0.2992(4) 0.5489(2) 0.7537(2) 0.0299(12) Uani 1 1 d . U . . .
H99A H 0.2817 0.5441 0.7843 0.036 Uiso 1 1 calc R . . . .
H99B H 0.2515 0.5256 0.7273 0.036 Uiso 1 1 calc R . . . .
C100 C 0.2987(4) 0.6059(2) 0.7585(2) 0.0367(14) Uani 1 1 d . U . . .
H10A H 0.3188 0.6104 0.7281 0.044 Uiso 1 1 calc R . . . .
H10B H 0.3463 0.6287 0.7853 0.044 Uiso 1 1 calc R . . . .
C101 C 0.2020(5) 0.6241(2) 0.7686(2) 0.0436(15) Uani 1 1 d . U . . .
H10C H 0.1552 0.6030 0.7415 0.065 Uiso 1 1 calc GR . . . .
H10D H 0.2068 0.6615 0.7723 0.065 Uiso 1 1 calc GR . . . .
H10E H 0.1814 0.6197 0.7986 0.065 Uiso 1 1 calc GR . . . .
C102 C 0.3488(5) 0.4382(2) 0.6951(2) 0.0403(15) Uani 1 1 d . U . . .
H10F H 0.3524 0.4497 0.6668 0.048 Uiso 1 1 calc R . . . .
H10G H 0.2823 0.4389 0.7048 0.048 Uiso 1 1 calc R . . . .
C103 C 0.3689(5) 0.3816(2) 0.6791(3) 0.0559(19) Uani 1 1 d . U . . .
H10H H 0.4295 0.3789 0.6629 0.067 Uiso 1 1 calc R . . . .
H10I H 0.3770 0.3715 0.7080 0.067 Uiso 1 1 calc R . . . .
C104 C 0.2891(6) 0.3439(3) 0.6447(3) 0.070(2) Uani 1 1 d . U . . .
H10J H 0.2759 0.3564 0.6177 0.084 Uiso 1 1 calc R . . . .
H10K H 0.2303 0.3435 0.6621 0.084 Uiso 1 1 calc R . . . .
C105 C 0.3142(7) 0.2875(3) 0.6238(3) 0.088(3) Uani 1 1 d . U . . .
H10L H 0.2585 0.2636 0.6042 0.131 Uiso 1 1 calc GR . . . .
H10M H 0.3322 0.2760 0.6504 0.131 Uiso 1 1 calc GR . . . .
H10N H 0.3678 0.2870 0.6033 0.131 Uiso 1 1 calc GR . . . .
C106 C 0.5247(8) 0.4737(4) 0.7407(5) 0.030(2) Uani 0.5 1 d . U P A 2
H10O H 0.5560 0.5020 0.7705 0.036 Uiso 0.5 1 calc R . P A 2
H10P H 0.5339 0.4391 0.7428 0.036 Uiso 0.5 1 calc R . P A 2
C107 C 0.5688(9) 0.4798(5) 0.6955(5) 0.039(2) Uani 0.5 1 d . U P A 2
H10Q H 0.5376 0.4509 0.6661 0.047 Uiso 0.5 1 calc R . P A 2
H10R H 0.5566 0.5138 0.6931 0.047 Uiso 0.5 1 calc R . P A 2
C108 C 0.7298(12) 0.5279(5) 0.7376(6) 0.060(5) Uani 0.5 1 d D U P A 2
H10S H 0.7146 0.5596 0.7321 0.090 Uiso 0.5 1 calc GR . P A 2
H10T H 0.7989 0.5271 0.7368 0.090 Uiso 0.5 1 calc GR . P A 2
H10U H 0.7100 0.5286 0.7694 0.090 Uiso 0.5 1 calc GR . P A 2
C109 C 0.6764(10) 0.4782(5) 0.6976(5) 0.039(2) Uani 0.5 1 d D U P A 2
H10V H 0.7004 0.4760 0.6658 0.047 Uiso 0.5 1 calc R . P A 2
H10W H 0.6892 0.4463 0.7041 0.047 Uiso 0.5 1 calc R . P A 2
C110 C 0.5113(8) 0.4728(5) 0.7108(5) 0.031(2) Uani 0.5 1 d . U P A 1
H11A H 0.5273 0.4367 0.7041 0.037 Uiso 0.5 1 calc R . P A 1
H11B H 0.5023 0.4775 0.6791 0.037 Uiso 0.5 1 calc R . P A 1
C111 C 0.5930(8) 0.5117(4) 0.7400(4) 0.0311(19) Uani 0.5 1 d . U P A 1
H11C H 0.5956 0.5120 0.7737 0.037 Uiso 0.5 1 calc R . P A 1
H11D H 0.5842 0.5476 0.7410 0.037 Uiso 0.5 1 calc R . P A 1
C112 C 0.6871(8) 0.4970(5) 0.7173(5) 0.038(3) Uani 0.5 1 d D U P A 1
H11E H 0.7006 0.4636 0.7205 0.045 Uiso 0.5 1 calc R . P A 1
H11F H 0.6813 0.4919 0.6823 0.045 Uiso 0.5 1 calc R . P A 1
C113 C 0.7693(8) 0.5418(5) 0.7436(5) 0.0311(19) Uani 0.5 1 d D U P A 1
H11G H 0.8298 0.5319 0.7303 0.047 Uiso 0.5 1 calc GR . P A 1
H11H H 0.7730 0.5477 0.7784 0.047 Uiso 0.5 1 calc GR . P A 1
H11I H 0.7572 0.5744 0.7388 0.047 Uiso 0.5 1 calc GR . P A 1


_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 C3 1.349(6) . ?
F2 C4 1.335(7) . ?
F3 C5 1.352(7) . ?
F4 C6 1.338(7) . ?
F5 C7 1.336(7) . ?
F6 C14 1.346(5) . ?
F7 C13 1.334(6) . ?
F8 C12 1.347(6) . ?
F9 C11 1.343(6) . ?
F10 C10 1.343(6) . ?
F11 C17 1.346(7) . ?
F12 C18 1.335(7) . ?
F13 C19 1.346(7) . ?
F14 C20 1.350(7) . ?
F15 C21 1.345(7) . ?
F16 C30 1.358(7) . ?
F17 C31 1.344(9) . ?
F18 C32 1.337(8) . ?
F19 C33 1.308(8) . ?
F20 C34 1.357(8) . ?
F21 C26 1.357(6) . ?
F22 C25 1.345(6) . ?
F23 C24 1.350(6) . ?
F24 C23 1.345(6) . ?
F25 C22 1.336(6) . ?
F26 C38 1.344(6) . ?
F27 C39 1.336(7) . ?
F28 C40 1.345(6) . ?
F29 C41 1.336(6) . ?
F30 C42 1.335(6) . ?
F31 C45 1.341(7) . ?
F32 C46 1.350(7) . ?
F33 C47 1.356(7) . ?
F34 C48 1.330(8) . ?
F35 C49 1.333(7) . ?
F36 C52 1.322(6) . ?
F37 C53 1.348(6) . ?
F38 C54 1.348(6) . ?
F39 C55 1.338(6) . ?
F40 C56 1.347(6) . ?
F41 C70 1.355(6) . ?
F42 C69 1.350(6) . ?
F43 C68 1.341(6) . ?
F44 C67 1.344(6) . ?
F45 C66 1.347(5) . ?
F46 C59 1.330(6) . ?
F47 C60 1.338(6) . ?
F48 C61 1.355(6) . ?
F49 C62 1.354(6) . ?
F50 C63 1.347(5) . ?
F51 C77 1.329(6) . ?
F52 C76 1.325(6) . ?
F53 C75 1.344(6) . ?
F54 C74 1.347(6) . ?
F55 C73 1.355(6) . ?
O1 N1 1.229(5) . ?
O2 N1 1.227(5) . ?
O3 C50 1.433(6) . ?
O3 B9 1.397(6) . ?
O4 C1 1.419(6) . ?
O4 B5 1.390(6) . ?
O5 C8 1.436(5) . ?
O5 B4 1.393(6) . ?
O6 C15 1.430(5) . ?
O6 B1 1.427(6) . ?
O7 C36 1.429(5) . ?
