#------------------------------------------------------------------------------
#$Date: 2018-01-15 12:41:57 +0200 (Mon, 15 Jan 2018) $
#$Revision: 205224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/59/4345981.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4345981
loop_
_publ_author_name
'Alex I. Wixtrom'
'Yanwu Shao'
'Dahee Jung'
'Charles W. Machan'
'Shaunt N. Kevork'
'Elaine A. Qian'
'Jonathan C. Axtell'
'Saeed I. Khan'
'Clifford P. Kubiak'
'Alexander M. Spokoyny'
_publ_section_title
;
 Rapid Synthesis of Redox-Active Dodecaborane B12(OR)12 Clusters Under
 Ambient Conditions
;
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              711
_journal_page_last               717
_journal_paper_doi               10.1039/C5QI00263J
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C96 H72 B12 F36 O12'
_chemical_formula_sum            'C96 H72 B12 F36 O12'
_chemical_formula_weight         2231.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.9850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   15.9651(3)
_cell_length_b                   41.7310(8)
_cell_length_c                   21.9084(4)
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.39
_cell_measurement_theta_min      3.49
_cell_volume                     14576.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            129573
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.409
_diffrn_reflns_theta_min         2.117
_diffrn_source                   'I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       platelet
_exptl_crystal_F_000             6768
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2171
_refine_ls_number_reflns         25642
_refine_ls_number_restraints     625
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+50.3150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19056
_reflns_number_total             25642
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            NIHMS765968-supplement-Crystal_Data-1.cif
_cod_data_source_block           cu_alex1521s_a
_cod_database_code               4345981
_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. 
;
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.951
_shelxl_version_number           2014/6
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'
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 . . . . .
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
