#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:46:12 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706952.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_7706952
loop_
_publ_author_name
'Garg, Shipra'
'Unruh, Daniel K.'
'Krempner, Clemens'
_publ_section_title
;
 Synthesis, structures and catalytic activity of some BINOL based
 boronates and boronium salts.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5044
_journal_page_last               5049
_journal_paper_doi               10.1039/d1dt00842k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C52 H24 B2 F10 O4'
_chemical_formula_sum            'C52 H24 B2 F10 O4'
_chemical_formula_weight         924.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-01-15
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.241(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.525(3)
_cell_length_b                   11.785(2)
_cell_length_c                   23.532(5)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.254
_cell_measurement_theta_min      2.217
_cell_volume                     4089.1(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15324
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.446
_diffrn_reflns_theta_min         1.381
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.7003.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Benzene'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 3861 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         15324
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+0.6137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                11534
_reflns_number_total             15324
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00842k2.cif
_cod_data_source_block           RR-2
_cod_depositor_comments
'Adding full bibliography for 7706949--7706955.cif.'
_cod_database_code               7706952
_shelx_shelxl_version_number     2018/3
_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_max   0.991
_shelx_estimated_absorpt_t_min   0.971
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5964(14)
 0.4036(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid body (RIGU) restrains
 C59, C67, C68, C69, C66, C65, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C53, C54, C58, B3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19), C20(H20),
 C21(H21), C22(H22), C24(H24), C25(H25), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44),
 C45(H45), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C71(H71),
  C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C80(H80), C81(H81),
 C83(H83), C84(H84), C85(H85), C86(H86), C91(H91), C92(H92), C93(H93), C94(H94),
  C96(H96), C97(H97)
4.b Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C53(C54,C55,C56,C57,C58), C99(C100,C101,C102,C103,C104)
;
_olex2_exptl_crystal_mounting_method 'MiTeGen 200 micron MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.8666(4) 0.4882(4) 0.8187(2) 0.0417(14) Uani 1 1 d . . . . .
F2 F 0.8868(4) 0.6604(5) 0.7488(2) 0.0518(17) Uani 1 1 d . . . . .
F3 F 0.8676(4) 0.8789(5) 0.7808(2) 0.0544(17) Uani 1 1 d . . . . .
F4 F 0.8280(5) 0.9231(5) 0.8843(3) 0.0563(17) Uani 1 1 d . . . . .
F5 F 0.8068(4) 0.7498(4) 0.9533(2) 0.0406(14) Uani 1 1 d . . . . .
F6 F 0.6269(4) -0.0178(4) 0.9442(2) 0.0428(14) Uani 1 1 d . . . . .
F7 F 0.5186(5) -0.1648(5) 0.8654(3) 0.0595(18) Uani 1 1 d . . . . .
F8 F 0.3836(4) -0.0871(5) 0.7701(3) 0.0583(18) Uani 1 1 d . . . . .
F9 F 0.3604(4) 0.1390(5) 0.7501(2) 0.0476(16) Uani 1 1 d . . . . .
F10 F 0.4660(4) 0.2873(4) 0.8292(2) 0.0381(14) Uani 1 1 d . . . . .
F11 F 0.3309(3) 0.2085(4) 0.5416(2) 0.0340(13) Uani 1 1 d . . . . .
F12 F 0.4135(4) 0.0407(5) 0.6183(2) 0.0452(15) Uani 1 1 d . . . . .
F13 F 0.5572(4) 0.0902(4) 0.7152(2) 0.0440(15) Uani 1 1 d . . . . .
F14 F 0.6184(4) 0.3064(5) 0.73598(19) 0.0405(14) Uani 1 1 d . . . . .
F15 F 0.5389(3) 0.4737(4) 0.6591(2) 0.0334(12) Uani 1 1 d . . . . .
F16 F 0.1971(3) 0.9850(4) 0.5410(2) 0.0330(13) Uani 1 1 d . . . . .
F17 F 0.1839(4) 1.1621(4) 0.6111(2) 0.0421(14) Uani 1 1 d . . . . .
F18 F 0.1484(4) 1.1243(4) 0.7157(2) 0.0403(14) Uani 1 1 d . . . . .
F19 F 0.1311(4) 0.9093(5) 0.75129(19) 0.0399(14) Uani 1 1 d . . . . .
F20 F 0.1471(4) 0.7310(4) 0.6823(2) 0.0386(13) Uani 1 1 d . . . . .
O1 O 0.9012(4) 0.4685(5) 0.9685(3) 0.0280(14) Uani 1 1 d . . . . .
O2 O 0.7434(4) 0.4734(5) 0.9306(2) 0.0286(14) Uani 1 1 d . . . . .
O3 O 0.7013(4) 0.2444(5) 0.9419(2) 0.0246(14) Uani 1 1 d . . . . .
O4 O 0.5742(4) 0.2852(4) 0.9710(2) 0.0227(14) Uani 1 1 d . . . . .
O5 O 0.3003(4) 0.4846(4) 0.5578(2) 0.0200(13) Uani 1 1 d . . . . .
O6 O 0.4213(4) 0.4950(4) 0.5192(2) 0.0205(13) Uani 1 1 d . . . . .
O7 O 0.1004(4) 0.7043(5) 0.5321(2) 0.0258(14) Uani 1 1 d . . . . .
