# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_alex1521s_a
_database_code_depnum_ccdc_archive 'CCDC 1438967'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H72 B12 F36 O12'
_chemical_formula_sum            'C96 H72 B12 F36 O12'
_chemical_formula_weight         2231.25

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9651(3)
_cell_length_b                   41.7310(8)
_cell_length_c                   21.9084(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.9850(10)
_cell_angle_gamma                90
_cell_volume                     14576.4(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9811
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      68.39

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_F_000             6768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.266
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.951
_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            129573
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.117
_diffrn_reflns_theta_max         68.409
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             25642
_reflns_number_gt                19056
_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)+50.3150P] 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         25642
_refine_ls_number_parameters     2171
_refine_ls_number_restraints     625
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.2129
_refine_ls_wR_factor_gt          0.1973
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F25 F -0.52049(19) 0.42055(7) 0.67472(17) 0.0655(10) Uani 1 1 d D . . . .
F26 F -0.56111(17) 0.37225(7) 0.66958(15) 0.0558(8) Uani 1 1 d D . . . .
F27 F -0.5108(2) 0.39066(10) 0.75432(14) 0.0758(11) Uani 1 1 d D . . . .
F1 F 0.0880(3) 0.51425(9) 0.32993(14) 0.0743(11) Uani 1 1 d D . . . .
F2 F 0.1791(2) 0.53009(8) 0.39891(15) 0.0654(9) Uani 1 1 d D . . . .
F3 F 0.2059(9) 0.4887(4) 0.3493(7) 0.096(5) Uani 0.773(11) 1 d D U P A 1
F3A F 0.186(3) 0.4837(10) 0.3416(14) 0.050(6) Uani 0.227(11) 1 d . U P A 2
F4 F 0.3956(5) 0.45953(17) 0.2588(3) 0.075(2) Uani 0.773(11) 1 d D U P A 1
F5 F 0.4549(2) 0.41093(16) 0.27028(19) 0.118(2) Uani 1 1 d D . . . .
F6 F 0.3763(2) 0.42236(8) 0.19118(13) 0.0580(8) Uani 1 1 d D . . . .
F4A F 0.4268(17) 0.4459(7) 0.2743(13) 0.089(7) Uani 0.227(11) 1 d . U P A 2
F7 F 0.53171(19) 0.40763(8) 0.40183(15) 0.0609(9) Uani 1 1 d D . . . .
F8 F 0.60321(17) 0.38775(8) 0.47725(13) 0.0552(8) Uani 1 1 d D . . . .
F9 F 0.5468(2) 0.35706(8) 0.40866(17) 0.0692(10) Uani 1 1 d D . . . .
F10 F 0.58462(18) 0.29352(8) 0.36213(17) 0.0632(9) Uani 1 1 d D . . . .
F11 F 0.5351(2) 0.27663(12) 0.27668(16) 0.0867(13) Uani 1 1 d D . . . .
F12 F 0.5449(2) 0.24529(8) 0.3539(2) 0.0779(12) Uani 1 1 d D . . . .
F13 F 0.3521(2) 0.33064(9) 0.84607(16) 0.0749(10) Uani 1 1 d D . . . .
F14 F 0.3864(2) 0.28122(10) 0.85220(15) 0.0747(11) Uani 1 1 d D . . . .
F15 F 0.2669(2) 0.29667(9) 0.88129(14) 0.0615(9) Uani 1 1 d D . . . .
F16 F -0.4306(2) 0.27804(12) 0.76474(19) 0.0912(14) Uani 1 1 d D . . . .
F17 F -0.4249(6) 0.2289(3) 0.7571(6) 0.084(3) Uani 0.773(11) 1 d D U P A 1
F18 F -0.3673(2) 0.25118(8) 0.83655(14) 0.0610(9) Uani 1 1 d D . . . .
F17A F -0.402(2) 0.2203(11) 0.767(2) 0.079(8) Uani 0.227(11) 1 d . U P A 2
F19 F -0.0984(3) 0.14569(10) 0.68838(18) 0.1007(15) Uani 1 1 d D . . . .
F20 F -0.1863(2) 0.13263(9) 0.61446(17) 0.0733(10) Uani 1 1 d D . . . .
F21 F -0.1996(5) 0.17567(16) 0.6732(3) 0.094(3) Uani 0.773(11) 1 d D U P A 1
F21A F -0.2321(11) 0.1700(5) 0.6406(12) 0.096(7) Uani 0.227(11) 1 d D U P A 2
F22 F 0.0609(6) 0.3630(2) 0.9791(4) 0.072(3) Uani 0.773(11) 1 d D U P A 1
F23 F 0.1936(5) 0.3642(2) 0.9747(4) 0.084(2) Uani 0.773(11) 1 d D U P A 1
F24 F 0.1314(2) 0.32005(8) 0.97312(14) 0.0689(10) Uani 1 1 d D . . . .
F22A F 0.035(2) 0.3532(8) 0.9721(15) 0.066(7) Uani 0.227(11) 1 d . U P A 2
F23A F 0.1544(17) 0.3724(6) 0.9751(12) 0.064(5) Uani 0.227(11) 1 d . U P A 2
F28 F -0.52456(19) 0.30688(8) 0.62208(15) 0.0607(9) Uani 1 1 d D . . . .
F29 F -0.51103(19) 0.25594(8) 0.62804(14) 0.0575(8) Uani 1 1 d D . . . .
F30 F -0.58185(17) 0.27671(8) 0.55263(14) 0.0533(8) Uani 1 1 d D . . . .
F31 F -0.3219(2) 0.33599(10) 0.18065(16) 0.0745(10) Uani 1 1 d D . . . .
F32 F -0.2440(2) 0.37348(10) 0.14932(14) 0.0705(10) Uani 1 1 d D . . . .
F33 F -0.3659(2) 0.38424(10) 0.18083(14) 0.0714(11) Uani 1 1 d D . . . .
F34 F -0.1636(3) 0.30359(11) 0.05559(16) 0.0968(14) Uani 1 1 d D . . . .
F35 F -0.1083(2) 0.34968(8) 0.06147(14) 0.0659(9) Uani 1 1 d D . . . .
F36 F -0.0310(3) 0.30893(10) 0.05414(16) 0.0912(14) Uani 1 1 d D . . . .
B1 B -0.0466(3) 0.36251(12) 0.4803(2) 0.0311(11) Uani 1 1 d . . . . .
B2 B -0.0863(3) 0.32056(12) 0.4845(2) 0.0317(11) Uani 1 1 d . . . . .
B3 B -0.0759(3) 0.34744(12) 0.5517(2) 0.0321(11) Uani 1 1 d . . . . .
B4 B 0.0268(3) 0.37029(13) 0.5451(2) 0.0332(11) Uani 1 1 d . . . . .
B5 B 0.0683(3) 0.35743(12) 0.4714(2) 0.0325(11) Uani 1 1 d . . . . .
B6 B -0.0002(3) 0.32958(13) 0.4359(2) 0.0343(11) Uani 1 1 d . . . . .
B7 B 0.0985(3) 0.31541(13) 0.4803(2) 0.0335(11) Uani 1 1 d . . . . .
B8 B 0.1098(3) 0.34213(13) 0.5477(2) 0.0336(11) Uani 1 1 d . . . . .
B9 B 0.0243(3) 0.33301(12) 0.5964(2) 0.0303(10) Uani 1 1 d . . . . .
B10 B -0.0457(3) 0.30542(13) 0.5604(2) 0.0346(11) Uani 1 1 d . . . . .
B11 B -0.0043(3) 0.29244(13) 0.4867(2) 0.0321(11) Uani 1 1 d . . . . .
B12 B 0.0691(3) 0.30035(13) 0.5515(3) 0.0359(12) Uani 1 1 d . . . . .
O1 O 0.03933(18) 0.39936(7) 0.57268(14) 0.0339(7) Uani 1 1 d . . . . .
O2 O 0.11909(18) 0.37979(7) 0.44409(14) 0.0342(7) Uani 1 1 d . . . . .
O3 O 0.19169(18) 0.34670(7) 0.57083(14) 0.0357(7) Uani 1 1 d . . . . .
O4 O 0.16465(19) 0.30170(7) 0.45214(14) 0.0359(7) Uani 1 1 d . . . . .
O5 O 0.10689(19) 0.27504(7) 0.58428(14) 0.0369(7) Uani 1 1 d . . . . .
O6 O -0.09613(19) 0.28269(7) 0.58743(14) 0.0351(7) Uani 1 1 d . . . . .
O7 O -0.01676(19) 0.26348(7) 0.45853(14) 0.0364(7) Uani 1 1 d . . . . .
O8 O 0.03008(18) 0.33555(7) 0.65941(13) 0.0339(7) Uani 1 1 d . . . . .
O9 O -0.14162(19) 0.36130(7) 0.57904(13) 0.0338(7) Uani 1 1 d . . . . .
O10 O -0.16847(18) 0.31583(7) 0.46091(14) 0.0357(7) Uani 1 1 d . . . . .
O11 O -0.08463(19) 0.38757(8) 0.44769(14) 0.0361(7) Uani 1 1 d . . . . .
O12 O -0.00676(19) 0.32729(7) 0.37276(14) 0.0357(7) Uani 1 1 d . . . . .
C1 C -0.0116(3) 0.42717(11) 0.5585(2) 0.0351(10) Uani 1 1 d . . . . .
H1A H -0.0169 0.4402 0.5959 0.042 Uiso 1 1 calc R U . . .
H1B H -0.0685 0.4203 0.5440 0.042 Uiso 1 1 calc R U . . .
C2 C 0.0265(3) 0.44731(11) 0.5101(2) 0.0350(10) Uani 1 1 d . . . . .
C3 C -0.0218(3) 0.46068(11) 0.4622(2) 0.0410(11) Uani 1 1 d . . . . .
H3 H -0.0806 0.4571 0.4595 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0144(4) 0.47927(12) 0.4179(2) 0.0494(13) Uani 1 1 d . . . . .
H4 H -0.0195 0.4886 0.3856 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0999(4) 0.48406(12) 0.4214(2) 0.0439(12) Uani 1 1 d . . . . .
C6 C 0.1488(3) 0.47139(12) 0.4697(2) 0.0443(12) Uani 1 1 d . . . . .
H6 H 0.2075 0.4752 0.4724 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1126(3) 0.45319(11) 0.5141(2) 0.0387(11) Uani 1 1 d . . . . .
H7 H 0.1464 0.4447 0.5472 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1414(4) 0.50359(14) 0.3752(3) 0.0564(15) Uani 1 1 d . . . . .
C9 C 0.0951(3) 0.39366(11) 0.3856(2) 0.0376(10) Uani 1 1 d . . . . .
H9A H 0.0638 0.4138 0.3914 0.045 Uiso 1 1 calc R U . . .
H9B H 0.0581 0.3787 0.3617 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1726(3) 0.40040(11) 0.3513(2) 0.0338(10) Uani 1 1 d . . . . .
C11 C 0.1674(3) 0.40001(12) 0.2877(2) 0.0421(11) Uani 1 1 d . . . . .
H11 H 0.1159 0.3946 0.2665 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2369(3) 0.40746(14) 0.2552(2) 0.0498(13) Uani 1 1 d . . . . .
H12 H 0.2329 0.4070 0.2117 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3111(3) 0.41548(13) 0.2851(2) 0.0428(11) Uani 1 1 d . . . . .
C14 C 0.3175(3) 0.41582(12) 0.3488(2) 0.0419(11) Uani 1 1 d . . . . .
H14 H 0.3692 0.4212 0.3698 0.050 Uiso 1 1 calc R U . . .
C15 C 0.2479(3) 0.40822(12) 0.3812(2) 0.0401(11) Uani 1 1 d . . . . .
H15 H 0.2522 0.4084 0.4246 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3860(4) 0.42552(19) 0.2510(3) 0.071(2) Uani 1 1 d . . . . .
C17 C 0.2299(3) 0.37757(11) 0.5730(2) 0.0391(11) Uani 1 1 d . . . . .
H17A H 0.2418 0.3838 0.6162 0.047 Uiso 1 1 calc R U . . .
H17B H 0.1905 0.3935 0.5541 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3102(3) 0.37801(11) 0.5400(2) 0.0343(10) Uani 1 1 d . . . . .
C19 C 0.3562(3) 0.40658(11) 0.5377(2) 0.0385(11) Uani 1 1 d . . . . .
H19 H 0.3371 0.4251 0.5581 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4286(3) 0.40821(12) 0.5064(2) 0.0399(11) Uani 1 1 d . . . . .
H20 H 0.4594 0.4277 0.5054 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4564(3) 0.38113(12) 0.4761(2) 0.0386(11) Uani 1 1 d . . . . .
C22 C 0.4119(3) 0.35271(12) 0.4786(2) 0.0394(11) Uani 1 1 d . . . . .
H22 H 0.4313 0.3342 0.4584 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3394(3) 0.35117(11) 0.5102(2) 0.0390(11) Uani 1 1 d . . . . .
H23 H 0.3093 0.3316 0.5117 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5339(3) 0.38328(12) 0.4416(2) 0.0412(11) Uani 1 1 d . . . . .
C25 C 0.1931(3) 0.31587(12) 0.3972(2) 0.0377(11) Uani 1 1 d . . . . .
H25A H 0.1955 0.3394 0.4020 0.045 Uiso 1 1 calc R U . . .
H25B H 0.1527 0.3109 0.3627 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2784(3) 0.30353(11) 0.3830(2) 0.0353(10) Uani 1 1 d . . . . .
C27 C 0.3182(3) 0.31830(12) 0.3350(2) 0.0432(12) Uani 1 1 d . . . . .
H27 H 0.2904 0.3349 0.3124 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3975(3) 0.30896(12) 0.3202(2) 0.0431(12) Uani 1 1 d . . . . .
H28 H 0.4239 0.3192 0.2876 0.052 Uiso 1 1 calc R U . . .
C29 C 0.4390(3) 0.28455(12) 0.3527(2) 0.0397(11) Uani 1 1 d . . . . .
C30 C 0.3994(3) 0.26964(11) 0.4003(2) 0.0388(11) Uani 1 1 d . . . . .
H30 H 0.4270 0.2529 0.4229 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3198(3) 0.27913(11) 0.4147(2) 0.0373(10) Uani 1 1 d . . . . .
H31 H 0.2931 0.2687 0.4470 0.045 Uiso 1 1 calc R U . . .
C32 C 0.5247(3) 0.27502(13) 0.3367(3) 0.0497(13) Uani 1 1 d . . . . .
C33 C 0.1966(3) 0.27255(12) 0.5920(2) 0.0411(11) Uani 1 1 d . . . . .
H33A H 0.2229 0.2870 0.5628 0.049 Uiso 1 1 calc R U . . .
H33B H 0.2140 0.2503 0.5830 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2261(3) 0.28127(11) 0.6562(2) 0.0380(11) Uani 1 1 d . . . . .
C35 C 0.2945(3) 0.30150(12) 0.6668(2) 0.0426(11) Uani 1 1 d . . . . .
H35 H 0.3209 0.3107 0.6331 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3244(3) 0.30835(13) 0.7255(2) 0.0469(12) Uani 1 1 d . . . . .
H36 H 0.3716 0.3220 0.7321 0.056 Uiso 1 1 calc R U . . .
C37 C 0.2857(3) 0.29529(12) 0.7747(2) 0.0437(12) Uani 1 1 d . . . . .
C38 C 0.2161(3) 0.27577(13) 0.7652(2) 0.0451(12) Uani 1 1 d . . . . .
H38 H 0.1886 0.2673 0.7990 0.054 Uiso 1 1 calc R U . . .
C39 C 0.1870(3) 0.26868(12) 0.7063(2) 0.0421(11) Uani 1 1 d . . . . .
H39 H 0.1397 0.2551 0.6998 0.051 Uiso 1 1 calc R U . . .
C40 C 0.3218(3) 0.30103(15) 0.8380(3) 0.0512(13) Uani 1 1 d . . . . .
C41 C -0.0747(3) 0.26930(11) 0.6463(2) 0.0370(10) Uani 1 1 d . . . . .
H41A H -0.0358 0.2838 0.6695 0.044 Uiso 1 1 calc R U . . .
H41B H -0.0463 0.2484 0.6415 0.044 Uiso 1 1 calc R U . . .
C42 C -0.1530(3) 0.26472(11) 0.6805(2) 0.0351(10) Uani 1 1 d . . . . .
C43 C -0.1533(3) 0.27011(11) 0.7434(2) 0.0396(11) Uani 1 1 d . . . . .
H43 H -0.1031 0.2768 0.7648 0.048 Uiso 1 1 calc R U . . .
C44 C -0.2250(3) 0.26596(11) 0.7752(2) 0.0415(11) Uani 1 1 d . . . . .
H44 H -0.2237 0.2695 0.8181 0.050 Uiso 1 1 calc R U . . .
C45 C -0.2988(3) 0.25652(12) 0.7441(2) 0.0415(11) Uani 1 1 d . . . . .
C46 C -0.2989(3) 0.25091(13) 0.6821(2) 0.0461(12) Uani 1 1 d . . . . .
H46 H -0.3492 0.2442 0.6607 0.055 Uiso 1 1 calc R U . . .
C47 C -0.2271(3) 0.25497(12) 0.6506(2) 0.0426(11) Uani 1 1 d . . . . .
H47 H -0.2285 0.2510 0.6079 0.051 Uiso 1 1 calc R U . . .
C48 C -0.3791(4) 0.25301(16) 0.7748(3) 0.0604(16) Uani 1 1 d . . . . .
C49 C 0.0318(3) 0.23502(11) 0.4728(2) 0.0405(11) Uani 1 1 d . . . . .
H49A H 0.0876 0.2411 0.4909 0.049 Uiso 1 1 calc R U . . .
H49B H 0.0401 0.2228 0.4349 0.049 Uiso 1 1 calc R U . . .
C50 C -0.0131(3) 0.21448(11) 0.5172(2) 0.0417(11) Uani 1 1 d . . . . .
C51 C -0.0974(3) 0.20796(12) 0.5060(2) 0.0438(12) Uani 1 1 d . . . . .
H51 H -0.1258 0.2163 0.4703 0.053 Uiso 1 1 calc R U . . .
C52 C -0.1411(3) 0.18942(13) 0.5464(3) 0.0521(14) Uani 1 1 d . . . . .
H52 H -0.1993 0.1854 0.5386 0.062 Uiso 1 1 calc R U . . .
C53 C -0.0996(4) 0.17699(12) 0.5976(3) 0.0534(14) Uani 1 1 d . . . . .
C54 C -0.0152(4) 0.18272(13) 0.6089(3) 0.0571(15) Uani 1 1 d . . . . .
H54 H 0.0134 0.1739 0.6441 0.069 Uiso 1 1 calc R U . . .
C55 C 0.0278(4) 0.20145(12) 0.5688(3) 0.0506(13) Uani 1 1 d . . . . .
H55 H 0.0859 0.2054 0.5767 0.061 Uiso 1 1 calc R U . . .
C56 C -0.1485(4) 0.15800(14) 0.6417(3) 0.0714(19) Uani 1 1 d D . . . .
C57 C 0.0954(3) 0.35475(12) 0.6881(2) 0.0381(11) Uani 1 1 d . . . . .
H57A H 0.0869 0.3774 0.6756 0.046 Uiso 1 1 calc R U . . .
H57B H 0.1501 0.3477 0.6734 0.046 Uiso 1 1 calc R U . . .
C58 C 0.0982(3) 0.35270(11) 0.7563(2) 0.0351(10) Uani 1 1 d . . . . .
C59 C 0.1546(3) 0.37202(13) 0.7883(2) 0.0469(12) Uani 1 1 d . . . . .
H59 H 0.1889 0.3862 0.7666 0.056 Uiso 1 1 calc R U . . .
C60 C 0.1624(3) 0.37124(13) 0.8512(2) 0.0495(13) Uani 1 1 d . . . . .
H60 H 0.2015 0.3850 0.8724 0.059 Uiso 1 1 calc R U . . .
C61 C 0.1137(3) 0.35066(11) 0.8836(2) 0.0397(11) Uani 1 1 d . . . . .
C62 C 0.0567(3) 0.33127(12) 0.8516(2) 0.0474(12) Uani 1 1 d . . . . .
H62 H 0.0223 0.3171 0.8733 0.057 Uiso 1 1 calc R U . . .
C63 C 0.0489(3) 0.33214(12) 0.7882(2) 0.0430(12) Uani 1 1 d . . . . .
H63 H 0.0097 0.3186 0.7669 0.052 Uiso 1 1 calc R U . . .
C64 C 0.1214(4) 0.34931(14) 0.9516(2) 0.0513(13) Uani 1 1 d . . . . .
C65 C -0.1721(3) 0.34711(11) 0.6338(2) 0.0363(10) Uani 1 1 d . . . . .
H65A H -0.1314 0.3512 0.6685 0.044 Uiso 1 1 calc R U . . .
H65B H -0.1769 0.3236 0.6282 0.044 Uiso 1 1 calc R U . . .
C66 C -0.2566(3) 0.36066(11) 0.6481(2) 0.0341(10) Uani 1 1 d . . . . .
C67 C -0.2970(3) 0.38441(11) 0.6142(2) 0.0366(10) Uani 1 1 d . . . . .
H67 H -0.2706 0.3939 0.5809 0.044 Uiso 1 1 calc R U . . .
C68 C -0.3766(3) 0.39440(11) 0.6289(2) 0.0385(11) Uani 1 1 d . . . . .
H68 H -0.4048 0.4105 0.6051 0.046 Uiso 1 1 calc R U . . .
C69 C -0.4152(3) 0.38093(11) 0.6782(2) 0.0370(10) Uani 1 1 d D . . . .
C70 C -0.3739(3) 0.35721(12) 0.7126(2) 0.0415(11) Uani 1 1 d . . . . .
H70 H -0.3998 0.3479 0.7464 0.050 Uiso 1 1 calc R U . . .
C71 C -0.2952(3) 0.34716(11) 0.6976(2) 0.0400(11) Uani 1 1 d . . . . .
H71 H -0.2671 0.3309 0.7212 0.048 Uiso 1 1 calc R U . . .
C72 C -0.5014(3) 0.39109(12) 0.6938(2) 0.0423(11) Uani 1 1 d D . . . .
C73 C -0.2064(3) 0.28499(12) 0.4598(2) 0.0414(11) Uani 1 1 d . . . . .
H73A H -0.1675 0.2694 0.4800 0.050 Uiso 1 1 calc R U . . .
H73B H -0.2170 0.2781 0.4168 0.050 Uiso 1 1 calc R U . . .
C74 C -0.2876(3) 0.28493(11) 0.4913(2) 0.0355(10) Uani 1 1 d . . . . .
C75 C -0.3348(3) 0.25708(12) 0.4925(2) 0.0419(11) Uani 1 1 d . . . . .
H75 H -0.3167 0.2387 0.4714 0.050 Uiso 1 1 calc R U . . .
C76 C -0.4074(3) 0.25554(12) 0.5235(2) 0.0424(11) Uani 1 1 d . . . . .
H76 H -0.4385 0.2362 0.5244 0.051 Uiso 1 1 calc R U . . .
C77 C -0.4345(3) 0.28252(12) 0.5535(2) 0.0377(10) Uani 1 1 d . . . . .
C78 C -0.3895(3) 0.31067(11) 0.5528(2) 0.0371(10) Uani 1 1 d . . . . .
H78 H -0.4085 0.3291 0.5735 0.045 Uiso 1 1 calc R U . . .
C79 C -0.3162(3) 0.31194(11) 0.5213(2) 0.0361(10) Uani 1 1 d . . . . .
H79 H -0.2853 0.3314 0.5203 0.043 Uiso 1 1 calc R U . . .
C80 C -0.5121(3) 0.28063(12) 0.5887(2) 0.0452(12) Uani 1 1 d . . . . .
C81 C -0.1740(3) 0.38994(12) 0.4400(2) 0.0410(11) Uani 1 1 d . . . . .
H81A H -0.1918 0.4119 0.4507 0.049 Uiso 1 1 calc R U . . .
H81B H -0.2002 0.3747 0.4679 0.049 Uiso 1 1 calc R U . . .
C82 C -0.2034(3) 0.38265(11) 0.3752(2) 0.0366(10) Uani 1 1 d . . . . .
C83 C -0.2701(3) 0.36192(12) 0.3630(2) 0.0427(12) Uani 1 1 d . . . . .
H83 H -0.2959 0.3516 0.3958 0.051 Uiso 1 1 calc R U . . .
C84 C -0.2993(3) 0.35622(13) 0.3035(2) 0.0449(12) Uani 1 1 d . . . . .
H84 H -0.3452 0.3421 0.2957 0.054 Uiso 1 1 calc R U . . .
C85 C -0.2620(3) 0.37101(13) 0.2550(2) 0.0429(12) Uani 1 1 d . . . . .
C86 C -0.1936(3) 0.39097(14) 0.2671(2) 0.0473(12) Uani 1 1 d . . . . .
H86 H -0.1663 0.4006 0.2343 0.057 Uiso 1 1 calc R U . . .
C87 C -0.1652(3) 0.39682(13) 0.3263(2) 0.0434(12) Uani 1 1 d . . . . .
H87 H -0.1188 0.4108 0.3340 0.052 Uiso 1 1 calc R U . . .
C88 C -0.2969(3) 0.36624(15) 0.1925(2) 0.0528(14) Uani 1 1 d . . . . .
C89 C -0.0730(3) 0.30855(12) 0.3436(2) 0.0406(11) Uani 1 1 d . . . . .
H89A H -0.1274 0.3153 0.3590 0.049 Uiso 1 1 calc R U . . .
H89B H -0.0644 0.2857 0.3542 0.049 Uiso 1 1 calc R U . . .
C90 C -0.0758(3) 0.31224(11) 0.2755(2) 0.0358(10) Uani 1 1 d . . . . .
C91 C -0.1335(3) 0.29366(13) 0.2418(2) 0.0451(12) Uani 1 1 d . . . . .
H91 H -0.1684 0.2792 0.2623 0.054 Uiso 1 1 calc R U . . .
C92 C -0.1409(3) 0.29583(13) 0.1786(2) 0.0475(12) Uani 1 1 d . . . . .
H92 H -0.1802 0.2828 0.1561 0.057 Uiso 1 1 calc R U . . .
C93 C -0.0912(3) 0.31683(12) 0.1487(2) 0.0437(12) Uani 1 1 d . . . . .
C94 C -0.0331(4) 0.33532(13) 0.1812(3) 0.0517(13) Uani 1 1 d . . . . .
H94 H 0.0018 0.3497 0.1604 0.062 Uiso 1 1 calc R U . . .
C95 C -0.0253(3) 0.33302(12) 0.2450(2) 0.0478(13) Uani 1 1 d . . . . .
H95 H 0.0148 0.3458 0.2674 0.057 Uiso 1 1 calc R U . . .
C96 C -0.0980(4) 0.31965(14) 0.0808(3) 0.0558(15) Uani 1 1 d . . . . .
F37 F 0.1677(2) 0.49642(10) -0.33079(16) 0.0768(11) Uani 1 1 d D . . . .
F38 F 0.1262(2) 0.44816(11) -0.33330(15) 0.0778(12) Uani 1 1 d D . . . .
F39 F 0.2477(2) 0.46003(9) -0.36296(14) 0.0646(9) Uani 1 1 d D . . . .
F40 F 0.6726(4) 0.32194(12) -0.15381(18) 0.1070(16) Uani 1 1 d D U . . .
F41 F 0.7125(2) 0.29710(8) -0.07406(15) 0.0617(9) Uani 1 1 d D U . . .
F42 F 0.7803(4) 0.33915(11) -0.0928(3) 0.076(2) Uani 0.773(11) 1 d D U P A 1
F42A F 0.739(2) 0.3424(6) -0.1293(12) 0.102(4) Uani 0.227(11) 1 d . U P A 2
F43 F 1.0235(2) 0.42204(8) -0.10971(14) 0.0586(8) Uani 1 1 d D . . . .
F44 F 1.09361(18) 0.44522(8) -0.03644(14) 0.0564(8) Uani 1 1 d D . . . .
F45 F 1.0349(2) 0.47319(8) -0.10925(16) 0.0628(9) Uani 1 1 d D . . . .
F46 F 0.6796(3) 0.46616(12) 0.45908(17) 0.1047(16) Uani 1 1 d D . . . .
F47 F 0.6296(3) 0.51362(8) 0.45614(14) 0.0701(10) Uani 1 1 d D . . . .
F48 F 0.5486(3) 0.47389(10) 0.46251(15) 0.0867(13) Uani 1 1 d D . . . .
F49 F 0.11480(18) 0.58380(7) 0.31394(12) 0.0484(7) Uani 1 1 d D . . . .
F50 F 0.0710(2) 0.61200(8) 0.23670(15) 0.0675(10) Uani 1 1 d D . . . .
F51 F 0.04827(19) 0.56116(9) 0.23750(14) 0.0588(8) Uani 1 1 d D . . . .
F52 F -0.0222(2) 0.43768(12) 0.23504(16) 0.0872(13) Uani 1 1 d D . . . .
F53 F -0.07375(19) 0.46023(8) 0.15450(17) 0.0640(9) Uani 1 1 d D . . . .
F54 F -0.0364(2) 0.41153(8) 0.15123(18) 0.0684(10) Uani 1 1 d D . . . .
O13 O 0.40494(19) 0.44280(8) -0.06565(14) 0.0380(7) Uani 1 1 d . . . . .
O14 O 0.5290(2) 0.43287(7) 0.06027(14) 0.0368(7) Uani 1 1 d . . . . .
O15 O 0.68060(19) 0.48498(8) 0.05407(14) 0.0369(7) Uani 1 1 d . . . . .
O16 O 0.52057(19) 0.49681(8) 0.14371(14) 0.0362(7) Uani 1 1 d . . . . .
O17 O 0.39241(19) 0.54924(7) 0.07069(14) 0.0357(7) Uani 1 1 d . . . . .
O18 O 0.34751(19) 0.47029(7) 0.06464(14) 0.0358(7) Uani 1 1 d . . . . .
B13 B 0.4433(3) 0.46863(13) -0.0344(2) 0.0336(11) Uani 1 1 d . . . . .
B14 B 0.5157(4) 0.46140(13) 0.0300(2) 0.0375(12) Uani 1 1 d . . . . .
B15 B 0.5131(3) 0.49895(13) 0.0807(2) 0.0329(11) Uani 1 1 d . . . . .
B16 B 0.4433(3) 0.52628(13) 0.0435(2) 0.0328(11) Uani 1 1 d . . . . .
B17 B 0.4132(3) 0.48419(12) 0.0364(2) 0.0328(11) Uani 1 1 d . . . . .
B18 B 0.5989(3) 0.48960(12) 0.0318(2) 0.0331(11) Uani 1 1 d . . . . .
C97 C 0.3161(3) 0.44050(12) -0.0732(2) 0.0414(11) Uani 1 1 d . . . . .
H97A H 0.2900 0.4556 -0.0449 0.050 Uiso 1 1 calc R U . . .
H97B H 0.2982 0.4185 -0.0629 0.050 Uiso 1 1 calc R U . . .
C98 C 0.2865(3) 0.44816(12) -0.1376(2) 0.0398(11) Uani 1 1 d . . . . .
C99 C 0.3260(3) 0.43473(12) -0.1868(2) 0.0429(11) Uani 1 1 d . . . . .
H99 H 0.3731 0.4211 -0.1795 0.051 Uiso 1 1 calc R U . . .
C100 C 0.2971(3) 0.44115(13) -0.2462(2) 0.0461(12) Uani 1 1 d . . . . .
H100 H 0.3245 0.4319 -0.2794 0.055 Uiso 1 1 calc R U . . .
C101 C 0.2286(3) 0.46101(12) -0.2575(2) 0.0396(11) Uani 1 1 d . . . . .
C102 C 0.1890(3) 0.47472(13) -0.2087(2) 0.0459(12) Uani 1 1 d . . . . .
H102 H 0.1416 0.4882 -0.2160 0.055 Uiso 1 1 calc R U . . .
C103 C 0.2189(3) 0.46852(13) -0.1500(2) 0.0420(12) Uani 1 1 d . . . . .
H103 H 0.1927 0.4784 -0.1169 0.050 Uiso 1 1 calc R U . . .
C104 C 0.1935(3) 0.46622(14) -0.3201(2) 0.0491(13) Uani 1 1 d . . . . .
C105 C 0.4833(3) 0.40376(11) 0.0467(2) 0.0411(11) Uani 1 1 d . . . . .
H10A H 0.4295 0.4088 0.0242 0.049 Uiso 1 1 calc R U . . .
H10B H 0.4708 0.3927 0.0851 0.049 Uiso 1 1 calc R U . . .
C106 C 0.5355(3) 0.38232(11) 0.0082(2) 0.0350(10) Uani 1 1 d . . . . .
C107 C 0.5062(3) 0.36929(13) -0.0462(2) 0.0478(13) Uani 1 1 d . . . . .
H107 H 0.4498 0.3729 -0.0605 0.057 Uiso 1 1 calc R U . . .
C108 C 0.5596(4) 0.35063(13) -0.0806(2) 0.0575(15) Uani 1 1 d . . . . .
H108 H 0.5391 0.3416 -0.1183 0.069 Uiso 1 1 calc R U . . .
C109 C 0.6405(4) 0.34543(13) -0.0605(3) 0.0514(13) Uani 1 1 d . . . . .
C110 C 0.6698(3) 0.35792(13) -0.0054(3) 0.0505(13) Uani 1 1 d . . . . .
H110 H 0.7259 0.3540 0.0091 0.061 Uiso 1 1 calc R U . . .
C111 C 0.6178(3) 0.37618(12) 0.0288(2) 0.0415(11) Uani 1 1 d . . . . .
H111 H 0.6384 0.3847 0.0669 0.050 Uiso 1 1 calc R U . . .
C112 C 0.7001(5) 0.32616(15) -0.0959(3) 0.0660(18) Uani 1 1 d . . . . .