O7 B6 1.415(6) . ?
O8 C35 1.417(6) . ?
O8 B3 1.410(6) . ?
O9 C28 1.432(6) . ?
O9 B2 1.410(6) . ?
O10 C43 1.440(6) . ?
O10 B7 1.392(6) . ?
O11 C71 1.431(6) . ?
O11 B10 1.393(6) . ?
O12 C57 1.431(5) . ?
O12 B8 1.419(6) . ?
O13 C64 1.429(5) . ?
O13 B12 1.414(6) . ?
N1 B11 1.550(6) . ?
C1 C2 1.512(7) . ?
C2 C3 1.371(8) . ?
C2 C7 1.374(8) . ?
C3 C4 1.371(8) . ?
C4 C5 1.385(9) . ?
C5 C6 1.351(10) . ?
C6 C7 1.378(9) . ?
C8 C9 1.511(6) . ?
C9 C10 1.384(6) . ?
C9 C14 1.373(7) . ?
C10 C11 1.376(7) . ?
C11 C12 1.377(8) . ?
C12 C13 1.377(8) . ?
C13 C14 1.384(7) . ?
C15 C16 1.508(7) . ?
C16 C17 1.369(8) . ?
C16 C21 1.395(7) . ?
C17 C18 1.404(8) . ?
C18 C19 1.355(10) . ?
C19 C20 1.371(10) . ?
C20 C21 1.368(8) . ?
C22 C23 1.397(7) . ?
C22 C27 1.374(7) . ?
C23 C24 1.361(8) . ?
C24 C25 1.358(8) . ?
C25 C26 1.375(7) . ?
C26 C27 1.384(7) . ?
C27 C35 1.512(6) . ?
C28 C29 1.498(8) . ?
C29 C30 1.398(9) . ?
C29 C34 1.344(8) . ?
C30 C31 1.374(9) . ?
C31 C32 1.393(11) . ?
C32 C33 1.425(11) . ?
C33 C34 1.342(9) . ?
C36 C37 1.514(6) . ?
C37 C38 1.379(7) . ?
C37 C42 1.389(7) . ?
C38 C39 1.389(8) . ?
C39 C40 1.383(9) . ?
C40 C41 1.372(8) . ?
C41 C42 1.386(7) . ?
C43 C44 1.501(7) . ?
C44 C45 1.389(8) . ?
C44 C49 1.387(8) . ?
C45 C46 1.368(9) . ?
C46 C47 1.338(10) . ?
C47 C48 1.368(10) . ?
C48 C49 1.388(8) . ?
C50 C51 1.493(7) . ?
C51 C52 1.407(7) . ?
C51 C56 1.372(8) . ?
C52 C53 1.368(7) . ?
C53 C54 1.365(8) . ?
C54 C55 1.373(8) . ?
C55 C56 1.390(7) . ?
C57 C58 1.511(6) . ?
C58 C59 1.372(7) . ?
C58 C63 1.391(7) . ?
C59 C60 1.400(7) . ?
C60 C61 1.362(8) . ?
C61 C62 1.359(7) . ?
C62 C63 1.369(7) . ?
C64 C65 1.490(6) . ?
C65 C66 1.387(7) . ?
C65 C70 1.395(7) . ?
C66 C67 1.382(7) . ?
C67 C68 1.372(7) . ?
C68 C69 1.374(8) . ?
C69 C70 1.367(7) . ?
C71 C72 1.480(7) . ?
C72 C73 1.394(8) . ?
C72 C77 1.382(8) . ?
C73 C74 1.371(8) . ?
C74 C75 1.386(8) . ?
C75 C76 1.388(8) . ?
C76 C77 1.377(8) . ?
B1 B2 1.823(8) . ?
B1 B3 1.790(7) . ?
B1 B4 1.815(7) . ?
B1 B5 1.806(7) . ?
B1 B6 1.799(7) . ?
B2 B3 1.796(7) . ?
B2 B6 1.771(7) . ?
B2 B7 1.821(7) . ?
B2 B10 1.837(7) . ?
B3 B4 1.834(7) . ?
B3 B10 1.826(7) . ?
B3 B12 1.864(7) . ?
B4 B5 1.834(7) . ?
B4 B11 1.814(7) . ?
B4 B12 1.828(7) . ?
B5 B6 1.834(7) . ?
B5 B9 1.816(7) . ?
B5 B11 1.812(7) . ?
B6 B7 1.800(7) . ?
B6 B9 1.867(7) . ?
B7 B8 1.832(7) . ?
B7 B9 1.825(8) . ?
B7 B10 1.847(7) . ?
B8 B9 1.827(7) . ?
B8 B10 1.819(7) . ?
B8 B11 1.788(7) . ?
B8 B12 1.821(7) . ?
B9 B11 1.773(7) . ?
B10 B12 1.835(7) . ?
B11 B12 1.773(7) . ?
F1' C3' 1.346(7) . ?
F2' C4' 1.361(8) . ?
F3' C5' 1.348(9) . ?
F4' C6' 1.330(9) . ?
F5' C7' 1.342(7) . ?
F6' C14' 1.341(6) . ?
F7' C13' 1.332(6) . ?
F8' C12' 1.341(6) . ?
F9' C11' 1.339(6) . ?
F10' C10' 1.345(6) . ?
F11' C17' 1.338(6) . ?
F12' C18' 1.347(6) . ?
F13' C19' 1.341(7) . ?
F14' C20' 1.349(7) . ?
F15' C21' 1.342(6) . ?
F16' C30' 1.336(7) . ?
F17' C31' 1.360(7) . ?
F18' C32' 1.351(6) . ?
F19' C33' 1.347(7) . ?
F20' C34' 1.347(7) . ?
F21' C26' 1.347(6) . ?
F22' C25' 1.343(7) . ?
F23' C24' 1.334(6) . ?
F24' C23' 1.340(6) . ?
F25' C22' 1.344(6) . ?
F26' C38' 1.342(6) . ?
F27' C39' 1.343(6) . ?
F28' C40' 1.354(6) . ?
F29' C41' 1.341(6) . ?
F30' C42' 1.344(5) . ?
F31' C45' 1.349(6) . ?
F32' C46' 1.339(6) . ?
F33' C47' 1.342(6) . ?
F34' C48' 1.355(6) . ?
F35' C49' 1.335(6) . ?
F36' C52' 1.343(6) . ?
F37' C53' 1.359(6) . ?
F38' C54' 1.340(6) . ?
F39' C55' 1.340(7) . ?
F40' C56' 1.354(6) . ?
F41' C70' 1.350(6) . ?
F42' C69' 1.349(6) . ?
F43' C68' 1.340(6) . ?
F44' C67' 1.340(6) . ?
F45' C66' 1.352(6) . ?
F46' C59' 1.340(6) . ?
F47' C60' 1.354(6) . ?
F48' C61' 1.348(6) . ?
F49' C62' 1.333(6) . ?
F50' C63' 1.341(6) . ?
F51' C77' 1.331(7) . ?
F52' C76' 1.340(7) . ?
F53' C75' 1.346(7) . ?
F54' C74' 1.336(7) . ?
F55' C73' 1.336(6) . ?
O1' N1' 1.236(5) . ?
O2' N1' 1.235(5) . ?
O3' C50' 1.423(6) . ?
O3' B9' 1.393(6) . ?
O4' C1' 1.413(6) . ?
O4' B5' 1.391(6) . ?
O5' C8' 1.432(5) . ?
O5' B4' 1.397(6) . ?
O6' C15' 1.431(5) . ?
O6' B1' 1.428(6) . ?
O7' C36' 1.427(5) . ?
O7' B6' 1.412(6) . ?
O8' C35' 1.427(6) . ?
O8' B3' 1.417(6) . ?
O9' C28' 1.422(6) . ?
O9' B2' 1.415(6) . ?
O10' C43' 1.429(6) . ?
O10' B7' 1.382(6) . ?
O11' C71' 1.431(6) . ?
O11' B10' 1.399(6) . ?
O12' C57' 1.431(5) . ?
O12' B8' 1.421(6) . ?
O13' C64' 1.433(6) . ?
O13' B12' 1.415(6) . ?
N1' B11' 1.549(6) . ?