C113 C 0.7181(3) 0.45389(12) 0.0557(2) 0.0426(11) Uani 1 1 d . . . . .
H11A H 0.6787 0.4383 0.0360 0.051 Uiso 1 1 calc R U . . .
H11B H 0.7291 0.4472 0.0987 0.051 Uiso 1 1 calc R U . . .
C114 C 0.7987(3) 0.45367(12) 0.0235(2) 0.0371(10) Uani 1 1 d . . . . .
C115 C 0.8450(3) 0.42515(12) 0.0228(2) 0.0418(11) Uani 1 1 d . . . . .
H115 H 0.8263 0.4069 0.0440 0.050 Uiso 1 1 calc R U . . .
C116 C 0.9173(3) 0.42338(12) -0.0084(2) 0.0436(12) Uani 1 1 d . . . . .
H116 H 0.9477 0.4038 -0.0093 0.052 Uiso 1 1 calc R U . . .
C117 C 0.9461(3) 0.45029(12) -0.0388(2) 0.0409(11) Uani 1 1 d . . . . .
C118 C 0.9023(3) 0.47872(12) -0.0367(2) 0.0424(11) Uani 1 1 d . . . . .
H118 H 0.9223 0.4972 -0.0567 0.051 Uiso 1 1 calc R U . . .
C119 C 0.8289(3) 0.48046(12) -0.0055(2) 0.0396(11) Uani 1 1 d . . . . .
H119 H 0.7992 0.5002 -0.0041 0.048 Uiso 1 1 calc R U . . .
C120 C 1.0240(3) 0.44778(13) -0.0732(2) 0.0441(12) Uani 1 1 d . . . . .
C121 C 0.5863(3) 0.47764(13) 0.1720(2) 0.0422(11) Uani 1 1 d . . . . .
H12A H 0.6407 0.4846 0.1568 0.051 Uiso 1 1 calc R U . . .
H12B H 0.5775 0.4550 0.1598 0.051 Uiso 1 1 calc R U . . .
C122 C 0.5903(3) 0.47980(11) 0.2407(2) 0.0373(10) Uani 1 1 d . . . . .
C123 C 0.6399(3) 0.45802(13) 0.2727(2) 0.0485(13) Uani 1 1 d . . . . .
H123 H 0.6682 0.4419 0.2510 0.058 Uiso 1 1 calc R U . . .
C124 C 0.6496(3) 0.45899(13) 0.3357(2) 0.0451(12) Uani 1 1 d . . . . .
H124 H 0.6845 0.4438 0.3570 0.054 Uiso 1 1 calc R U . . .
C125 C 0.6079(3) 0.48234(12) 0.3678(2) 0.0421(11) Uani 1 1 d . . . . .
C126 C 0.5580(3) 0.50403(12) 0.3362(2) 0.0467(12) Uani 1 1 d . . . . .
H126 H 0.5294 0.5200 0.3579 0.056 Uiso 1 1 calc R U . . .
C127 C 0.5486(3) 0.50304(12) 0.2728(2) 0.0440(12) Uani 1 1 d . . . . .
H127 H 0.5136 0.5182 0.2516 0.053 Uiso 1 1 calc R U . . .
C128 C 0.6178(4) 0.48383(13) 0.4358(2) 0.0506(13) Uani 1 1 d . . . . .
C129 C 0.4134(3) 0.56155(12) 0.1310(2) 0.0370(10) Uani 1 1 d . . . . .
H12C H 0.4451 0.5818 0.1281 0.044 Uiso 1 1 calc R U . . .
H12D H 0.4489 0.5459 0.1545 0.044 Uiso 1 1 calc R U . . .
C130 C 0.3333(3) 0.56742(11) 0.1630(2) 0.0359(10) Uani 1 1 d . . . . .
C131 C 0.2644(3) 0.58117(12) 0.1322(2) 0.0416(11) Uani 1 1 d . . . . .
H131 H 0.2679 0.5871 0.0905 0.050 Uiso 1 1 calc R U . . .
C132 C 0.1907(3) 0.58639(12) 0.1608(2) 0.0423(11) Uani 1 1 d . . . . .
H132 H 0.1435 0.5953 0.1387 0.051 Uiso 1 1 calc R U . . .
C133 C 0.1860(3) 0.57848(11) 0.2223(2) 0.0373(10) Uani 1 1 d . . . . .
C134 C 0.2541(3) 0.56495(12) 0.2534(2) 0.0368(10) Uani 1 1 d . . . . .
H134 H 0.2509 0.5594 0.2953 0.044 Uiso 1 1 calc R U . . .
C135 C 0.3274(3) 0.55939(11) 0.2239(2) 0.0378(10) Uani 1 1 d . . . . .
H135 H 0.3741 0.5500 0.2457 0.045 Uiso 1 1 calc R U . . .
C136 C 0.1057(3) 0.58394(13) 0.2530(2) 0.0440(12) Uani 1 1 d . . . . .
C137 C 0.3136(3) 0.48553(12) 0.1166(2) 0.0413(11) Uani 1 1 d . . . . .
H13A H 0.3065 0.5087 0.1082 0.050 Uiso 1 1 calc R U . . .
H13B H 0.3535 0.4831 0.1524 0.050 Uiso 1 1 calc R U . . .
C138 C 0.2307(3) 0.47138(11) 0.1311(2) 0.0367(10) Uani 1 1 d . . . . .
C139 C 0.1874(3) 0.48615(12) 0.1774(2) 0.0442(12) Uani 1 1 d . . . . .
H139 H 0.2123 0.5036 0.1994 0.053 Uiso 1 1 calc R U . . .
C140 C 0.1088(3) 0.47556(13) 0.1911(2) 0.0470(12) Uani 1 1 d . . . . .
H140 H 0.0799 0.4857 0.2227 0.056 Uiso 1 1 calc R U . . .
C141 C 0.0716(3) 0.45019(12) 0.1591(2) 0.0431(12) Uani 1 1 d . . . . .
C142 C 0.1140(3) 0.43509(12) 0.1136(2) 0.0405(11) Uani 1 1 d . . . . .
H142 H 0.0891 0.4175 0.0918 0.049 Uiso 1 1 calc R U . . .
C143 C 0.1935(3) 0.44586(12) 0.1001(2) 0.0404(11) Uani 1 1 d . . . . .
H143 H 0.2226 0.4355 0.0690 0.049 Uiso 1 1 calc R U . . .
C144 C -0.0143(3) 0.44009(14) 0.1746(2) 0.0492(13) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F25 C72 1.329(5) . ?
F26 C72 1.325(5) . ?
F27 C72 1.342(5) . ?
F1 C8 1.349(7) . ?
F2 C8 1.350(7) . ?
F3 C8 1.352(15) . ?
F3A C8 1.34(4) . ?
F4 C16 1.437(10) . ?
F5 C16 1.308(8) . ?
F5 F4A 1.53(3) . ?
F6 C16 1.318(7) . ?
F4A C16 1.17(3) . ?
F7 C24 1.337(6) . ?
F8 C24 1.335(6) . ?
F9 C24 1.332(6) . ?
F10 C32 1.329(6) . ?
F11 C32 1.335(6) . ?
F12 C32 1.332(6) . ?
F13 C40 1.336(7) . ?
F14 C40 1.346(6) . ?
F15 C40 1.337(6) . ?
F16 C48 1.340(7) . ?
F17 C48 1.292(13) . ?
F18 C48 1.357(6) . ?
F17A C48 1.42(4) . ?
F19 C56 1.366(7) . ?
F20 C56 1.343(7) . ?
F21 C56 1.321(7) . ?
F21A C56 1.426(15) . ?
F22 C64 1.297(10) . ?
F23 C64 1.382(9) . ?
F24 C64 1.315(6) . ?
F22A C64 1.48(3) . ?
F23A C64 1.20(3) . ?
F28 C80 1.338(6) . ?
F29 C80 1.344(6) . ?
F30 C80 1.341(6) . ?
F31 C88 1.346(7) . ?
F32 C88 1.335(6) . ?
F33 C88 1.347(6) . ?
F34 C96 1.339(7) . ?
F35 C96 1.331(6) . ?
F36 C96 1.323(6) . ?
B1 O11 1.389(6) . ?
B1 B3 1.770(7) . ?
B1 B4 1.822(7) . ?
B1 B6 1.861(7) . ?
B1 B2 1.865(7) . ?
B1 B5 1.867(7) . ?
B2 O10 1.398(6) . ?
B2 B11 1.758(7) . ?
B2 B6 1.821(7) . ?
B2 B3 1.852(7) . ?
B2 B10 1.863(8) . ?
B3 O9 1.364(6) . ?
B3 B10 1.826(7) . ?
B3 B4 1.908(7) . ?
B3 B9 1.929(7) . ?
B4 O1 1.365(6) . ?
B4 B8 1.771(7) . ?
B4 B5 1.857(7) . ?
B4 B9 1.921(7) . ?
B5 O2 1.392(6) . ?
B5 B6 1.750(7) . ?
B5 B7 1.827(7) . ?
B5 B8 1.878(7) . ?
B6 O12 1.384(6) . ?
B6 B7 1.904(8) . ?
B6 B11 1.911(7) . ?
B7 O4 1.375(6) . ?
B7 B12 1.767(7) . ?
B7 B8 1.850(7) . ?
B7 B11 1.912(7) . ?
B8 O3 1.390(6) . ?
B8 B9 1.817(7) . ?
B8 B12 1.864(7) . ?
B9 O8 1.382(6) . ?
B9 B10 1.764(7) . ?
B9 B12 1.847(7) . ?
B10 O6 1.396(6) . ?
B10 B11 1.857(7) . ?
B10 B12 1.866(7) . ?
B11 O7 1.367(6) . ?
B11 B12 1.824(8) . ?
B12 O5 1.396(6) . ?
O1 C1 1.442(5) . ?
O2 C9 1.440(5) . ?
O3 C17 1.425(5) . ?
O4 C25 1.436(5) . ?
O5 C33 1.436(5) . ?
O6 C41 1.430(5) . ?
O7 C49 1.443(5) . ?
O8 C57 1.434(5) . ?
O9 C65 1.444(5) . ?
O10 C73 1.422(5) . ?
O11 C81 1.431(5) . ?
O12 C89 1.438(5) . ?
C1 C2 1.506(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.387(6) . ?
C2 C7 1.395(7) . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(7) . ?
C5 C8 1.483(7) . ?
C6 C7 1.383(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.506(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.378(6) . ?
C10 C11 1.393(7) . ?
C11 C12 1.385(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.365(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(7) . ?
C13 C16 1.502(8) . ?
C14 C15 1.387(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.506(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.388(6) . ?
C18 C19 1.402(6) . ?
C19 C20 1.376(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(7) . ?
C21 C24 1.486(7) . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.502(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.382(7) . ?
C26 C27 1.401(6) . ?
C27 C28 1.379(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(7) . ?
C29 C32 1.485(7) . ?
C30 C31 1.382(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.506(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.390(7) . ?
C34 C39 1.393(6) . ?
C35 C36 1.379(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(7) . ?
C37 C40 1.492(7) . ?
C38 C39 1.381(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.502(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C47 1.383(7) . ?
C42 C43 1.397(7) . ?
C43 C44 1.381(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(7) . ?
C45 C48 1.487(7) . ?
C46 C47 1.379(7) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C49 C50 1.506(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.382(7) . ?
C50 C55 1.387(7) . ?
C51 C52 1.391(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(9) . ?
C53 C56 1.499(8) . ?
C54 C55 1.384(8) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C57 C58 1.496(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.373(7) . ?
C58 C63 1.379(6) . ?
C59 C60 1.378(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.381(7) . ?
C61 C64 1.490(7) . ?
C62 C63 1.387(7) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C66 1.511(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.379(6) . ?
C66 C71 1.394(6) . ?
C67 C68 1.391(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.389(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(7) . ?
C69 C72 1.497(7) . ?
C70 C71 1.380(7) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C73 C74 1.500(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.386(6) . ?
C74 C79 1.394(6) . ?
C75 C76 1.374(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.385(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.377(6) . ?
C77 C80 1.494(7) . ?
C78 C79 1.390(6) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C81 C82 1.502(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.387(7) . ?
C82 C87 1.392(7) . ?
C83 C84 1.381(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.388(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.388(7) . ?
C85 C88 1.465(7) . ?
C86 C87 1.372(7) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C89 C90 1.497(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C95 1.380(7) . ?
C90 C91 1.386(7) . ?
C91 C92 1.387(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.371(7) . ?
C92 H92 0.9500 . ?
C93 C94 1.377(8) . ?
C93 C96 1.490(7) . ?
C94 C95 1.400(7) . ?
C94 H94 0.9500 . ?
C95 H95 0.9500 . ?
F37 C104 1.342(7) . ?
F38 C104 1.333(6) . ?
F39 C104 1.334(6) . ?
F40 C112 1.333(8) . ?
F40 F42A 1.44(3) . ?
F41 C112 1.315(7) . ?
F42 C112 1.389(9) . ?
F42A C112 1.20(2) . ?
F43 C120 1.339(6) . ?
F44 C120 1.342(6) . ?
F45 C120 1.338(6) . ?
F46 C128 1.315(7) . ?
F47 C128 1.331(6) . ?
F48 C128 1.342(6) . ?
F49 C136 1.335(6) . ?
F50 C136 1.336(6) . ?
F51 C136 1.352(6) . ?
F52 C144 1.341(6) . ?
F53 C144 1.326(6) . ?
F54 C144 1.337(6) . ?
O13 B13 1.401(6) . ?
O13 C97 1.423(5) . ?
O14 B14 1.373(6) . ?
O14 C105 1.440(6) . ?
O15 B18 1.382(6) . ?
O15 C113 1.428(6) . ?
O16 B15 1.383(6) . ?
O16 C121 1.434(5) . ?
O17 B16 1.409(6) . ?
O17 C129 1.440(5) . ?
O18 B17 1.373(6) . ?
O18 C137 1.434(5) . ?
B13 B17 1.772(7) . ?
B13 B14 1.804(8) . ?
B13 B16 1.843(7) 3_665 ?
B13 B15 1.848(7) 3_665 ?
B13 B18 1.871(7) 3_665 ?
B14 B18 1.772(8) . ?
B14 B16 1.843(7) 3_665 ?
B14 B17 1.905(8) . ?
B14 B15 1.922(7) . ?
B15 B16 1.764(7) . ?
B15 B18 1.824(7) . ?
B15 B13 1.848(7) 3_665 ?
B15 B17 1.924(7) . ?
B16 B17 1.825(7) . ?
B16 B14 1.843(7) 3_665 ?
B16 B13 1.843(7) 3_665 ?
B16 B18 1.870(7) 3_665 ?
B17 B18 1.854(7) 3_665 ?
B18 B17 1.854(7) 3_665 ?
B18 B16 1.870(7) 3_665 ?
B18 B13 1.871(7) 3_665 ?
C97 C98 1.498(7) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C103 1.389(7) . ?
C98 C99 1.394(6) . ?
C99 C100 1.384(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.384(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.394(7) . ?
C101 C104 1.471(7) . ?
C102 C103 1.374(7) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C105 C106 1.510(7) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 C107 1.369(7) . ?
C106 C111 1.390(7) . ?
C107 C108 1.404(8) . ?
C107 H107 0.9500 . ?
C108 C109 1.360(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.375(8) . ?
C109 C112 1.494(8) . ?
C110 C111 1.376(7) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C113 C114 1.499(7) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C114 C119 1.385(7) . ?
C114 C115 1.402(7) . ?
C115 C116 1.373(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.396(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.379(7) . ?
C117 C120 1.492(7) . ?
C118 C119 1.389(7) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C121 C122 1.506(6) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.374(7) . ?
C122 C127 1.389(7) . ?
C123 C124 1.381(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.391(7) . ?
C124 H124 0.9500 . ?
C125 C126 1.370(7) . ?
C125 C128 1.491(7) . ?
C126 C127 1.388(7) . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
C129 C130 1.509(6) . ?
C129 H12C 0.9900 . ?
C129 H12D 0.9900 . ?
C130 C135 1.383(6) . ?
C130 C131 1.386(7) . ?
C131 C132 1.378(7) . ?
C131 H131 0.9500 . ?
C132 C133 1.394(7) . ?
C132 H132 0.9500 . ?
C133 C134 1.374(7) . ?
C133 C136 1.497(7) . ?
C134 C135 1.385(6) . ?
C134 H134 0.9500 . ?
C135 H135 0.9500 . ?
C137 C138 1.498(6) . ?
C137 H13A 0.9900 . ?
C137 H13B 0.9900 . ?
C138 C143 1.381(7) . ?
C138 C139 1.399(6) . ?
C139 C140 1.378(7) . ?
C139 H139 0.9500 . ?
C140 C141 1.385(7) . ?
C140 H140 0.9500 . ?
C141 C142 1.386(7) . ?
C141 C144 1.491(7) . ?
C142 C143 1.392(7) . ?
C142 H142 0.9500 . ?
C143 H143 0.9500 . ?

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
C16 F5 F4A 48.0(10) . . ?
C16 F4A F5 56.0(13) . . ?
O11 B1 B3 126.4(4) . . ?
O11 B1 B4 120.9(4) . . ?
B3 B1 B4 64.2(3) . . ?
O11 B1 B6 117.5(4) . . ?
B3 B1 B6 109.3(4) . . ?
B4 B1 B6 106.4(3) . . ?
O11 B1 B2 126.2(4) . . ?
B3 B1 B2 61.2(3) . . ?
B4 B1 B2 109.6(3) . . ?
B6 B1 B2 58.5(3) . . ?
O11 B1 B5 115.9(4) . . ?
B3 B1 B5 111.0(3) . . ?
B4 B1 B5 60.4(3) . . ?
B6 B1 B5 56.0(3) . . ?
B2 B1 B5 103.7(3) . . ?
O10 B2 B11 126.8(4) . . ?
O10 B2 B6 122.4(4) . . ?
B11 B2 B6 64.5(3) . . ?
O10 B2 B3 115.0(4) . . ?
B11 B2 B3 110.3(4) . . ?
B6 B2 B3 107.5(3) . . ?
O10 B2 B10 123.8(4) . . ?
B11 B2 B10 61.6(3) . . ?
B6 B2 B10 110.7(3) . . ?
B3 B2 B10 58.9(3) . . ?
O10 B2 B1 115.4(4) . . ?
B11 B2 B1 111.9(3) . . ?
B6 B2 B1 60.6(3) . . ?
B3 B2 B1 56.9(3) . . ?
B10 B2 B1 105.0(3) . . ?
O9 B3 B1 118.8(4) . . ?
O9 B3 B10 124.5(4) . . ?
B1 B3 B10 110.6(3) . . ?
O9 B3 B2 124.6(4) . . ?
B1 B3 B2 61.9(3) . . ?
B10 B3 B2 60.9(3) . . ?
O9 B3 B4 120.3(4) . . ?
B1 B3 B4 59.2(3) . . ?
B10 B3 B4 105.3(3) . . ?
B2 B3 B4 106.5(3) . . ?
O9 B3 B9 123.1(4) . . ?
B1 B3 B9 108.0(3) . . ?
B10 B3 B9 55.9(3) . . ?
B2 B3 B9 104.6(3) . . ?
B4 B3 B9 60.1(3) . . ?
O1 B4 B8 118.9(4) . . ?
O1 B4 B1 125.2(4) . . ?
B8 B4 B1 110.9(4) . . ?
O1 B4 B5 126.2(4) . . ?
B8 B4 B5 62.3(3) . . ?
B1 B4 B5 61.0(3) . . ?
O1 B4 B3 121.2(4) . . ?
B8 B4 B3 108.1(4) . . ?
B1 B4 B3 56.6(3) . . ?
B5 B4 B3 105.5(3) . . ?
O1 B4 B9 117.9(4) . . ?
B8 B4 B9 58.8(3) . . ?
B1 B4 B9 106.3(3) . . ?
B5 B4 B9 107.1(3) . . ?
B3 B4 B9 60.5(3) . . ?
O2 B5 B6 128.2(4) . . ?
O2 B5 B7 122.2(4) . . ?
B6 B5 B7 64.3(3) . . ?
O2 B5 B4 115.0(4) . . ?
B6 B5 B4 109.6(4) . . ?
B7 B5 B4 106.7(3) . . ?
O2 B5 B1 124.5(4) . . ?
B6 B5 B1 61.8(3) . . ?
B7 B5 B1 110.7(3) . . ?
B4 B5 B1 58.6(3) . . ?
O2 B5 B8 115.1(4) . . ?
B6 B5 B8 110.7(4) . . ?
B7 B5 B8 59.9(3) . . ?
B4 B5 B8 56.6(3) . . ?
B1 B5 B8 104.4(3) . . ?
O12 B6 B5 120.2(4) . . ?
O12 B6 B2 123.3(4) . . ?
B5 B6 B2 110.5(4) . . ?
O12 B6 B1 124.2(4) . . ?
B5 B6 B1 62.2(3) . . ?
B2 B6 B1 60.9(3) . . ?
O12 B6 B7 120.5(4) . . ?
B5 B6 B7 59.8(3) . . ?
B2 B6 B7 105.5(3) . . ?
B1 B6 B7 107.6(3) . . ?
O12 B6 B11 121.5(4) . . ?
B5 B6 B11 108.6(4) . . ?
B2 B6 B11 56.1(3) . . ?
B1 B6 B11 105.5(3) . . ?
B7 B6 B11 60.1(3) . . ?
O4 B7 B12 119.6(4) . . ?
O4 B7 B5 123.8(4) . . ?
B12 B7 B5 110.8(4) . . ?
O4 B7 B8 124.3(4) . . ?
B12 B7 B8 62.0(3) . . ?
B5 B7 B8 61.4(3) . . ?
O4 B7 B6 122.3(4) . . ?
B12 B7 B6 108.1(3) . . ?
B5 B7 B6 55.9(3) . . ?
B8 B7 B6 105.4(3) . . ?
O4 B7 B11 120.4(4) . . ?
B12 B7 B11 59.3(3) . . ?
B5 B7 B11 105.4(3) . . ?
B8 B7 B11 107.0(3) . . ?
B6 B7 B11 60.1(3) . . ?
O3 B8 B4 127.5(4) . . ?
O3 B8 B9 122.3(4) . . ?
B4 B8 B9 64.7(3) . . ?
O3 B8 B7 115.1(4) . . ?
B4 B8 B7 109.5(4) . . ?
B9 B8 B7 107.3(3) . . ?
O3 B8 B12 115.8(4) . . ?
B4 B8 B12 111.1(4) . . ?
B9 B8 B12 60.2(3) . . ?
B7 B8 B12 56.8(3) . . ?
O3 B8 B5 124.1(4) . . ?
B4 B8 B5 61.1(3) . . ?
B9 B8 B5 110.7(4) . . ?
B7 B8 B5 58.7(3) . . ?
B12 B8 B5 104.5(3) . . ?
O8 B9 B10 120.3(4) . . ?
O8 B9 B8 123.9(4) . . ?
B10 B9 B8 110.6(4) . . ?
O8 B9 B12 125.5(4) . . ?
B10 B9 B12 62.2(3) . . ?
B8 B9 B12 61.2(3) . . ?
O8 B9 B4 121.3(4) . . ?
B10 B9 B4 107.3(4) . . ?
B8 B9 B4 56.5(3) . . ?
B12 B9 B4 105.4(3) . . ?
O8 B9 B3 119.6(4) . . ?
B10 B9 B3 59.1(3) . . ?
B8 B9 B3 105.3(3) . . ?
B12 B9 B3 107.1(3) . . ?
B4 B9 B3 59.4(3) . . ?
O6 B10 B9 128.3(4) . . ?
O6 B10 B3 122.8(4) . . ?
B9 B10 B3 65.0(3) . . ?
O6 B10 B11 114.3(4) . . ?
B9 B10 B11 109.5(3) . . ?
B3 B10 B11 107.1(4) . . ?
O6 B10 B2 115.4(4) . . ?
B9 B10 B2 111.2(4) . . ?
B3 B10 B2 60.2(3) . . ?
B11 B10 B2 56.4(3) . . ?
O6 B10 B12 123.9(4) . . ?
B9 B10 B12 61.1(3) . . ?
B3 B10 B12 110.7(3) . . ?
B11 B10 B12 58.7(3) . . ?
B2 B10 B12 104.1(3) . . ?
O7 B11 B2 119.1(4) . . ?
O7 B11 B12 125.8(4) . . ?
B2 B11 B12 110.4(4) . . ?
O7 B11 B10 126.9(4) . . ?
B2 B11 B10 62.0(3) . . ?
B12 B11 B10 60.9(3) . . ?
O7 B11 B6 117.6(4) . . ?
B2 B11 B6 59.3(3) . . ?
B12 B11 B6 105.5(3) . . ?
B10 B11 B6 107.1(3) . . ?
O7 B11 B7 121.1(4) . . ?
B2 B11 B7 107.7(4) . . ?
B12 B11 B7 56.4(3) . . ?
B10 B11 B7 105.3(3) . . ?
B6 B11 B7 59.7(3) . . ?
O5 B12 B7 126.5(4) . . ?
O5 B12 B11 120.4(4) . . ?
B7 B12 B11 64.3(3) . . ?
O5 B12 B9 116.9(4) . . ?
B7 B12 B9 109.6(4) . . ?
B11 B12 B9 107.3(4) . . ?
O5 B12 B8 126.0(4) . . ?
B7 B12 B8 61.2(3) . . ?
B11 B12 B8 110.2(4) . . ?
B9 B12 B8 58.6(3) . . ?
O5 B12 B10 115.7(4) . . ?
B7 B12 B10 111.0(4) . . ?
B11 B12 B10 60.4(3) . . ?
B9 B12 B10 56.7(3) . . ?
B8 B12 B10 104.2(3) . . ?
B4 O1 C1 123.5(4) . . ?
B5 O2 C9 121.2(4) . . ?
B8 O3 C17 121.9(4) . . ?
B7 O4 C25 119.3(4) . . ?
B12 O5 C33 121.1(4) . . ?
B10 O6 C41 122.2(4) . . ?
B11 O7 C49 124.4(4) . . ?
B9 O8 C57 119.3(4) . . ?
B3 O9 C65 119.4(4) . . ?
B2 O10 C73 121.7(4) . . ?
B1 O11 C81 121.3(4) . . ?
B6 O12 C89 119.8(4) . . ?
O1 C1 C2 110.9(4) . . ?
O1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 118.9(4) . . ?
C3 C2 C1 122.0(4) . . ?
C7 C2 C1 119.1(4) . . ?
C2 C3 C4 121.2(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 C8 121.2(5) . . ?
C6 C5 C8 118.5(5) . . ?
C7 C6 C5 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
F3A C8 F1 97.7(15) . . ?
F3A C8 F2 119(2) . . ?
F1 C8 F2 105.4(4) . . ?
F1 C8 F3 108.0(7) . . ?
F2 C8 F3 101.8(8) . . ?
F3A C8 C5 107.7(19) . . ?
F1 C8 C5 113.3(5) . . ?
F2 C8 C5 113.1(4) . . ?
F3 C8 C5 114.3(8) . . ?
O2 C9 C10 109.4(4) . . ?
O2 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
O2 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C15 C10 C11 118.9(4) . . ?
C15 C10 C9 121.8(4) . . ?
C11 C10 C9 119.2(4) . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 C16 121.6(5) . . ?
C14 C13 C16 118.4(5) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C10 C15 C14 120.9(5) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
F4A C16 F5 76.0(15) . . ?
F4A C16 F6 122.7(15) . . ?
F5 C16 F6 109.2(6) . . ?
F5 C16 F4 109.8(6) . . ?
F6 C16 F4 102.9(5) . . ?
F4A C16 C13 115.1(14) . . ?
F5 C16 C13 112.8(6) . . ?
F6 C16 C13 114.2(5) . . ?
F4 C16 C13 107.4(6) . . ?
O3 C17 C18 111.6(4) . . ?
O3 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
O3 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C23 C18 C19 118.7(4) . . ?
C23 C18 C17 122.1(4) . . ?
C19 C18 C17 119.2(4) . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 C24 120.9(4) . . ?
C20 C21 C24 119.1(4) . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
F9 C24 F8 106.5(4) . . ?
F9 C24 F7 105.7(4) . . ?
F8 C24 F7 105.5(4) . . ?
F9 C24 C21 112.5(4) . . ?
F8 C24 C21 113.4(4) . . ?
F7 C24 C21 112.6(4) . . ?
O4 C25 C26 111.2(4) . . ?
O4 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
O4 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C31 C26 C27 118.5(4) . . ?
C31 C26 C25 124.3(4) . . ?
C27 C26 C25 117.1(4) . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.3(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 C32 119.6(5) . . ?
C30 C29 C32 121.2(5) . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C26 C31 C30 121.2(4) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
F10 C32 F12 105.3(5) . . ?
F10 C32 F11 105.1(5) . . ?
F12 C32 F11 106.6(5) . . ?
F10 C32 C29 113.4(4) . . ?
F12 C32 C29 113.2(4) . . ?
F11 C32 C29 112.6(5) . . ?
O5 C33 C34 110.7(4) . . ?
O5 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C39 118.6(5) . . ?
C35 C34 C33 120.5(4) . . ?
C39 C34 C33 120.9(4) . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.1(5) . . ?
C36 C37 C40 119.7(5) . . ?
C38 C37 C40 120.1(5) . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C34 120.8(5) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
F13 C40 F15 106.1(5) . . ?
F13 C40 F14 105.6(5) . . ?
F15 C40 F14 106.0(5) . . ?
F13 C40 C37 113.0(5) . . ?
F15 C40 C37 113.7(4) . . ?
F14 C40 C37 111.7(5) . . ?
O6 C41 C42 109.5(4) . . ?
O6 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O6 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
C47 C42 C43 117.8(4) . . ?
C47 C42 C41 121.0(4) . . ?
C43 C42 C41 121.2(4) . . ?
C44 C43 C42 121.6(5) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 119.4(5) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C46 C45 C44 119.4(5) . . ?
C46 C45 C48 118.2(5) . . ?
C44 C45 C48 122.4(5) . . ?
C45 C46 C47 120.8(5) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 120.9(5) . . ?
C46 C47 H47 119.6 . . ?
C42 C47 H47 119.6 . . ?
F17 C48 F16 103.1(7) . . ?
F17 C48 F18 107.6(7) . . ?
F16 C48 F18 105.1(5) . . ?
F16 C48 F17A 125.1(17) . . ?
F18 C48 F17A 94.7(19) . . ?
F17 C48 C45 115.4(7) . . ?
F16 C48 C45 112.6(5) . . ?
F18 C48 C45 112.2(5) . . ?
F17A C48 C45 105.7(19) . . ?
O7 C49 C50 109.9(4) . . ?
O7 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
O7 C49 H49B 109.7 . . ?
C50 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C51 C50 C55 118.7(5) . . ?
C51 C50 C49 119.3(5) . . ?
C55 C50 C49 122.0(5) . . ?
C50 C51 C52 120.9(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 H51 119.5 . . ?
C53 C52 C51 119.5(5) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C52 C53 C54 120.4(5) . . ?
C52 C53 C56 118.7(6) . . ?
C54 C53 C56 120.8(6) . . ?
C53 C54 C55 119.7(5) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C50 120.7(5) . . ?
C54 C55 H55 119.6 . . ?
C50 C55 H55 119.6 . . ?
F21 C56 F20 113.3(7) . . ?
F21 C56 F19 100.0(6) . . ?
F20 C56 F19 105.6(5) . . ?
F20 C56 F21A 82.6(11) . . ?
F19 C56 F21A 131.0(11) . . ?
F21 C56 C53 113.4(6) . . ?
F20 C56 C53 111.6(5) . . ?
F19 C56 C53 112.2(6) . . ?
F21A C56 C53 108.7(10) . . ?
O8 C57 C58 112.9(4) . . ?
O8 C57 H57A 109.0 . . ?
C58 C57 H57A 109.0 . . ?
O8 C57 H57B 109.0 . . ?
C58 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C59 C58 C63 118.8(5) . . ?
C59 C58 C57 117.4(4) . . ?
C63 C58 C57 123.7(4) . . ?
C58 C59 C60 121.3(5) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C61 120.4(5) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C60 C61 C62 118.5(5) . . ?
C60 C61 C64 121.3(5) . . ?
C62 C61 C64 120.2(5) . . ?
C61 C62 C63 121.0(5) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C58 C63 C62 120.0(5) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
F23A C64 F24 123.2(12) . . ?
F22 C64 F24 108.8(6) . . ?
F22 C64 F23 105.0(7) . . ?
F24 C64 F23 101.7(6) . . ?
F23A C64 F22A 100.2(16) . . ?
F24 C64 F22A 95.2(14) . . ?
F23A C64 C61 114.2(14) . . ?
F22 C64 C61 115.1(6) . . ?
F24 C64 C61 113.3(5) . . ?
F23 C64 C61 111.9(5) . . ?
F22A C64 C61 105.7(14) . . ?
O9 C65 C66 111.3(4) . . ?
O9 C65 H65A 109.4 . . ?
C66 C65 H65A 109.4 . . ?
O9 C65 H65B 109.4 . . ?
C66 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C67 C66 C71 119.7(4) . . ?
C67 C66 C65 123.7(4) . . ?
C71 C66 C65 116.5(4) . . ?
C66 C67 C68 119.9(4) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 120.4(5) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C70 C69 C68 119.5(4) . . ?
C70 C69 C72 119.7(4) . . ?
C68 C69 C72 120.8(4) . . ?
C71 C70 C69 120.0(4) . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C66 120.4(4) . . ?
C70 C71 H71 119.8 . . ?
C66 C71 H71 119.8 . . ?
F26 C72 F25 106.0(4) . . ?
F26 C72 F27 105.8(4) . . ?
F25 C72 F27 106.7(4) . . ?
F26 C72 C69 113.1(4) . . ?
F25 C72 C69 112.9(4) . . ?
F27 C72 C69 111.8(4) . . ?
O10 C73 C74 111.8(4) . . ?
O10 C73 H73A 109.3 . . ?
C74 C73 H73A 109.3 . . ?
O10 C73 H73B 109.3 . . ?
C74 C73 H73B 109.3 . . ?
H73A C73 H73B 107.9 . . ?
C75 C74 C79 118.5(4) . . ?
C75 C74 C73 119.6(4) . . ?
C79 C74 C73 121.9(4) . . ?
C76 C75 C74 121.4(5) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C75 C76 C77 119.3(5) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
C78 C77 C76 120.7(4) . . ?
C78 C77 C80 119.9(4) . . ?
C76 C77 C80 119.3(4) . . ?
C77 C78 C79 119.5(4) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C78 C79 C74 120.5(4) . . ?
C78 C79 H79 119.8 . . ?
C74 C79 H79 119.8 . . ?
F28 C80 F30 106.2(4) . . ?
F28 C80 F29 105.9(4) . . ?
F30 C80 F29 105.5(4) . . ?
F28 C80 C77 112.9(4) . . ?
F30 C80 C77 112.9(4) . . ?
F29 C80 C77 112.8(4) . . ?
O11 C81 C82 111.0(4) . . ?
O11 C81 H81A 109.4 . . ?
C82 C81 H81A 109.4 . . ?
O11 C81 H81B 109.4 . . ?
C82 C81 H81B 109.4 . . ?
H81A C81 H81B 108.0 . . ?
C83 C82 C87 118.6(4) . . ?
C83 C82 C81 120.5(4) . . ?
C87 C82 C81 120.9(4) . . ?
C84 C83 C82 120.4(5) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 120.6(5) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
C86 C85 C84 119.0(5) . . ?
C86 C85 C88 121.1(5) . . ?
C84 C85 C88 119.8(5) . . ?
C87 C86 C85 120.3(5) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C86 C87 C82 121.0(5) . . ?
C86 C87 H87 119.5 . . ?
C82 C87 H87 119.5 . . ?
F32 C88 F31 105.5(4) . . ?
F32 C88 F33 106.3(5) . . ?
F31 C88 F33 104.8(4) . . ?
F32 C88 C85 114.1(5) . . ?
F31 C88 C85 113.8(5) . . ?
F33 C88 C85 111.7(4) . . ?
O12 C89 C90 111.7(4) . . ?
O12 C89 H89A 109.3 . . ?
C90 C89 H89A 109.3 . . ?
O12 C89 H89B 109.3 . . ?
C90 C89 H89B 109.3 . . ?
H89A C89 H89B 107.9 . . ?
C95 C90 C91 118.8(5) . . ?
C95 C90 C89 124.0(4) . . ?
C91 C90 C89 117.2(4) . . ?
C90 C91 C92 121.0(5) . . ?
C90 C91 H91 119.5 . . ?
C92 C91 H91 119.5 . . ?
C93 C92 C91 119.8(5) . . ?
C93 C92 H92 120.1 . . ?
C91 C92 H92 120.1 . . ?
C92 C93 C94 120.1(5) . . ?
C92 C93 C96 120.9(5) . . ?
C94 C93 C96 119.0(5) . . ?
C93 C94 C95 120.0(5) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C90 C95 C94 120.2(5) . . ?
C90 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
F36 C96 F35 105.5(5) . . ?
F36 C96 F34 106.4(5) . . ?
F35 C96 F34 105.0(5) . . ?
F36 C96 C93 113.3(5) . . ?
F35 C96 C93 113.2(5) . . ?
F34 C96 C93 112.8(5) . . ?
C112 F40 F42A 50.8(9) . . ?
C112 F42A F40 59.7(15) . . ?
B13 O13 C97 121.1(4) . . ?
B14 O14 C105 124.6(4) . . ?
B18 O15 C113 121.4(4) . . ?
B15 O16 C121 119.4(4) . . ?
B16 O17 C129 121.3(4) . . ?
B17 O18 C137 119.9(4) . . ?
O13 B13 B17 125.3(4) . . ?
O13 B13 B14 120.0(4) . . ?
B17 B13 B14 64.4(3) . . ?
O13 B13 B16 116.3(4) . 3_665 ?
B17 B13 B16 111.4(4) . 3_665 ?
B14 B13 B16 60.7(3) . 3_665 ?
O13 B13 B15 117.6(4) . 3_665 ?
B17 B13 B15 109.8(4) . 3_665 ?
B14 B13 B15 107.9(4) . 3_665 ?
B16 B13 B15 57.1(3) 3_665 3_665 ?
O13 B13 B18 125.7(4) . 3_665 ?
B17 B13 B18 61.1(3) . 3_665 ?
B14 B13 B18 110.4(4) . 3_665 ?
B16 B13 B18 104.6(3) 3_665 3_665 ?
B15 B13 B18 58.7(3) 3_665 3_665 ?
O14 B14 B18 118.0(4) . . ?
O14 B14 B13 126.8(4) . . ?
B18 B14 B13 110.8(4) . . ?
O14 B14 B16 127.7(4) . 3_665 ?
B18 B14 B16 62.3(3) . 3_665 ?
B13 B14 B16 60.7(3) . 3_665 ?
O14 B14 B17 120.6(4) . . ?
B18 B14 B17 108.2(4) . . ?
B13 B14 B17 57.0(3) . . ?
B16 B14 B17 105.7(4) 3_665 . ?
O14 B14 B15 115.9(4) . . ?
B18 B14 B15 59.0(3) . . ?
B13 B14 B15 106.4(4) . . ?
B16 B14 B15 107.2(4) 3_665 . ?
B17 B14 B15 60.4(3) . . ?
O16 B15 B16 121.5(4) . . ?
O16 B15 B18 122.9(4) . . ?
B16 B15 B18 110.0(4) . . ?
O16 B15 B13 125.4(4) . 3_665 ?
B16 B15 B13 61.3(3) . 3_665 ?
B18 B15 B13 61.3(3) . 3_665 ?
O16 B15 B14 121.4(4) . . ?
B16 B15 B14 107.0(4) . . ?
B18 B15 B14 56.4(3) . . ?
B13 B15 B14 105.1(3) 3_665 . ?
O16 B15 B17 120.6(4) . . ?
B16 B15 B17 59.1(3) . . ?
B18 B15 B17 105.3(3) . . ?
B13 B15 B17 106.5(3) 3_665 . ?
B14 B15 B17 59.4(3) . . ?
O17 B16 B15 127.5(4) . . ?
O17 B16 B17 122.3(4) . . ?
B15 B16 B17 64.8(3) . . ?
O17 B16 B14 114.8(4) . 3_665 ?
B15 B16 B14 109.9(4) . 3_665 ?
B17 B16 B14 107.4(3) . 3_665 ?
O17 B16 B13 123.9(4) . 3_665 ?
B15 B16 B13 61.6(3) . 3_665 ?
B17 B16 B13 111.0(3) . 3_665 ?
B14 B16 B13 58.6(3) 3_665 3_665 ?
O17 B16 B18 115.2(4) . 3_665 ?
B15 B16 B18 111.6(4) . 3_665 ?
B17 B16 B18 60.2(3) . 3_665 ?
B14 B16 B18 57.0(3) 3_665 3_665 ?
B13 B16 B18 104.9(3) 3_665 3_665 ?
O18 B17 B13 119.2(4) . . ?
O18 B17 B16 124.9(4) . . ?
B13 B17 B16 110.1(4) . . ?
O18 B17 B18 124.3(4) . 3_665 ?
B13 B17 B18 62.1(3) . 3_665 ?
B16 B17 B18 61.1(3) . 3_665 ?
O18 B17 B14 120.1(4) . . ?
B13 B17 B14 58.6(3) . . ?
B16 B17 B14 105.2(3) . . ?
B18 B17 B14 106.8(3) 3_665 . ?
O18 B17 B15 122.7(4) . . ?
B13 B17 B15 107.6(3) . . ?
B16 B17 B15 56.0(3) . . ?
B18 B17 B15 105.4(3) 3_665 . ?
B14 B17 B15 60.2(3) . . ?
O15 B18 B14 127.4(4) . . ?
O15 B18 B15 123.2(4) . . ?
B14 B18 B15 64.6(3) . . ?
O15 B18 B17 115.0(4) . 3_665 ?
B14 B18 B17 109.1(4) . 3_665 ?
B15 B18 B17 107.3(3) . 3_665 ?
O15 B18 B16 123.5(4) . 3_665 ?
B14 B18 B16 60.7(3) . 3_665 ?
B15 B18 B16 110.3(4) . 3_665 ?
B17 B18 B16 58.7(3) 3_665 3_665 ?
O15 B18 B13 117.0(4) . 3_665 ?
B14 B18 B13 110.4(4) . 3_665 ?
B15 B18 B13 60.0(3) . 3_665 ?
B17 B18 B13 56.8(3) 3_665 3_665 ?
B16 B18 B13 104.1(3) 3_665 3_665 ?
O13 C97 C98 111.0(4) . . ?
O13 C97 H97A 109.4 . . ?
C98 C97 H97A 109.4 . . ?
O13 C97 H97B 109.4 . . ?
C98 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
C103 C98 C99 118.2(5) . . ?
C103 C98 C97 121.2(4) . . ?
C99 C98 C97 120.6(5) . . ?
C100 C99 C98 120.5(5) . . ?
C100 C99 H99 119.8 . . ?
C98 C99 H99 119.8 . . ?
C101 C100 C99 120.3(5) . . ?
C101 C100 H100 119.8 . . ?
C99 C100 H100 119.8 . . ?
C100 C101 C102 119.7(5) . . ?
C100 C101 C104 120.9(5) . . ?
C102 C101 C104 119.2(5) . . ?
C103 C102 C101 119.4(5) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C102 C103 C98 121.8(5) . . ?
C102 C103 H103 119.1 . . ?
C98 C103 H103 119.1 . . ?
F38 C104 F39 106.4(4) . . ?
F38 C104 F37 104.9(5) . . ?
F39 C104 F37 105.3(4) . . ?
F38 C104 C101 112.5(5) . . ?
F39 C104 C101 113.5(4) . . ?
F37 C104 C101 113.6(5) . . ?
O14 C105 C106 109.1(4) . . ?
O14 C105 H10A 109.9 . . ?
C106 C105 H10A 109.9 . . ?
O14 C105 H10B 109.9 . . ?
C106 C105 H10B 109.9 . . ?
H10A C105 H10B 108.3 . . ?
C107 C106 C111 118.9(5) . . ?
C107 C106 C105 123.2(4) . . ?
C111 C106 C105 117.9(4) . . ?
C106 C107 C108 119.9(5) . . ?
C106 C107 H107 120.1 . . ?
C108 C107 H107 120.1 . . ?
C109 C108 C107 120.5(5) . . ?
C109 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
C108 C109 C110 119.9(5) . . ?
C108 C109 C112 122.5(6) . . ?
C110 C109 C112 117.6(6) . . ?
C109 C110 C111 120.0(5) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 C106 120.8(5) . . ?
C110 C111 H111 119.6 . . ?
C106 C111 H111 119.6 . . ?
F42A C112 F41 132.3(14) . . ?
F42A C112 F40 69.4(17) . . ?
F41 C112 F40 105.1(5) . . ?
F41 C112 F42 102.8(6) . . ?
F40 C112 F42 110.9(6) . . ?
F42A C112 C109 112.2(12) . . ?
F41 C112 C109 113.3(5) . . ?
F40 C112 C109 112.2(6) . . ?
F42 C112 C109 112.0(5) . . ?
O15 C113 C114 111.2(4) . . ?
O15 C113 H11A 109.4 . . ?
C114 C113 H11A 109.4 . . ?
O15 C113 H11B 109.4 . . ?
C114 C113 H11B 109.4 . . ?
H11A C113 H11B 108.0 . . ?
C119 C114 C115 118.9(4) . . ?
C119 C114 C113 122.6(4) . . ?
C115 C114 C113 118.5(4) . . ?
C116 C115 C114 120.6(5) . . ?
C116 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
C115 C116 C117 120.0(5) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C118 C117 C116 119.8(5) . . ?
C118 C117 C120 121.0(5) . . ?
C116 C117 C120 119.3(5) . . ?
C117 C118 C119 120.2(5) . . ?
C117 C118 H118 119.9 . . ?
C119 C118 H118 119.9 . . ?
C114 C119 C118 120.5(5) . . ?
C114 C119 H119 119.8 . . ?
C118 C119 H119 119.8 . . ?
F45 C120 F43 106.3(4) . . ?
F45 C120 F44 106.8(4) . . ?
F43 C120 F44 105.9(4) . . ?
F45 C120 C117 112.3(4) . . ?
F43 C120 C117 112.2(4) . . ?
F44 C120 C117 112.8(4) . . ?
O16 C121 C122 113.0(4) . . ?
O16 C121 H12A 109.0 . . ?
C122 C121 H12A 109.0 . . ?
O16 C121 H12B 109.0 . . ?
C122 C121 H12B 109.0 . . ?
H12A C121 H12B 107.8 . . ?
C123 C122 C127 118.8(5) . . ?
C123 C122 C121 117.6(4) . . ?
C127 C122 C121 123.5(4) . . ?
C122 C123 C124 121.5(5) . . ?
C122 C123 H123 119.3 . . ?
C124 C123 H123 119.3 . . ?
C123 C124 C125 119.6(5) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 H124 120.2 . . ?
C126 C125 C124 119.2(5) . . ?
C126 C125 C128 120.4(5) . . ?
C124 C125 C128 120.4(5) . . ?
C125 C126 C127 121.1(5) . . ?
C125 C126 H126 119.5 . . ?
C127 C126 H126 119.5 . . ?
C126 C127 C122 119.8(5) . . ?
C126 C127 H127 120.1 . . ?
C122 C127 H127 120.1 . . ?
F46 C128 F47 107.6(5) . . ?
F46 C128 F48 106.0(5) . . ?
F47 C128 F48 104.4(4) . . ?
F46 C128 C125 113.7(5) . . ?
F47 C128 C125 112.3(4) . . ?
F48 C128 C125 112.1(5) . . ?
O17 C129 C130 108.8(4) . . ?
O17 C129 H12C 109.9 . . ?
C130 C129 H12C 109.9 . . ?
O17 C129 H12D 109.9 . . ?
C130 C129 H12D 109.9 . . ?
H12C C129 H12D 108.3 . . ?
C135 C130 C131 118.5(4) . . ?
C135 C130 C129 120.8(4) . . ?
C131 C130 C129 120.7(4) . . ?
C132 C131 C130 121.2(4) . . ?
C132 C131 H131 119.4 . . ?
C130 C131 H131 119.4 . . ?
C131 C132 C133 119.5(5) . . ?
C131 C132 H132 120.2 . . ?
C133 C132 H132 120.2 . . ?
C134 C133 C132 119.7(4) . . ?
C134 C133 C136 120.9(4) . . ?
C132 C133 C136 119.3(4) . . ?
C133 C134 C135 120.2(4) . . ?
C133 C134 H134 119.9 . . ?
C135 C134 H134 119.9 . . ?
C130 C135 C134 120.8(4) . . ?
C130 C135 H135 119.6 . . ?
C134 C135 H135 119.6 . . ?
F49 C136 F50 107.1(4) . . ?
F49 C136 F51 106.6(4) . . ?
F50 C136 F51 106.4(4) . . ?
F49 C136 C133 113.4(4) . . ?
F50 C136 C133 111.4(4) . . ?
F51 C136 C133 111.4(4) . . ?
O18 C137 C138 111.6(4) . . ?
O18 C137 H13A 109.3 . . ?
C138 C137 H13A 109.3 . . ?
O18 C137 H13B 109.3 . . ?
C138 C137 H13B 109.3 . . ?
H13A C137 H13B 108.0 . . ?
C143 C138 C139 118.7(4) . . ?
C143 C138 C137 124.2(4) . . ?
C139 C138 C137 117.1(4) . . ?
C140 C139 C138 120.5(5) . . ?
C140 C139 H139 119.8 . . ?
C138 C139 H139 119.8 . . ?
C139 C140 C141 120.4(5) . . ?
C139 C140 H140 119.8 . . ?
C141 C140 H140 119.8 . . ?
C140 C141 C142 119.9(5) . . ?
C140 C141 C144 118.4(5) . . ?
C142 C141 C144 121.6(5) . . ?
C141 C142 C143 119.4(5) . . ?
C141 C142 H142 120.3 . . ?
C143 C142 H142 120.3 . . ?
C138 C143 C142 121.2(5) . . ?
C138 C143 H143 119.4 . . ?
C142 C143 H143 119.4 . . ?
F53 C144 F54 105.6(4) . . ?
F53 C144 F52 105.8(5) . . ?
F54 C144 F52 105.9(4) . . ?
F53 C144 C141 113.4(4) . . ?
F54 C144 C141 113.1(5) . . ?
F52 C144 C141 112.4(5) . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.064

_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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1438968'
_audit_update_record             
;
2015-11-25 deposited with the CCDC.
2016-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H60 B12 F72 O12, C16 H36 N'
_chemical_formula_sum            'C124 H96 B12 F72 N O12'
_chemical_formula_weight         3289.73

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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+1/2'

_cell_length_a                   13.9085(3)
_cell_length_b                   38.6574(7)
_cell_length_c                   25.4370(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.1607(10)
_cell_angle_gamma                90
_cell_volume                     13569.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      70.36

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             6604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.515
_shelx_estimated_absorpt_T_min   0.752
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'

_exptl_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            124864
_diffrn_reflns_av_unetI/netI     0.1302
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.090
_diffrn_reflns_theta_max         71.508
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             48036
_reflns_number_gt                40722
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.999

_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 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1641P)²+3.4272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.06(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         48036
_refine_ls_number_parameters     4384
_refine_ls_number_restraints     16471
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2551
_refine_ls_wR_factor_gt          0.2408
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.009
_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 -0.0097(4) 0.45660(13) 0.2860(2) 0.0505(11) Uani 1 1 d . . . . .
O2 O 0.0675(4) 0.41729(13) 0.18190(19) 0.0477(11) Uani 1 1 d . . . . .
O3 O 0.1945(4) 0.34877(15) 0.2249(2) 0.0517(11) Uani 1 1 d . . . . .
O4 O 0.2024(4) 0.42567(15) 0.2945(2) 0.0522(11) Uani 1 1 d . . . . .
O5 O 0.0748(4) 0.41159(15) 0.3926(2) 0.0519(12) Uani 1 1 d . . . . .
O6 O -0.1511(4) 0.40379(14) 0.3387(2) 0.0514(11) Uani 1 1 d . . . . .
O7 O -0.1583(4) 0.40685(15) 0.2099(2) 0.0493(11) Uani 1 1 d . . . . .
O8 O -0.0328(4) 0.34104(13) 0.17149(18) 0.0469(11) Uani 1 1 d . . . . .
O9 O 0.0521(5) 0.29594(14) 0.2775(2) 0.0533(12) Uani 1 1 d . . . . .
O10 O -0.0242(4) 0.33527(14) 0.3814(2) 0.0504(11) Uani 1 1 d . . . . .
O11 O -0.1594(4) 0.32720(14) 0.2692(2) 0.0541(12) Uani 1 1 d . . . . .
O12 O 0.2006(4) 0.34585(15) 0.3540(2) 0.0500(11) Uani 1 1 d . . . . .
B1 B -0.0752(6) 0.3931(2) 0.2409(3) 0.0426(15) Uani 1 1 d . . . . .
B2 B -0.0757(6) 0.3914(2) 0.3104(3) 0.0449(16) Uani 1 1 d . . . . .
B3 B 0.0497(6) 0.3975(2) 0.3416(3) 0.0428(15) Uani 1 1 d . . . . .
B4 B 0.1262(6) 0.4014(2) 0.2883(3) 0.0459(16) Uani 1 1 d . . . . .
B5 B 0.0467(6) 0.39757(19) 0.2255(3) 0.0429(15) Uani 1 1 d . . . . .
B6 B -0.0073(6) 0.3551(2) 0.2226(3) 0.0412(14) Uani 1 1 d . . . . .
B7 B -0.0824(6) 0.3509(2) 0.2746(3) 0.0466(16) Uani 1 1 d . . . . .
B8 B -0.0049(6) 0.3552(2) 0.3374(3) 0.0421(14) Uani 1 1 d . . . . .
B9 B 0.1174(6) 0.3609(2) 0.2527(3) 0.0429(15) Uani 1 1 d . . . . .
B10 B 0.0073(7) 0.4202(2) 0.2812(3) 0.0459(16) Uani 1 1 d . . . . .
B11 B 0.0370(6) 0.3326(2) 0.2818(3) 0.0428(15) Uani 1 1 d . . . . .
B12 B 0.1187(6) 0.3596(2) 0.3232(3) 0.0444(15) Uani 1 1 d . . . . .
C8 C -0.1255(9) 0.5968(2) 0.1839(4) 0.083(3) Uani 1 1 d D U . . .
F1 F -0.0594(8) 0.62148(17) 0.1946(3) 0.119(3) Uani 1 1 d D U . . .
F2 F -0.2113(8) 0.6125(2) 0.1839(4) 0.131(4) Uani 1 1 d D U . . .
F3 F -0.1198(7) 0.58554(17) 0.1362(3) 0.093(2) Uani 1 1 d D U . . .
C9 C -0.1611(9) 0.5551(3) 0.3660(4) 0.079(3) Uani 1 1 d D U . . .
F4 F -0.1937(9) 0.5869(2) 0.3731(3) 0.094(3) Uani 0.781(9) 1 d D U P A 1
F5 F -0.0853(7) 0.5537(3) 0.4047(3) 0.108(2) Uani 1 1 d D U . B 1
F6 F -0.2240(12) 0.5323(3) 0.3771(6) 0.115(4) Uani 0.781(9) 1 d D U P A 1
F4A F -0.269(3) 0.5534(12) 0.3526(16) 0.105(10) Uani 0.219(9) 1 d D U P A 2
F6A F -0.160(4) 0.5217(11) 0.3943(14) 0.105(10) Uani 0.219(9) 1 d D U P A 2
C17 C 0.3077(7) 0.5067(3) 0.1381(4) 0.074(2) Uani 1 1 d D U . . .
F7 F 0.3576(5) 0.49756(19) 0.1852(3) 0.0850(17) Uani 1 1 d D U . . .
F8 F 0.2408(6) 0.52896(16) 0.1514(3) 0.093(2) Uani 1 1 d D U . . .
F9 F 0.3706(7) 0.5226(2) 0.1114(4) 0.111(3) Uani 1 1 d D U . . .
C18 C 0.2351(9) 0.4358(4) -0.0269(4) 0.100(4) Uani 1 1 d D U . . .
F10 F 0.3063(7) 0.4513(4) -0.0462(3) 0.092(3) Uani 0.781(9) 1 d D U P A 1
F11 F 0.1521(10) 0.4427(5) -0.0560(5) 0.137(6) Uani 0.781(9) 1 d D U P A 1
F12 F 0.2534(15) 0.4017(4) -0.0369(5) 0.145(5) Uani 0.781(9) 1 d D U P A 1
F10A F 0.163(3) 0.4252(12) -0.0549(17) 0.092(3) Uani 0.219(9) 1 d D U P A 2
F11A F 0.307(3) 0.4188(13) -0.0307(12) 0.111(8) Uani 0.219(9) 1 d D U P A 2
F12A F 0.252(4) 0.4711(11) -0.0487(14) 0.124(10) Uani 0.219(9) 1 d D U P A 2
C26 C 0.3287(6) 0.3184(2) 0.0593(3) 0.0563(17) Uani 1 1 d D U . . .
F13 F 0.2343(4) 0.32250(16) 0.0448(2) 0.0638(12) Uani 1 1 d D U . . .
F14 F 0.3681(4) 0.35006(17) 0.0523(2) 0.0719(14) Uani 1 1 d D U . . .
F15 F 0.3637(5) 0.29714(19) 0.0253(2) 0.0787(16) Uani 1 1 d D U . . .
C27 C 0.5368(6) 0.2522(2) 0.2013(3) 0.0591(17) Uani 1 1 d D U . . .
F16 F 0.5891(4) 0.26373(16) 0.2456(2) 0.0718(14) Uani 1 1 d D U . . .
F17 F 0.5065(5) 0.22059(15) 0.2121(4) 0.0876(19) Uani 1 1 d D U . . .
F18 F 0.5980(4) 0.24949(18) 0.1658(2) 0.0722(14) Uani 1 1 d D U . . .
C35 C 0.5602(7) 0.3475(3) 0.3925(4) 0.072(2) Uani 1 1 d D U . . .
F19 F 0.5411(7) 0.3237(2) 0.3552(4) 0.112(3) Uani 1 1 d D U . . .
F20 F 0.6454(5) 0.36085(18) 0.3865(4) 0.091(2) Uani 1 1 d D U . . .
F21 F 0.5714(7) 0.3298(3) 0.4378(4) 0.111(3) Uani 1 1 d D U . . .
C36 C 0.3712(7) 0.4328(3) 0.4849(4) 0.072(2) Uani 1 1 d D U . . .
F22 F 0.3125(7) 0.4603(2) 0.4757(3) 0.102(2) Uani 1 1 d D U . . .
F23 F 0.3260(5) 0.4114(2) 0.5138(3) 0.0882(19) Uani 1 1 d D U . . .
F24 F 0.4497(5) 0.4441(2) 0.5142(3) 0.091(2) Uani 1 1 d D U . . .
C44 C -0.0544(7) 0.5141(2) 0.5536(3) 0.0622(19) Uani 1 1 d D U . . .
F25 F -0.0329(6) 0.54334(16) 0.5303(3) 0.0816(17) Uani 1 1 d D U . . .
F26 F -0.0325(7) 0.5200(2) 0.6058(2) 0.091(2) Uani 1 1 d D U . . .
F27 F -0.1495(5) 0.5109(2) 0.5443(4) 0.107(3) Uani 1 1 d D U . . .
C45 C 0.1136(7) 0.4011(3) 0.5892(3) 0.0642(19) Uani 1 1 d D U . . .
F28 F 0.0603(6) 0.37234(17) 0.5816(3) 0.0904(19) Uani 1 1 d D U . . .
F29 F 0.2034(6) 0.3927(3) 0.5859(3) 0.106(3) Uani 1 1 d D U . . .
F30 F 0.1116(5) 0.40932(18) 0.6402(2) 0.0784(16) Uani 1 1 d D U . . .
C53 C -0.2829(6) 0.4357(2) 0.5039(3) 0.0603(19) Uani 1 1 d D U . . .
F31 F -0.3163(6) 0.40344(19) 0.5115(3) 0.0843(17) Uani 1 1 d D U . . .
F32 F -0.1883(4) 0.43442(18) 0.5190(2) 0.0693(13) Uani 1 1 d D U . . .
F33 F -0.3229(5) 0.4551(2) 0.5384(3) 0.089(2) Uani 1 1 d D U . . .
C54 C -0.4952(6) 0.4987(2) 0.3615(4) 0.0627(19) Uani 1 1 d D U . . .
F34 F -0.4662(5) 0.53062(15) 0.3508(4) 0.089(2) Uani 1 1 d D U . . .
F35 F -0.5577(5) 0.5019(2) 0.3975(3) 0.0832(17) Uani 1 1 d D U . . .
F36 F -0.5470(4) 0.48746(17) 0.3167(2) 0.0739(14) Uani 1 1 d D U . . .
C62 C -0.4353(7) 0.4511(3) 0.0201(4) 0.075(2) Uani 1 1 d D U . . .
F37 F -0.3813(6) 0.4514(2) -0.0203(3) 0.093(2) Uani 1 1 d D U . . .
F38 F -0.4802(6) 0.4204(2) 0.0163(3) 0.101(3) Uani 1 1 d D U . . .
F39 F -0.5014(5) 0.4757(2) 0.0089(3) 0.0862(18) Uani 1 1 d D U . . .
C63 C -0.3569(8) 0.5162(2) 0.1896(5) 0.077(2) Uani 1 1 d D U . . .
F40 F -0.3294(8) 0.54638(19) 0.1696(4) 0.107(2) Uani 1 1 d D U . . .
F41 F -0.4480(6) 0.5176(3) 0.1971(5) 0.129(4) Uani 1 1 d D U . . .
F42 F -0.3066(5) 0.51444(16) 0.2367(3) 0.0755(14) Uani 1 1 d D U . . .
C71 C -0.0834(7) 0.3564(2) -0.0242(3) 0.0618(19) Uani 1 1 d D U . . .
F43 F -0.1106(6) 0.34629(17) -0.0736(2) 0.0787(16) Uani 1 1 d D U . . .
F44 F -0.1583(6) 0.3716(2) -0.0063(3) 0.093(2) Uani 1 1 d D U . . .
F45 F -0.0195(6) 0.38171(16) -0.0260(3) 0.0796(16) Uani 1 1 d D U . . .
C72 C 0.0959(7) 0.2444(2) 0.0007(3) 0.066(2) Uani 1 1 d D U . . .
F46 F 0.0611(7) 0.23682(18) -0.0477(3) 0.094(2) Uani 1 1 d D U . . .
F47 F 0.0879(6) 0.21490(15) 0.0282(3) 0.0810(17) Uani 1 1 d D U . . .
F48 F 0.1892(6) 0.2499(2) 0.0034(4) 0.105(3) Uani 1 1 d D U . . .
C80 C 0.2117(9) 0.1969(2) 0.2017(4) 0.079(3) Uani 1 1 d D U . . .
F49 F 0.2683(10) 0.2212(3) 0.1893(4) 0.140(4) Uani 1 1 d D U . . .
F50 F 0.1377(9) 0.1992(3) 0.1607(3) 0.127(3) Uani 1 1 d D U . . .
F51 F 0.2459(8) 0.16602(19) 0.1956(4) 0.105(3) Uani 1 1 d D U . . .
C81 C 0.1359(9) 0.1527(2) 0.3773(4) 0.084(3) Uani 1 1 d D U . . .
F52 F 0.1427(10) 0.1629(2) 0.4253(3) 0.124(4) Uani 1 1 d D U . . .
F53 F 0.0515(9) 0.1359(3) 0.3661(4) 0.134(3) Uani 1 1 d D U . . .
F54 F 0.2023(9) 0.1292(2) 0.3723(4) 0.124(3) Uani 1 1 d D U . . .
C89 C -0.2542(6) 0.2392(2) 0.4051(3) 0.0604(18) Uani 1 1 d D U . . .
F55 F -0.3178(4) 0.24887(18) 0.3640(2) 0.0758(14) Uani 1 1 d D U . . .
F56 F -0.1822(4) 0.22314(15) 0.3828(2) 0.0690(12) Uani 1 1 d D U . . .
F57 F -0.2951(6) 0.21473(18) 0.4318(2) 0.0850(18) Uani 1 1 d D U . . .
C90 C -0.2006(9) 0.2988(3) 0.5818(4) 0.082(3) Uani 1 1 d D U . . .
F58 F -0.1921(12) 0.3297(2) 0.6023(4) 0.101(4) Uani 0.781(9) 1 d D U P A 1
F59 F -0.2858(9) 0.2870(3) 0.5912(4) 0.105(3) Uani 0.781(9) 1 d D U P A 1
F60 F -0.1362(12) 0.2792(4) 0.6106(4) 0.119(4) Uani 0.781(9) 1 d D U P A 1
F58A F -0.221(4) 0.2702(8) 0.5994(10) 0.094(8) Uani 0.219(9) 1 d D U P A 2
F59A F -0.114(3) 0.3080(12) 0.6089(9) 0.102(8) Uani 0.219(9) 1 d D U P A 2
F60A F -0.262(3) 0.3225(11) 0.5921(15) 0.105(8) Uani 0.219(9) 1 d D U P A 2
C98 C -0.3330(7) 0.3211(2) 0.0800(4) 0.0634(19) Uani 1 1 d D U . . .
F61 F -0.2773(8) 0.2922(2) 0.0886(3) 0.082(2) Uani 0.781(9) 1 d D U P A 1
F62 F -0.2871(6) 0.3420(2) 0.0500(3) 0.092(2) Uani 1 1 d D U . C 1
F63 F -0.4132(9) 0.3120(4) 0.0489(7) 0.075(4) Uani 0.781(9) 1 d D U P A 1
F61A F -0.412(3) 0.2999(14) 0.055(2) 0.075(12) Uani 0.219(9) 1 d D U P A 2
F63A F -0.262(3) 0.3059(12) 0.065(2) 0.106(11) Uani 0.219(9) 1 d D U P A 2
C99 C -0.5236(7) 0.4040(2) 0.1746(4) 0.0614(18) Uani 1 1 d D U . . .
F64 F -0.6052(5) 0.39002(16) 0.1869(3) 0.0816(17) Uani 1 1 d D U . . .
F65 F -0.5027(6) 0.42913(17) 0.2094(3) 0.094(2) Uani 1 1 d D U . . .
F66 F -0.5452(6) 0.4193(2) 0.1284(3) 0.090(2) Uani 1 1 d D U . . .
C107 C 0.4052(8) 0.2404(3) 0.3955(5) 0.087(3) Uani 1 1 d D U . . .
F67 F 0.4968(8) 0.2319(3) 0.4131(7) 0.136(5) Uani 0.781(9) 1 d D U P A 1
F68 F 0.3600(8) 0.2109(3) 0.3976(5) 0.101(3) Uani 0.781(9) 1 d D U P A 1
F69 F 0.4021(16) 0.2492(4) 0.3456(6) 0.142(6) Uani 0.781(9) 1 d D U P A 1
F67A F 0.337(3) 0.2365(10) 0.3358(16) 0.095(8) Uani 0.219(9) 1 d D U P A 2
F68A F 0.464(3) 0.2595(9) 0.3604(17) 0.093(8) Uani 0.219(9) 1 d D U P A 2
F69A F 0.443(3) 0.2080(9) 0.382(2) 0.127(11) Uani 0.219(9) 1 d D U P A 2
C108 C 0.3826(11) 0.2913(3) 0.5703(5) 0.104(4) Uani 1 1 d D U . . .