C1' C2' 1.511(7) . ?
C2' C3' 1.364(8) . ?
C2' C7' 1.358(8) . ?
C3' C4' 1.348(9) . ?
C4' C5' 1.325(12) . ?
C5' C6' 1.381(12) . ?
C6' C7' 1.398(10) . ?
C8' C9' 1.508(6) . ?
C9' C10' 1.385(7) . ?
C9' C14' 1.370(7) . ?
C10' C11' 1.377(7) . ?
C11' C12' 1.375(7) . ?
C12' C13' 1.373(7) . ?
C13' C14' 1.399(7) . ?
C15' C16' 1.510(7) . ?
C16' C17' 1.367(7) . ?
C16' C21' 1.396(7) . ?
C17' C18' 1.387(8) . ?
C18' C19' 1.361(9) . ?
C19' C20' 1.373(9) . ?
C20' C21' 1.369(8) . ?
C22' C23' 1.381(7) . ?
C22' C27' 1.382(7) . ?
C23' C24' 1.375(8) . ?
C24' C25' 1.370(8) . ?
C25' C26' 1.384(8) . ?
C26' C27' 1.381(7) . ?
C27' C35' 1.510(7) . ?
C28' C29' 1.495(7) . ?
C29' C30' 1.378(9) . ?
C29' C34' 1.396(9) . ?
C30' C31' 1.368(8) . ?
C31' C32' 1.377(9) . ?
C32' C33' 1.371(9) . ?
C33' C34' 1.374(8) . ?
C36' C37' 1.501(6) . ?
C37' C38' 1.384(7) . ?
C37' C42' 1.386(7) . ?
C38' C39' 1.369(7) . ?
C39' C40' 1.383(8) . ?
C40' C41' 1.372(7) . ?
C41' C42' 1.376(6) . ?
C43' C44' 1.512(7) . ?
C44' C45' 1.364(7) . ?
C44' C49' 1.414(7) . ?
C45' C46' 1.383(8) . ?
C46' C47' 1.381(8) . ?
C47' C48' 1.358(8) . ?
C48' C49' 1.376(8) . ?
C50' C51' 1.504(7) . ?
C51' C52' 1.389(7) . ?
C51' C56' 1.378(7) . ?
C52' C53' 1.378(7) . ?
C53' C54' 1.369(8) . ?
C54' C55' 1.365(8) . ?
C55' C56' 1.393(8) . ?
C57' C58' 1.513(7) . ?
C58' C59' 1.375(7) . ?
C58' C63' 1.382(7) . ?
C59' C60' 1.386(8) . ?
C60' C61' 1.361(8) . ?
C61' C62' 1.370(7) . ?
C62' C63' 1.393(7) . ?
C64' C65' 1.499(7) . ?
C65' C66' 1.376(7) . ?
C65' C70' 1.393(7) . ?
C66' C67' 1.380(7) . ?
C67' C68' 1.372(8) . ?
C68' C69' 1.373(8) . ?
C69' C70' 1.376(8) . ?
C71' C72' 1.498(8) . ?
C72' C73' 1.385(8) . ?
C72' C77' 1.377(7) . ?
C73' C74' 1.395(8) . ?
C74' C75' 1.389(9) . ?
C75' C76' 1.370(9) . ?
C76' C77' 1.351(8) . ?
B1' B2' 1.816(7) . ?
B1' B3' 1.800(7) . ?
B1' B4' 1.817(7) . ?
B1' B5' 1.811(7) . ?
B1' B6' 1.800(7) . ?
B2' B3' 1.785(7) . ?
B2' B6' 1.778(7) . ?
B2' B7' 1.821(7) . ?
B2' B10' 1.828(8) . ?
B3' B4' 1.842(7) . ?
B3' B10' 1.802(7) . ?
B3' B12' 1.864(7) . ?
B4' B5' 1.827(7) . ?
B4' B11' 1.806(7) . ?
B4' B12' 1.815(7) . ?
B5' B6' 1.830(7) . ?
B5' B9' 1.816(7) . ?
B5' B11' 1.804(7) . ?
B6' B7' 1.798(8) . ?
B6' B9' 1.870(7) . ?
B7' B8' 1.838(8) . ?
B7' B9' 1.834(8) . ?
B7' B10' 1.850(7) . ?
B8' B9' 1.818(8) . ?
B8' B10' 1.817(7) . ?
B8' B11' 1.786(7) . ?
B8' B12' 1.819(7) . ?
B9' B11' 1.771(7) . ?
B10' B12' 1.834(7) . ?
B11' B12' 1.760(8) . ?
N2 C78 1.491(7) . ?
N2 C82 1.530(7) . ?
N2 C86 1.573(8) . ?
N2 C90 1.497(6) . ?
C78 C79 1.496(9) . ?
C79 C80 1.497(9) . ?
C80 C81 1.478(10) . ?
C82 C83 1.494(8) . ?
C83 C84 1.534(8) . ?
C84 C85 1.501(9) . ?
C86 C87 1.493(9) . ?
C87 C88 1.548(9) . ?
C88 C89 1.579(11) . ?
C90 C91 1.507(8) . ?
C91 C92 1.534(8) . ?
C92 C93 1.512(9) . ?
N3 C94 1.512(8) . ?
N3 C98 1.531(8) . ?
N3 C102 1.496(7) . ?
N3 C106 1.588(13) . ?
N3 C110 1.583(13) . ?
C94 C95 1.480(10) . ?
C95 C96 1.514(9) . ?
C96 C97 1.463(14) . ?
C98 C99 1.509(8) . ?
C99 C100 1.512(8) . ?
C100 C101 1.514(9) . ?
C102 C103 1.514(9) . ?
C103 C104 1.507(10) . ?
C104 C105 1.534(11) . ?
C106 C107 1.540(18) . ?
C107 C109 1.526(19) . ?
C108 C109 1.5399(11) . ?
C110 C111 1.482(15) . ?
C111 C112 1.540(17) . ?
C112 C113 1.5399(11) . ?

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
B9 O3 C50 119.3(4) . . ?
B5 O4 C1 120.4(4) . . ?
B4 O5 C8 124.0(4) . . ?
B1 O6 C15 119.3(4) . . ?
B6 O7 C36 119.8(3) . . ?
B3 O8 C35 122.1(4) . . ?
B2 O9 C28 121.6(4) . . ?
B7 O10 C43 121.3(4) . . ?
B10 O11 C71 120.1(4) . . ?
B8 O12 C57 118.3(3) . . ?
B12 O13 C64 120.6(3) . . ?
O1 N1 B11 119.6(4) . . ?
O2 N1 O1 120.6(4) . . ?
O2 N1 B11 119.9(4) . . ?
O4 C1 C2 107.0(4) . . ?
C3 C2 C1 121.2(5) . . ?
C3 C2 C7 116.8(5) . . ?
C7 C2 C1 122.0(5) . . ?
F1 C3 C2 118.9(5) . . ?
F1 C3 C4 118.1(5) . . ?
C4 C3 C2 123.1(5) . . ?
F2 C4 C3 121.0(6) . . ?
F2 C4 C5 121.0(6) . . ?
C3 C4 C5 118.0(6) . . ?
F3 C5 C4 119.4(6) . . ?
C6 C5 F3 119.7(6) . . ?
C6 C5 C4 120.8(6) . . ?
F4 C6 C5 119.7(6) . . ?
F4 C6 C7 120.8(6) . . ?
C5 C6 C7 119.4(6) . . ?
F5 C7 C2 120.1(5) . . ?
F5 C7 C6 118.0(5) . . ?
C2 C7 C6 121.9(6) . . ?
O5 C8 C9 105.5(4) . . ?
C10 C9 C8 120.7(4) . . ?
C14 C9 C8 122.6(4) . . ?
C14 C9 C10 116.6(4) . . ?
F10 C10 C9 119.9(4) . . ?
F10 C10 C11 117.8(4) . . ?
C11 C10 C9 122.2(5) . . ?
F9 C11 C10 120.3(5) . . ?
F9 C11 C12 120.3(5) . . ?
C10 C11 C12 119.4(5) . . ?
F8 C12 C11 119.9(5) . . ?