F70 F 0.3550(12) 0.3180(4) 0.5974(7) 0.110(5) Uani 0.781(9) 1 d D U P A 1
F71 F 0.3519(13) 0.2620(3) 0.5898(5) 0.119(5) Uani 0.781(9) 1 d D U P A 1
F72 F 0.4805(10) 0.2892(4) 0.5843(6) 0.130(5) Uani 0.781(9) 1 d D U P A 1
F70A F 0.439(2) 0.2808(6) 0.5989(12) 0.076(6) Uani 0.219(9) 1 d D U P A 2
F71A F 0.292(3) 0.2650(8) 0.5902(12) 0.082(7) Uani 0.219(9) 1 d D U P A 2
F72A F 0.322(4) 0.3179(9) 0.592(2) 0.090(9) Uani 0.219(9) 1 d D U P A 2
C1 C -0.0073(6) 0.47819(19) 0.2414(3) 0.0496(15) Uani 1 1 d . . . . .
H1A H -0.0435 0.4674 0.2096 0.060 Uiso 1 1 calc R U . . .
H1B H 0.0604 0.4821 0.2346 0.060 Uiso 1 1 calc R U . . .
C2 C -0.0543(6) 0.51224(18) 0.2540(3) 0.0505(16) Uani 1 1 d . . . . .
C3 C -0.0837(6) 0.5186(2) 0.3030(3) 0.0540(16) Uani 1 1 d . . . . .
H3 H -0.0722 0.5018 0.3302 0.065 Uiso 1 1 calc R U . . .
C4 C -0.1303(7) 0.5496(2) 0.3132(4) 0.0603(19) Uani 1 1 d . . . . .
C5 C -0.1453(7) 0.5748(2) 0.2734(4) 0.0573(18) Uani 1 1 d . . . . .
H5 H -0.1775 0.5958 0.2797 0.069 Uiso 1 1 calc R U . . .
C6 C -0.1134(8) 0.5691(2) 0.2253(4) 0.066(2) Uani 1 1 d D . . . .
C7 C -0.0673(7) 0.5379(2) 0.2153(3) 0.0570(18) Uani 1 1 d . . . . .
H7 H -0.0450 0.5342 0.1819 0.068 Uiso 1 1 calc R U . . .
C10 C 0.1018(7) 0.40132(19) 0.1369(3) 0.0543(18) Uani 1 1 d . . . . .
H10A H 0.0458 0.3937 0.1117 0.065 Uiso 1 1 calc R U . . .
H10B H 0.1406 0.3806 0.1486 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1624(6) 0.4258(2) 0.1098(3) 0.0478(15) Uani 1 1 d . . . . .
C12 C 0.1733(7) 0.4201(3) 0.0563(3) 0.0576(18) Uani 1 1 d . . . . .
H12 H 0.1429 0.4008 0.0381 0.069 Uiso 1 1 calc R U . . .
C13 C 0.2279(7) 0.4425(3) 0.0306(3) 0.061(2) Uani 1 1 d . . . . .
C14 C 0.2712(8) 0.4709(3) 0.0565(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.3071 0.4867 0.0380 0.080 Uiso 1 1 calc R U . . .
C15 C 0.2625(7) 0.4764(2) 0.1085(4) 0.0597(19) Uani 1 1 d . . . . .
C16 C 0.2056(6) 0.4541(2) 0.1360(3) 0.0509(16) Uani 1 1 d . . . . .
H16 H 0.1973 0.4585 0.1719 0.061 Uiso 1 1 calc R U . . .
C19 C 0.2610(6) 0.32386(19) 0.2478(3) 0.0459(14) Uani 1 1 d . . . . .
H19A H 0.2257 0.3045 0.2622 0.055 Uiso 1 1 calc R U . . .
H19B H 0.3043 0.3344 0.2773 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3203(6) 0.31040(19) 0.2064(3) 0.0478(15) Uani 1 1 d . . . . .
C21 C 0.2964(5) 0.31925(19) 0.1538(3) 0.0462(14) Uani 1 1 d . . . . .
H21 H 0.2426 0.3339 0.1432 0.055 Uiso 1 1 calc R U . . .
C22 C 0.3532(6) 0.3062(2) 0.1159(3) 0.0524(16) Uani 1 1 d . . . . .
C23 C 0.4313(6) 0.2850(2) 0.1305(3) 0.0495(15) Uani 1 1 d . . . . .
H23 H 0.4695 0.2767 0.1047 0.059 Uiso 1 1 calc R U . . .
C24 C 0.4538(6) 0.27580(19) 0.1844(3) 0.0502(15) Uani 1 1 d . . . . .
C25 C 0.3983(6) 0.28904(18) 0.2220(3) 0.0473(14) Uani 1 1 d . . . . .
H25 H 0.4143 0.2833 0.2584 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2996(7) 0.4157(2) 0.2879(3) 0.0564(18) Uani 1 1 d . . . . .
H28A H 0.3314 0.4349 0.2709 0.068 Uiso 1 1 calc R U . . .
H28B H 0.2977 0.3954 0.2642 0.068 Uiso 1 1 calc R U . . .
C29 C 0.3577(6) 0.4071(2) 0.3394(4) 0.0585(18) Uani 1 1 d . . . . .
C30 C 0.4308(6) 0.3824(2) 0.3430(4) 0.0580(18) Uani 1 1 d . . . . .
H30 H 0.4451 0.3710 0.3118 0.070 Uiso 1 1 calc R U . . .
C31 C 0.4826(7) 0.3741(2) 0.3909(4) 0.0609(19) Uani 1 1 d . . . . .
C32 C 0.4669(7) 0.3905(3) 0.4376(4) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.5039 0.3850 0.4704 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3931(6) 0.4158(2) 0.4339(3) 0.0583(18) Uani 1 1 d . . . . .
C34 C 0.3384(6) 0.4240(3) 0.3856(4) 0.0593(19) Uani 1 1 d . . . . .
H34 H 0.2884 0.4409 0.3842 0.071 Uiso 1 1 calc R U . . .
C37 C 0.0440(7) 0.4454(2) 0.4036(3) 0.0535(17) Uani 1 1 d . . . . .
H37A H -0.0218 0.4494 0.3849 0.064 Uiso 1 1 calc R U . . .
H37B H 0.0884 0.4625 0.3907 0.064 Uiso 1 1 calc R U . . .
C38 C 0.0428(6) 0.4501(2) 0.4626(3) 0.0472(14) Uani 1 1 d . . . . .
C39 C 0.0795(6) 0.4244(2) 0.4978(3) 0.0505(15) Uani 1 1 d . . . . .
H39 H 0.1067 0.4039 0.4853 0.061 Uiso 1 1 calc R U . . .
C40 C 0.0755(6) 0.4294(2) 0.5521(3) 0.0553(17) Uani 1 1 d . . . . .
C41 C 0.0344(6) 0.4586(3) 0.5705(3) 0.0571(18) Uani 1 1 d . . . . .
H41 H 0.0314 0.4615 0.6073 0.069 Uiso 1 1 calc R U . . .
C42 C -0.0018(6) 0.4834(2) 0.5356(3) 0.0545(17) Uani 1 1 d . . . . .
C43 C 0.0013(6) 0.4790(2) 0.4814(3) 0.0501(15) Uani 1 1 d . . . . .
H43 H -0.0257 0.4962 0.4573 0.060 Uiso 1 1 calc R U . . .
C46 C -0.2162(6) 0.42958(19) 0.3155(3) 0.0474(15) Uani 1 1 d . . . . .
H46A H -0.2589 0.4197 0.2852 0.057 Uiso 1 1 calc R U . . .
H46B H -0.1794 0.4490 0.3024 0.057 Uiso 1 1 calc R U . . .
C47 C -0.2762(5) 0.44238(19) 0.3569(3) 0.0478(15) Uani 1 1 d . . . . .
C48 C -0.2501(6) 0.4342(2) 0.4103(3) 0.0475(14) Uani 1 1 d . . . . .
H48 H -0.1947 0.4204 0.4211 0.057 Uiso 1 1 calc R U . . .
C49 C -0.3077(6) 0.4470(2) 0.4478(3) 0.0516(16) Uani 1 1 d . . . . .
C50 C -0.3884(6) 0.4677(2) 0.4325(4) 0.0562(17) Uani 1 1 d . . . . .
H50 H -0.4265 0.4765 0.4579 0.067 Uiso 1 1 calc R U . . .
C51 C -0.4113(6) 0.4751(2) 0.3792(4) 0.0526(16) Uani 1 1 d . . . . .
C52 C -0.3568(6) 0.4632(2) 0.3424(3) 0.0507(15) Uani 1 1 d . . . . .
H52 H -0.3739 0.4691 0.3062 0.061 Uiso 1 1 calc R U . . .
C55 C -0.1663(6) 0.40951(19) 0.1545(3) 0.0474(15) Uani 1 1 d . . . . .
H55A H -0.1820 0.3867 0.1381 0.057 Uiso 1 1 calc R U . . .
H55B H -0.1043 0.4176 0.1435 0.057 Uiso 1 1 calc R U . . .
C56 C -0.2473(6) 0.4355(2) 0.1371(3) 0.0515(16) Uani 1 1 d . . . . .
C57 C -0.2667(6) 0.4625(2) 0.1697(4) 0.0556(17) Uani 1 1 d . . . . .
H57 H -0.2301 0.4648 0.2036 0.067 Uiso 1 1 calc R U . . .
C58 C -0.3385(7) 0.4862(2) 0.1537(4) 0.0610(19) Uani 1 1 d . . . . .
C59 C -0.3947(7) 0.4835(3) 0.1045(4) 0.066(2) Uani 1 1 d . . . . .
H59 H -0.4447 0.4996 0.0936 0.079 Uiso 1 1 calc R U . . .
C60 C -0.3751(7) 0.4567(3) 0.0728(4) 0.064(2) Uani 1 1 d . . . . .
C61 C -0.3006(7) 0.4319(2) 0.0869(3) 0.060(2) Uani 1 1 d . . . . .
H61 H -0.2878 0.4139 0.0634 0.072 Uiso 1 1 calc R U . . .
C64 C 0.0002(7) 0.30747(18) 0.1582(3) 0.0493(16) Uani 1 1 d . . . . .
H64A H -0.0425 0.2895 0.1705 0.059 Uiso 1 1 calc R U . . .
H64B H 0.0668 0.3036 0.1759 0.059 Uiso 1 1 calc R U . . .
C65 C -0.0011(6) 0.30497(18) 0.0995(3) 0.0447(14) Uani 1 1 d . . . . .
C66 C -0.0448(6) 0.3300(2) 0.0657(3) 0.0490(15) Uani 1 1 d . . . . .
H66 H -0.0761 0.3492 0.0797 0.059 Uiso 1 1 calc R U . . .
C67 C -0.0431(7) 0.3272(2) 0.0109(3) 0.0558(18) Uani 1 1 d . . . . .
C68 C -0.0017(7) 0.2995(2) -0.0098(3) 0.0553(18) Uani 1 1 d . . . . .
H68 H -0.0028 0.2973 -0.0471 0.066 Uiso 1 1 calc R U . . .
C69 C 0.0434(7) 0.2735(2) 0.0244(3) 0.0548(17) Uani 1 1 d . . . . .
C70 C 0.0436(6) 0.27623(19) 0.0778(3) 0.0478(15) Uani 1 1 d . . . . .
H70 H 0.0737 0.2588 0.1005 0.057 Uiso 1 1 calc R U . . .
C73 C 0.0542(5) 0.27409(17) 0.3216(3) 0.0429(13) Uani 1 1 d . . . . .
H73A H -0.0125 0.2706 0.3304 0.052 Uiso 1 1 calc R U . . .
H73B H 0.0928 0.2850 0.3526 0.052 Uiso 1 1 calc R U . . .
C74 C 0.0978(5) 0.23980(19) 0.3105(3) 0.0478(14) Uani 1 1 d . . . . .
C75 C 0.1340(7) 0.23432(19) 0.2634(3) 0.0530(16) Uani 1 1 d . . . . .
H75 H 0.1294 0.2519 0.2371 0.064 Uiso 1 1 calc R U . . .
C76 C 0.1781(8) 0.2025(2) 0.2546(4) 0.0591(19) Uani 1 1 d . . . . .
C77 C 0.1806(7) 0.1763(2) 0.2919(4) 0.0563(17) Uani 1 1 d . . . . .
H77 H 0.2090 0.1546 0.2855 0.068 Uiso 1 1 calc R U . . .
C78 C 0.1420(7) 0.1819(2) 0.3383(3) 0.0577(18) Uani 1 1 d . . . . .
C79 C 0.0999(6) 0.2135(2) 0.3477(3) 0.0520(16) Uani 1 1 d . . . . .
H79 H 0.0726 0.2171 0.3797 0.062 Uiso 1 1 calc R U . . .
C82 C -0.0682(7) 0.3499(2) 0.4237(3) 0.0570(19) Uani 1 1 d . . . . .
H82A H -0.1106 0.3694 0.4105 0.068 Uiso 1 1 calc R U . . .
H82B H -0.0177 0.3588 0.4513 0.068 Uiso 1 1 calc R U . . .
C83 C -0.1269(6) 0.32222(19) 0.4468(3) 0.0462(14) Uani 1 1 d . . . . .
C84 C -0.1667(6) 0.2950(2) 0.4172(3) 0.0490(15) Uani 1 1 d . . . . .
H84 H -0.1607 0.2940 0.3805 0.059 Uiso 1 1 calc R U . . .
C85 C -0.2159(6) 0.2685(2) 0.4400(3) 0.0513(16) Uani 1 1 d . . . . .
C86 C -0.2298(8) 0.2696(3) 0.4929(4) 0.066(2) Uani 1 1 d . . . . .
H86 H -0.2648 0.2519 0.5081 0.079 Uiso 1 1 calc R U . . .
C87 C -0.1909(8) 0.2975(2) 0.5231(3) 0.060(2) Uani 1 1 d . . . . .
C88 C -0.1392(7) 0.3242(2) 0.5007(3) 0.0539(17) Uani 1 1 d . . . . .
H88 H -0.1132 0.3431 0.5218 0.065 Uiso 1 1 calc R U . . .
C91 C -0.2542(6) 0.3364(2) 0.2772(4) 0.0563(17) Uani 1 1 d . . . . .
H91A H -0.2521 0.3564 0.3016 0.068 Uiso 1 1 calc R U . . .
H91B H -0.2850 0.3168 0.2938 0.068 Uiso 1 1 calc R U . . .
C92 C -0.3147(7) 0.3457(2) 0.2246(4) 0.0568(18) Uani 1 1 d . . . . .
C93 C -0.3906(7) 0.3697(2) 0.2225(3) 0.0556(17) Uani 1 1 d . . . . .
H93 H -0.4058 0.3804 0.2541 0.067 Uiso 1 1 calc R U . . .
C94 C -0.4432(7) 0.3777(2) 0.1746(4) 0.0571(18) Uani 1 1 d . . . . .
C95 C -0.4269(6) 0.3621(2) 0.1275(3) 0.0555(17) Uani 1 1 d . . . . .
H95 H -0.4652 0.3679 0.0951 0.067 Uiso 1 1 calc R U . . .
C96 C -0.3527(6) 0.3374(2) 0.1285(4) 0.0572(17) Uani 1 1 d . . . . .
C97 C -0.2972(6) 0.3292(2) 0.1782(4) 0.0548(17) Uani 1 1 d . . . . .
H97 H -0.2477 0.3121 0.1795 0.066 Uiso 1 1 calc R U . . .
C100 C 0.2072(6) 0.3471(2) 0.4099(3) 0.0510(16) Uani 1 1 d . . . . .
H10C H 0.1419 0.3442 0.4209 0.061 Uiso 1 1 calc R U . . .
H10D H 0.2323 0.3700 0.4224 0.061 Uiso 1 1 calc R U . . .
C101 C 0.2733(5) 0.3193(2) 0.4347(3) 0.0484(15) Uani 1 1 d . . . . .
C102 C 0.2958(8) 0.3190(2) 0.4892(4) 0.065(2) Uani 1 1 d . . . . .
H102 H 0.2711 0.3361 0.5106 0.078 Uiso 1 1 calc R U . . .
C103 C 0.3570(9) 0.2923(3) 0.5119(5) 0.077(3) Uani 1 1 d . . . . .
C104 C 0.3924(7) 0.2676(3) 0.4823(5) 0.080(3) Uani 1 1 d . . . . .
H104 H 0.4333 0.2500 0.4988 0.095 Uiso 1 1 calc R U . . .
C105 C 0.3688(7) 0.2680(3) 0.4276(5) 0.068(2) Uani 1 1 d . . . . .
C106 C 0.3087(6) 0.2939(2) 0.4037(4) 0.0574(18) Uani 1 1 d . . . . .
H106 H 0.2921 0.2942 0.3663 0.069 Uiso 1 1 calc R U . . .
O200 O 0.0928(4) 0.91082(13) 0.39595(19) 0.0453(10) Uani 1 1 d . . . . .
O201 O -0.1146(4) 0.92989(12) 0.32359(19) 0.0425(9) Uani 1 1 d . . . . .
O202 O -0.1890(4) 0.85663(12) 0.2551(2) 0.0427(9) Uani 1 1 d . . . . .
O203 O 0.1773(4) 0.82339(12) 0.2456(2) 0.0437(10) Uani 1 1 d . . . . .
O204 O 0.1451(4) 0.90282(12) 0.19401(18) 0.0415(9) Uani 1 1 d . . . . .
O205 O 0.0827(3) 0.95539(11) 0.28456(18) 0.0386(9) Uani 1 1 d . . . . .
O206 O 0.2511(4) 0.89654(13) 0.3142(2) 0.0453(10) Uani 1 1 d . . . . .
O207 O -0.0207(4) 0.79768(12) 0.28414(18) 0.0409(9) Uani 1 1 d . . . . .
O208 O -0.0840(4) 0.85058(13) 0.37472(17) 0.0425(9) Uani 1 1 d . . . . .
O209 O 0.1507(4) 0.83069(12) 0.37120(18) 0.0436(10) Uani 1 1 d . . . . .
O300 O -0.0910(4) 0.92176(12) 0.19875(19) 0.0414(9) Uani 1 1 d . . . . .
O301 O -0.0296(4) 0.84274(12) 0.17360(18) 0.0427(10) Uani 1 1 d . . . . .
B200 B 0.0638(6) 0.89676(18) 0.3456(3) 0.0375(13) Uani 1 1 d . . . . .
B201 B -0.0276(5) 0.86202(19) 0.3368(3) 0.0380(13) Uani 1 1 d . . . . .
B202 B -0.0542(6) 0.90476(18) 0.3050(3) 0.0390(14) Uani 1 1 d . . . . .
B203 B 0.0563(5) 0.91999(18) 0.2845(3) 0.0365(13) Uani 1 1 d . . . . .
B204 B 0.1521(5) 0.8887(2) 0.2993(3) 0.0396(14) Uani 1 1 d . . . . .
B205 B 0.0910(5) 0.8909(2) 0.2329(3) 0.0387(13) Uani 1 1 d . . . . .
B206 B 0.1160(5) 0.84892(18) 0.2641(3) 0.0371(13) Uani 1 1 d . . . . .
B207 B 0.0065(6) 0.83340(19) 0.2854(3) 0.0380(13) Uani 1 1 d . . . . .
B208 B -0.0900(5) 0.86506(18) 0.2709(3) 0.0379(13) Uani 1 1 d . . . . .
B209 B 0.0987(5) 0.85348(19) 0.3339(3) 0.0366(13) Uani 1 1 d . . . . .
B300 B -0.0373(6) 0.89991(18) 0.2361(3) 0.0391(14) Uani 1 1 d . . . . .
B301 B -0.0017(6) 0.85664(18) 0.2241(3) 0.0376(13) Uani 1 1 d . . . . .
C207 C -0.0245(6) 1.0024(2) 0.5713(3) 0.0611(18) Uani 1 1 d D U . . .
F200 F -0.1124(5) 0.9904(2) 0.5779(4) 0.103(3) Uani 1 1 d D U . . .
F201 F 0.0158(5) 1.01198(15) 0.6201(2) 0.0731(15) Uani 1 1 d D U . . .
F202 F -0.0366(5) 1.03151(16) 0.5436(2) 0.0786(16) Uani 1 1 d D U . . .
C208 C 0.1806(8) 0.8959(2) 0.5867(3) 0.068(2) Uani 1 1 d D U . . .
F203 F 0.2604(6) 0.8856(2) 0.5684(3) 0.096(2) Uani 1 1 d D U . . .
F204 F 0.1234(7) 0.86757(18) 0.5845(3) 0.100(2) Uani 1 1 d D U . . .
F205 F 0.2018(6) 0.90313(17) 0.6373(2) 0.0773(16) Uani 1 1 d D U . . .
C216 C -0.2375(6) 0.9161(2) 0.5054(3) 0.0592(18) Uani 1 1 d D U . . .
F206 F -0.2710(5) 0.8961(2) 0.5416(2) 0.0834(19) Uani 1 1 d D U . . .
F207 F -0.2643(5) 0.94835(17) 0.5152(2) 0.0799(16) Uani 1 1 d D U . . .
F208 F -0.1411(4) 0.91568(16) 0.51557(19) 0.0657(12) Uani 1 1 d D U . . .
C217 C -0.4600(5) 0.8476(2) 0.3759(3) 0.0513(15) Uani 1 1 d D U . . .
F209 F -0.5471(4) 0.86086(15) 0.3799(3) 0.0830(18) Uani 1 1 d D U . . .
F210 F -0.4487(5) 0.82069(14) 0.4081(3) 0.0746(15) Uani 1 1 d D U . . .
F211 F -0.4652(5) 0.83394(17) 0.3274(2) 0.0727(14) Uani 1 1 d D U . . .
C225 C -0.5177(6) 0.7502(2) 0.2232(3) 0.0608(18) Uani 1 1 d D U . . .
F212 F -0.5107(11) 0.7456(5) 0.2750(5) 0.071(4) Uani 0.561(12) 1 d D U P D 1
F213 F -0.5031(19) 0.7178(4) 0.2038(7) 0.060(4) Uani 0.561(12) 1 d D U P D 1
F214 F -0.6061(4) 0.75826(15) 0.1995(3) 0.0714(13) Uani 1 1 d D U . E 1
F312 F -0.5402(16) 0.7581(6) 0.2741(7) 0.068(5) Uani 0.439(12) 1 d D U P D 2
F313 F -0.503(3) 0.7181(7) 0.2217(10) 0.071(6) Uani 0.439(12) 1 d D U P D 2
C226 C -0.3639(7) 0.8115(2) 0.0837(3) 0.0649(19) Uani 1 1 d D U . . .
F215 F -0.2745(10) 0.8091(5) 0.0690(9) 0.071(4) Uani 0.561(12) 1 d D U P D 1
F216 F -0.3958(14) 0.8437(4) 0.0723(9) 0.084(4) Uani 0.561(12) 1 d D U P D 1
F217 F -0.4165(12) 0.7901(4) 0.0500(7) 0.072(4) Uani 0.561(12) 1 d D U P D 1
F315 F -0.350(2) 0.8461(5) 0.0767(10) 0.089(6) Uani 0.439(12) 1 d D U P D 2
F316 F -0.4374(16) 0.8029(6) 0.0528(10) 0.082(5) Uani 0.439(12) 1 d D U P D 2
F317 F -0.2832(17) 0.7981(5) 0.0665(14) 0.075(5) Uani 0.439(12) 1 d D U P D 2
C234 C 0.2839(6) 0.8381(2) 0.0592(3) 0.0578(18) Uani 1 1 d D U . . .
F218 F 0.3240(7) 0.80907(19) 0.0450(3) 0.101(2) Uani 1 1 d D U . . .
F219 F 0.1884(5) 0.8345(2) 0.0537(2) 0.0808(17) Uani 1 1 d D U . . .
F220 F 0.3016(5) 0.86220(16) 0.0237(2) 0.0745(15) Uani 1 1 d D U . . .
C235 C 0.5203(6) 0.9050(2) 0.1851(3) 0.0556(17) Uani 1 1 d D U . . .
F221 F 0.6063(4) 0.88984(16) 0.1898(3) 0.0812(17) Uani 1 1 d D U . . .
F222 F 0.5204(5) 0.92832(18) 0.1468(3) 0.0842(18) Uani 1 1 d D U . . .
F223 F 0.5186(5) 0.92312(18) 0.2301(3) 0.0810(17) Uani 1 1 d D U . . .
C243 C 0.2167(7) 0.9470(2) -0.0293(3) 0.0626(18) Uani 1 1 d D U . . .
F224 F 0.2382(16) 0.9779(4) -0.0500(8) 0.080(5) Uani 0.561(12) 1 d D U P D 1
F225 F 0.2799(12) 0.9253(4) -0.0444(9) 0.077(4) Uani 0.561(12) 1 d D U P D 1
F226 F 0.1311(9) 0.9388(5) -0.0526(6) 0.084(4) Uani 0.561(12) 1 d D U P D 1
F324 F 0.1554(18) 0.9235(5) -0.0520(9) 0.085(5) Uani 0.439(12) 1 d D U P D 2
F325 F 0.3045(15) 0.9372(6) -0.0426(9) 0.082(5) Uani 0.439(12) 1 d D U P D 2
F326 F 0.1970(18) 0.9758(5) -0.0544(12) 0.074(5) Uani 0.439(12) 1 d D U P D 2
C244 C 0.3512(7) 1.0003(2) 0.1428(3) 0.0619(19) Uani 1 1 d D U . . .
F227 F 0.2999(6) 1.02805(17) 0.1536(3) 0.097(2) Uani 1 1 d D U . . .
F228 F 0.4228(6) 1.0112(2) 0.1176(3) 0.102(2) Uani 1 1 d D U . . .
F229 F 0.3924(5) 0.98899(15) 0.1897(2) 0.0734(15) Uani 1 1 d D U . . .
C252 C 0.3007(7) 1.0612(2) 0.2961(3) 0.0582(18) Uani 1 1 d D U . . .
F230 F 0.3626(4) 1.04200(18) 0.2727(3) 0.0798(16) Uani 1 1 d D U . . .
F231 F 0.3164(6) 1.0541(3) 0.3465(2) 0.104(3) Uani 1 1 d D U . . .
F232 F 0.3284(6) 1.09387(17) 0.2886(4) 0.101(2) Uani 1 1 d D U . . .
C253 C -0.0160(7) 1.1021(2) 0.1980(4) 0.065(2) Uani 1 1 d D U . . .
F233 F 0.0197(7) 1.13275(15) 0.2073(4) 0.111(3) Uani 1 1 d D U . . .
F234 F -0.0283(7) 1.0980(2) 0.1460(3) 0.098(2) Uani 1 1 d D U . . .
F235 F -0.1051(6) 1.1009(2) 0.2087(5) 0.114(3) Uani 1 1 d D U . . .
C261 C 0.5847(6) 1.0008(2) 0.3490(4) 0.0600(18) Uani 1 1 d D U . . .
F236 F 0.6027(6) 0.9973(2) 0.3004(3) 0.093(2) Uani 1 1 d D U . . .
F237 F 0.6694(4) 0.99581(19) 0.3780(4) 0.095(2) Uani 1 1 d D U . . .
F238 F 0.5609(4) 1.03393(13) 0.3562(3) 0.0723(14) Uani 1 1 d D U . . .
C262 C 0.4301(6) 0.9364(2) 0.4860(3) 0.0575(17) Uani 1 1 d D U . . .
F239 F 0.3552(6) 0.9494(2) 0.5048(3) 0.0857(18) Uani 1 1 d D U . . .
F240 F 0.5074(6) 0.9460(2) 0.5187(3) 0.097(2) Uani 1 1 d D U . . .
F241 F 0.4232(6) 0.90238(14) 0.4915(2) 0.0780(17) Uani 1 1 d D U . . .
C270 C -0.2385(8) 0.6937(2) 0.2622(4) 0.065(2) Uani 1 1 d D U . . .
F242 F -0.2674(6) 0.66055(16) 0.2631(5) 0.114(3) Uani 1 1 d D U . . .
F243 F -0.3013(5) 0.71228(16) 0.2862(2) 0.0726(13) Uani 1 1 d D U . . .
F244 F -0.2545(7) 0.7042(3) 0.2118(3) 0.110(3) Uani 1 1 d D U . . .
C271 C 0.0770(8) 0.6485(2) 0.3566(4) 0.073(2) Uani 1 1 d D U . . .
F245 F 0.0286(6) 0.61857(13) 0.3542(3) 0.0827(17) Uani 1 1 d D U . . .
F246 F 0.1543(7) 0.6445(2) 0.3319(4) 0.114(3) Uani 1 1 d D U . . .
F247 F 0.1104(5) 0.65430(15) 0.4066(3) 0.0816(16) Uani 1 1 d D U . . .
C279 C -0.1634(7) 0.8069(2) 0.5975(3) 0.0595(17) Uani 1 1 d D U . . .
F248 F -0.1603(14) 0.8396(3) 0.6138(6) 0.079(4) Uani 0.561(12) 1 d D U P D 1
F249 F -0.2431(11) 0.7939(5) 0.6143(9) 0.073(4) Uani 0.561(12) 1 d D U P D 1
F250 F -0.0891(10) 0.7912(5) 0.6234(6) 0.083(4) Uani 0.561(12) 1 d D U P D 1
F348 F -0.1209(18) 0.7772(5) 0.6208(8) 0.084(5) Uani 0.439(12) 1 d D U P D 2
F349 F -0.1113(18) 0.8328(6) 0.6201(8) 0.090(6) Uani 0.439(12) 1 d D U P D 2
F350 F -0.2483(15) 0.8078(7) 0.6102(11) 0.078(5) Uani 0.439(12) 1 d D U P D 2
C288 C 0.3602(6) 0.7253(2) 0.3823(4) 0.0622(18) Uani 1 1 d D U . . .
F251 F 0.3161(4) 0.72952(16) 0.3319(2) 0.0688(13) Uani 1 1 d D U . . .
F252 F 0.3101(6) 0.70058(16) 0.4015(3) 0.0877(19) Uani 1 1 d D U . . .
F253 F 0.4488(5) 0.71381(18) 0.3774(3) 0.0858(18) Uani 1 1 d D U . . .
C289 C 0.4928(6) 0.7963(2) 0.5379(3) 0.0592(17) Uani 1 1 d D U . . .
F254 F 0.5538(4) 0.76885(15) 0.5481(2) 0.0675(12) Uani 1 1 d D U . . .
F255 F 0.5504(5) 0.82369(16) 0.5341(2) 0.0764(15) Uani 1 1 d D U . . .
F256 F 0.4493(4) 0.80023(18) 0.5812(2) 0.0728(14) Uani 1 1 d D U . . .
C298 C -0.3134(7) 1.0246(2) 0.1661(4) 0.0657(19) Uani 1 1 d D U . . .
F257 F -0.2551(11) 1.0273(3) 0.2131(6) 0.092(4) Uani 0.561(12) 1 d D U P D 1
F258 F -0.3977(9) 1.0273(5) 0.1859(6) 0.087(4) Uani 0.561(12) 1 d D U P D 1
F259 F -0.297(2) 1.0525(3) 0.1396(7) 0.120(6) Uani 0.561(12) 1 d D U P D 1
F357 F -0.3674(10) 1.0474(3) 0.1302(5) 0.062(3) Uani 0.439(12) 1 d D U P D 2
F358 F -0.2317(10) 1.0403(4) 0.1770(10) 0.096(5) Uani 0.439(12) 1 d D U P D 2
F359 F -0.3589(17) 1.0208(5) 0.2021(7) 0.085(4) Uani 0.439(12) 1 d D U P D 2
C296 C -0.4160(12) 0.9421(4) 0.0144(5) 0.084(4) Uani 0.561(12) 1 d D U P D 1
F260 F -0.3611(9) 0.9305(3) -0.0228(3) 0.142(4) Uani 1 1 d D U . . .
F261 F -0.4664(8) 0.9671(2) -0.0049(4) 0.128(3) Uani 1 1 d D U . . .
F262 F -0.4716(10) 0.9157(3) 0.0215(4) 0.088(4) Uani 0.561(12) 1 d D U P D 1
C396 C -0.3687(16) 0.9600(6) 0.0027(12) 0.129(7) Uani 0.439(12) 1 d D U P D 2
F362 F -0.3206(15) 0.9809(5) -0.0276(6) 0.116(6) Uani 0.439(12) 1 d D U P D 2
C306 C 0.0818(6) 0.7443(2) 0.0033(3) 0.0553(16) Uani 1 1 d D U . . .
F263 F 0.0862(6) 0.71598(16) 0.0330(2) 0.0834(19) Uani 1 1 d D U . . .
F264 F 0.1704(5) 0.75402(18) -0.0041(3) 0.089(2) Uani 1 1 d D U . . .
F265 F 0.0405(5) 0.73497(14) -0.0448(2) 0.0684(13) Uani 1 1 d D U . . .
C307 C -0.1071(7) 0.8542(2) -0.0212(3) 0.0608(18) Uani 1 1 d D U . . .
F266 F -0.1152(6) 0.84651(16) -0.0724(2) 0.0769(16) Uani 1 1 d D U . . .
F267 F -0.0574(6) 0.88353(16) -0.0151(3) 0.0845(18) Uani 1 1 d D U . . .
F268 F -0.1954(6) 0.8615(2) -0.0102(3) 0.095(2) Uani 1 1 d D U . . .
C280 C -0.2720(7) 0.7477(2) 0.4254(3) 0.0589(18) Uani 1 1 d D U . . .
F269 F -0.3248(5) 0.75947(16) 0.3825(3) 0.0815(17) Uani 1 1 d D U . . .
F270 F -0.3310(7) 0.7305(2) 0.4530(3) 0.104(3) Uani 1 1 d D U . . .
F271 F -0.2121(6) 0.72477(18) 0.4069(3) 0.095(2) Uani 1 1 d D U . . .
C200 C 0.0742(6) 0.94561(19) 0.4087(3) 0.0470(15) Uani 1 1 d . . . . .
H20A H 0.0097 0.9528 0.3913 0.056 Uiso 1 1 calc R U . . .
H20B H 0.1236 0.9610 0.3964 0.056 Uiso 1 1 calc R U . . .
C201 C 0.0773(5) 0.94809(17) 0.4680(3) 0.0422(13) Uani 1 1 d . . . . .
C202 C 0.0292(5) 0.97467(19) 0.4923(3) 0.0450(14) Uani 1 1 d . . . . .
H202 H -0.0068 0.9917 0.4713 0.054 Uiso 1 1 calc R U . . .
C203 C 0.0350(6) 0.9758(2) 0.5471(3) 0.0503(16) Uani 1 1 d . . . . .
C204 C 0.0854(6) 0.9509(2) 0.5787(3) 0.0521(16) Uani 1 1 d . . . . .
H204 H 0.0886 0.9520 0.6162 0.063 Uiso 1 1 calc R U . . .
C205 C 0.1308(7) 0.9247(2) 0.5549(3) 0.0531(16) Uani 1 1 d . . . . .
C206 C 0.1276(6) 0.92340(19) 0.5002(3) 0.0462(14) Uani 1 1 d . . . . .
H206 H 0.1605 0.9053 0.4845 0.055 Uiso 1 1 calc R U . . .
C209 C -0.2171(5) 0.92864(19) 0.3110(3) 0.0453(14) Uani 1 1 d . . . . .
H20C H -0.2341 0.9149 0.2783 0.054 Uiso 1 1 calc R U . . .
H20D H -0.2426 0.9524 0.3043 0.054 Uiso 1 1 calc R U . . .
C210 C -0.2634(5) 0.91244(17) 0.3563(3) 0.0423(13) Uani 1 1 d . . . . .
C211 C -0.2293(6) 0.9204(2) 0.4091(3) 0.0468(14) Uani 1 1 d . . . . .
H211 H -0.1766 0.9359 0.4170 0.056 Uiso 1 1 calc R U . . .
C212 C -0.2728(6) 0.9055(2) 0.4495(3) 0.0489(15) Uani 1 1 d . . . . .
C213 C -0.3467(5) 0.8821(2) 0.4397(3) 0.0460(14) Uani 1 1 d . . . . .
H213 H -0.3748 0.8718 0.4681 0.055 Uiso 1 1 calc R U . . .
C214 C -0.3803(5) 0.87348(19) 0.3872(3) 0.0446(14) Uani 1 1 d . . . . .
C215 C -0.3390(5) 0.88914(19) 0.3459(3) 0.0445(13) Uani 1 1 d . . . . .
H215 H -0.3631 0.8838 0.3102 0.053 Uiso 1 1 calc R U . . .
C218 C -0.2295(5) 0.82587(17) 0.2748(3) 0.0443(14) Uani 1 1 d . . . . .
H21A H -0.2620 0.8314 0.3062 0.053 Uiso 1 1 calc R U . . .
H21B H -0.1775 0.8089 0.2855 0.053 Uiso 1 1 calc R U . . .
C219 C -0.3016(5) 0.81085(17) 0.2318(3) 0.0437(13) Uani 1 1 d . . . . .
C220 C -0.3740(5) 0.78800(17) 0.2468(3) 0.0445(14) Uani 1 1 d . . . . .
H220 H -0.3761 0.7822 0.2830 0.053 Uiso 1 1 calc R U . . .
C221 C -0.4410(6) 0.77456(19) 0.2074(3) 0.0484(15) Uani 1 1 d . . . . .
C222 C -0.4409(6) 0.7818(2) 0.1550(3) 0.0551(17) Uani 1 1 d . . . . .
H222 H -0.4894 0.7729 0.1289 0.066 Uiso 1 1 calc R U . . .
C223 C -0.3675(7) 0.8028(2) 0.1413(3) 0.0522(16) Uani 1 1 d . . . . .
C224 C -0.2986(6) 0.81746(18) 0.1794(3) 0.0463(14) Uani 1 1 d . . . . .
H224 H -0.2495 0.8320 0.1688 0.056 Uiso 1 1 calc R U . . .
C227 C 0.2803(5) 0.8260(2) 0.2559(3) 0.0469(15) Uani 1 1 d . . . . .
H22A H 0.3083 0.8026 0.2626 0.056 Uiso 1 1 calc R U . . .
H22B H 0.2980 0.8401 0.2881 0.056 Uiso 1 1 calc R U . . .
C228 C 0.3229(5) 0.8422(2) 0.2100(3) 0.0468(14) Uani 1 1 d . . . . .
C229 C 0.2859(6) 0.8334(2) 0.1580(3) 0.0467(14) Uani 1 1 d . . . . .
H229 H 0.2342 0.8172 0.1517 0.056 Uiso 1 1 calc R U . . .
C230 C 0.3254(6) 0.8484(2) 0.1152(3) 0.0528(17) Uani 1 1 d . . . . .
C231 C 0.4007(6) 0.8715(2) 0.1234(3) 0.0540(17) Uani 1 1 d . . . . .
H231 H 0.4268 0.8816 0.0942 0.065 Uiso 1 1 calc R U . . .
C232 C 0.4379(6) 0.8798(2) 0.1745(3) 0.0519(16) Uani 1 1 d . . . . .
C233 C 0.3989(5) 0.8652(2) 0.2181(3) 0.0489(15) Uani 1 1 d . . . . .
H233 H 0.4251 0.8713 0.2531 0.059 Uiso 1 1 calc R U . . .
C236 C 0.1077(6) 0.90507(19) 0.1399(3) 0.0440(14) Uani 1 1 d . . . . .
H23A H 0.0410 0.9145 0.1363 0.053 Uiso 1 1 calc R U . . .
H23B H 0.1053 0.8818 0.1237 0.053 Uiso 1 1 calc R U . . .
C237 C 0.1718(6) 0.92846(19) 0.1118(3) 0.0452(14) Uani 1 1 d . . . . .
C238 C 0.1656(6) 0.9267(2) 0.0563(3) 0.0484(15) Uani 1 1 d . . . . .
H238 H 0.1233 0.9106 0.0370 0.058 Uiso 1 1 calc R U . . .
C239 C 0.2222(7) 0.9488(2) 0.0300(3) 0.0513(16) Uani 1 1 d . . . . .
C240 C 0.2827(6) 0.9728(2) 0.0583(3) 0.0528(16) Uani 1 1 d . . . . .
H240 H 0.3195 0.9884 0.0399 0.063 Uiso 1 1 calc R U . . .
C241 C 0.2894(6) 0.9741(2) 0.1119(3) 0.0503(16) Uani 1 1 d . . . . .
C242 C 0.2327(5) 0.95216(19) 0.1390(3) 0.0439(14) Uani 1 1 d . . . . .
H242 H 0.2363 0.9536 0.1765 0.053 Uiso 1 1 calc R U . . .
C245 C 0.0158(6) 0.97988(19) 0.2592(3) 0.0513(17) Uani 1 1 d . . . . .
H24A H -0.0409 0.9816 0.2790 0.062 Uiso 1 1 calc R U . . .
H24B H -0.0073 0.9719 0.2229 0.062 Uiso 1 1 calc R U . . .
C246 C 0.0625(5) 1.01495(18) 0.2569(3) 0.0451(14) Uani 1 1 d . . . . .
C247 C 0.0076(6) 1.04151(18) 0.2304(3) 0.0477(14) Uani 1 1 d . . . . .
H247 H -0.0571 1.0371 0.2152 0.057 Uiso 1 1 calc R U . . .
C248 C 0.0472(6) 1.07410(19) 0.2263(3) 0.0527(16) Uani 1 1 d . . . . .
C249 C 0.1439(7) 1.0810(2) 0.2464(4) 0.0555(17) Uani 1 1 d . . . . .
H249 H 0.1718 1.1031 0.2420 0.067 Uiso 1 1 calc R U . . .
C250 C 0.1978(6) 1.05440(19) 0.2729(3) 0.0492(15) Uani 1 1 d . . . . .
C251 C 0.1579(6) 1.0215(2) 0.2780(3) 0.0484(15) Uani 1 1 d . . . . .
H251 H 0.1959 1.0036 0.2959 0.058 Uiso 1 1 calc R U . . .
C254 C 0.2918(5) 0.92716(19) 0.2949(3) 0.0458(14) Uani 1 1 d . . . . .
H25A H 0.2402 0.9444 0.2850 0.055 Uiso 1 1 calc R U . . .
H25B H 0.3232 0.9217 0.2630 0.055 Uiso 1 1 calc R U . . .
C255 C 0.3665(5) 0.94185(17) 0.3381(3) 0.0442(13) Uani 1 1 d . . . . .
C256 C 0.3631(5) 0.93404(18) 0.3910(3) 0.0461(14) Uani 1 1 d . . . . .
H256 H 0.3117 0.9203 0.4009 0.055 Uiso 1 1 calc R U . . .
C257 C 0.4346(6) 0.94630(19) 0.4298(3) 0.0504(15) Uani 1 1 d . . . . .
C258 C 0.5072(6) 0.9676(2) 0.4164(4) 0.0543(16) Uani 1 1 d . . . . .
H258 H 0.5553 0.9762 0.4430 0.065 Uiso 1 1 calc R U . . .
C259 C 0.5093(6) 0.97634(19) 0.3640(3) 0.0509(16) Uani 1 1 d . . . . .
C260 C 0.4381(5) 0.96347(19) 0.3238(3) 0.0481(14) Uani 1 1 d . . . . .
H260 H 0.4397 0.9696 0.2878 0.058 Uiso 1 1 calc R U . . .
C263 C 0.0458(6) 0.77320(18) 0.3107(3) 0.0475(15) Uani 1 1 d . . . . .
H26A H 0.0639 0.7802 0.3480 0.057 Uiso 1 1 calc R U . . .
H26B H 0.1055 0.7722 0.2931 0.057 Uiso 1 1 calc R U . . .
C264 C -0.0027(6) 0.73805(18) 0.3084(3) 0.0474(15) Uani 1 1 d . . . . .
C265 C 0.0525(7) 0.7104(2) 0.3319(3) 0.0551(18) Uani 1 1 d . . . . .
H265 H 0.1171 0.7141 0.3479 0.066 Uiso 1 1 calc R U . . .
C266 C 0.0118(7) 0.6775(2) 0.3314(4) 0.0568(18) Uani 1 1 d . . . . .
C267 C -0.0830(8) 0.67173(19) 0.3087(4) 0.061(2) Uani 1 1 d . . . . .
H267 H -0.1107 0.6493 0.3095 0.074 Uiso 1 1 calc R U . . .
C268 C -0.1358(7) 0.6986(2) 0.2852(4) 0.060(2) Uani 1 1 d . . . . .
C269 C -0.0968(6) 0.73207(18) 0.2845(3) 0.0501(15) Uani 1 1 d . . . . .
H269 H -0.1343 0.7505 0.2680 0.060 Uiso 1 1 calc R U . . .
C272 C -0.0466(6) 0.8498(2) 0.4293(3) 0.0468(15) Uani 1 1 d . . . . .
H27A H -0.0483 0.8732 0.4448 0.056 Uiso 1 1 calc R U . . .
H27B H 0.0214 0.8416 0.4337 0.056 Uiso 1 1 calc R U . . .
C273 C -0.1097(5) 0.82513(18) 0.4569(3) 0.0437(14) Uani 1 1 d . . . . .
C274 C -0.1626(6) 0.79888(19) 0.4303(3) 0.0476(15) Uani 1 1 d . . . . .
H274 H -0.1617 0.7965 0.3932 0.057 Uiso 1 1 calc R U . . .
C275 C -0.2169(6) 0.7758(2) 0.4561(3) 0.0521(16) Uani 1 1 d . . . . .
C276 C -0.2172(6) 0.7778(2) 0.5112(3) 0.0545(17) Uani 1 1 d . . . . .
H276 H -0.2522 0.7617 0.5296 0.065 Uiso 1 1 calc R U . . .
C277 C -0.1640(6) 0.8044(2) 0.5378(3) 0.0539(17) Uani 1 1 d . . . . .
C278 C -0.1100(6) 0.8280(2) 0.5122(3) 0.0478(15) Uani 1 1 d . . . . .
H278 H -0.0738 0.8456 0.5317 0.057 Uiso 1 1 calc R U . . .
C281 C 0.2233(5) 0.84345(18) 0.4104(3) 0.0449(14) Uani 1 1 d . . . . .
H28Y H 0.1930 0.8529 0.4406 0.054 Uiso 1 1 calc R U . . .
H28Z H 0.2599 0.8623 0.3955 0.054 Uiso 1 1 calc R U . . .
C282 C 0.2910(5) 0.81424(19) 0.4293(3) 0.0443(14) Uani 1 1 d . . . . .
C283 C 0.3549(5) 0.81708(19) 0.4744(3) 0.0465(14) Uani 1 1 d . . . . .
H283 H 0.3532 0.8371 0.4960 0.056 Uiso 1 1 calc R U . . .
C284 C 0.4230(6) 0.7910(2) 0.4894(3) 0.0527(16) Uani 1 1 d . . . . .
C285 C 0.4261(6) 0.7611(2) 0.4588(3) 0.0517(16) Uani 1 1 d . . . . .
H285 H 0.4715 0.7433 0.4690 0.062 Uiso 1 1 calc R U . . .
C286 C 0.3614(6) 0.7583(2) 0.4136(3) 0.0503(15) Uani 1 1 d . . . . .
C287 C 0.2946(5) 0.7843(2) 0.3982(3) 0.0444(13) Uani 1 1 d . . . . .
H287 H 0.2512 0.7818 0.3665 0.053 Uiso 1 1 calc R U . . .
C290 C -0.1589(5) 0.90815(17) 0.1585(3) 0.0431(13) Uani 1 1 d . . . . .
H29A H -0.1982 0.8902 0.1737 0.052 Uiso 1 1 calc R U . . .
H29B H -0.1244 0.8971 0.1312 0.052 Uiso 1 1 calc R U . . .
C291 C -0.2243(5) 0.93611(18) 0.1335(3) 0.0436(14) Uani 1 1 d . . . . .
C292 C -0.2370(5) 0.96662(19) 0.1598(3) 0.0448(13) Uani 1 1 d . . . . .
H292 H -0.2034 0.9704 0.1942 0.054 Uiso 1 1 calc R U . . .
C293 C -0.2993(6) 0.99195(19) 0.1359(3) 0.0482(15) Uani 1 1 d . . . . .
C294 C -0.3497(10) 0.9868(2) 0.0864(4) 0.077(3) Uani 1 1 d . . . . .
H294 H -0.3909 1.0042 0.0698 0.092 Uiso 1 1 calc R U . . .
C295 C -0.3389(13) 0.9562(3) 0.0622(4) 0.099(5) Uani 1 1 d . . . . .
C297 C -0.2766(8) 0.9307(2) 0.0845(3) 0.064(2) Uani 1 1 d . . . . .
H297 H -0.2700 0.9096 0.0661 0.077 Uiso 1 1 calc R U . . .
C299 C -0.0138(6) 0.80751(18) 0.1613(3) 0.0454(14) Uani 1 1 d . . . . .
H29C H -0.0651 0.7929 0.1735 0.054 Uiso 1 1 calc R U . . .
H29D H 0.0496 0.7997 0.1794 0.054 Uiso 1 1 calc R U . . .
C300 C -0.0156(5) 0.80438(19) 0.1023(3) 0.0435(13) Uani 1 1 d . . . . .
C301 C -0.0600(6) 0.82915(19) 0.0689(3) 0.0471(15) Uani 1 1 d . . . . .
H301 H -0.0899 0.8485 0.0832 0.056 Uiso 1 1 calc R U . . .
C302 C -0.0616(6) 0.8261(2) 0.0136(3) 0.0506(16) Uani 1 1 d . . . . .
C303 C -0.0178(6) 0.7978(2) -0.0075(3) 0.0500(16) Uani 1 1 d . . . . .
H303 H -0.0184 0.7956 -0.0447 0.060 Uiso 1 1 calc R U . . .
C304 C 0.0263(6) 0.7732(2) 0.0263(3) 0.0477(15) Uani 1 1 d . . . . .
C305 C 0.0280(5) 0.77574(19) 0.0810(3) 0.0450(14) Uani 1 1 d . . . . .
H305 H 0.0583 0.7583 0.1036 0.054 Uiso 1 1 calc R U . . .
N400 N 0.6835(5) 0.13190(16) 0.2935(3) 0.0550(14) Uani 1 1 d . U . . .
C400 C 0.7164(7) 0.09362(19) 0.2986(4) 0.0566(18) Uani 1 1 d . U . . .
H40A H 0.6583 0.0789 0.2997 0.068 Uiso 1 1 calc R U . . .
H40B H 0.7456 0.0872 0.2664 0.068 Uiso 1 1 calc R U . . .
C401 C 0.7889(8) 0.0853(2) 0.3469(4) 0.065(2) Uani 1 1 d . U . . .
H40C H 0.8398 0.1034 0.3517 0.078 Uiso 1 1 calc R U . . .
H40D H 0.7557 0.0847 0.3792 0.078 Uiso 1 1 calc R U . . .
C402 C 0.8338(8) 0.0505(3) 0.3382(4) 0.067(2) Uani 1 1 d . U . . .
H402 H 0.7814 0.0333 0.3296 0.081 Uiso 1 1 calc R U . . .
H422 H 0.8707 0.0521 0.3075 0.081 Uiso 1 1 calc R U . . .
C403 C 0.8992(13) 0.0382(4) 0.3848(5) 0.100(4) Uani 1 1 d . U . . .
H40E H 0.9623 0.0496 0.3856 0.150 Uiso 1 1 calc R U . . .
H40F H 0.9075 0.0131 0.3825 0.150 Uiso 1 1 calc R U . . .
H40G H 0.8711 0.0439 0.4173 0.150 Uiso 1 1 calc R U . . .
C404 C 0.7717(7) 0.1530(2) 0.2814(4) 0.0574(17) Uani 1 1 d . U . . .
H40H H 0.8195 0.1532 0.3137 0.069 Uiso 1 1 calc R U . . .
H40I H 0.8020 0.1406 0.2536 0.069 Uiso 1 1 calc R U . . .
C405 C 0.7538(7) 0.1899(2) 0.2635(3) 0.0537(17) Uani 1 1 d . U . . .
H40J H 0.7212 0.2027 0.2900 0.064 Uiso 1 1 calc R U . . .
H40K H 0.7111 0.1904 0.2293 0.064 Uiso 1 1 calc R U . . .
C406 C 0.8502(7) 0.2070(2) 0.2571(3) 0.0573(17) Uani 1 1 d . U . . .
H40L H 0.8936 0.2055 0.2910 0.069 Uiso 1 1 calc R U . . .
H40M H 0.8813 0.1945 0.2297 0.069 Uiso 1 1 calc R U . . .
C407 C 0.8366(7) 0.2445(2) 0.2414(4) 0.0603(18) Uani 1 1 d . U . . .
H40N H 0.8059 0.2460 0.2046 0.090 Uiso 1 1 calc R U . . .
H40O H 0.8998 0.2560 0.2446 0.090 Uiso 1 1 calc R U . . .
H40P H 0.7953 0.2559 0.2647 0.090 Uiso 1 1 calc R U . . .
C408 C 0.6506(7) 0.1460(2) 0.3449(4) 0.0598(18) Uani 1 1 d . U . . .
H40Q H 0.7050 0.1440 0.3737 0.072 Uiso 1 1 calc R U . . .
H40R H 0.6352 0.1709 0.3400 0.072 Uiso 1 1 calc R U . . .
C409 C 0.5640(9) 0.1279(3) 0.3615(6) 0.085(3) Uani 1 1 d . U . . .
H40S H 0.5766 0.1027 0.3649 0.102 Uiso 1 1 calc R U . . .
H40T H 0.5069 0.1315 0.3348 0.102 Uiso 1 1 calc R U . . .
C410 C 0.5446(11) 0.1429(3) 0.4153(7) 0.093(4) Uani 1 1 d D U . . .
H41A H 0.6069 0.1419 0.4388 0.112 Uiso 0.5 1 calc R U P F 1
H41B H 0.5296 0.1677 0.4092 0.112 Uiso 0.5 1 calc R U P F 1
H490 H 0.5472 0.1685 0.4152 0.112 Uiso 0.5 1 calc R U P G 2
H491 H 0.5917 0.1339 0.4446 0.112 Uiso 0.5 1 calc R U P G 2
C411 C 0.468(3) 0.1287(9) 0.447(2) 0.113(12) Uani 0.5 1 d D U P H 1
H41C H 0.4683 0.1421 0.4799 0.169 Uiso 0.5 1 calc R U P H 1
H41D H 0.4041 0.1305 0.4262 0.169 Uiso 0.5 1 calc R U P H 1
H41E H 0.4822 0.1044 0.4560 0.169 Uiso 0.5 1 calc R U P H 1
C421 C 0.4404(14) 0.1296(8) 0.4198(8) 0.070(6) Uani 0.5 1 d D U P H 2
H41W H 0.4200 0.1377 0.4532 0.104 Uiso 0.5 1 calc R U P H 2
H41Y H 0.3958 0.1385 0.3900 0.104 Uiso 0.5 1 calc R U P H 2
H41Z H 0.4399 0.1043 0.4191 0.104 Uiso 0.5 1 calc R U P H 2
C412 C 0.6008(8) 0.1350(2) 0.2485(4) 0.074(2) Uani 1 1 d . U . . .
H41F H 0.5462 0.1204 0.2568 0.088 Uiso 1 1 calc R U . . .
H41G H 0.5781 0.1593 0.2464 0.088 Uiso 1 1 calc R U . . .
C413 C 0.6279(11) 0.1243(3) 0.1947(5) 0.090(3) Uani 1 1 d D U . . .
H41H H 0.6883 0.1367 0.1895 0.108 Uiso 0.5 1 calc R U P I 1
H41I H 0.6435 0.0993 0.1965 0.108 Uiso 0.5 1 calc R U P I 1
H480 H 0.6472 0.0997 0.1937 0.108 Uiso 0.5 1 calc R U P J 2
H481 H 0.6792 0.1392 0.1830 0.108 Uiso 0.5 1 calc R U P J 2
C414 C 0.557(2) 0.1301(9) 0.1460(8) 0.090(7) Uani 0.5 1 d D U P K 1
H41J H 0.5818 0.1203 0.1145 0.134 Uiso 0.5 1 calc R U P K 1
H41K H 0.5451 0.1551 0.1401 0.134 Uiso 0.5 1 calc R U P K 1
C415 C 0.462(2) 0.1119(12) 0.1554(13) 0.122(10) Uani 0.5 1 d D U P K 1
H41P H 0.4139 0.1151 0.1243 0.184 Uiso 0.5 1 calc R U P K 1
H41Q H 0.4747 0.0872 0.1612 0.184 Uiso 0.5 1 calc R U P K 1
H41R H 0.4382 0.1219 0.1867 0.184 Uiso 0.5 1 calc R U P K 1
C424 C 0.521(3) 0.1316(10) 0.1612(11) 0.113(11) Uani 0.5 1 d D U P K 2
H41M H 0.4697 0.1264 0.1835 0.169 Uiso 0.5 1 calc R U P K 2
H41N H 0.5158 0.1563 0.1507 0.169 Uiso 0.5 1 calc R U P K 2
C425 C 0.510(4) 0.1092(14) 0.1131(18) 0.19(3) Uani 0.5 1 d D U P K 2
H41S H 0.4464 0.1133 0.0928 0.291 Uiso 0.5 1 calc R U P K 2
H41T H 0.5610 0.1146 0.0911 0.291 Uiso 0.5 1 calc R U P K 2
H41U H 0.5150 0.0848 0.1239 0.291 Uiso 0.5 1 calc R U P K 2
N500 N 0.3735(7) 0.6171(2) 0.2580(4) 0.075(2) Uani 1 1 d D U . . .
C500 C 0.3320(8) 0.6533(2) 0.2546(4) 0.071(2) Uani 1 1 d D U . . .
H500 H 0.3809 0.6693 0.2429 0.085 Uiso 0.580(17) 1 calc R U P L 1
H501 H 0.3198 0.6607 0.2905 0.085 Uiso 0.580(17) 1 calc R U P L 1
H502 H 0.3000 0.6570 0.2868 0.085 Uiso 0.420(17) 1 calc R U P L 2
H503 H 0.3876 0.6695 0.2570 0.085 Uiso 0.420(17) 1 calc R U P L 2
C501 C 0.2352(13) 0.6569(4) 0.2158(6) 0.053(4) Uani 0.580(17) 1 d D U P L 1
H50A H 0.2449 0.6495 0.1796 0.063 Uiso 0.580(17) 1 calc R U P L 1
H50B H 0.1833 0.6427 0.2281 0.063 Uiso 0.580(17) 1 calc R U P L 1
C502 C 0.2079(15) 0.6963(4) 0.2163(7) 0.061(4) Uani 0.580(17) 1 d D U P L 1
H50C H 0.2563 0.7104 0.2003 0.073 Uiso 0.580(17) 1 calc R U P L 1
H50D H 0.2050 0.7044 0.2530 0.073 Uiso 0.580(17) 1 calc R U P L 1
C503 C 0.1041(16) 0.6993(6) 0.1820(9) 0.078(5) Uani 0.580(17) 1 d D U P L 1
H50E H 0.0829 0.7235 0.1808 0.118 Uiso 0.580(17) 1 calc R U P L 1
H50F H 0.1082 0.6911 0.1459 0.118 Uiso 0.580(17) 1 calc R U P L 1
H50G H 0.0573 0.6851 0.1983 0.118 Uiso 0.580(17) 1 calc R U P L 1
C504 C 0.3955(12) 0.6025(4) 0.2066(6) 0.097(3) Uani 1 1 d D U . . .
H50H H 0.4162 0.5781 0.2118 0.117 Uiso 1 1 calc R U . . .
H50I H 0.3362 0.6029 0.1807 0.117 Uiso 1 1 calc R U . . .
C505 C 0.4724(14) 0.6224(4) 0.1857(7) 0.109(4) Uani 1 1 d D U . . .
H504 H 0.5339 0.6195 0.2095 0.130 Uiso 0.580(17) 1 calc R U P L 1
H505 H 0.4553 0.6473 0.1848 0.130 Uiso 0.580(17) 1 calc R U P L 1
H506 H 0.5149 0.6266 0.2193 0.130 Uiso 0.420(17) 1 calc R U P L 2
H507 H 0.4376 0.6446 0.1787 0.130 Uiso 0.420(17) 1 calc R U P L 2
C506 C 0.4867(18) 0.6103(6) 0.1295(8) 0.090(6) Uani 0.580(17) 1 d D U P L 1
H50J H 0.4259 0.6137 0.1053 0.108 Uiso 0.580(17) 1 calc R U P L 1
H50K H 0.5028 0.5854 0.1300 0.108 Uiso 0.580(17) 1 calc R U P L 1
C507 C 0.5704(19) 0.6315(8) 0.1091(12) 0.100(7) Uani 0.580(17) 1 d D U P L 1
H50L H 0.5793 0.6237 0.0733 0.150 Uiso 0.580(17) 1 calc R U P L 1
H50M H 0.5538 0.6561 0.1082 0.150 Uiso 0.580(17) 1 calc R U P L 1
H50N H 0.6305 0.6278 0.1329 0.150 Uiso 0.580(17) 1 calc R U P L 1
C508 C 0.4603(9) 0.6157(3) 0.2998(5) 0.081(3) Uani 1 1 d D U . . .
H554 H 0.5098 0.6316 0.2887 0.097 Uiso 0.580(17) 1 calc R U P L 1
H555 H 0.4875 0.5921 0.2996 0.097 Uiso 0.580(17) 1 calc R U P L 1
H556 H 0.4997 0.5957 0.2912 0.097 Uiso 0.420(17) 1 calc R U P L 2
H557 H 0.4357 0.6103 0.3337 0.097 Uiso 0.420(17) 1 calc R U P L 2
C509 C 0.4473(17) 0.6247(4) 0.3576(7) 0.085(5) Uani 0.580(17) 1 d D U P L 1
H50O H 0.4227 0.6486 0.3591 0.102 Uiso 0.580(17) 1 calc R U P L 1
H50P H 0.3983 0.6090 0.3697 0.102 Uiso 0.580(17) 1 calc R U P L 1
C510 C 0.542(2) 0.6214(6) 0.3953(10) 0.104(7) Uani 0.580(17) 1 d D U P L 1
H51A H 0.5590 0.5967 0.4003 0.125 Uiso 0.580(17) 1 calc R U P L 1
H51B H 0.5950 0.6329 0.3792 0.125 Uiso 0.580(17) 1 calc R U P L 1
C511 C 0.534(4) 0.6371(12) 0.4465(14) 0.160(15) Uani 0.580(17) 1 d D U P L 1
H51C H 0.5951 0.6346 0.4696 0.240 Uiso 0.580(17) 1 calc R U P L 1
H51D H 0.5180 0.6617 0.4416 0.240 Uiso 0.580(17) 1 calc R U P L 1
H51E H 0.4820 0.6256 0.4628 0.240 Uiso 0.580(17) 1 calc R U P L 1
C512 C 0.2888(13) 0.5953(4) 0.2738(8) 0.115(5) Uani 1 1 d D U . . .
H51F H 0.2558 0.6097 0.2982 0.138 Uiso 1 1 calc R U . . .
H51G H 0.2424 0.5924 0.2412 0.138 Uiso 1 1 calc R U . . .
C513 C 0.3015(10) 0.5619(3) 0.2976(5) 0.086(3) Uani 1 1 d D U . . .
H508 H 0.3365 0.5644 0.3338 0.103 Uiso 0.580(17) 1 calc R U P L 1
H509 H 0.3422 0.5476 0.2768 0.103 Uiso 0.580(17) 1 calc R U P L 1
H510 H 0.2968 0.5647 0.3359 0.103 Uiso 0.420(17) 1 calc R U P L 2
H511 H 0.3686 0.5544 0.2944 0.103 Uiso 0.420(17) 1 calc R U P L 2
C514 C 0.2050(13) 0.5430(4) 0.3010(11) 0.076(5) Uani 0.580(17) 1 d D U P L 1
H51H H 0.1661 0.5570 0.3231 0.091 Uiso 0.580(17) 1 calc R U P L 1
H51I H 0.1689 0.5420 0.2649 0.091 Uiso 0.580(17) 1 calc R U P L 1
C515 C 0.2123(16) 0.5060(5) 0.3237(9) 0.064(5) Uani 0.580(17) 1 d D U P L 1
H51J H 0.1471 0.4964 0.3240 0.095 Uiso 0.580(17) 1 calc R U P L 1
H51K H 0.2487 0.4914 0.3016 0.095 Uiso 0.580(17) 1 calc R U P L 1
H51L H 0.2459 0.5065 0.3599 0.095 Uiso 0.580(17) 1 calc R U P L 1
C601 C 0.2637(17) 0.6644(8) 0.2097(10) 0.070(7) Uani 0.420(17) 1 d D U P L 2
H60A H 0.2328 0.6436 0.1920 0.084 Uiso 0.420(17) 1 calc R U P L 2
H60B H 0.2997 0.6764 0.1838 0.084 Uiso 0.420(17) 1 calc R U P L 2
C602 C 0.186(3) 0.6881(10) 0.2246(18) 0.099(12) Uani 0.420(17) 1 d D U P L 2
H60C H 0.2109 0.7012 0.2568 0.119 Uiso 0.420(17) 1 calc R U P L 2
H60D H 0.1300 0.6741 0.2329 0.119 Uiso 0.420(17) 1 calc R U P L 2
C603 C 0.152(5) 0.7131(17) 0.181(2) 0.17(3) Uani 0.420(17) 1 d D U P L 2
H60E H 0.1015 0.7281 0.1918 0.248 Uiso 0.420(17) 1 calc R U P L 2
H60F H 0.2070 0.7273 0.1728 0.248 Uiso 0.420(17) 1 calc R U P L 2
H60G H 0.1261 0.7002 0.1489 0.248 Uiso 0.420(17) 1 calc R U P L 2
C606 C 0.547(3) 0.6262(13) 0.1473(16) 0.126(13) Uani 0.420(17) 1 d D U P L 2
H60H H 0.6013 0.6112 0.1621 0.151 Uiso 0.420(17) 1 calc R U P L 2
H60I H 0.5711 0.6502 0.1527 0.151 Uiso 0.420(17) 1 calc R U P L 2
C607 C 0.540(5) 0.6207(14) 0.0868(17) 0.135(18) Uani 0.420(17) 1 d D U P L 2
H60J H 0.6030 0.6256 0.0749 0.203 Uiso 0.420(17) 1 calc R U P L 2
H60K H 0.5217 0.5967 0.0783 0.203 Uiso 0.420(17) 1 calc R U P L 2
H60L H 0.4910 0.6363 0.0688 0.203 Uiso 0.420(17) 1 calc R U P L 2
C609 C 0.532(3) 0.6472(9) 0.311(3) 0.147(17) Uani 0.420(17) 1 d D U P L 2
H60M H 0.5474 0.6566 0.2767 0.177 Uiso 0.420(17) 1 calc R U P L 2
H60N H 0.4995 0.6658 0.3290 0.177 Uiso 0.420(17) 1 calc R U P L 2
C610 C 0.628(4) 0.6374(15) 0.346(2) 0.155(17) Uani 0.420(17) 1 d D U P L 2
H61A H 0.6471 0.6130 0.3406 0.186 Uiso 0.420(17) 1 calc R U P L 2
H61B H 0.6825 0.6530 0.3399 0.186 Uiso 0.420(17) 1 calc R U P L 2
C611 C 0.592(4) 0.6434(18) 0.399(3) 0.17(2) Uani 0.420(17) 1 d D U P L 2
H61C H 0.6439 0.6384 0.4275 0.250 Uiso 0.420(17) 1 calc R U P L 2
H61D H 0.5715 0.6675 0.4014 0.250 Uiso 0.420(17) 1 calc R U P L 2
H61E H 0.5366 0.6281 0.4021 0.250 Uiso 0.420(17) 1 calc R U P L 2
C614 C 0.236(2) 0.5333(8) 0.2781(9) 0.080(7) Uani 0.420(17) 1 d D U P L 2
H61F H 0.2730 0.5140 0.2643 0.096 Uiso 0.420(17) 1 calc R U P L 2
H61G H 0.1858 0.5413 0.2499 0.096 Uiso 0.420(17) 1 calc R U P L 2
C615 C 0.192(2) 0.5222(11) 0.3273(10) 0.078(8) Uani 0.420(17) 1 d D U P L 2
H61H H 0.1471 0.5030 0.3183 0.117 Uiso 0.420(17) 1 calc R U P L 2
H61I H 0.2438 0.5148 0.3547 0.117 Uiso 0.420(17) 1 calc R U P L 2
H61J H 0.1572 0.5418 0.3404 0.117 Uiso 0.420(17) 1 calc R U P L 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.413(9) . ?