F8 C12 C13 119.9(5) . . ?
C11 C12 C13 120.2(5) . . ?
F7 C13 C12 120.5(5) . . ?
F7 C13 C14 120.8(5) . . ?
C12 C13 C14 118.6(5) . . ?
F6 C14 C9 119.9(4) . . ?
F6 C14 C13 117.2(4) . . ?
C9 C14 C13 122.9(5) . . ?
O6 C15 C16 107.3(4) . . ?
C17 C16 C15 123.0(5) . . ?
C17 C16 C21 116.2(5) . . ?
C21 C16 C15 120.8(5) . . ?
F11 C17 C16 120.1(5) . . ?
F11 C17 C18 117.4(5) . . ?
C16 C17 C18 122.4(6) . . ?
F12 C18 C17 119.7(6) . . ?
F12 C18 C19 121.7(6) . . ?
C19 C18 C17 118.6(6) . . ?
F13 C19 C18 119.7(6) . . ?
F13 C19 C20 119.3(6) . . ?
C18 C19 C20 121.0(5) . . ?
F14 C20 C19 120.3(5) . . ?
F14 C20 C21 120.4(6) . . ?
C21 C20 C19 119.3(6) . . ?
F15 C21 C16 119.1(5) . . ?
F15 C21 C20 118.5(5) . . ?
C20 C21 C16 122.4(6) . . ?
F25 C22 C23 118.4(4) . . ?
F25 C22 C27 119.7(4) . . ?
C27 C22 C23 121.8(5) . . ?
F24 C23 C22 120.4(5) . . ?
F24 C23 C24 120.4(5) . . ?
C24 C23 C22 119.2(5) . . ?
F23 C24 C23 119.6(5) . . ?
F23 C24 C25 119.6(5) . . ?
C25 C24 C23 120.8(5) . . ?
F22 C25 C24 120.7(5) . . ?
F22 C25 C26 120.1(5) . . ?
C24 C25 C26 119.2(5) . . ?
F21 C26 C25 118.1(5) . . ?
F21 C26 C27 119.3(5) . . ?
C25 C26 C27 122.7(5) . . ?
C22 C27 C26 116.3(5) . . ?
C22 C27 C35 121.7(5) . . ?
C26 C27 C35 122.0(4) . . ?
O9 C28 C29 106.5(5) . . ?
C30 C29 C28 119.9(5) . . ?
C34 C29 C28 124.3(6) . . ?
C34 C29 C30 115.5(6) . . ?
F16 C30 C29 120.7(5) . . ?
F16 C30 C31 117.0(6) . . ?
C31 C30 C29 122.4(6) . . ?
F17 C31 C30 121.5(7) . . ?
F17 C31 C32 119.6(6) . . ?
C30 C31 C32 118.8(7) . . ?
F18 C32 C31 120.0(8) . . ?
F18 C32 C33 120.1(7) . . ?
C31 C32 C33 119.8(6) . . ?
F19 C33 C32 117.0(6) . . ?
F19 C33 C34 126.7(8) . . ?
C34 C33 C32 116.3(7) . . ?
C29 C34 F20 118.0(5) . . ?
C33 C34 F20 114.8(6) . . ?
C33 C34 C29 127.2(7) . . ?
O8 C35 C27 107.5(4) . . ?
O7 C36 C37 107.1(4) . . ?
C38 C37 C36 122.7(5) . . ?
C38 C37 C42 117.3(4) . . ?
C42 C37 C36 120.0(4) . . ?
F26 C38 C37 119.8(5) . . ?
F26 C38 C39 118.4(5) . . ?
C37 C38 C39 121.8(5) . . ?
F27 C39 C38 120.4(6) . . ?
F27 C39 C40 120.3(5) . . ?
C40 C39 C38 119.2(5) . . ?
F28 C40 C39 119.9(5) . . ?
F28 C40 C41 119.7(5) . . ?
C41 C40 C39 120.4(5) . . ?
F29 C41 C40 120.2(5) . . ?
F29 C41 C42 120.5(5) . . ?
C40 C41 C42 119.3(5) . . ?
F30 C42 C37 119.8(4) . . ?
F30 C42 C41 118.2(5) . . ?
C41 C42 C37 122.0(5) . . ?
O10 C43 C44 106.4(4) . . ?
C45 C44 C43 123.2(5) . . ?
C49 C44 C43 121.1(5) . . ?
C49 C44 C45 115.6(5) . . ?
F31 C45 C44 119.3(5) . . ?
F31 C45 C46 118.1(6) . . ?
C46 C45 C44 122.6(6) . . ?
F32 C46 C45 120.6(7) . . ?
C47 C46 F32 119.5(6) . . ?
C47 C46 C45 119.9(6) . . ?
F33 C47 C48 118.9(7) . . ?
C46 C47 F33 120.1(6) . . ?
C46 C47 C48 121.0(6) . . ?
F34 C48 C47 121.2(6) . . ?
F34 C48 C49 120.0(6) . . ?
C47 C48 C49 118.8(6) . . ?
F35 C49 C44 119.3(5) . . ?
F35 C49 C48 118.7(5) . . ?
C44 C49 C48 122.0(6) . . ?
O3 C50 C51 108.4(4) . . ?
C52 C51 C50 120.8(5) . . ?
C56 C51 C50 122.5(5) . . ?
C56 C51 C52 116.7(5) . . ?
F36 C52 C51 119.0(4) . . ?
F36 C52 C53 119.2(5) . . ?
C53 C52 C51 121.8(5) . . ?
F37 C53 C52 120.2(5) . . ?
F37 C53 C54 119.9(4) . . ?
C54 C53 C52 119.9(5) . . ?
F38 C54 C53 120.0(5) . . ?
F38 C54 C55 119.6(5) . . ?
C53 C54 C55 120.3(5) . . ?
F39 C55 C54 119.6(5) . . ?
F39 C55 C56 121.0(5) . . ?
C54 C55 C56 119.4(5) . . ?
F40 C56 C51 120.1(5) . . ?
F40 C56 C55 118.0(5) . . ?
C51 C56 C55 121.9(5) . . ?
O12 C57 C58 106.9(4) . . ?
C59 C58 C57 123.5(4) . . ?
C59 C58 C63 116.5(4) . . ?
C63 C58 C57 120.0(4) . . ?
F46 C59 C58 120.7(4) . . ?
F46 C59 C60 118.3(4) . . ?
C58 C59 C60 121.0(5) . . ?
F47 C60 C59 120.2(5) . . ?
F47 C60 C61 119.6(5) . . ?
C61 C60 C59 120.2(5) . . ?
F48 C61 C60 120.0(5) . . ?
F48 C61 C62 120.0(5) . . ?
C62 C61 C60 120.0(5) . . ?
F49 C62 C61 120.3(4) . . ?
F49 C62 C63 120.2(5) . . ?
C61 C62 C63 119.5(5) . . ?
F50 C63 C58 119.4(4) . . ?
F50 C63 C62 117.7(4) . . ?
C62 C63 C58 122.8(5) . . ?
O13 C64 C65 107.6(4) . . ?
C66 C65 C64 121.7(4) . . ?
C66 C65 C70 115.0(4) . . ?
C70 C65 C64 123.3(4) . . ?
F45 C66 C65 119.0(4) . . ?
F45 C66 C67 117.9(4) . . ?
C67 C66 C65 123.1(4) . . ?
F44 C67 C66 120.5(5) . . ?
F44 C67 C68 120.3(4) . . ?
C68 C67 C66 119.2(5) . . ?
F43 C68 C67 120.1(5) . . ?
F43 C68 C69 119.9(5) . . ?
C67 C68 C69 120.0(5) . . ?
F42 C69 C68 120.0(5) . . ?
F42 C69 C70 120.5(5) . . ?
C70 C69 C68 119.5(5) . . ?
F41 C70 C65 118.3(4) . . ?
F41 C70 C69 118.4(5) . . ?
C69 C70 C65 123.2(5) . . ?
O11 C71 C72 110.6(4) . . ?
C73 C72 C71 121.9(5) . . ?
C77 C72 C71 121.5(5) . . ?
C77 C72 C73 116.3(5) . . ?
F55 C73 C72 120.4(5) . . ?