O1 B10 1.433(9) . ?
O2 B5 1.406(9) . ?
O2 C10 1.433(9) . ?
O3 C19 1.411(9) . ?
O3 B9 1.434(9) . ?
O4 B4 1.409(10) . ?
O4 C28 1.436(10) . ?
O5 B3 1.411(10) . ?
O5 C37 1.414(9) . ?
O6 C46 1.424(9) . ?
O6 B2 1.428(9) . ?
O7 C55 1.403(9) . ?
O7 B1 1.417(9) . ?
O8 B6 1.414(9) . ?
O8 C64 1.431(9) . ?
O9 C73 1.403(8) . ?
O9 B11 1.437(9) . ?
O10 B8 1.411(9) . ?
O10 C82 1.418(8) . ?
O11 B7 1.403(11) . ?
O11 C91 1.404(11) . ?
O12 B12 1.404(9) . ?
O12 C100 1.414(9) . ?
B1 B2 1.770(10) . ?
B1 B10 1.784(12) . ?
B1 B5 1.796(12) . ?
B1 B6 1.836(11) . ?
B1 B7 1.850(12) . ?
B2 B8 1.797(11) . ?
B2 B7 1.806(12) . ?
B2 B10 1.827(12) . ?
B2 B3 1.840(12) . ?
B3 B8 1.802(11) . ?
B3 B10 1.803(11) . ?
B3 B4 1.830(11) . ?
B3 B12 1.843(11) . ?
B4 B10 1.796(12) . ?
B4 B9 1.804(11) . ?
B4 B5 1.831(11) . ?
B4 B12 1.851(12) . ?
B5 B6 1.802(11) . ?
B5 B10 1.808(11) . ?
B5 B9 1.811(11) . ?
B6 B11 1.782(10) . ?
B6 B7 1.792(11) . ?
B6 B9 1.820(12) . ?
B7 B11 1.795(12) . ?
B7 B8 1.820(11) . ?
B8 B12 1.810(12) . ?
B8 B11 1.820(11) . ?
B9 B11 1.791(11) . ?
B9 B12 1.792(11) . ?
B11 B12 1.788(11) . ?
C8 F3 1.302(11) . ?
C8 F1 1.329(13) . ?
C8 F2 1.339(12) . ?
C8 C6 1.494(13) . ?
C9 F6 1.295(13) . ?
C9 F4 1.331(12) . ?
C9 F5 1.351(13) . ?
C9 C4 1.475(13) . ?
C9 F6A 1.47(4) . ?
C9 F4A 1.50(4) . ?
C17 F9 1.323(11) . ?
C17 F8 1.342(12) . ?
C17 F7 1.355(12) . ?
C17 C15 1.490(13) . ?
C18 F10A 1.23(4) . ?
C18 F11A 1.21(4) . ?
C18 F10 1.305(11) . ?
C18 F11 1.319(15) . ?
C18 F12 1.370(15) . ?
C18 F12A 1.50(4) . ?
C18 C13 1.501(13) . ?
C26 F13 1.328(9) . ?
C26 F15 1.328(9) . ?
C26 F14 1.360(10) . ?
C26 C22 1.516(12) . ?
C27 F18 1.319(9) . ?
C27 F17 1.333(10) . ?
C27 F16 1.340(10) . ?
C27 C24 1.491(12) . ?
C35 F20 1.318(11) . ?
C35 F19 1.327(12) . ?
C35 F21 1.332(12) . ?
C35 C31 1.487(14) . ?
C36 F23 1.317(11) . ?
C36 F24 1.318(11) . ?
C36 F22 1.344(12) . ?
C36 C33 1.518(12) . ?
C44 F27 1.320(11) . ?
C44 F25 1.328(11) . ?
C44 F26 1.344(9) . ?
C44 C42 1.496(12) . ?
C45 F29 1.303(11) . ?
C45 F28 1.338(11) . ?
C45 F30 1.340(9) . ?
C45 C40 1.495(12) . ?
C53 F32 1.324(10) . ?
C53 F33 1.328(9) . ?
C53 F31 1.354(11) . ?
C53 C49 1.492(12) . ?
C54 F34 1.335(10) . ?
C54 F36 1.342(10) . ?
C54 F35 1.345(10) . ?
C54 C51 1.505(11) . ?
C62 F39 1.330(12) . ?
C62 F38 1.341(11) . ?
C62 F37 1.347(12) . ?
C62 C60 1.505(12) . ?
C63 F41 1.307(12) . ?
C63 F42 1.313(12) . ?
C63 F40 1.346(12) . ?
C63 C58 1.519(14) . ?
C71 F44 1.325(11) . ?
C71 F43 1.325(9) . ?
C71 F45 1.327(10) . ?
C71 C67 1.502(12) . ?
C72 F46 1.300(11) . ?
C72 F48 1.309(11) . ?
C72 F47 1.350(11) . ?
C72 C69 1.508(12) . ?
C80 F49 1.289(11) . ?
C80 F51 1.302(11) . ?
C80 F50 1.374(14) . ?
C80 C76 1.495(12) . ?
C81 F52 1.276(12) . ?
C81 F54 1.312(11) . ?
C81 F53 1.340(14) . ?
C81 C78 1.514(12) . ?
C89 F57 1.333(10) . ?
C89 F55 1.336(10) . ?
C89 F56 1.361(10) . ?
C89 C85 1.498(12) . ?
C90 F58A 1.24(3) . ?
C90 F60A 1.30(4) . ?
C90 F58 1.304(12) . ?
C90 F59 1.320(13) . ?
C90 F60 1.323(14) . ?
C90 F59A 1.36(4) . ?
C90 C87 1.515(11) . ?
C98 F63A 1.25(3) . ?
C98 F62 1.327(10) . ?
C98 F63 1.333(13) . ?
C98 F61 1.363(11) . ?
C98 C96 1.441(13) . ?
C98 F61A 1.45(4) . ?
C99 F66 1.316(11) . ?
C99 F65 1.323(10) . ?
C99 F64 1.328(10) . ?
C99 C94 1.511(12) . ?
C107 F68 1.306(13) . ?
C107 F69 1.308(14) . ?
C107 F67 1.339(13) . ?
C107 F69A 1.42(4) . ?
C107 C105 1.470(16) . ?
C107 F68A 1.48(4) . ?
C107 F67A 1.69(4) . ?
C108 F70A 1.08(3) . ?
C108 F70 1.324(16) . ?
C108 F71 1.328(13) . ?
C108 F72 1.367(15) . ?
C108 F72A 1.48(5) . ?
C108 C103 1.483(17) . ?
C108 F71A 1.75(4) . ?
C1 C2 1.522(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.381(11) . ?
C2 C7 1.393(11) . ?
C3 C4 1.402(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(14) . ?
C5 C6 1.371(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(12) . ?
C7 H7 0.9500 . ?
C10 C11 1.493(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.378(12) . ?
C11 C12 1.405(10) . ?
C12 C13 1.371(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(14) . ?
C14 C15 1.359(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(12) . ?
C16 H16 0.9500 . ?
C19 C20 1.509(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.381(11) . ?
C20 C25 1.382(11) . ?
C21 C22 1.412(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(12) . ?
C23 C24 1.414(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(10) . ?
C25 H25 0.9500 . ?
C28 C29 1.487(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.390(13) . ?
C29 C34 1.401(13) . ?
C30 C31 1.374(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(14) . ?
C32 C33 1.414(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(13) . ?
C34 H34 0.9500 . ?
C37 C38 1.513(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.371(11) . ?
C38 C39 1.390(11) . ?
C39 C40 1.404(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(13) . ?
C41 C42 1.359(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(10) . ?
C43 H43 0.9500 . ?
C46 C47 1.507(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C52 1.391(11) . ?
C47 C48 1.397(11) . ?
C48 C49 1.408(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(13) . ?
C50 C51 1.383(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.357(11) . ?
C52 H52 0.9500 . ?
C55 C56 1.532(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.383(13) . ?
C56 C61 1.401(11) . ?
C57 C58 1.377(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(14) . ?
C59 C60 1.359(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.424(14) . ?
C61 H61 0.9500 . ?
C64 C65 1.494(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.385(11) . ?
C65 C70 1.419(10) . ?
C66 C67 1.402(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.355(13) . ?
C68 C69 1.421(13) . ?
C68 H68 0.9500 . ?
C69 C70 1.361(11) . ?
C70 H70 0.9500 . ?
C73 C74 1.500(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.372(11) . ?
C74 C79 1.388(11) . ?
C75 C76 1.403(11) . ?
C75 H75 0.9500 . ?
C76 C77 1.386(13) . ?
C77 C78 1.372(12) . ?
C77 H77 0.9500 . ?
C78 C79 1.388(11) . ?
C79 H79 0.9500 . ?
C82 C83 1.508(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.370(12) . ?
C83 C88 1.406(9) . ?
C84 C85 1.394(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(11) . ?
C86 C87 1.396(14) . ?
C86 H86 0.9500 . ?
C87 C88 1.417(12) . ?
C88 H88 0.9500 . ?
C91 C92 1.531(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C97 1.391(12) . ?
C92 C93 1.401(13) . ?
C93 C94 1.376(13) . ?
C93 H93 0.9500 . ?
C94 C95 1.387(13) . ?
C95 C96 1.403(13) . ?
C95 H95 0.9500 . ?
C96 C97 1.432(13) . ?
C97 H97 0.9500 . ?
C100 C101 1.503(10) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.382(12) . ?
C101 C106 1.386(12) . ?
C102 C103 1.413(13) . ?
C102 H102 0.9500 . ?
C103 C104 1.349(19) . ?
C104 C105 1.392(18) . ?
C104 H104 0.9500 . ?
C105 C106 1.397(12) . ?
C106 H106 0.9500 . ?
O200 B200 1.404(9) . ?
O200 C200 1.415(9) . ?
O201 B202 1.404(9) . ?
O201 C209 1.423(9) . ?
O202 B208 1.423(9) . ?
O202 C218 1.433(7) . ?
O203 B206 1.422(8) . ?
O203 C227 1.428(9) . ?
O204 B205 1.395(8) . ?
O204 C236 1.413(8) . ?
O205 B203 1.417(8) . ?
O205 C245 1.424(8) . ?
O206 B204 1.416(9) . ?
O206 C254 1.426(8) . ?
O207 B207 1.431(8) . ?
O207 C263 1.432(9) . ?
O208 B201 1.388(8) . ?
O208 C272 1.421(8) . ?
O209 C281 1.416(8) . ?
O209 B209 1.425(8) . ?
O300 C290 1.404(8) . ?
O300 B300 1.414(9) . ?
O301 B301 1.402(8) . ?
O301 C299 1.420(8) . ?
B200 B209 1.778(10) . ?
B200 B203 1.785(9) . ?
B200 B204 1.832(11) . ?
B200 B201 1.843(10) . ?
B200 B202 1.853(11) . ?
B201 B208 1.793(10) . ?
B201 B209 1.799(10) . ?
B201 B207 1.821(10) . ?
B201 B202 1.857(10) . ?
B202 B203 1.784(10) . ?
B202 B208 1.802(10) . ?
B202 B300 1.805(10) . ?
B203 B204 1.804(11) . ?
B203 B205 1.838(10) . ?
B203 B300 1.848(10) . ?
B204 B205 1.794(10) . ?
B204 B206 1.817(10) . ?
B204 B209 1.828(10) . ?
B205 B206 1.820(10) . ?
B205 B300 1.830(10) . ?
B205 B301 1.841(11) . ?
B206 B207 1.783(10) . ?
B206 B209 1.828(10) . ?
B206 B301 1.841(11) . ?
B207 B301 1.792(10) . ?
B207 B208 1.820(11) . ?
B207 B209 1.835(11) . ?
B208 B300 1.815(10) . ?
B208 B301 1.843(10) . ?
B300 B301 1.782(10) . ?
C207 F202 1.327(11) . ?
C207 F200 1.337(10) . ?
C207 F201 1.350(10) . ?
C207 C203 1.499(11) . ?
C208 F205 1.313(9) . ?
C208 F203 1.318(11) . ?
C208 F204 1.350(12) . ?
C208 C205 1.495(12) . ?
C216 F206 1.330(10) . ?
C216 F207 1.333(10) . ?
C216 F208 1.333(10) . ?
C216 C212 1.502(10) . ?
C217 F210 1.320(9) . ?
C217 F209 1.331(9) . ?
C217 F211 1.333(9) . ?
C217 C214 1.496(10) . ?
C225 F313 1.26(3) . ?
C225 F212 1.322(13) . ?
C225 F214 1.336(10) . ?
C225 F213 1.371(14) . ?
C225 F312 1.40(2) . ?
C225 C221 1.514(10) . ?
C226 F316 1.25(2) . ?
C226 F217 1.340(13) . ?
C226 F216 1.342(14) . ?
C226 F215 1.345(15) . ?
C226 F317 1.36(3) . ?
C226 F315 1.37(2) . ?
C226 C223 1.512(11) . ?
C234 F218 1.322(10) . ?
C234 F219 1.326(10) . ?
C234 F220 1.342(9) . ?
C234 C230 1.521(12) . ?
C235 F221 1.324(10) . ?
C235 F222 1.328(10) . ?
C235 F223 1.343(10) . ?
C235 C232 1.505(11) . ?
C243 F326 1.30(2) . ?
C243 F226 1.302(14) . ?
C243 F225 1.307(14) . ?
C243 F324 1.33(2) . ?
C243 F224 1.352(14) . ?
C243 F325 1.36(2) . ?
C243 C239 1.501(11) . ?
C244 F228 1.319(10) . ?
C244 F229 1.331(9) . ?
C244 F227 1.336(11) . ?
C244 C241 1.489(12) . ?
C252 F231 1.303(10) . ?
C252 F230 1.332(10) . ?
C252 F232 1.339(9) . ?
C252 C250 1.501(12) . ?
C253 F233 1.295(10) . ?
C253 F235 1.303(11) . ?
C253 F234 1.322(11) . ?
C253 C248 1.519(12) . ?
C261 F236 1.299(10) . ?
C261 F237 1.325(10) . ?
C261 F238 1.340(9) . ?
C261 C259 1.497(11) . ?
C262 F239 1.301(10) . ?
C262 F241 1.327(9) . ?
C262 F240 1.328(10) . ?
C262 C257 1.490(11) . ?
C270 F243 1.337(11) . ?
C270 F244 1.339(11) . ?
C270 F242 1.343(9) . ?
C270 C268 1.486(14) . ?
C271 F247 1.317(12) . ?
C271 F246 1.320(11) . ?
C271 F245 1.336(10) . ?
C271 C266 1.534(13) . ?
C279 F350 1.26(2) . ?
C279 F250 1.303(14) . ?
C279 F349 1.33(2) . ?
C279 F248 1.331(13) . ?
C279 F249 1.334(13) . ?
C279 F348 1.39(2) . ?
C279 C277 1.521(10) . ?
C288 F252 1.312(10) . ?
C288 F253 1.331(10) . ?
C288 F251 1.359(10) . ?
C288 C286 1.503(12) . ?
C289 F256 1.329(10) . ?
C289 F255 1.338(10) . ?
C289 F254 1.365(10) . ?
C289 C284 1.486(11) . ?
C298 F359 1.19(2) . ?
C298 F358 1.288(18) . ?
C298 F259 1.306(13) . ?
C298 F258 1.335(13) . ?
C298 F257 1.361(13) . ?
C298 F357 1.417(14) . ?
C298 C293 1.504(11) . ?
C296 F261 1.258(15) . ?
C296 F262 1.306(15) . ?
C296 F260 1.365(16) . ?
C296 C295 1.612(18) . ?
F260 C396 1.32(2) . ?
F261 C396 1.38(2) . ?
C396 F362 1.35(2) . ?
C396 C295 1.53(3) . ?
C306 F264 1.324(10) . ?
C306 F263 1.328(10) . ?
C306 F265 1.335(9) . ?
C306 C304 1.518(10) . ?
C307 F268 1.323(11) . ?
C307 F266 1.327(9) . ?
C307 F267 1.328(10) . ?
C307 C302 1.491(12) . ?
C280 F269 1.319(10) . ?
C280 F270 1.321(9) . ?
C280 F271 1.342(10) . ?
C280 C275 1.493(12) . ?
C200 C201 1.506(9) . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C201 C206 1.389(11) . ?
C201 C202 1.410(10) . ?
C202 C203 1.387(10) . ?
C202 H202 0.9500 . ?
C203 C204 1.385(13) . ?
C204 C205 1.375(12) . ?
C204 H204 0.9500 . ?
C205 C206 1.386(10) . ?
C206 H206 0.9500 . ?
C209 C210 1.524(9) . ?
C209 H20C 0.9900 . ?
C209 H20D 0.9900 . ?
C210 C215 1.386(10) . ?
C210 C211 1.400(11) . ?
C211 C212 1.382(10) . ?
C211 H211 0.9500 . ?
C212 C213 1.370(11) . ?
C213 C214 1.398(11) . ?
C213 H213 0.9500 . ?
C214 C215 1.397(10) . ?
C215 H215 0.9500 . ?
C218 C219 1.506(10) . ?
C218 H21A 0.9900 . ?
C218 H21B 0.9900 . ?
C219 C224 1.362(11) . ?
C219 C220 1.428(9) . ?
C220 C221 1.383(11) . ?
C220 H220 0.9500 . ?
C221 C222 1.362(12) . ?
C222 C223 1.382(12) . ?
C222 H222 0.9500 . ?
C223 C224 1.395(11) . ?
C224 H224 0.9500 . ?
C227 C228 1.509(10) . ?
C227 H22A 0.9900 . ?
C227 H22B 0.9900 . ?
C228 C233 1.378(11) . ?
C228 C229 1.399(11) . ?
C229 C230 1.407(10) . ?
C229 H229 0.9500 . ?
C230 C231 1.371(13) . ?
C231 C232 1.376(12) . ?
C231 H231 0.9500 . ?
C232 C233 1.409(11) . ?
C233 H233 0.9500 . ?
C236 C237 1.511(9) . ?
C236 H23A 0.9900 . ?
C236 H23B 0.9900 . ?
C237 C242 1.375(11) . ?
C237 C238 1.406(10) . ?
C238 C239 1.388(11) . ?
C238 H238 0.9500 . ?
C239 C240 1.391(13) . ?
C240 C241 1.356(12) . ?
C240 H240 0.9500 . ?
C241 C242 1.398(10) . ?
C242 H242 0.9500 . ?
C245 C246 1.508(9) . ?
C245 H24A 0.9900 . ?
C245 H24B 0.9900 . ?
C246 C251 1.391(11) . ?
C246 C247 1.401(11) . ?
C247 C248 1.384(10) . ?
C247 H247 0.9500 . ?
C248 C249 1.403(13) . ?
C249 C250 1.396(12) . ?
C249 H249 0.9500 . ?
C250 C251 1.402(10) . ?
C251 H251 0.9500 . ?
C254 C255 1.526(10) . ?
C254 H25A 0.9900 . ?
C254 H25B 0.9900 . ?
C255 C260 1.383(10) . ?
C255 C256 1.386(11) . ?
C256 C257 1.393(11) . ?
C256 H256 0.9500 . ?
C257 C258 1.379(11) . ?
C258 C259 1.379(13) . ?
C258 H258 0.9500 . ?
C259 C260 1.421(11) . ?
C260 H260 0.9500 . ?
C263 C264 1.516(9) . ?
C263 H26A 0.9900 . ?
C263 H26B 0.9900 . ?
C264 C269 1.391(12) . ?
C264 C265 1.405(11) . ?
C265 C266 1.390(11) . ?
C265 H265 0.9500 . ?
C266 C267 1.391(15) . ?
C267 C268 1.365(14) . ?
C267 H267 0.9500 . ?
C268 C269 1.405(10) . ?
C269 H269 0.9500 . ?
C272 C273 1.525(9) . ?
C272 H27A 0.9900 . ?
C272 H27B 0.9900 . ?
C273 C274 1.381(11) . ?
C273 C278 1.411(10) . ?
C274 C275 1.386(10) . ?
C274 H274 0.9500 . ?
C275 C276 1.405(10) . ?
C276 C277 1.391(13) . ?
C276 H276 0.9500 . ?
C277 C278 1.392(11) . ?
C278 H278 0.9500 . ?
C281 C282 1.510(10) . ?
C281 H28Y 0.9900 . ?
C281 H28Z 0.9900 . ?
C282 C283 1.366(10) . ?
C282 C287 1.404(11) . ?
C283 C284 1.404(12) . ?
C283 H283 0.9500 . ?
C284 C285 1.395(13) . ?
C285 C286 1.373(12) . ?
C285 H285 0.9500 . ?
C286 C287 1.391(11) . ?
C287 H287 0.9500 . ?
C290 C291 1.503(9) . ?
C290 H29A 0.9900 . ?
C290 H29B 0.9900 . ?
C291 C292 1.378(10) . ?
C291 C297 1.379(11) . ?
C292 C293 1.396(10) . ?
C292 H292 0.9500 . ?
C293 C294 1.376(13) . ?
C294 C295 1.349(16) . ?
C294 H294 0.9500 . ?
C295 C297 1.387(13) . ?
C297 H297 0.9500 . ?
C299 C300 1.502(9) . ?
C299 H29C 0.9900 . ?
C299 H29D 0.9900 . ?
C300 C301 1.375(11) . ?
C300 C305 1.404(10) . ?
C301 C302 1.410(9) . ?
C301 H301 0.9500 . ?
C302 C303 1.389(11) . ?
C303 C304 1.374(12) . ?
C303 H303 0.9500 . ?
C304 C305 1.392(10) . ?
C305 H305 0.9500 . ?
N400 C412 1.523(11) . ?
N400 C408 1.535(12) . ?
N400 C404 1.537(11) . ?
N400 C400 1.550(9) . ?
C400 C401 1.524(12) . ?
C400 H40A 0.9900 . ?
C400 H40B 0.9900 . ?
C401 C402 1.513(13) . ?
C401 H40C 0.9900 . ?
C401 H40D 0.9900 . ?
C402 C403 1.479(15) . ?
C402 H402 0.9900 . ?
C402 H422 0.9900 . ?
C403 H40E 0.9800 . ?
C403 H40F 0.9800 . ?
C403 H40G 0.9800 . ?
C404 C405 1.511(10) . ?
C404 H40H 0.9900 . ?
C404 H40I 0.9900 . ?
C405 C406 1.521(12) . ?
C405 H40J 0.9900 . ?
C405 H40K 0.9900 . ?
C406 C407 1.509(12) . ?
C406 H40L 0.9900 . ?
C406 H40M 0.9900 . ?
C407 H40N 0.9800 . ?
C407 H40O 0.9800 . ?
C407 H40P 0.9800 . ?
C408 C409 1.499(13) . ?
C408 H40Q 0.9900 . ?
C408 H40R 0.9900 . ?
C409 C410 1.54(2) . ?
C409 H40S 0.9900 . ?
C409 H40T 0.9900 . ?
C410 C411 1.52(2) . ?
C410 C421 1.555(19) . ?
C410 H41A 0.9900 . ?
C410 H41B 0.9900 . ?
C410 H490 0.9900 . ?
C410 H491 0.9900 . ?
C411 H41C 0.9800 . ?
C411 H41D 0.9800 . ?
C411 H41E 0.9800 . ?
C421 H41W 0.9800 . ?
C421 H41Y 0.9800 . ?
C421 H41Z 0.9800 . ?
C412 C413 1.520(19) . ?
C412 H41F 0.9900 . ?
C412 H41G 0.9900 . ?
C413 C414 1.50(2) . ?
C413 C424 1.64(2) . ?
C413 H41H 0.9900 . ?
C413 H41I 0.9900 . ?
C413 H480 0.9900 . ?
C413 H481 0.9900 . ?
C414 C415 1.53(3) . ?
C414 H41J 0.9900 . ?
C414 H41K 0.9900 . ?
C415 H41P 0.9800 . ?
C415 H41Q 0.9800 . ?
C415 H41R 0.9800 . ?
C424 C425 1.49(2) . ?
C424 H41M 0.9900 . ?
C424 H41N 0.9900 . ?
C425 H41S 0.9800 . ?
C425 H41T 0.9800 . ?
C425 H41U 0.9800 . ?
N500 C504 1.490(14) . ?
N500 C508 1.506(12) . ?
N500 C500 1.514(10) . ?
N500 C512 1.542(15) . ?
C500 C601 1.46(2) . ?
C500 C501 1.574(18) . ?
C500 H500 0.9900 . ?
C500 H501 0.9900 . ?
C500 H502 0.9900 . ?
C500 H503 0.9900 . ?
C501 C502 1.570(19) . ?
C501 H50A 0.9900 . ?
C501 H50B 0.9900 . ?
C502 C503 1.59(2) . ?
C502 H50C 0.9900 . ?
C502 H50D 0.9900 . ?
C503 H50E 0.9800 . ?
C503 H50F 0.9800 . ?
C503 H50G 0.9800 . ?
C504 C505 1.470(18) . ?
C504 H50H 0.9900 . ?
C504 H50I 0.9900 . ?
C505 C606 1.52(3) . ?
C505 C506 1.54(2) . ?
C505 H504 0.9900 . ?
C505 H505 0.9900 . ?
C505 H506 0.9900 . ?
C505 H507 0.9900 . ?
C506 C507 1.56(2) . ?
C506 H50J 0.9900 . ?
C506 H50K 0.9900 . ?
C507 H50L 0.9800 . ?
C507 H50M 0.9800 . ?
C507 H50N 0.9800 . ?
C508 C509 1.544(19) . ?
C508 C609 1.58(2) . ?
C508 H554 0.9900 . ?
C508 H555 0.9900 . ?
C508 H556 0.9900 . ?
C508 H557 0.9900 . ?
C509 C510 1.54(2) . ?
C509 H50O 0.9900 . ?
C509 H50P 0.9900 . ?
C510 C511 1.46(3) . ?
C510 H51A 0.9900 . ?
C510 H51B 0.9900 . ?
C511 H51C 0.9800 . ?
C511 H51D 0.9800 . ?
C511 H51E 0.9800 . ?
C512 C513 1.429(15) . ?
C512 H51F 0.9900 . ?
C512 H51G 0.9900 . ?
C513 C614 1.48(2) . ?
C513 C514 1.541(18) . ?
C513 H508 0.9900 . ?
C513 H509 0.9900 . ?
C513 H510 0.9900 . ?
C513 H511 0.9900 . ?
C514 C515 1.542(18) . ?
C514 H51H 0.9900 . ?
C514 H51I 0.9900 . ?
C515 H51J 0.9800 . ?
C515 H51K 0.9800 . ?
C515 H51L 0.9800 . ?
C601 C602 1.50(3) . ?
C601 H60A 0.9900 . ?
C601 H60B 0.9900 . ?
C602 C603 1.51(3) . ?
C602 H60C 0.9900 . ?
C602 H60D 0.9900 . ?
C603 H60E 0.9800 . ?
C603 H60F 0.9800 . ?
C603 H60G 0.9800 . ?
C606 C607 1.54(3) . ?
C606 H60H 0.9900 . ?
C606 H60I 0.9900 . ?
C607 H60J 0.9800 . ?
C607 H60K 0.9800 . ?
C607 H60L 0.9800 . ?
C609 C610 1.56(3) . ?
C609 H60M 0.9900 . ?
C609 H60N 0.9900 . ?
C610 C611 1.52(3) . ?
C610 H61A 0.9900 . ?
C610 H61B 0.9900 . ?
C611 H61C 0.9800 . ?
C611 H61D 0.9800 . ?
C611 H61E 0.9800 . ?
C614 C615 1.52(2) . ?
C614 H61F 0.9900 . ?
C614 H61G 0.9900 . ?
C615 H61H 0.9800 . ?
C615 H61I 0.9800 . ?
C615 H61J 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
C1 O1 B10 119.3(6) . . ?
B5 O2 C10 121.2(6) . . ?
C19 O3 B9 120.8(6) . . ?
B4 O4 C28 121.0(6) . . ?
B3 O5 C37 119.5(6) . . ?
C46 O6 B2 119.7(6) . . ?
C55 O7 B1 122.8(6) . . ?
B6 O8 C64 121.1(6) . . ?
C73 O9 B11 121.4(5) . . ?
B8 O10 C82 121.8(6) . . ?
B7 O11 C91 122.7(7) . . ?
B12 O12 C100 119.7(6) . . ?
O7 B1 B2 117.7(6) . . ?
O7 B1 B10 121.3(6) . . ?
B2 B1 B10 61.9(5) . . ?
O7 B1 B5 124.7(6) . . ?
B2 B1 B5 109.9(6) . . ?
B10 B1 B5 60.7(5) . . ?
O7 B1 B6 124.7(6) . . ?
B2 B1 B6 106.8(5) . . ?
B10 B1 B6 107.5(6) . . ?
B5 B1 B6 59.5(4) . . ?
O7 B1 B7 120.1(7) . . ?
B2 B1 B7 59.8(4) . . ?
B10 B1 B7 108.7(5) . . ?
B5 B1 B7 107.0(5) . . ?
B6 B1 B7 58.2(4) . . ?
O6 B2 B1 125.8(6) . . ?
O6 B2 B8 118.1(6) . . ?
B1 B2 B8 110.0(5) . . ?
O6 B2 B7 123.4(7) . . ?
B1 B2 B7 62.3(4) . . ?
B8 B2 B7 60.7(5) . . ?
O6 B2 B10 122.7(7) . . ?
B1 B2 B10 59.4(4) . . ?
B8 B2 B10 106.7(6) . . ?
B7 B2 B10 108.7(5) . . ?
O6 B2 B3 117.1(6) . . ?
B1 B2 B3 107.8(5) . . ?
B8 B2 B3 59.4(4) . . ?
B7 B2 B3 108.4(5) . . ?
B10 B2 B3 58.9(4) . . ?
O5 B3 B8 117.3(6) . . ?
O5 B3 B10 127.8(6) . . ?
B8 B3 B10 107.5(6) . . ?
O5 B3 B4 123.4(7) . . ?
B8 B3 B4 108.1(5) . . ?
B10 B3 B4 59.2(5) . . ?
O5 B3 B2 124.0(6) . . ?
B8 B3 B2 59.1(5) . . ?
B10 B3 B2 60.2(5) . . ?
B4 B3 B2 107.3(5) . . ?
O5 B3 B12 117.6(6) . . ?
B8 B3 B12 59.5(4) . . ?
B10 B3 B12 107.2(5) . . ?
B4 B3 B12 60.5(4) . . ?
B2 B3 B12 106.5(5) . . ?
O4 B4 B10 114.2(6) . . ?
O4 B4 B9 129.5(7) . . ?
B10 B4 B9 107.3(6) . . ?
O4 B4 B3 118.0(6) . . ?
B10 B4 B3 59.6(4) . . ?
B9 B4 B3 107.0(5) . . ?
O4 B4 B5 121.0(6) . . ?
B10 B4 B5 59.8(5) . . ?
B9 B4 B5 59.7(4) . . ?
B3 B4 B5 107.2(6) . . ?
O4 B4 B12 127.8(7) . . ?
B10 B4 B12 107.2(6) . . ?
B9 B4 B12 58.7(4) . . ?
B3 B4 B12 60.1(4) . . ?
B5 B4 B12 106.5(5) . . ?
O2 B5 B1 121.1(6) . . ?
O2 B5 B6 125.9(6) . . ?
B1 B5 B6 61.3(5) . . ?
O2 B5 B10 117.9(6) . . ?
B1 B5 B10 59.3(5) . . ?
B6 B5 B10 107.9(5) . . ?
O2 B5 B9 124.7(6) . . ?
B1 B5 B9 108.9(5) . . ?
B6 B5 B9 60.5(4) . . ?
B10 B5 B9 106.5(5) . . ?
O2 B5 B4 118.9(6) . . ?
B1 B5 B4 107.6(5) . . ?
B6 B5 B4 108.2(5) . . ?
B10 B5 B4 59.1(4) . . ?
B9 B5 B4 59.4(4) . . ?
O8 B6 B11 127.5(6) . . ?
O8 B6 B7 122.8(7) . . ?
B11 B6 B7 60.3(4) . . ?
O8 B6 B5 116.4(6) . . ?
B11 B6 B5 108.2(5) . . ?
B7 B6 B5 109.3(5) . . ?
O8 B6 B9 123.4(6) . . ?
B11 B6 B9 59.6(4) . . ?
B7 B6 B9 108.3(5) . . ?
B5 B6 B9 60.0(4) . . ?
O8 B6 B1 117.5(6) . . ?
B11 B6 B1 108.2(5) . . ?
B7 B6 B1 61.3(4) . . ?
B5 B6 B1 59.2(4) . . ?
B9 B6 B1 106.8(5) . . ?
O11 B7 B6 119.7(6) . . ?
O11 B7 B11 115.9(7) . . ?
B6 B7 B11 59.6(4) . . ?
O11 B7 B2 127.3(7) . . ?
B6 B7 B2 107.1(6) . . ?
B11 B7 B2 107.5(6) . . ?
O11 B7 B8 120.4(6) . . ?
B6 B7 B8 107.7(6) . . ?
B11 B7 B8 60.5(4) . . ?
B2 B7 B8 59.4(5) . . ?
O11 B7 B1 128.0(7) . . ?
B6 B7 B1 60.5(4) . . ?
B11 B7 B1 107.0(6) . . ?
B2 B7 B1 57.9(4) . . ?
B8 B7 B1 105.5(6) . . ?
O10 B8 B2 125.4(6) . . ?
O10 B8 B3 124.7(6) . . ?
B2 B8 B3 61.5(5) . . ?
O10 B8 B12 119.4(6) . . ?
B2 B8 B12 109.7(6) . . ?
B3 B8 B12 61.4(5) . . ?
O10 B8 B11 117.8(6) . . ?
B2 B8 B11 106.8(5) . . ?
B3 B8 B11 107.9(5) . . ?
B12 B8 B11 59.0(4) . . ?
O10 B8 B7 119.8(6) . . ?
B2 B8 B7 59.9(4) . . ?
B3 B8 B7 109.5(5) . . ?
B12 B8 B7 107.8(5) . . ?
B11 B8 B7 59.1(4) . . ?
O3 B9 B11 123.1(6) . . ?
O3 B9 B12 124.7(6) . . ?
B11 B9 B12 59.9(4) . . ?
O3 B9 B4 121.6(7) . . ?
B11 B9 B4 109.2(5) . . ?
B12 B9 B4 61.9(4) . . ?
O3 B9 B5 118.2(6) . . ?
B11 B9 B5 107.4(6) . . ?
B12 B9 B5 109.9(5) . . ?
B4 B9 B5 60.9(4) . . ?
O3 B9 B6 119.0(6) . . ?
B11 B9 B6 59.1(4) . . ?
B12 B9 B6 107.9(5) . . ?
B4 B9 B6 108.6(5) . . ?
B5 B9 B6 59.5(4) . . ?
O1 B10 B1 121.7(6) . . ?
O1 B10 B4 123.3(7) . . ?
B1 B10 B4 109.7(6) . . ?
O1 B10 B3 116.5(6) . . ?
B1 B10 B3 108.8(6) . . ?
B4 B10 B3 61.1(4) . . ?
O1 B10 B5 127.7(6) . . ?
B1 B10 B5 60.0(4) . . ?
B4 B10 B5 61.1(5) . . ?
B3 B10 B5 109.4(5) . . ?
O1 B10 B2 116.4(6) . . ?
B1 B10 B2 58.7(4) . . ?
B4 B10 B2 109.4(5) . . ?
B3 B10 B2 60.9(5) . . ?
B5 B10 B2 106.9(5) . . ?
O9 B11 B6 117.2(6) . . ?
O9 B11 B12 122.2(6) . . ?
B6 B11 B12 109.8(6) . . ?
O9 B11 B9 117.9(6) . . ?
B6 B11 B9 61.3(4) . . ?
B12 B11 B9 60.1(5) . . ?
O9 B11 B7 121.6(7) . . ?
B6 B11 B7 60.1(4) . . ?
B12 B11 B7 110.0(6) . . ?
B9 B11 B7 109.5(5) . . ?
O9 B11 B8 126.6(6) . . ?
B6 B11 B8 108.1(5) . . ?
B12 B11 B8 60.2(4) . . ?
B9 B11 B8 107.8(5) . . ?
B7 B11 B8 60.5(4) . . ?
O12 B12 B11 121.2(6) . . ?
O12 B12 B9 118.4(6) . . ?
B11 B12 B9 60.1(4) . . ?
O12 B12 B8 125.2(6) . . ?
B11 B12 B8 60.8(4) . . ?
B9 B12 B8 108.2(5) . . ?
O12 B12 B3 124.8(6) . . ?
B11 B12 B3 107.6(6) . . ?
B9 B12 B3 107.0(5) . . ?
B8 B12 B3 59.1(4) . . ?
O12 B12 B4 120.6(6) . . ?
B11 B12 B4 107.3(5) . . ?
B9 B12 B4 59.4(4) . . ?
B8 B12 B4 106.9(6) . . ?
B3 B12 B4 59.4(4) . . ?
F3 C8 F1 108.0(9) . . ?
F3 C8 F2 107.9(10) . . ?
F1 C8 F2 105.6(9) . . ?
F3 C8 C6 113.8(7) . . ?
F1 C8 C6 110.9(10) . . ?
F2 C8 C6 110.3(8) . . ?
F6 C9 F4 110.4(12) . . ?
F6 C9 F5 107.7(12) . . ?
F4 C9 F5 100.6(9) . . ?
F6 C9 C4 112.4(9) . . ?
F4 C9 C4 113.4(9) . . ?
F5 C9 C4 111.7(9) . . ?
C4 C9 F6A 109.3(16) . . ?
C4 C9 F4A 100.5(17) . . ?
F6A C9 F4A 92(2) . . ?
F9 C17 F8 110.9(9) . . ?
F9 C17 F7 106.1(9) . . ?
F8 C17 F7 103.8(9) . . ?
F9 C17 C15 111.7(9) . . ?
F8 C17 C15 111.7(8) . . ?
F7 C17 C15 112.2(8) . . ?
F10A C18 F11A 114(3) . . ?
F10 C18 F11 110.2(12) . . ?
F10 C18 F12 101.7(12) . . ?
F11 C18 F12 105.1(14) . . ?
F10A C18 F12A 104(3) . . ?
F11A C18 F12A 107(2) . . ?
F10A C18 C13 118(2) . . ?
F11A C18 C13 109.2(18) . . ?
F10 C18 C13 115.7(10) . . ?
F11 C18 C13 110.7(11) . . ?
F12 C18 C13 112.6(10) . . ?
F12A C18 C13 103.6(17) . . ?
F13 C26 F15 108.9(7) . . ?
F13 C26 F14 105.0(7) . . ?
F15 C26 F14 106.7(7) . . ?
F13 C26 C22 113.4(6) . . ?
F15 C26 C22 111.5(7) . . ?
F14 C26 C22 110.9(7) . . ?
F18 C27 F17 108.4(7) . . ?
F18 C27 F16 105.8(7) . . ?
F17 C27 F16 106.5(8) . . ?
F18 C27 C24 113.2(7) . . ?
F17 C27 C24 111.5(7) . . ?
F16 C27 C24 111.0(6) . . ?
F20 C35 F19 107.0(9) . . ?
F20 C35 F21 106.9(10) . . ?
F19 C35 F21 104.8(10) . . ?
F20 C35 C31 112.7(8) . . ?
F19 C35 C31 112.3(9) . . ?
F21 C35 C31 112.6(8) . . ?
F23 C36 F24 108.1(9) . . ?
F23 C36 F22 105.7(8) . . ?
F24 C36 F22 106.1(9) . . ?
F23 C36 C33 111.6(8) . . ?
F24 C36 C33 112.7(8) . . ?
F22 C36 C33 112.1(8) . . ?
F27 C44 F25 106.1(9) . . ?
F27 C44 F26 106.9(8) . . ?
F25 C44 F26 105.1(8) . . ?
F27 C44 C42 112.8(7) . . ?
F25 C44 C42 113.0(7) . . ?
F26 C44 C42 112.3(8) . . ?
F29 C45 F28 107.5(9) . . ?
F29 C45 F30 104.9(8) . . ?
F28 C45 F30 105.0(7) . . ?
F29 C45 C40 114.1(8) . . ?
F28 C45 C40 111.7(8) . . ?
F30 C45 C40 113.0(8) . . ?
F32 C53 F33 108.3(7) . . ?
F32 C53 F31 105.7(8) . . ?
F33 C53 F31 104.2(7) . . ?
F32 C53 C49 113.0(6) . . ?
F33 C53 C49 113.7(8) . . ?
F31 C53 C49 111.3(7) . . ?
F34 C54 F36 105.8(8) . . ?
F34 C54 F35 106.9(7) . . ?
F36 C54 F35 106.5(7) . . ?
F34 C54 C51 112.2(7) . . ?
F36 C54 C51 111.8(7) . . ?
F35 C54 C51 113.3(8) . . ?
F39 C62 F38 108.4(8) . . ?
F39 C62 F37 105.5(7) . . ?
F38 C62 F37 104.5(10) . . ?
F39 C62 C60 112.4(9) . . ?
F38 C62 C60 113.2(7) . . ?
F37 C62 C60 112.2(8) . . ?
F41 C63 F42 106.5(10) . . ?
F41 C63 F40 110.2(10) . . ?
F42 C63 F40 104.2(9) . . ?
F41 C63 C58 111.1(9) . . ?
F42 C63 C58 113.5(8) . . ?
F40 C63 C58 111.1(10) . . ?
F44 C71 F43 108.1(8) . . ?
F44 C71 F45 104.1(8) . . ?
F43 C71 F45 107.3(7) . . ?
F44 C71 C67 112.4(7) . . ?
F43 C71 C67 112.6(8) . . ?
F45 C71 C67 111.9(8) . . ?
F46 C72 F48 109.7(8) . . ?
F46 C72 F47 104.9(8) . . ?
F48 C72 F47 104.8(9) . . ?
F46 C72 C69 113.9(9) . . ?
F48 C72 C69 112.5(7) . . ?
F47 C72 C69 110.3(7) . . ?
F49 C80 F51 113.3(10) . . ?
F49 C80 F50 101.0(11) . . ?
F51 C80 F50 102.5(10) . . ?
F49 C80 C76 112.6(8) . . ?
F51 C80 C76 113.6(9) . . ?
F50 C80 C76 112.7(9) . . ?
F52 C81 F54 109.6(10) . . ?
F52 C81 F53 108.2(11) . . ?
F54 C81 F53 104.7(11) . . ?
F52 C81 C78 113.2(8) . . ?
F54 C81 C78 110.8(9) . . ?
F53 C81 C78 109.9(9) . . ?
F57 C89 F55 108.3(8) . . ?
F57 C89 F56 105.9(8) . . ?
F55 C89 F56 104.6(7) . . ?
F57 C89 C85 112.2(7) . . ?
F55 C89 C85 113.7(8) . . ?
F56 C89 C85 111.5(7) . . ?
F58A C90 F60A 111(2) . . ?
F58 C90 F59 106.4(11) . . ?
F58 C90 F60 106.3(12) . . ?
F59 C90 F60 105.2(12) . . ?
F58A C90 F59A 106(3) . . ?
F60A C90 F59A 106(2) . . ?
F58A C90 C87 112.4(14) . . ?
F60A C90 C87 111.3(19) . . ?
F58 C90 C87 114.2(9) . . ?
F59 C90 C87 111.1(10) . . ?
F60 C90 C87 113.0(9) . . ?
F59A C90 C87 109.0(12) . . ?
F62 C98 F63 104.3(10) . . ?
F62 C98 F61 106.7(9) . . ?
F63 C98 F61 107.0(10) . . ?
F63A C98 C96 135(3) . . ?
F62 C98 C96 112.6(8) . . ?
F63 C98 C96 113.0(11) . . ?
F61 C98 C96 112.6(8) . . ?
F63A C98 F61A 101(3) . . ?
C96 C98 F61A 114(2) . . ?
F66 C99 F65 105.9(8) . . ?
F66 C99 F64 106.6(8) . . ?
F65 C99 F64 105.3(8) . . ?
F66 C99 C94 112.8(7) . . ?
F65 C99 C94 113.1(8) . . ?
F64 C99 C94 112.4(7) . . ?
F68 C107 F69 108.0(15) . . ?
F68 C107 F67 102.3(11) . . ?
F69 C107 F67 107.7(13) . . ?
F68 C107 C105 114.1(10) . . ?
F69 C107 C105 112.2(10) . . ?
F67 C107 C105 111.9(12) . . ?
F69A C107 C105 160(2) . . ?
F69A C107 F68A 92(2) . . ?
C105 C107 F68A 103.2(17) . . ?
F69A C107 F67A 83(2) . . ?
C105 C107 F67A 111.5(14) . . ?
F68A C107 F67A 78.2(18) . . ?
F70 C108 F71 109.9(15) . . ?
F70 C108 F72 104.7(13) . . ?
F71 C108 F72 101.9(12) . . ?
F70A C108 F72A 114(3) . . ?
F70A C108 C103 138(2) . . ?
F70 C108 C103 116.9(11) . . ?
F71 C108 C103 110.4(10) . . ?
F72 C108 C103 111.7(13) . . ?
F72A C108 C103 106.1(19) . . ?
F70A C108 F71A 94.2(18) . . ?
F72A C108 F71A 80(2) . . ?
C103 C108 F71A 102.3(12) . . ?
O1 C1 C2 106.7(6) . . ?
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 . . ?
C3 C2 C7 118.9(7) . . ?
C3 C2 C1 121.9(7) . . ?
C7 C2 C1 119.1(7) . . ?
C2 C3 C4 121.1(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 C9 121.7(8) . . ?
C3 C4 C9 119.0(9) . . ?
C6 C5 C4 120.0(8) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.3(9) . . ?
C5 C6 C8 119.6(8) . . ?
C7 C6 C8 120.1(8) . . ?
C2 C7 C6 120.3(8) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O2 C10 C11 111.0(6) . . ?
O2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
O2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C16 C11 C12 120.0(7) . . ?
C16 C11 C10 121.2(7) . . ?
C12 C11 C10 118.8(7) . . ?
C13 C12 C11 119.6(8) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.7(8) . . ?
C12 C13 C18 117.6(9) . . ?
C14 C13 C18 121.7(8) . . ?
C15 C14 C13 120.2(8) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.6(8) . . ?
C14 C15 C17 122.0(8) . . ?
C16 C15 C17 117.3(8) . . ?
C11 C16 C15 118.8(7) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
O3 C19 C20 109.5(6) . . ?
O3 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
O3 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C21 C20 C25 120.9(7) . . ?
C21 C20 C19 120.3(7) . . ?
C25 C20 C19 118.8(7) . . ?
C20 C21 C22 119.0(7) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 121.4(8) . . ?
C23 C22 C26 121.2(7) . . ?
C21 C22 C26 117.3(7) . . ?
C22 C23 C24 118.9(7) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.8(7) . . ?
C25 C24 C27 120.0(7) . . ?
C23 C24 C27 120.2(7) . . ?
C20 C25 C24 120.1(7) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
O4 C28 C29 112.0(7) . . ?
O4 C28 H28A 109.2 . . ?
C29 C28 H28A 109.2 . . ?
O4 C28 H28B 109.2 . . ?
C29 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C34 118.7(9) . . ?
C30 C29 C28 121.7(8) . . ?
C34 C29 C28 119.6(8) . . ?
C31 C30 C29 121.1(8) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 122.1(9) . . ?
C30 C31 C35 119.0(9) . . ?
C32 C31 C35 118.8(9) . . ?
C31 C32 C33 116.7(9) . . ?
C31 C32 H32 121.6 . . ?
C33 C32 H32 121.6 . . ?
C34 C33 C32 121.8(8) . . ?
C34 C33 C36 120.5(9) . . ?
C32 C33 C36 117.6(9) . . ?
C33 C34 C29 119.5(8) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
O5 C37 C38 110.3(6) . . ?
O5 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
O5 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C43 C38 C39 119.6(7) . . ?
C43 C38 C37 120.0(7) . . ?
C39 C38 C37 120.3(7) . . ?
C38 C39 C40 118.7(8) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C41 C40 C39 121.0(8) . . ?
C41 C40 C45 121.1(7) . . ?
C39 C40 C45 117.8(8) . . ?
C42 C41 C40 119.7(7) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 120.2(8) . . ?
C41 C42 C44 120.9(7) . . ?
C43 C42 C44 118.5(8) . . ?
C38 C43 C42 120.8(8) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
O6 C46 C47 108.7(6) . . ?
O6 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
O6 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.3 . . ?
C52 C47 C48 119.5(7) . . ?
C52 C47 C46 120.1(7) . . ?
C48 C47 C46 120.4(7) . . ?
C47 C48 C49 118.5(7) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C50 C49 C48 121.2(8) . . ?
C50 C49 C53 121.2(7) . . ?
C48 C49 C53 117.5(7) . . ?
C51 C50 C49 118.1(7) . . ?
C51 C50 H50 120.9 . . ?
C49 C50 H50 120.9 . . ?
C52 C51 C50 121.7(8) . . ?
C52 C51 C54 118.6(8) . . ?
C50 C51 C54 119.6(7) . . ?
C51 C52 C47 120.9(8) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
O7 C55 C56 107.6(6) . . ?
O7 C55 H55A 110.2 . . ?
C56 C55 H55A 110.2 . . ?
O7 C55 H55B 110.2 . . ?
C56 C55 H55B 110.2 . . ?
H55A C55 H55B 108.5 . . ?
C57 C56 C61 119.9(8) . . ?
C57 C56 C55 120.9(7) . . ?
C61 C56 C55 119.2(8) . . ?
C58 C57 C56 120.9(8) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 121.4(9) . . ?
C57 C58 C63 120.0(9) . . ?
C59 C58 C63 118.6(9) . . ?
C60 C59 C58 117.2(9) . . ?
C60 C59 H59 121.4 . . ?
C58 C59 H59 121.4 . . ?
C59 C60 C61 123.8(8) . . ?
C59 C60 C62 120.5(9) . . ?
C61 C60 C62 115.7(10) . . ?
C56 C61 C60 116.7(9) . . ?
C56 C61 H61 121.6 . . ?
C60 C61 H61 121.6 . . ?
O8 C64 C65 109.3(6) . . ?
O8 C64 H64A 109.8 . . ?
C65 C64 H64A 109.8 . . ?
O8 C64 H64B 109.8 . . ?
C65 C64 H64B 109.8 . . ?
H64A C64 H64B 108.3 . . ?
C66 C65 C70 119.1(7) . . ?
C66 C65 C64 121.7(7) . . ?
C70 C65 C64 119.3(7) . . ?
C65 C66 C67 120.2(8) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 H66 119.9 . . ?
C68 C67 C66 120.5(8) . . ?
C68 C67 C71 120.6(7) . . ?
C66 C67 C71 118.8(8) . . ?
C67 C68 C69 119.9(7) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.1(8) . . ?
C70 C69 C72 121.0(8) . . ?
C68 C69 C72 118.8(7) . . ?
C69 C70 C65 120.2(8) . . ?
C69 C70 H70 119.9 . . ?
C65 C70 H70 119.9 . . ?
O9 C73 C74 110.4(6) . . ?
O9 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
O9 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C75 C74 C79 120.3(7) . . ?
C75 C74 C73 120.2(7) . . ?
C79 C74 C73 119.5(7) . . ?
C74 C75 C76 119.3(8) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C77 C76 C75 120.3(7) . . ?
C77 C76 C80 121.8(8) . . ?
C75 C76 C80 117.6(8) . . ?
C78 C77 C76 119.6(7) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 120.4(8) . . ?
C77 C78 C81 120.3(8) . . ?
C79 C78 C81 118.9(8) . . ?
C74 C79 C78 119.9(7) . . ?
C74 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
O10 C82 C83 108.6(6) . . ?
O10 C82 H82A 110.0 . . ?
C83 C82 H82A 110.0 . . ?
O10 C82 H82B 110.0 . . ?
C83 C82 H82B 110.0 . . ?
H82A C82 H82B 108.3 . . ?
C84 C83 C88 119.1(7) . . ?
C84 C83 C82 122.2(6) . . ?
C88 C83 C82 118.6(7) . . ?
C83 C84 C85 121.4(7) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C86 C85 C84 121.2(8) . . ?
C86 C85 C89 121.1(8) . . ?
C84 C85 C89 117.8(7) . . ?
C85 C86 C87 117.9(8) . . ?
C85 C86 H86 121.1 . . ?
C87 C86 H86 121.1 . . ?
C86 C87 C88 121.5(7) . . ?
C86 C87 C90 119.5(8) . . ?
C88 C87 C90 119.0(8) . . ?
C83 C88 C87 118.9(8) . . ?
C83 C88 H88 120.6 . . ?
C87 C88 H88 120.6 . . ?
O11 C91 C92 111.0(7) . . ?
O11 C91 H91A 109.4 . . ?
C92 C91 H91A 109.4 . . ?
O11 C91 H91B 109.4 . . ?
C92 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C97 C92 C93 118.8(8) . . ?
C97 C92 C91 119.8(8) . . ?
C93 C92 C91 121.3(8) . . ?
C94 C93 C92 119.9(8) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C93 C94 C95 122.7(9) . . ?
C93 C94 C99 117.6(8) . . ?
C95 C94 C99 119.6(8) . . ?
C94 C95 C96 118.7(8) . . ?
C94 C95 H95 120.7 . . ?
C96 C95 H95 120.7 . . ?
C95 C96 C97 118.8(8) . . ?
C95 C96 C98 119.8(8) . . ?
C97 C96 C98 121.4(8) . . ?
C92 C97 C96 121.1(8) . . ?
C92 C97 H97 119.5 . . ?
C96 C97 H97 119.5 . . ?
O12 C100 C101 110.9(7) . . ?
O12 C100 H10C 109.4 . . ?
C101 C100 H10C 109.4 . . ?
O12 C100 H10D 109.4 . . ?
C101 C100 H10D 109.4 . . ?
H10C C100 H10D 108.0 . . ?
C102 C101 C106 120.8(8) . . ?
C102 C101 C100 118.5(8) . . ?
C106 C101 C100 120.6(7) . . ?
C101 C102 C103 117.8(10) . . ?
C101 C102 H102 121.1 . . ?
C103 C102 H102 121.1 . . ?
C104 C103 C102 122.2(10) . . ?
C104 C103 C108 118.7(9) . . ?
C102 C103 C108 119.1(12) . . ?
C103 C104 C105 119.6(9) . . ?
C103 C104 H104 120.2 . . ?
C105 C104 H104 120.2 . . ?
C104 C105 C106 119.8(10) . . ?
C104 C105 C107 119.6(9) . . ?
C106 C105 C107 120.6(11) . . ?
C101 C106 C105 119.8(9) . . ?
C101 C106 H106 120.1 . . ?
C105 C106 H106 120.1 . . ?
B200 O200 C200 122.5(6) . . ?
B202 O201 C209 121.7(6) . . ?
B208 O202 C218 120.0(5) . . ?
B206 O203 C227 121.3(6) . . ?
B205 O204 C236 123.1(6) . . ?
B203 O205 C245 119.2(5) . . ?
B204 O206 C254 120.0(5) . . ?
B207 O207 C263 118.2(6) . . ?
B201 O208 C272 121.1(6) . . ?
C281 O209 B209 120.8(5) . . ?
C290 O300 B300 121.1(5) . . ?
B301 O301 C299 122.5(5) . . ?
O200 B200 B209 117.6(5) . . ?
O200 B200 B203 125.3(5) . . ?
B209 B200 B203 108.4(5) . . ?
O200 B200 B204 120.9(6) . . ?
B209 B200 B204 60.8(4) . . ?
B203 B200 B204 59.8(4) . . ?
O200 B200 B201 120.5(5) . . ?
B209 B200 B201 59.5(4) . . ?
B203 B200 B201 107.3(5) . . ?
B204 B200 B201 107.8(5) . . ?
O200 B200 B202 125.3(6) . . ?
B209 B200 B202 107.8(5) . . ?
B203 B200 B202 58.7(4) . . ?
B204 B200 B202 106.8(5) . . ?
B201 B200 B202 60.3(4) . . ?
O208 B201 B208 114.9(6) . . ?
O208 B201 B209 127.6(6) . . ?
B208 B201 B209 109.5(5) . . ?
O208 B201 B207 121.7(5) . . ?
B208 B201 B207 60.5(4) . . ?
B209 B201 B207 60.9(4) . . ?
O208 B201 B200 126.1(5) . . ?
B208 B201 B200 108.1(5) . . ?
B209 B201 B200 58.4(4) . . ?
B207 B201 B200 106.9(5) . . ?
O208 B201 B202 119.2(6) . . ?
B208 B201 B202 59.1(4) . . ?
B209 B201 B202 106.7(5) . . ?
B207 B201 B202 106.4(5) . . ?
B200 B201 B202 60.1(4) . . ?
O201 B202 B203 116.3(5) . . ?
O201 B202 B208 127.6(6) . . ?
B203 B202 B208 109.7(5) . . ?
O201 B202 B300 123.7(6) . . ?
B203 B202 B300 62.0(4) . . ?
B208 B202 B300 60.4(4) . . ?
O201 B202 B200 116.9(5) . . ?
B203 B202 B200 58.8(4) . . ?
B208 B202 B200 107.3(5) . . ?
B300 B202 B200 108.0(5) . . ?
O201 B202 B201 124.3(5) . . ?
B203 B202 B201 106.8(5) . . ?
B208 B202 B201 58.7(4) . . ?
B300 B202 B201 106.7(5) . . ?
B200 B202 B201 59.6(4) . . ?
O205 B203 B202 123.5(6) . . ?
O205 B203 B200 119.9(5) . . ?
B202 B203 B200 62.6(4) . . ?
O205 B203 B204 117.6(5) . . ?
B202 B203 B204 111.0(5) . . ?
B200 B203 B204 61.4(4) . . ?
O205 B203 B205 120.0(5) . . ?
B202 B203 B205 108.5(5) . . ?
B200 B203 B205 108.7(5) . . ?
B204 B203 B205 59.0(4) . . ?
O205 B203 B300 124.5(5) . . ?
B202 B203 B300 59.6(4) . . ?
B200 B203 B300 109.1(5) . . ?
B204 B203 B300 107.3(5) . . ?
B205 B203 B300 59.5(4) . . ?
O206 B204 B205 125.0(6) . . ?
O206 B204 B203 125.5(6) . . ?
B205 B204 B203 61.4(4) . . ?
O206 B204 B206 120.9(6) . . ?
B205 B204 B206 60.5(4) . . ?
B203 B204 B206 108.3(5) . . ?
O206 B204 B209 118.1(6) . . ?
B205 B204 B209 108.3(5) . . ?
B203 B204 B209 105.4(5) . . ?
B206 B204 B209 60.2(4) . . ?
O206 B204 B200 119.9(6) . . ?
B205 B204 B200 108.6(5) . . ?
B203 B204 B200 58.8(4) . . ?
B206 B204 B200 107.1(5) . . ?
B209 B204 B200 58.1(4) . . ?
O204 B205 B204 116.6(5) . . ?
O204 B205 B206 120.9(5) . . ?
B204 B205 B206 60.4(4) . . ?
O204 B205 B300 125.7(6) . . ?
B204 B205 B300 108.5(5) . . ?
B206 B205 B300 106.6(5) . . ?
O204 B205 B203 121.1(6) . . ?
B204 B205 B203 59.6(4) . . ?
B206 B205 B203 106.7(5) . . ?
B300 B205 B203 60.5(4) . . ?
O204 B205 B301 125.6(6) . . ?
B204 B205 B301 108.9(5) . . ?
B206 B205 B301 60.4(4) . . ?
B300 B205 B301 58.1(4) . . ?
B203 B205 B301 106.6(5) . . ?
O203 B206 B207 115.9(5) . . ?
O203 B206 B204 127.6(6) . . ?
B207 B206 B204 109.2(5) . . ?
O203 B206 B205 124.4(5) . . ?
B207 B206 B205 108.0(5) . . ?
B204 B206 B205 59.1(4) . . ?
O203 B206 B209 123.0(6) . . ?
B207 B206 B209 61.1(4) . . ?
B204 B206 B209 60.2(4) . . ?
B205 B206 B209 107.2(5) . . ?
O203 B206 B301 117.2(6) . . ?
B207 B206 B301 59.2(4) . . ?
B204 B206 B301 107.9(5) . . ?
B205 B206 B301 60.4(4) . . ?
B209 B206 B301 107.8(5) . . ?
O207 B207 B206 123.4(5) . . ?
O207 B207 B301 118.4(5) . . ?
B206 B207 B301 62.0(4) . . ?
O207 B207 B208 117.2(6) . . ?
B206 B207 B208 110.4(5) . . ?
B301 B207 B208 61.4(4) . . ?
O207 B207 B201 120.7(5) . . ?
B206 B207 B201 108.9(5) . . ?
B301 B207 B201 109.1(5) . . ?
B208 B207 B201 59.0(4) . . ?
O207 B207 B209 125.7(6) . . ?
B206 B207 B209 60.7(4) . . ?
B301 B207 B209 109.6(5) . . ?
B208 B207 B209 106.7(5) . . ?
B201 B207 B209 58.9(4) . . ?
O202 B208 B201 125.9(5) . . ?
O202 B208 B202 122.0(6) . . ?
B201 B208 B202 62.2(4) . . ?
O202 B208 B300 117.9(5) . . ?
B201 B208 B300 109.1(5) . . ?
B202 B208 B300 59.9(4) . . ?
O202 B208 B207 124.5(5) . . ?
B201 B208 B207 60.5(4) . . ?
B202 B208 B207 108.8(5) . . ?
B300 B208 B207 105.4(5) . . ?
O202 B208 B301 118.5(5) . . ?
B201 B208 B301 108.0(5) . . ?
B202 B208 B301 107.1(5) . . ?
B300 B208 B301 58.3(4) . . ?
B207 B208 B301 58.6(4) . . ?
O209 B209 B200 126.7(5) . . ?
O209 B209 B201 120.2(5) . . ?
B200 B209 B201 62.1(4) . . ?
O209 B209 B204 125.3(5) . . ?
B200 B209 B204 61.1(4) . . ?
B201 B209 B204 110.0(5) . . ?
O209 B209 B206 118.0(5) . . ?
B200 B209 B206 109.0(5) . . ?
B201 B209 B206 107.8(5) . . ?
B204 B209 B206 59.6(4) . . ?
O209 B209 B207 116.1(5) . . ?
B200 B209 B207 109.1(5) . . ?
B201 B209 B207 60.1(4) . . ?
B204 B209 B207 106.5(5) . . ?
B206 B209 B207 58.2(4) . . ?
O300 B300 B301 125.4(5) . . ?
O300 B300 B202 118.0(6) . . ?
B301 B300 B202 109.7(5) . . ?
O300 B300 B208 124.0(6) . . ?
B301 B300 B208 61.6(4) . . ?
B202 B300 B208 59.7(4) . . ?
O300 B300 B205 121.3(6) . . ?
B301 B300 B205 61.3(4) . . ?
B202 B300 B205 108.0(5) . . ?
B208 B300 B205 109.6(5) . . ?
O300 B300 B203 117.8(5) . . ?
B301 B300 B203 108.7(5) . . ?
B202 B300 B203 58.4(4) . . ?
B208 B300 B203 106.3(5) . . ?
B205 B300 B203 60.0(4) . . ?
O301 B301 B300 117.8(6) . . ?
O301 B301 B207 125.9(6) . . ?
B300 B301 B207 108.0(5) . . ?
O301 B301 B206 124.7(6) . . ?
B300 B301 B206 107.7(5) . . ?
B207 B301 B206 58.7(4) . . ?
O301 B301 B205 119.8(5) . . ?
B300 B301 B205 60.6(4) . . ?
B207 B301 B205 106.6(5) . . ?
B206 B301 B205 59.2(4) . . ?
O301 B301 B208 122.0(6) . . ?
B300 B301 B208 60.1(4) . . ?
B207 B301 B208 60.1(4) . . ?
B206 B301 B208 106.8(5) . . ?
B205 B301 B208 107.9(5) . . ?
F202 C207 F200 107.7(9) . . ?
F202 C207 F201 105.3(7) . . ?
F200 C207 F201 105.1(7) . . ?
F202 C207 C203 113.9(7) . . ?
F200 C207 C203 111.9(7) . . ?
F201 C207 C203 112.3(8) . . ?
F205 C208 F203 108.3(9) . . ?
F205 C208 F204 105.9(8) . . ?
F203 C208 F204 105.0(9) . . ?
F205 C208 C205 113.9(7) . . ?
F203 C208 C205 112.8(8) . . ?
F204 C208 C205 110.4(8) . . ?
F206 C216 F207 106.6(7) . . ?
F206 C216 F208 106.8(7) . . ?
F207 C216 F208 105.8(7) . . ?
F206 C216 C212 113.2(7) . . ?
F207 C216 C212 111.5(7) . . ?
F208 C216 C212 112.5(6) . . ?
F210 C217 F209 107.2(7) . . ?
F210 C217 F211 104.6(7) . . ?
F209 C217 F211 106.1(7) . . ?
F210 C217 C214 112.3(7) . . ?
F209 C217 C214 112.7(6) . . ?
F211 C217 C214 113.4(6) . . ?
F212 C225 F214 115.5(10) . . ?
F212 C225 F213 103.8(12) . . ?
F214 C225 F213 102.7(12) . . ?
F313 C225 F312 107.2(16) . . ?
F313 C225 C221 118.7(18) . . ?
F212 C225 C221 112.4(9) . . ?
F214 C225 C221 112.1(7) . . ?
F213 C225 C221 109.4(12) . . ?
F312 C225 C221 110.9(11) . . ?
F217 C226 F216 107.1(13) . . ?
F217 C226 F215 103.3(12) . . ?
F216 C226 F215 107.3(13) . . ?
F316 C226 F317 109.9(17) . . ?
F316 C226 F315 107.2(18) . . ?
F317 C226 F315 101.2(16) . . ?
F316 C226 C223 115.2(14) . . ?
F217 C226 C223 113.7(11) . . ?
F216 C226 C223 111.4(11) . . ?
F215 C226 C223 113.5(12) . . ?
F317 C226 C223 110.9(18) . . ?
F315 C226 C223 111.5(12) . . ?
F218 C234 F219 109.5(8) . . ?
F218 C234 F220 106.6(7) . . ?
F219 C234 F220 105.4(8) . . ?
F218 C234 C230 110.9(8) . . ?
F219 C234 C230 112.7(6) . . ?
F220 C234 C230 111.5(7) . . ?
F221 C235 F222 106.5(7) . . ?
F221 C235 F223 105.5(8) . . ?
F222 C235 F223 106.0(7) . . ?
F221 C235 C232 112.8(7) . . ?
F222 C235 C232 112.2(7) . . ?
F223 C235 C232 113.3(7) . . ?