F55 C73 C74 117.2(5) . . ?
C74 C73 C72 122.4(5) . . ?
F54 C74 C73 120.7(5) . . ?
F54 C74 C75 119.9(5) . . ?
C73 C74 C75 119.4(5) . . ?
F53 C75 C74 120.6(5) . . ?
F53 C75 C76 119.3(5) . . ?
C74 C75 C76 120.1(5) . . ?
F52 C76 C75 120.0(5) . . ?
F52 C76 C77 121.4(5) . . ?
C77 C76 C75 118.6(5) . . ?
F51 C77 C72 118.5(5) . . ?
F51 C77 C76 118.3(5) . . ?
C76 C77 C72 123.2(5) . . ?
O6 B1 B2 122.2(4) . . ?
O6 B1 B3 125.7(4) . . ?
O6 B1 B4 123.0(4) . . ?
O6 B1 B5 118.2(4) . . ?
O6 B1 B6 117.4(4) . . ?
B3 B1 B2 59.6(3) . . ?
B3 B1 B4 61.2(3) . . ?
B3 B1 B5 109.3(4) . . ?
B3 B1 B6 107.3(4) . . ?
B4 B1 B2 108.8(4) . . ?
B5 B1 B2 108.0(3) . . ?
B5 B1 B4 60.8(3) . . ?
B6 B1 B2 58.5(3) . . ?
B6 B1 B4 109.6(3) . . ?
B6 B1 B5 61.2(3) . . ?
O9 B2 B1 120.8(4) . . ?
O9 B2 B3 124.3(4) . . ?
O9 B2 B6 117.5(4) . . ?
O9 B2 B7 120.5(4) . . ?
O9 B2 B10 124.6(4) . . ?
B1 B2 B10 107.5(4) . . ?
B3 B2 B1 59.3(3) . . ?
B3 B2 B7 108.7(4) . . ?
B3 B2 B10 60.3(3) . . ?
B6 B2 B1 60.1(3) . . ?
B6 B2 B3 108.3(4) . . ?
B6 B2 B7 60.1(3) . . ?
B6 B2 B10 108.8(4) . . ?
B7 B2 B1 107.7(4) . . ?
B7 B2 B10 60.7(3) . . ?
O8 B3 B1 118.8(4) . . ?
O8 B3 B2 119.9(4) . . ?
O8 B3 B4 120.9(4) . . ?
O8 B3 B10 123.2(4) . . ?
O8 B3 B12 124.4(4) . . ?
B1 B3 B2 61.1(3) . . ?
B1 B3 B4 60.1(3) . . ?
B1 B3 B10 109.4(3) . . ?
B1 B3 B12 107.5(3) . . ?
B2 B3 B4 109.1(4) . . ?
B2 B3 B10 60.9(3) . . ?
B2 B3 B12 108.3(3) . . ?
B4 B3 B12 59.2(3) . . ?
B10 B3 B4 108.0(3) . . ?
B10 B3 B12 59.6(3) . . ?
O5 B4 B1 114.4(4) . . ?
O5 B4 B3 120.5(4) . . ?
O5 B4 B5 118.7(4) . . ?
O5 B4 B11 129.5(4) . . ?
O5 B4 B12 128.6(4) . . ?
B1 B4 B3 58.7(3) . . ?
B1 B4 B5 59.3(3) . . ?
B1 B4 B12 107.9(4) . . ?
B5 B4 B3 106.2(3) . . ?
B11 B4 B1 105.9(3) . . ?
B11 B4 B3 105.8(3) . . ?
B11 B4 B5 59.6(3) . . ?
B11 B4 B12 58.3(3) . . ?
B12 B4 B3 61.2(3) . . ?
B12 B4 B5 107.2(3) . . ?
O4 B5 B1 128.0(4) . . ?
O4 B5 B4 122.4(4) . . ?
O4 B5 B6 124.9(4) . . ?
O4 B5 B9 116.8(4) . . ?
O4 B5 B11 118.0(4) . . ?
B1 B5 B4 59.8(3) . . ?
B1 B5 B6 59.2(3) . . ?
B1 B5 B9 108.8(4) . . ?
B1 B5 B11 106.4(3) . . ?
B4 B5 B6 107.3(3) . . ?
B9 B5 B4 108.0(4) . . ?
B9 B5 B6 61.5(3) . . ?
B11 B5 B4 59.7(3) . . ?
B11 B5 B6 106.4(4) . . ?
B11 B5 B9 58.5(3) . . ?
O7 B6 B1 126.2(4) . . ?
O7 B6 B2 124.3(4) . . ?
O7 B6 B5 121.0(4) . . ?
O7 B6 B7 118.4(4) . . ?
O7 B6 B9 117.2(4) . . ?
B1 B6 B5 59.6(3) . . ?
B1 B6 B7 109.7(4) . . ?
B1 B6 B9 106.9(3) . . ?
B2 B6 B1 61.4(3) . . ?
B2 B6 B5 109.0(4) . . ?
B2 B6 B7 61.3(3) . . ?
B2 B6 B9 108.5(4) . . ?
B5 B6 B9 58.8(3) . . ?
B7 B6 B5 107.7(4) . . ?
B7 B6 B9 59.7(3) . . ?
O10 B7 B2 126.1(4) . . ?
O10 B7 B6 126.6(4) . . ?
O10 B7 B8 115.9(4) . . ?
O10 B7 B9 120.2(4) . . ?
O10 B7 B10 119.6(4) . . ?
B2 B7 B8 107.7(3) . . ?
B2 B7 B9 108.2(4) . . ?
B2 B7 B10 60.1(3) . . ?
B6 B7 B2 58.6(3) . . ?
B6 B7 B8 109.2(4) . . ?
B6 B7 B9 62.0(3) . . ?
B6 B7 B10 107.1(3) . . ?
B8 B7 B10 59.2(3) . . ?
B9 B7 B8 59.9(3) . . ?
B9 B7 B10 107.3(3) . . ?
O12 B8 B7 123.5(4) . . ?
O12 B8 B9 125.6(4) . . ?
O12 B8 B10 118.8(4) . . ?
O12 B8 B11 123.9(4) . . ?
O12 B8 B12 118.4(4) . . ?
B9 B8 B7 59.9(3) . . ?
B10 B8 B7 60.8(3) . . ?
B10 B8 B9 108.4(4) . . ?
B10 B8 B12 60.6(3) . . ?
B11 B8 B7 106.1(4) . . ?
B11 B8 B9 58.7(3) . . ?
B11 B8 B10 106.7(3) . . ?
B11 B8 B12 58.8(3) . . ?
B12 B8 B7 108.6(3) . . ?
B12 B8 B9 107.2(3) . . ?
O3 B9 B5 121.3(4) . . ?
O3 B9 B6 124.4(4) . . ?
O3 B9 B7 123.1(4) . . ?
O3 B9 B8 120.9(4) . . ?
O3 B9 B11 121.2(4) . . ?
B5 B9 B6 59.7(3) . . ?
B5 B9 B7 107.3(3) . . ?
B5 B9 B8 108.7(3) . . ?
B7 B9 B6 58.3(3) . . ?
B7 B9 B8 60.2(3) . . ?
B8 B9 B6 106.5(3) . . ?
B11 B9 B5 60.6(3) . . ?
B11 B9 B6 106.6(3) . . ?
B11 B9 B7 107.0(4) . . ?
B11 B9 B8 59.5(3) . . ?
O11 B10 B2 117.7(4) . . ?
O11 B10 B3 119.2(4) . . ?
O11 B10 B7 122.2(4) . . ?
O11 B10 B8 126.0(4) . . ?
O11 B10 B12 124.5(4) . . ?
B2 B10 B7 59.2(3) . . ?
B3 B10 B2 58.7(3) . . ?
B3 B10 B7 106.3(4) . . ?
B3 B10 B12 61.2(3) . . ?
B8 B10 B2 107.6(4) . . ?
B8 B10 B3 108.4(4) . . ?
B8 B10 B7 60.0(3) . . ?
B8 B10 B12 59.8(3) . . ?
B12 B10 B2 107.8(4) . . ?
B12 B10 B7 107.3(4) . . ?
N1 B11 B4 121.6(4) . . ?