F226 C243 F225 108.6(13) . . ?
F326 C243 F324 106.8(17) . . ?
F226 C243 F224 105.8(13) . . ?
F225 C243 F224 105.1(13) . . ?
F326 C243 F325 105.0(16) . . ?
F324 C243 F325 104.3(15) . . ?
F326 C243 C239 115.9(15) . . ?
F226 C243 C239 113.5(9) . . ?
F225 C243 C239 111.9(13) . . ?
F324 C243 C239 114.7(12) . . ?
F224 C243 C239 111.4(12) . . ?
F325 C243 C239 109.2(12) . . ?
F228 C244 F229 105.9(8) . . ?
F228 C244 F227 107.4(8) . . ?
F229 C244 F227 105.1(8) . . ?
F228 C244 C241 112.5(8) . . ?
F229 C244 C241 113.9(7) . . ?
F227 C244 C241 111.5(8) . . ?
F231 C252 F230 106.3(9) . . ?
F231 C252 F232 108.9(9) . . ?
F230 C252 F232 104.4(8) . . ?
F231 C252 C250 112.5(7) . . ?
F230 C252 C250 111.4(7) . . ?
F232 C252 C250 112.8(8) . . ?
F233 C253 F235 110.3(9) . . ?
F233 C253 F234 107.0(9) . . ?
F235 C253 F234 101.3(10) . . ?
F233 C253 C248 112.3(8) . . ?
F235 C253 C248 112.6(7) . . ?
F234 C253 C248 112.6(7) . . ?
F236 C261 F237 104.5(8) . . ?
F236 C261 F238 108.1(8) . . ?
F237 C261 F238 106.4(7) . . ?
F236 C261 C259 113.6(7) . . ?
F237 C261 C259 111.7(7) . . ?
F238 C261 C259 112.1(7) . . ?
F239 C262 F241 105.8(8) . . ?
F239 C262 F240 106.6(8) . . ?
F241 C262 F240 105.8(8) . . ?
F239 C262 C257 112.7(7) . . ?
F241 C262 C257 111.6(6) . . ?
F240 C262 C257 113.7(7) . . ?
F243 C270 F244 103.5(9) . . ?
F243 C270 F242 107.0(9) . . ?
F244 C270 F242 106.9(9) . . ?
F243 C270 C268 113.8(7) . . ?
F244 C270 C268 112.0(8) . . ?
F242 C270 C268 113.0(8) . . ?
F247 C271 F246 105.7(10) . . ?
F247 C271 F245 107.9(8) . . ?
F246 C271 F245 108.2(8) . . ?
F247 C271 C266 113.4(7) . . ?
F246 C271 C266 111.2(8) . . ?
F245 C271 C266 110.3(9) . . ?
F350 C279 F349 110.3(18) . . ?
F250 C279 F248 107.0(12) . . ?
F250 C279 F249 107.6(12) . . ?
F248 C279 F249 104.7(13) . . ?
F350 C279 F348 106.0(15) . . ?
F349 C279 F348 105.0(15) . . ?
F350 C279 C277 111.6(15) . . ?
F250 C279 C277 112.4(10) . . ?
F349 C279 C277 114.5(11) . . ?
F248 C279 C277 111.4(9) . . ?
F249 C279 C277 113.3(12) . . ?
F348 C279 C277 108.8(11) . . ?
F252 C288 F253 109.4(8) . . ?
F252 C288 F251 103.9(8) . . ?
F253 C288 F251 105.4(7) . . ?
F252 C288 C286 113.1(7) . . ?
F253 C288 C286 112.6(8) . . ?
F251 C288 C286 111.8(7) . . ?
F256 C289 F255 108.0(8) . . ?
F256 C289 F254 105.4(7) . . ?
F255 C289 F254 105.4(7) . . ?
F256 C289 C284 112.8(7) . . ?
F255 C289 C284 112.7(7) . . ?
F254 C289 C284 112.0(7) . . ?
F359 C298 F358 115.6(16) . . ?
F259 C298 F258 110.1(14) . . ?
F259 C298 F257 105.6(14) . . ?
F258 C298 F257 96.8(11) . . ?
F359 C298 F357 106.5(13) . . ?
F358 C298 F357 103.1(13) . . ?
F359 C298 C293 114.1(12) . . ?
F358 C298 C293 109.8(10) . . ?
F259 C298 C293 112.8(9) . . ?
F258 C298 C293 115.8(10) . . ?
F257 C298 C293 114.3(8) . . ?
F357 C298 C293 106.6(8) . . ?
F261 C296 F262 110.2(14) . . ?
F261 C296 F260 108.4(12) . . ?
F262 C296 F260 103.3(14) . . ?
F261 C296 C295 108.7(11) . . ?
F262 C296 C295 120.7(11) . . ?
F260 C296 C295 104.9(12) . . ?
F260 C396 F362 99.3(18) . . ?
F260 C396 F261 104.0(18) . . ?
F362 C396 F261 111(2) . . ?
F260 C396 C295 112.0(18) . . ?
F362 C396 C295 122.0(19) . . ?
F261 C396 C295 107.5(17) . . ?
F264 C306 F263 109.7(8) . . ?
F264 C306 F265 104.5(7) . . ?
F263 C306 F265 106.5(7) . . ?
F264 C306 C304 111.9(6) . . ?
F263 C306 C304 112.2(7) . . ?
F265 C306 C304 111.7(7) . . ?
F268 C307 F266 106.7(8) . . ?
F268 C307 F267 106.0(8) . . ?
F266 C307 F267 106.5(7) . . ?
F268 C307 C302 111.6(7) . . ?
F266 C307 C302 113.4(7) . . ?
F267 C307 C302 112.2(7) . . ?
F269 C280 F270 107.1(9) . . ?
F269 C280 F271 104.0(7) . . ?
F270 C280 F271 108.0(8) . . ?
F269 C280 C275 112.2(7) . . ?
F270 C280 C275 113.6(7) . . ?
F271 C280 C275 111.4(8) . . ?
O200 C200 C201 107.9(6) . . ?
O200 C200 H20A 110.1 . . ?
C201 C200 H20A 110.1 . . ?
O200 C200 H20B 110.1 . . ?
C201 C200 H20B 110.1 . . ?
H20A C200 H20B 108.4 . . ?
C206 C201 C202 118.3(6) . . ?
C206 C201 C200 119.8(6) . . ?
C202 C201 C200 121.9(7) . . ?
C203 C202 C201 119.4(7) . . ?
C203 C202 H202 120.3 . . ?
C201 C202 H202 120.3 . . ?
C204 C203 C202 121.6(7) . . ?
C204 C203 C207 120.2(7) . . ?
C202 C203 C207 117.9(8) . . ?
C205 C204 C203 118.9(7) . . ?
C205 C204 H204 120.6 . . ?
C203 C204 H204 120.6 . . ?
C204 C205 C206 120.6(8) . . ?
C204 C205 C208 121.2(7) . . ?
C206 C205 C208 118.2(7) . . ?
C205 C206 C201 121.2(7) . . ?
C205 C206 H206 119.4 . . ?
C201 C206 H206 119.4 . . ?
O201 C209 C210 110.4(6) . . ?
O201 C209 H20C 109.6 . . ?
C210 C209 H20C 109.6 . . ?
O201 C209 H20D 109.6 . . ?
C210 C209 H20D 109.6 . . ?
H20C C209 H20D 108.1 . . ?
C215 C210 C211 119.0(6) . . ?
C215 C210 C209 120.2(7) . . ?
C211 C210 C209 120.8(7) . . ?
C212 C211 C210 119.7(7) . . ?
C212 C211 H211 120.2 . . ?
C210 C211 H211 120.2 . . ?
C213 C212 C211 121.8(7) . . ?
C213 C212 C216 120.2(7) . . ?
C211 C212 C216 118.0(7) . . ?
C212 C213 C214 119.0(6) . . ?
C212 C213 H213 120.5 . . ?
C214 C213 H213 120.5 . . ?
C213 C214 C215 119.7(7) . . ?
C213 C214 C217 119.6(6) . . ?
C215 C214 C217 120.6(7) . . ?
C210 C215 C214 120.7(7) . . ?
C210 C215 H215 119.7 . . ?
C214 C215 H215 119.7 . . ?
O202 C218 C219 108.7(6) . . ?
O202 C218 H21A 109.9 . . ?
C219 C218 H21A 109.9 . . ?
O202 C218 H21B 109.9 . . ?
C219 C218 H21B 109.9 . . ?
H21A C218 H21B 108.3 . . ?
C224 C219 C220 119.1(7) . . ?
C224 C219 C218 122.7(6) . . ?
C220 C219 C218 118.2(6) . . ?
C221 C220 C219 118.2(6) . . ?
C221 C220 H220 120.9 . . ?
C219 C220 H220 120.9 . . ?
C222 C221 C220 123.3(7) . . ?
C222 C221 C225 118.3(7) . . ?
C220 C221 C225 118.3(7) . . ?
C221 C222 C223 117.3(7) . . ?
C221 C222 H222 121.4 . . ?
C223 C222 H222 121.4 . . ?
C222 C223 C224 121.9(7) . . ?
C222 C223 C226 119.3(8) . . ?
C224 C223 C226 118.7(7) . . ?
C219 C224 C223 120.0(7) . . ?
C219 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
O203 C227 C228 111.7(6) . . ?
O203 C227 H22A 109.3 . . ?
C228 C227 H22A 109.3 . . ?
O203 C227 H22B 109.3 . . ?
C228 C227 H22B 109.3 . . ?
H22A C227 H22B 107.9 . . ?
C233 C228 C229 118.9(7) . . ?
C233 C228 C227 121.4(7) . . ?
C229 C228 C227 119.7(7) . . ?
C228 C229 C230 119.8(7) . . ?
C228 C229 H229 120.1 . . ?
C230 C229 H229 120.1 . . ?
C231 C230 C229 121.0(8) . . ?
C231 C230 C234 120.5(7) . . ?
C229 C230 C234 118.5(7) . . ?
C230 C231 C232 119.1(7) . . ?
C230 C231 H231 120.5 . . ?
C232 C231 H231 120.5 . . ?
C231 C232 C233 120.9(8) . . ?
C231 C232 C235 120.6(7) . . ?
C233 C232 C235 118.5(7) . . ?
C228 C233 C232 120.3(7) . . ?
C228 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
O204 C236 C237 109.3(6) . . ?
O204 C236 H23A 109.8 . . ?
C237 C236 H23A 109.8 . . ?
O204 C236 H23B 109.8 . . ?
C237 C236 H23B 109.8 . . ?
H23A C236 H23B 108.3 . . ?
C242 C237 C238 119.6(7) . . ?
C242 C237 C236 121.6(6) . . ?
C238 C237 C236 118.7(7) . . ?
C239 C238 C237 119.2(8) . . ?
C239 C238 H238 120.4 . . ?
C237 C238 H238 120.4 . . ?
C238 C239 C240 120.2(7) . . ?
C238 C239 C243 119.6(8) . . ?
C240 C239 C243 120.1(7) . . ?
C241 C240 C239 120.4(7) . . ?
C241 C240 H240 119.8 . . ?
C239 C240 H240 119.8 . . ?
C240 C241 C242 120.2(8) . . ?
C240 C241 C244 121.3(7) . . ?
C242 C241 C244 118.4(7) . . ?
C237 C242 C241 120.3(7) . . ?
C237 C242 H242 119.8 . . ?
C241 C242 H242 119.8 . . ?
O205 C245 C246 110.8(6) . . ?
O205 C245 H24A 109.5 . . ?
C246 C245 H24A 109.5 . . ?
O205 C245 H24B 109.5 . . ?
C246 C245 H24B 109.5 . . ?
H24A C245 H24B 108.1 . . ?
C251 C246 C247 119.3(7) . . ?
C251 C246 C245 122.8(7) . . ?
C247 C246 C245 117.8(7) . . ?
C248 C247 C246 120.4(8) . . ?
C248 C247 H247 119.8 . . ?
C246 C247 H247 119.8 . . ?
C247 C248 C249 121.2(7) . . ?
C247 C248 C253 118.2(8) . . ?
C249 C248 C253 120.6(7) . . ?
C250 C249 C248 118.0(7) . . ?
C250 C249 H249 121.0 . . ?
C248 C249 H249 121.0 . . ?
C249 C250 C251 121.2(8) . . ?
C249 C250 C252 119.2(7) . . ?
C251 C250 C252 119.5(7) . . ?
C246 C251 C250 119.9(8) . . ?
C246 C251 H251 120.1 . . ?
C250 C251 H251 120.1 . . ?
O206 C254 C255 108.9(6) . . ?
O206 C254 H25A 109.9 . . ?
C255 C254 H25A 109.9 . . ?
O206 C254 H25B 109.9 . . ?
C255 C254 H25B 109.9 . . ?
H25A C254 H25B 108.3 . . ?
C260 C255 C256 120.0(7) . . ?
C260 C255 C254 118.9(7) . . ?
C256 C255 C254 121.1(6) . . ?
C255 C256 C257 120.3(7) . . ?
C255 C256 H256 119.9 . . ?
C257 C256 H256 119.9 . . ?
C258 C257 C256 120.6(7) . . ?
C258 C257 C262 120.7(8) . . ?
C256 C257 C262 118.6(7) . . ?
C257 C258 C259 119.2(8) . . ?
C257 C258 H258 120.4 . . ?
C259 C258 H258 120.4 . . ?
C258 C259 C260 120.9(7) . . ?
C258 C259 C261 120.0(7) . . ?
C260 C259 C261 119.1(7) . . ?
C255 C260 C259 118.8(7) . . ?
C255 C260 H260 120.6 . . ?
C259 C260 H260 120.6 . . ?
O207 C263 C264 108.4(6) . . ?
O207 C263 H26A 110.0 . . ?
C264 C263 H26A 110.0 . . ?
O207 C263 H26B 110.0 . . ?
C264 C263 H26B 110.0 . . ?
H26A C263 H26B 108.4 . . ?
C269 C264 C265 119.6(7) . . ?
C269 C264 C263 123.8(7) . . ?
C265 C264 C263 116.6(7) . . ?
C266 C265 C264 119.4(9) . . ?
C266 C265 H265 120.3 . . ?
C264 C265 H265 120.3 . . ?
C267 C266 C265 121.0(8) . . ?
C267 C266 C271 122.4(8) . . ?
C265 C266 C271 116.6(9) . . ?
C268 C267 C266 119.3(7) . . ?
C268 C267 H267 120.3 . . ?
C266 C267 H267 120.3 . . ?
C267 C268 C269 121.2(9) . . ?
C267 C268 C270 120.9(8) . . ?
C269 C268 C270 117.8(8) . . ?
C264 C269 C268 119.4(8) . . ?
C264 C269 H269 120.3 . . ?
C268 C269 H269 120.3 . . ?
O208 C272 C273 107.6(6) . . ?
O208 C272 H27A 110.2 . . ?
C273 C272 H27A 110.2 . . ?
O208 C272 H27B 110.2 . . ?
C273 C272 H27B 110.2 . . ?
H27A C272 H27B 108.5 . . ?
C274 C273 C278 118.7(6) . . ?
C274 C273 C272 122.3(6) . . ?
C278 C273 C272 118.9(7) . . ?
C273 C274 C275 121.8(7) . . ?
C273 C274 H274 119.1 . . ?
C275 C274 H274 119.1 . . ?
C274 C275 C276 120.5(8) . . ?
C274 C275 C280 119.7(7) . . ?
C276 C275 C280 119.8(7) . . ?
C277 C276 C275 117.3(7) . . ?
C277 C276 H276 121.3 . . ?
C275 C276 H276 121.3 . . ?
C276 C277 C278 122.7(7) . . ?
C276 C277 C279 117.9(7) . . ?
C278 C277 C279 119.4(8) . . ?
C277 C278 C273 118.9(7) . . ?
C277 C278 H278 120.5 . . ?
C273 C278 H278 120.5 . . ?
O209 C281 C282 108.9(6) . . ?
O209 C281 H28Y 109.9 . . ?
C282 C281 H28Y 109.9 . . ?
O209 C281 H28Z 109.9 . . ?
C282 C281 H28Z 109.9 . . ?
H28Y C281 H28Z 108.3 . . ?
C283 C282 C287 118.3(7) . . ?
C283 C282 C281 121.4(7) . . ?
C287 C282 C281 120.1(6) . . ?
C282 C283 C284 121.1(7) . . ?
C282 C283 H283 119.5 . . ?
C284 C283 H283 119.5 . . ?
C285 C284 C283 120.7(7) . . ?
C285 C284 C289 121.1(8) . . ?
C283 C284 C289 118.2(8) . . ?
C286 C285 C284 118.0(8) . . ?
C286 C285 H285 121.0 . . ?
C284 C285 H285 121.0 . . ?
C285 C286 C287 121.5(8) . . ?
C285 C286 C288 118.3(7) . . ?
C287 C286 C288 120.1(7) . . ?
C286 C287 C282 120.4(7) . . ?
C286 C287 H287 119.8 . . ?
C282 C287 H287 119.8 . . ?
O300 C290 C291 110.8(6) . . ?
O300 C290 H29A 109.5 . . ?
C291 C290 H29A 109.5 . . ?
O300 C290 H29B 109.5 . . ?
C291 C290 H29B 109.5 . . ?
H29A C290 H29B 108.1 . . ?
C292 C291 C297 119.0(7) . . ?
C292 C291 C290 121.1(6) . . ?
C297 C291 C290 119.8(7) . . ?
C291 C292 C293 119.9(7) . . ?
C291 C292 H292 120.0 . . ?
C293 C292 H292 120.0 . . ?
C294 C293 C292 121.0(8) . . ?
C294 C293 C298 120.4(8) . . ?
C292 C293 C298 118.7(7) . . ?
C295 C294 C293 118.1(8) . . ?
C295 C294 H294 120.9 . . ?
C293 C294 H294 120.9 . . ?
C294 C295 C297 122.5(9) . . ?
C294 C295 C396 109.7(11) . . ?
C297 C295 C396 123.5(13) . . ?
C294 C295 C296 122.6(11) . . ?
C297 C295 C296 112.9(10) . . ?
C291 C297 C295 119.5(8) . . ?
C291 C297 H297 120.3 . . ?
C295 C297 H297 120.3 . . ?
O301 C299 C300 108.3(6) . . ?
O301 C299 H29C 110.0 . . ?
C300 C299 H29C 110.0 . . ?
O301 C299 H29D 110.0 . . ?
C300 C299 H29D 110.0 . . ?
H29C C299 H29D 108.4 . . ?
C301 C300 C305 119.5(6) . . ?
C301 C300 C299 120.8(6) . . ?
C305 C300 C299 119.7(7) . . ?
C300 C301 C302 120.5(7) . . ?
C300 C301 H301 119.7 . . ?
C302 C301 H301 119.7 . . ?
C303 C302 C301 119.9(7) . . ?
C303 C302 C307 121.2(6) . . ?
C301 C302 C307 118.9(7) . . ?
C304 C303 C302 119.1(6) . . ?
C304 C303 H303 120.5 . . ?
C302 C303 H303 120.5 . . ?
C303 C304 C305 121.8(7) . . ?
C303 C304 C306 118.6(7) . . ?
C305 C304 C306 119.4(7) . . ?
C304 C305 C300 119.2(7) . . ?
C304 C305 H305 120.4 . . ?
C300 C305 H305 120.4 . . ?
C412 N400 C408 109.6(8) . . ?
C412 N400 C404 110.8(7) . . ?
C408 N400 C404 108.2(6) . . ?
C412 N400 C400 109.0(6) . . ?
C408 N400 C400 112.6(6) . . ?
C404 N400 C400 106.7(6) . . ?
C401 C400 N400 115.3(7) . . ?
C401 C400 H40A 108.5 . . ?
N400 C400 H40A 108.5 . . ?
C401 C400 H40B 108.5 . . ?
N400 C400 H40B 108.5 . . ?
H40A C400 H40B 107.5 . . ?
C402 C401 C400 108.2(8) . . ?
C402 C401 H40C 110.1 . . ?
C400 C401 H40C 110.1 . . ?
C402 C401 H40D 110.1 . . ?
C400 C401 H40D 110.1 . . ?
H40C C401 H40D 108.4 . . ?
C403 C402 C401 113.1(10) . . ?
C403 C402 H402 109.0 . . ?
C401 C402 H402 109.0 . . ?
C403 C402 H422 109.0 . . ?
C401 C402 H422 109.0 . . ?
H402 C402 H422 107.8 . . ?
C402 C403 H40E 109.5 . . ?
C402 C403 H40F 109.5 . . ?
H40E C403 H40F 109.5 . . ?
C402 C403 H40G 109.5 . . ?
H40E C403 H40G 109.5 . . ?
H40F C403 H40G 109.5 . . ?
C405 C404 N400 117.1(7) . . ?
C405 C404 H40H 108.0 . . ?
N400 C404 H40H 108.0 . . ?
C405 C404 H40I 108.0 . . ?
N400 C404 H40I 108.0 . . ?
H40H C404 H40I 107.3 . . ?
C404 C405 C406 109.1(8) . . ?
C404 C405 H40J 109.9 . . ?
C406 C405 H40J 109.9 . . ?
C404 C405 H40K 109.9 . . ?
C406 C405 H40K 109.9 . . ?
H40J C405 H40K 108.3 . . ?
C407 C406 C405 111.3(8) . . ?
C407 C406 H40L 109.4 . . ?
C405 C406 H40L 109.4 . . ?
C407 C406 H40M 109.4 . . ?
C405 C406 H40M 109.4 . . ?
H40L C406 H40M 108.0 . . ?
C406 C407 H40N 109.5 . . ?
C406 C407 H40O 109.5 . . ?
H40N C407 H40O 109.5 . . ?
C406 C407 H40P 109.5 . . ?
H40N C407 H40P 109.5 . . ?
H40O C407 H40P 109.5 . . ?
C409 C408 N400 114.2(9) . . ?
C409 C408 H40Q 108.7 . . ?
N400 C408 H40Q 108.7 . . ?
C409 C408 H40R 108.7 . . ?
N400 C408 H40R 108.7 . . ?
H40Q C408 H40R 107.6 . . ?
C408 C409 C410 108.1(10) . . ?
C408 C409 H40S 110.1 . . ?
C410 C409 H40S 110.1 . . ?
C408 C409 H40T 110.1 . . ?
C410 C409 H40T 110.1 . . ?
H40S C409 H40T 108.4 . . ?
C411 C410 C409 123(2) . . ?
C409 C410 C421 102.1(14) . . ?
C411 C410 H41A 106.5 . . ?
C409 C410 H41A 106.5 . . ?
C411 C410 H41B 106.5 . . ?
C409 C410 H41B 106.5 . . ?
H41A C410 H41B 106.5 . . ?
C409 C410 H490 111.3 . . ?
C421 C410 H490 111.3 . . ?
C409 C410 H491 111.3 . . ?
C421 C410 H491 111.3 . . ?
H490 C410 H491 109.2 . . ?
C410 C411 H41C 109.5 . . ?
C410 C411 H41D 109.5 . . ?
H41C C411 H41D 109.5 . . ?
C410 C411 H41E 109.5 . . ?
H41C C411 H41E 109.5 . . ?
H41D C411 H41E 109.5 . . ?
C410 C421 H41W 109.5 . . ?
C410 C421 H41Y 109.5 . . ?
H41W C421 H41Y 109.5 . . ?
C410 C421 H41Z 109.5 . . ?
H41W C421 H41Z 109.5 . . ?
H41Y C421 H41Z 109.5 . . ?
C413 C412 N400 114.0(10) . . ?
C413 C412 H41F 108.7 . . ?
N400 C412 H41F 108.7 . . ?
C413 C412 H41G 108.7 . . ?
N400 C412 H41G 108.7 . . ?
H41F C412 H41G 107.6 . . ?
C414 C413 C412 119.3(14) . . ?
C412 C413 C424 96.4(14) . . ?
C414 C413 H41H 107.5 . . ?
C412 C413 H41H 107.5 . . ?
C414 C413 H41I 107.5 . . ?
C412 C413 H41I 107.5 . . ?
H41H C413 H41I 107.0 . . ?
C412 C413 H480 112.5 . . ?
C424 C413 H480 112.5 . . ?
C412 C413 H481 112.5 . . ?
C424 C413 H481 112.5 . . ?
H480 C413 H481 110.0 . . ?
C413 C414 C415 107(2) . . ?
C413 C414 H41J 110.3 . . ?
C415 C414 H41J 110.3 . . ?
C413 C414 H41K 110.3 . . ?
C415 C414 H41K 110.3 . . ?
H41J C414 H41K 108.6 . . ?
C414 C415 H41P 109.5 . . ?
C414 C415 H41Q 109.5 . . ?
H41P C415 H41Q 109.5 . . ?
C414 C415 H41R 109.5 . . ?
H41P C415 H41R 109.5 . . ?
H41Q C415 H41R 109.5 . . ?
C425 C424 C413 109(2) . . ?
C425 C424 H41M 109.9 . . ?
C413 C424 H41M 109.9 . . ?
C425 C424 H41N 109.9 . . ?
C413 C424 H41N 109.9 . . ?
H41M C424 H41N 108.3 . . ?
C424 C425 H41S 109.5 . . ?
C424 C425 H41T 109.5 . . ?
H41S C425 H41T 109.5 . . ?
C424 C425 H41U 109.5 . . ?
H41S C425 H41U 109.5 . . ?
H41T C425 H41U 109.5 . . ?
C504 N500 C508 111.8(10) . . ?
C504 N500 C500 114.8(9) . . ?
C508 N500 C500 109.8(8) . . ?
C504 N500 C512 105.5(11) . . ?
C508 N500 C512 111.7(11) . . ?
C500 N500 C512 102.8(9) . . ?
C601 C500 N500 121.5(14) . . ?
N500 C500 C501 114.1(9) . . ?
N500 C500 H500 108.7 . . ?
C501 C500 H500 108.7 . . ?
N500 C500 H501 108.7 . . ?
C501 C500 H501 108.7 . . ?
H500 C500 H501 107.6 . . ?
C601 C500 H502 107.0 . . ?
N500 C500 H502 107.0 . . ?
C601 C500 H503 107.0 . . ?
N500 C500 H503 107.0 . . ?
H502 C500 H503 106.7 . . ?
C502 C501 C500 105.6(13) . . ?
C502 C501 H50A 110.6 . . ?
C500 C501 H50A 110.6 . . ?
C502 C501 H50B 110.6 . . ?
C500 C501 H50B 110.6 . . ?
H50A C501 H50B 108.7 . . ?
C501 C502 C503 105.6(15) . . ?
C501 C502 H50C 110.6 . . ?
C503 C502 H50C 110.6 . . ?
C501 C502 H50D 110.6 . . ?
C503 C502 H50D 110.6 . . ?
H50C C502 H50D 108.8 . . ?
C502 C503 H50E 109.5 . . ?
C502 C503 H50F 109.5 . . ?
H50E C503 H50F 109.5 . . ?
C502 C503 H50G 109.5 . . ?
H50E C503 H50G 109.5 . . ?
H50F C503 H50G 109.5 . . ?
C505 C504 N500 110.9(12) . . ?
C505 C504 H50H 109.5 . . ?
N500 C504 H50H 109.5 . . ?
C505 C504 H50I 109.5 . . ?
N500 C504 H50I 109.5 . . ?
H50H C504 H50I 108.0 . . ?
C504 C505 C606 150(2) . . ?
C504 C505 C506 111.1(15) . . ?
C504 C505 H504 109.4 . . ?
C506 C505 H504 109.4 . . ?
C504 C505 H505 109.4 . . ?
C506 C505 H505 109.4 . . ?
H504 C505 H505 108.0 . . ?
C504 C505 H506 99.0 . . ?
C606 C505 H506 99.0 . . ?
C504 C505 H507 99.0 . . ?
C606 C505 H507 99.0 . . ?
H506 C505 H507 103.9 . . ?
C505 C506 C507 109.7(19) . . ?
C505 C506 H50J 109.7 . . ?
C507 C506 H50J 109.7 . . ?
C505 C506 H50K 109.7 . . ?
C507 C506 H50K 109.7 . . ?
H50J C506 H50K 108.2 . . ?
C506 C507 H50L 109.5 . . ?
C506 C507 H50M 109.5 . . ?
H50L C507 H50M 109.5 . . ?
C506 C507 H50N 109.5 . . ?
H50L C507 H50N 109.5 . . ?
H50M C507 H50N 109.5 . . ?
N500 C508 C509 119.1(12) . . ?
N500 C508 C609 122.2(17) . . ?
N500 C508 H554 107.6 . . ?
C509 C508 H554 107.6 . . ?
N500 C508 H555 107.6 . . ?
C509 C508 H555 107.6 . . ?
H554 C508 H555 107.0 . . ?
N500 C508 H556 106.8 . . ?
C609 C508 H556 106.8 . . ?
N500 C508 H557 106.8 . . ?
C609 C508 H557 106.8 . . ?
H556 C508 H557 106.6 . . ?
C510 C509 C508 112.5(18) . . ?
C510 C509 H50O 109.1 . . ?
C508 C509 H50O 109.1 . . ?
C510 C509 H50P 109.1 . . ?
C508 C509 H50P 109.1 . . ?
H50O C509 H50P 107.8 . . ?
C511 C510 C509 111(3) . . ?
C511 C510 H51A 109.3 . . ?
C509 C510 H51A 109.3 . . ?
C511 C510 H51B 109.3 . . ?
C509 C510 H51B 109.3 . . ?
H51A C510 H51B 108.0 . . ?
C510 C511 H51C 109.5 . . ?
C510 C511 H51D 109.5 . . ?
H51C C511 H51D 109.5 . . ?
C510 C511 H51E 109.5 . . ?
H51C C511 H51E 109.5 . . ?
H51D C511 H51E 109.5 . . ?
C513 C512 N500 123.1(13) . . ?
C513 C512 H51F 106.6 . . ?
N500 C512 H51F 106.6 . . ?
C513 C512 H51G 106.6 . . ?
N500 C512 H51G 106.6 . . ?
H51F C512 H51G 106.5 . . ?
C512 C513 C614 119.8(19) . . ?
C512 C513 C514 112.9(13) . . ?
C512 C513 H508 109.0 . . ?
C514 C513 H508 109.0 . . ?
C512 C513 H509 109.0 . . ?
C514 C513 H509 109.0 . . ?
H508 C513 H509 107.8 . . ?
C512 C513 H510 107.4 . . ?
C614 C513 H510 107.4 . . ?
C512 C513 H511 107.4 . . ?
C614 C513 H511 107.4 . . ?
H510 C513 H511 106.9 . . ?
C515 C514 C513 116.3(15) . . ?
C515 C514 H51H 108.2 . . ?
C513 C514 H51H 108.2 . . ?
C515 C514 H51I 108.2 . . ?
C513 C514 H51I 108.2 . . ?
H51H C514 H51I 107.4 . . ?
C514 C515 H51J 109.5 . . ?
C514 C515 H51K 109.5 . . ?
H51J C515 H51K 109.5 . . ?
C514 C515 H51L 109.5 . . ?
H51J C515 H51L 109.5 . . ?
H51K C515 H51L 109.5 . . ?
C500 C601 C602 114(3) . . ?
C500 C601 H60A 108.8 . . ?
C602 C601 H60A 108.8 . . ?
C500 C601 H60B 108.8 . . ?
C602 C601 H60B 108.8 . . ?
H60A C601 H60B 107.7 . . ?
C601 C602 C603 112(3) . . ?
C601 C602 H60C 109.3 . . ?
C603 C602 H60C 109.3 . . ?
C601 C602 H60D 109.3 . . ?
C603 C602 H60D 109.3 . . ?
H60C C602 H60D 107.9 . . ?
C602 C603 H60E 109.5 . . ?
C602 C603 H60F 109.5 . . ?
H60E C603 H60F 109.5 . . ?
C602 C603 H60G 109.5 . . ?
H60E C603 H60G 109.5 . . ?
H60F C603 H60G 109.5 . . ?
C505 C606 C607 132(4) . . ?
C505 C606 H60H 104.3 . . ?
C607 C606 H60H 104.3 . . ?
C505 C606 H60I 104.3 . . ?
C607 C606 H60I 104.3 . . ?
H60H C606 H60I 105.6 . . ?
C606 C607 H60J 109.5 . . ?
C606 C607 H60K 109.5 . . ?
H60J C607 H60K 109.5 . . ?
C606 C607 H60L 109.5 . . ?
H60J C607 H60L 109.5 . . ?
H60K C607 H60L 109.5 . . ?
C610 C609 C508 113(3) . . ?
C610 C609 H60M 109.0 . . ?
C508 C609 H60M 109.0 . . ?
C610 C609 H60N 109.0 . . ?
C508 C609 H60N 109.0 . . ?
H60M C609 H60N 107.8 . . ?
C611 C610 C609 96(5) . . ?
C611 C610 H61A 112.5 . . ?
C609 C610 H61A 112.5 . . ?
C611 C610 H61B 112.5 . . ?
C609 C610 H61B 112.5 . . ?
H61A C610 H61B 110.0 . . ?
C610 C611 H61C 109.5 . . ?
C610 C611 H61D 109.5 . . ?
H61C C611 H61D 109.5 . . ?
C610 C611 H61E 109.5 . . ?
H61C C611 H61E 109.5 . . ?
H61D C611 H61E 109.5 . . ?
C513 C614 C615 103.2(19) . . ?
C513 C614 H61F 111.1 . . ?
C615 C614 H61F 111.1 . . ?
C513 C614 H61G 111.1 . . ?
C615 C614 H61G 111.1 . . ?
H61F C614 H61G 109.1 . . ?
C614 C615 H61H 109.5 . . ?
C614 C615 H61I 109.5 . . ?
H61H C615 H61I 109.5 . . ?
C614 C615 H61J 109.5 . . ?
H61H C615 H61J 109.5 . . ?
H61I C615 H61J 109.5 . . ?

_refine_diff_density_max         0.838
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.087

_shelxl_version_number           2014-3