N1 B11 B5 120.2(4) . . ?
N1 B11 B8 119.2(4) . . ?
N1 B11 B9 118.0(4) . . ?
N1 B11 B12 120.9(4) . . ?
B5 B11 B4 60.7(3) . . ?
B8 B11 B4 111.0(4) . . ?
B8 B11 B5 110.6(4) . . ?
B9 B11 B4 110.8(4) . . ?
B9 B11 B5 60.9(3) . . ?
B9 B11 B8 61.7(3) . . ?
B12 B11 B4 61.3(3) . . ?
B12 B11 B5 110.6(4) . . ?
B12 B11 B8 61.5(3) . . ?
B12 B11 B9 111.7(4) . . ?
O13 B12 B3 116.7(4) . . ?
O13 B12 B4 118.6(4) . . ?
O13 B12 B8 126.9(4) . . ?
O13 B12 B10 120.3(4) . . ?
O13 B12 B11 127.6(4) . . ?
B4 B12 B3 59.6(3) . . ?
B4 B12 B10 107.9(3) . . ?
B8 B12 B3 106.7(3) . . ?
B8 B12 B4 108.9(3) . . ?
B8 B12 B10 59.7(3) . . ?
B10 B12 B3 59.1(3) . . ?
B11 B12 B3 106.2(4) . . ?
B11 B12 B4 60.5(3) . . ?
B11 B12 B8 59.7(3) . . ?
B11 B12 B10 106.6(3) . . ?
B9' O3' C50' 120.5(4) . . ?
B5' O4' C1' 121.8(4) . . ?
B4' O5' C8' 123.6(4) . . ?
B1' O6' C15' 119.7(4) . . ?
B6' O7' C36' 119.6(3) . . ?
B3' O8' C35' 120.1(4) . . ?
B2' O9' C28' 119.6(4) . . ?
B7' O10' C43' 122.2(4) . . ?
B10' O11' C71' 122.0(4) . . ?
B8' O12' C57' 119.1(4) . . ?
B12' O13' C64' 119.9(4) . . ?
O1' N1' B11' 120.0(4) . . ?
O2' N1' O1' 120.0(4) . . ?
O2' N1' B11' 120.0(4) . . ?
O4' C1' C2' 107.1(4) . . ?
C3' C2' C1' 120.6(5) . . ?
C7' C2' C1' 122.0(5) . . ?
C7' C2' C3' 117.4(5) . . ?
F1' C3' C2' 117.8(5) . . ?
F1' C3' C4' 119.3(6) . . ?
C4' C3' C2' 122.9(6) . . ?
C3' C4' F2' 119.5(7) . . ?
C5' C4' F2' 121.4(7) . . ?
C5' C4' C3' 119.0(7) . . ?
F3' C5' C6' 118.2(8) . . ?
C4' C5' F3' 119.5(8) . . ?
C4' C5' C6' 122.3(7) . . ?
F4' C6' C5' 121.3(7) . . ?
F4' C6' C7' 121.7(7) . . ?
C5' C6' C7' 116.8(7) . . ?
F5' C7' C2' 121.8(6) . . ?
F5' C7' C6' 116.7(6) . . ?
C2' C7' C6' 121.5(6) . . ?
O5' C8' C9' 106.6(4) . . ?
C10' C9' C8' 120.6(4) . . ?
C14' C9' C8' 122.9(4) . . ?
C14' C9' C10' 116.4(4) . . ?
F10' C10' C9' 119.9(4) . . ?
F10' C10' C11' 117.4(4) . . ?
C11' C10' C9' 122.6(5) . . ?
F9' C11' C10' 120.6(5) . . ?
F9' C11' C12' 120.0(4) . . ?
C12' C11' C10' 119.4(5) . . ?
F8' C12' C11' 120.0(5) . . ?
F8' C12' C13' 119.7(5) . . ?
C13' C12' C11' 120.3(5) . . ?
F7' C13' C12' 121.0(5) . . ?
F7' C13' C14' 120.4(5) . . ?
C12' C13' C14' 118.6(5) . . ?
F6' C14' C9' 120.2(4) . . ?
F6' C14' C13' 117.1(4) . . ?
C9' C14' C13' 122.7(5) . . ?
O6' C15' C16' 106.6(4) . . ?
C17' C16' C15' 123.0(4) . . ?
C17' C16' C21' 116.5(5) . . ?
C21' C16' C15' 120.5(4) . . ?
F11' C17' C16' 120.3(5) . . ?
F11' C17' C18' 117.6(5) . . ?
C16' C17' C18' 122.1(5) . . ?
F12' C18' C17' 120.6(5) . . ?
F12' C18' C19' 119.5(5) . . ?
C19' C18' C17' 119.9(5) . . ?
F13' C19' C18' 120.3(6) . . ?
F13' C19' C20' 120.2(6) . . ?
C18' C19' C20' 119.6(5) . . ?
F14' C20' C19' 119.2(5) . . ?
F14' C20' C21' 120.8(5) . . ?
C21' C20' C19' 120.0(5) . . ?
F15' C21' C16' 119.2(5) . . ?
F15' C21' C20' 118.9(5) . . ?
C20' C21' C16' 121.9(5) . . ?
F25' C22' C23' 118.8(5) . . ?
F25' C22' C27' 118.6(4) . . ?
C23' C22' C27' 122.6(5) . . ?
F24' C23' C22' 120.5(5) . . ?
F24' C23' C24' 120.1(5) . . ?
C24' C23' C22' 119.4(5) . . ?
F23' C24' C23' 119.9(5) . . ?
F23' C24' C25' 120.4(5) . . ?
C25' C24' C23' 119.8(5) . . ?
F22' C25' C24' 119.9(5) . . ?
F22' C25' C26' 120.4(5) . . ?
C24' C25' C26' 119.7(5) . . ?
F21' C26' C25' 117.6(5) . . ?
F21' C26' C27' 120.2(5) . . ?
C27' C26' C25' 122.2(5) . . ?
C22' C27' C35' 121.4(5) . . ?
C26' C27' C22' 116.3(5) . . ?
C26' C27' C35' 122.3(5) . . ?
O9' C28' C29' 107.6(4) . . ?
C30' C29' C28' 122.5(6) . . ?
C30' C29' C34' 116.5(5) . . ?
C34' C29' C28' 121.0(6) . . ?
F16' C30' C29' 119.4(5) . . ?
F16' C30' C31' 118.1(6) . . ?
C31' C30' C29' 122.5(6) . . ?
F17' C31' C30' 120.8(6) . . ?
F17' C31' C32' 119.9(5) . . ?
C30' C31' C32' 119.3(6) . . ?
F18' C32' C31' 119.8(6) . . ?
F18' C32' C33' 119.7(6) . . ?
C33' C32' C31' 120.5(6) . . ?
F19' C33' C32' 121.1(5) . . ?
F19' C33' C34' 119.8(6) . . ?
C32' C33' C34' 119.1(6) . . ?
F20' C34' C29' 119.7(5) . . ?
F20' C34' C33' 118.2(6) . . ?
C33' C34' C29' 122.1(6) . . ?
O8' C35' C27' 108.0(4) . . ?
O7' C36' C37' 107.7(4) . . ?
C38' C37' C36' 122.7(4) . . ?
C38' C37' C42' 116.4(4) . . ?
C42' C37' C36' 121.0(4) . . ?
F26' C38' C37' 119.6(4) . . ?
F26' C38' C39' 118.1(5) . . ?
C39' C38' C37' 122.3(5) . . ?
F27' C39' C38' 121.4(5) . . ?
F27' C39' C40' 119.0(5) . . ?
C38' C39' C40' 119.6(5) . . ?
F28' C40' C39' 120.1(5) . . ?
F28' C40' C41' 119.9(5) . . ?
C41' C40' C39' 119.9(4) . . ?
F29' C41' C40' 119.6(4) . . ?
F29' C41' C42' 121.2(5) . . ?
C40' C41' C42' 119.2(5) . . ?
F30' C42' C37' 119.6(4) . . ?
F30' C42' C41' 117.8(4) . . ?
C41' C42' C37' 122.6(5) . . ?
O10' C43' C44' 106.6(4) . . ?
C45' C44' C43' 123.4(5) . . ?
C45' C44' C49' 116.0(5) . . ?
C49' C44' C43' 120.5(5) . . ?
F31' C45' C44' 118.9(5) . . ?
F31' C45' C46' 117.4(5) . . ?
C44' C45' C46' 123.6(5) . . ?
F32' C46' C45' 120.9(5) . . ?
F32' C46' C47' 120.5(5) . . ?
C47' C46' C45' 118.5(5) . . ?
F33' C47' C46' 119.6(5) . . ?
F33' C47' C48' 120.2(5) . . ?
C48' C47' C46' 120.1(5) . . ?
F34' C48' C47' 118.9(5) . . ?
F34' C48' C49' 120.5(5) . . ?
C47' C48' C49' 120.6(5) . . ?
F35' C49' C44' 120.2(5) . . ?
F35' C49' C48' 118.7(5) . . ?
C48' C49' C44' 121.1(5) . . ?
O3' C50' C51' 108.4(4) . . ?
C52' C51' C50' 120.3(5) . . ?
C56' C51' C50' 123.9(5) . . ?
C56' C51' C52' 115.8(5) . . ?
F36' C52' C51' 119.4(4) . . ?
F36' C52' C53' 118.5(4) . . ?
C53' C52' C51' 122.0(5) . . ?
F37' C53' C52' 119.6(5) . . ?
F37' C53' C54' 119.9(5) . . ?
C54' C53' C52' 120.4(5) . . ?
F38' C54' C53' 119.4(5) . . ?
F38' C54' C55' 121.1(5) . . ?
C55' C54' C53' 119.6(5) . . ?
F39' C55' C54' 119.9(5) . . ?
F39' C55' C56' 120.8(5) . . ?
C54' C55' C56' 119.2(5) . . ?
F40' C56' C51' 119.7(5) . . ?
F40' C56' C55' 117.4(5) . . ?
C51' C56' C55' 122.9(5) . . ?
O12' C57' C58' 106.7(4) . . ?
C59' C58' C57' 123.9(5) . . ?
C59' C58' C63' 115.7(5) . . ?
C63' C58' C57' 120.3(4) . . ?
F46' C59' C58' 119.8(5) . . ?
F46' C59' C60' 117.9(5) . . ?
C58' C59' C60' 122.4(5) . . ?
F47' C60' C59' 120.1(5) . . ?
F47' C60' C61' 119.8(5) . . ?
C61' C60' C59' 120.0(5) . . ?
F48' C61' C60' 120.5(5) . . ?
F48' C61' C62' 119.3(5) . . ?
C60' C61' C62' 120.2(5) . . ?
F49' C62' C61' 121.2(5) . . ?
F49' C62' C63' 120.4(5) . . ?
C61' C62' C63' 118.4(5) . . ?
F50' C63' C58' 119.4(4) . . ?
F50' C63' C62' 117.4(4) . . ?
C58' C63' C62' 123.2(5) . . ?
O13' C64' C65' 107.4(4) . . ?
C66' C65' C64' 121.6(5) . . ?
C66' C65' C70' 116.0(4) . . ?
C70' C65' C64' 122.4(5) . . ?
F45' C66' C65' 119.4(4) . . ?
F45' C66' C67' 117.8(5) . . ?
C65' C66' C67' 122.8(5) . . ?
F44' C67' C66' 120.3(5) . . ?
F44' C67' C68' 120.3(4) . . ?
C68' C67' C66' 119.4(5) . . ?
F43' C68' C67' 119.9(5) . . ?
F43' C68' C69' 120.1(5) . . ?
C67' C68' C69' 120.0(5) . . ?
F42' C69' C68' 119.9(5) . . ?
F42' C69' C70' 120.6(5) . . ?
C68' C69' C70' 119.4(5) . . ?
F41' C70' C65' 119.8(5) . . ?
F41' C70' C69' 117.8(5) . . ?
C69' C70' C65' 122.4(5) . . ?
O11' C71' C72' 110.1(4) . . ?
C73' C72' C71' 121.6(5) . . ?
C77' C72' C71' 121.2(5) . . ?
C77' C72' C73' 117.1(5) . . ?
F55' C73' C72' 121.9(5) . . ?
F55' C73' C74' 116.6(5) . . ?
C72' C73' C74' 121.5(5) . . ?
F54' C74' C73' 121.5(6) . . ?
F54' C74' C75' 120.2(6) . . ?
C75' C74' C73' 118.3(5) . . ?
F53' C75' C74' 119.6(6) . . ?
F53' C75' C76' 120.0(6) . . ?
C76' C75' C74' 120.3(6) . . ?
F52' C76' C75' 119.4(6) . . ?
F52' C76' C77' 120.8(6) . . ?
C77' C76' C75' 119.8(6) . . ?
F51' C77' C72' 118.2(5) . . ?
F51' C77' C76' 118.9(5) . . ?
C76' C77' C72' 122.9(6) . . ?
O6' B1' B2' 122.6(4) . . ?
O6' B1' B3' 125.7(4) . . ?
O6' B1' B4' 122.7(4) . . ?
O6' B1' B5' 118.4(4) . . ?
O6' B1' B6' 118.0(4) . . ?
B2' B1' B4' 108.5(4) . . ?
B3' B1' B2' 59.2(3) . . ?
B3' B1' B4' 61.2(3) . . ?
B3' B1' B5' 108.9(4) . . ?
B3' B1' B6' 107.1(4) . . ?
B5' B1' B2' 107.9(3) . . ?
B5' B1' B4' 60.5(3) . . ?
B6' B1' B2' 58.9(3) . . ?
B6' B1' B4' 109.2(4) . . ?
B6' B1' B5' 60.9(3) . . ?
O9' B2' B1' 123.5(4) . . ?
O9' B2' B3' 125.6(4) . . ?
O9' B2' B6' 117.9(4) . . ?
O9' B2' B7' 117.6(4) . . ?
O9' B2' B10' 122.7(4) . . ?
B1' B2' B7' 107.9(4) . . ?
B1' B2' B10' 107.5(4) . . ?
B3' B2' B1' 59.9(3) . . ?
B3' B2' B7' 109.0(4) . . ?
B3' B2' B10' 59.8(3) . . ?
B6' B2' B1' 60.1(3) . . ?
B6' B2' B3' 108.7(4) . . ?
B6' B2' B7' 59.9(3) . . ?
B6' B2' B10' 108.6(4) . . ?
B7' B2' B10' 60.9(3) . . ?
O8' B3' B1' 119.4(4) . . ?
O8' B3' B2' 121.2(4) . . ?
O8' B3' B4' 120.3(4) . . ?
O8' B3' B10' 123.4(4) . . ?
O8' B3' B12' 123.3(4) . . ?
B1' B3' B4' 59.9(3) . . ?
B1' B3' B10' 109.4(3) . . ?
B1' B3' B12' 106.9(3) . . ?
B2' B3' B1' 60.9(3) . . ?
B2' B3' B4' 108.8(3) . . ?
B2' B3' B10' 61.3(3) . . ?
B2' B3' B12' 108.6(3) . . ?
B4' B3' B12' 58.6(3) . . ?
B10' B3' B4' 107.7(3) . . ?
B10' B3' B12' 60.0(3) . . ?
O5' B4' B1' 114.2(4) . . ?
O5' B4' B3' 119.8(4) . . ?
O5' B4' B5' 119.4(4) . . ?
O5' B4' B11' 129.8(4) . . ?
O5' B4' B12' 128.0(4) . . ?
B1' B4' B3' 58.9(3) . . ?
B1' B4' B5' 59.6(3) . . ?
B5' B4' B3' 106.4(3) . . ?
B11' B4' B1' 106.3(3) . . ?
B11' B4' B3' 105.8(3) . . ?
B11' B4' B5' 59.5(3) . . ?
B11' B4' B12' 58.1(3) . . ?
B12' B4' B1' 108.3(4) . . ?
B12' B4' B3' 61.3(3) . . ?
B12' B4' B5' 107.2(3) . . ?
O4' B5' B1' 128.1(4) . . ?
O4' B5' B4' 123.2(4) . . ?
O4' B5' B6' 123.9(4) . . ?
O4' B5' B9' 115.9(4) . . ?
O4' B5' B11' 118.1(4) . . ?
B1' B5' B4' 59.9(3) . . ?
B1' B5' B6' 59.3(3) . . ?
B1' B5' B9' 109.0(4) . . ?
B4' B5' B6' 107.5(4) . . ?
B9' B5' B4' 108.1(4) . . ?
B9' B5' B6' 61.7(3) . . ?
B11' B5' B1' 106.6(4) . . ?
B11' B5' B4' 59.7(3) . . ?
B11' B5' B6' 106.7(4) . . ?
B11' B5' B9' 58.6(3) . . ?
O7' B6' B1' 126.1(4) . . ?
O7' B6' B2' 125.4(4) . . ?
O7' B6' B5' 120.2(4) . . ?
O7' B6' B7' 118.7(4) . . ?
O7' B6' B9' 116.5(4) . . ?
B1' B6' B5' 59.8(3) . . ?
B1' B6' B9' 107.1(3) . . ?
B2' B6' B1' 61.0(3) . . ?
B2' B6' B5' 108.7(3) . . ?
B2' B6' B7' 61.2(3) . . ?
B2' B6' B9' 108.5(4) . . ?
B5' B6' B9' 58.8(3) . . ?
B7' B6' B1' 109.7(4) . . ?
B7' B6' B5' 107.9(4) . . ?
B7' B6' B9' 60.0(3) . . ?
O10' B7' B2' 126.4(4) . . ?
O10' B7' B6' 127.6(4) . . ?
O10' B7' B8' 115.5(4) . . ?
O10' B7' B9' 120.6(4) . . ?
O10' B7' B10' 119.3(4) . . ?
B2' B7' B8' 107.3(3) . . ?
B2' B7' B9' 108.2(4) . . ?
B2' B7' B10' 59.7(3) . . ?
B6' B7' B2' 58.9(3) . . ?
B6' B7' B8' 108.6(4) . . ?
B6' B7' B9' 62.0(3) . . ?
B6' B7' B10' 106.8(3) . . ?
B8' B7' B10' 59.0(3) . . ?
B9' B7' B8' 59.4(3) . . ?
B9' B7' B10' 106.6(3) . . ?
O12' B8' B7' 123.0(4) . . ?
O12' B8' B9' 125.1(4) . . ?
O12' B8' B10' 118.9(4) . . ?
O12' B8' B11' 124.3(4) . . ?
O12' B8' B12' 118.8(4) . . ?
B9' B8' B7' 60.2(3) . . ?
B9' B8' B12' 107.2(4) . . ?
B10' B8' B7' 60.8(3) . . ?
B10' B8' B9' 108.7(4) . . ?
B10' B8' B12' 60.6(3) . . ?
B11' B8' B7' 106.3(4) . . ?
B11' B8' B9' 58.9(3) . . ?
B11' B8' B10' 106.4(3) . . ?
B11' B8' B12' 58.4(3) . . ?
B12' B8' B7' 108.7(4) . . ?
O3' B9' B5' 121.2(4) . . ?
O3' B9' B6' 124.8(4) . . ?
O3' B9' B7' 123.7(4) . . ?
O3' B9' B8' 121.0(4) . . ?
O3' B9' B11' 120.8(4) . . ?
B5' B9' B6' 59.5(3) . . ?
B5' B9' B7' 106.9(4) . . ?
B5' B9' B8' 108.4(3) . . ?
B7' B9' B6' 58.1(3) . . ?
B8' B9' B6' 106.4(4) . . ?
B8' B9' B7' 60.4(3) . . ?
B11' B9' B5' 60.4(3) . . ?
B11' B9' B6' 106.3(3) . . ?
B11' B9' B7' 107.1(4) . . ?
B11' B9' B8' 59.6(3) . . ?
O11' B10' B2' 117.4(4) . . ?
O11' B10' B3' 118.7(4) . . ?
O11' B10' B7' 121.8(4) . . ?
O11' B10' B8' 125.9(4) . . ?
O11' B10' B12' 124.6(4) . . ?
B2' B10' B7' 59.3(3) . . ?
B2' B10' B12' 108.1(4) . . ?
B3' B10' B2' 58.9(3) . . ?
B3' B10' B7' 107.0(4) . . ?
B3' B10' B8' 109.1(4) . . ?
B3' B10' B12' 61.7(3) . . ?
B8' B10' B2' 107.9(4) . . ?
B8' B10' B7' 60.1(3) . . ?
B8' B10' B12' 59.8(3) . . ?
B12' B10' B7' 107.6(4) . . ?
N1' B11' B4' 122.0(4) . . ?
N1' B11' B5' 118.5(4) . . ?
N1' B11' B8' 120.0(4) . . ?
N1' B11' B9' 116.4(4) . . ?
N1' B11' B12' 122.7(4) . . ?
B5' B11' B4' 60.8(3) . . ?
B8' B11' B4' 110.9(4) . . ?
B8' B11' B5' 110.4(4) . . ?
B9' B11' B4' 111.0(4) . . ?
B9' B11' B5' 61.0(3) . . ?
B9' B11' B8' 61.5(3) . . ?
B12' B11' B4' 61.2(3) . . ?
B12' B11' B5' 110.6(4) . . ?
B12' B11' B8' 61.7(3) . . ?
B12' B11' B9' 112.0(4) . . ?
O13' B12' B3' 117.4(4) . . ?
O13' B12' B4' 119.3(4) . . ?
O13' B12' B8' 125.9(4) . . ?
O13' B12' B10' 120.4(4) . . ?
O13' B12' B11' 127.0(4) . . ?
B4' B12' B3' 60.1(3) . . ?
B4' B12' B8' 109.1(4) . . ?
B4' B12' B10' 107.6(4) . . ?
B8' B12' B3' 106.4(3) . . ?
B8' B12' B10' 59.7(3) . . ?
B10' B12' B3' 58.3(3) . . ?
B11' B12' B3' 106.8(4) . . ?
B11' B12' B4' 60.7(3) . . ?
B11' B12' B8' 59.8(3) . . ?
B11' B12' B10' 106.7(4) . . ?
C78 N2 C82 110.9(4) . . ?
C78 N2 C86 107.3(4) . . ?
C78 N2 C90 112.4(4) . . ?
C82 N2 C86 103.3(4) . . ?
C90 N2 C82 112.0(4) . . ?
C90 N2 C86 110.5(4) . . ?
N2 C78 C79 118.5(5) . . ?
C78 C79 C80 112.3(5) . . ?
C81 C80 C79 116.9(6) . . ?
C83 C82 N2 118.1(4) . . ?
C82 C83 C84 109.0(5) . . ?
C85 C84 C83 112.8(5) . . ?
C87 C86 N2 116.2(5) . . ?
C86 C87 C88 110.5(6) . . ?
C87 C88 C89 111.0(6) . . ?
N2 C90 C91 118.3(5) . . ?
C90 C91 C92 111.2(5) . . ?
C93 C92 C91 112.7(6) . . ?
C94 N3 C98 110.8(5) . . ?
C94 N3 C106 89.3(6) . . ?
C94 N3 C110 121.0(7) . . ?
C98 N3 C106 111.0(5) . . ?
C98 N3 C110 102.6(6) . . ?
C102 N3 C94 111.9(5) . . ?
C102 N3 C98 110.8(5) . . ?
C102 N3 C106 121.1(6) . . ?
C102 N3 C110 98.8(6) . . ?
C95 C94 N3 118.4(5) . . ?
C94 C95 C96 110.1(7) . . ?
C97 C96 C95 114.5(9) . . ?
C99 C98 N3 118.1(5) . . ?
C98 C99 C100 109.5(5) . . ?
C99 C100 C101 113.4(5) . . ?
N3 C102 C103 116.1(6) . . ?
C104 C103 C102 111.6(7) . . ?
C103 C104 C105 111.9(8) . . ?
C107 C106 N3 107.9(9) . . ?
C109 C107 C106 111.6(11) . . ?
C107 C109 C108 111.1(12) . . ?
C111 C110 N3 113.9(9) . . ?
C110 C111 C112 109.8(9) . . ?
C113 C112 C111 109.2(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