O8 O 0.2583(4) 0.7112(4) 0.5617(2) 0.0218(14) Uani 1 1 d . . . . .
C1 C 0.8376(4) 0.6149(4) 0.8878(2) 0.027(2) Uani 1 1 d G . . . .
C2 C 0.8576(4) 0.5931(4) 0.8352(3) 0.028(2) Uani 1 1 d G . . . .
C3 C 0.8671(4) 0.6824(5) 0.7991(2) 0.031(2) Uani 1 1 d G . . . .
C4 C 0.8566(4) 0.7936(4) 0.8155(2) 0.039(3) Uani 1 1 d G . . . .
C5 C 0.8366(5) 0.8154(3) 0.8681(3) 0.036(2) Uani 1 1 d G . . . .
C6 C 0.8271(4) 0.7261(5) 0.9042(2) 0.031(2) Uani 1 1 d G . . . .
C7 C 0.8995(5) 0.3865(7) 1.0122(4) 0.023(2) Uani 1 1 d . . . . .
C8 C 0.9258(6) 0.4266(8) 1.0713(4) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.942843 0.503586 1.080187 0.038 Uiso 1 1 calc R U . . .
C9 C 0.9262(6) 0.3521(8) 1.1156(4) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.939148 0.379276 1.155419 0.041 Uiso 1 1 calc R U . . .
C10 C 0.9078(6) 0.2351(8) 1.1039(4) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.9120(6) 0.1561(9) 1.1496(4) 0.040(3) Uani 1 1 d . . . . .
H11 H 0.925107 0.182370 1.189617 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8979(6) 0.0430(10) 1.1381(5) 0.050(3) Uani 1 1 d . . . . .
H12 H 0.903287 -0.009382 1.169740 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8750(6) 0.0052(9) 1.0783(5) 0.041(3) Uani 1 1 d . . . . .
H13 H 0.863536 -0.073078 1.069627 0.049 Uiso 1 1 calc R U . . .
C14 C 0.8692(6) 0.0792(8) 1.0330(4) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.854558 0.051667 0.993162 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8846(6) 0.1970(7) 1.0442(4) 0.023(2) Uani 1 1 d . . . . .
C16 C 0.8801(6) 0.2770(7) 0.9969(3) 0.021(2) Uani 1 1 d . . . . .
C17 C 0.8466(6) 0.2371(7) 0.9334(4) 0.0216(19) Uani 1 1 d . . . . .
C18 C 0.9084(6) 0.2177(7) 0.8988(4) 0.026(2) Uani 1 1 d . . . . .
C19 C 1.0025(6) 0.2371(7) 0.9236(4) 0.030(2) Uani 1 1 d . . . . .
H19 H 1.027295 0.264175 0.963462 0.036 Uiso 1 1 calc R U . . .
C20 C 1.0577(7) 0.2158(8) 0.8888(4) 0.036(2) Uani 1 1 d . . . . .
H20 H 1.121438 0.225423 0.905658 0.043 Uiso 1 1 calc R U . . .
C21 C 1.0219(7) 0.1807(7) 0.8296(4) 0.036(2) Uani 1 1 d . . . . .
H21 H 1.061311 0.170505 0.806179 0.043 Uiso 1 1 calc R U . . .
C22 C 0.9315(7) 0.1606(8) 0.8045(4) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.908404 0.134392 0.764408 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8721(6) 0.1792(7) 0.8387(4) 0.025(2) Uani 1 1 d . . . . .
C24 C 0.7785(6) 0.1620(8) 0.8148(4) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.754310 0.135302 0.774876 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7207(6) 0.1824(7) 0.8473(4) 0.028(2) Uani 1 1 d . . . . .
H25 H 0.657129 0.173042 0.829661 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7575(6) 0.2177(7) 0.9076(4) 0.026(2) Uani 1 1 d . . . . .
C27 C 0.6557(6) 0.5022(7) 0.8958(4) 0.025(2) Uani 1 1 d . . . . .
C28 C 0.6332(6) 0.5220(7) 0.8334(4) 0.027(2) Uani 1 1 d . . . . .
H28 H 0.678412 0.517861 0.813990 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5467(6) 0.5468(7) 0.8021(4) 0.028(2) Uani 1 1 d . . . . .
H29 H 0.531741 0.559301 0.760278 0.034 Uiso 1 1 calc R U . . .
C30 C 0.4772(6) 0.5552(7) 0.8290(4) 0.025(2) Uani 1 1 d . . . . .
C31 C 0.3866(7) 0.5800(7) 0.7972(4) 0.031(2) Uani 1 1 d . . . . .
H31 H 0.371032 0.596325 0.755721 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3204(6) 0.5816(8) 0.8234(4) 0.032(2) Uani 1 1 d . . . . .
H32 H 0.259846 0.600441 0.800732 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3427(6) 0.5546(7) 0.8855(4) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.296543 0.552359 0.904102 0.038 Uiso 1 1 calc R U . . .
C34 C 0.4303(6) 0.5320(6) 0.9179(4) 0.0213(19) Uani 1 1 d . . . . .
H34 H 0.444469 0.516198 0.959447 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4997(6) 0.5314(6) 0.8921(4) 0.0189(19) Uani 1 1 d . . . . .
C36 C 0.5916(6) 0.5045(6) 0.9247(4) 0.0192(19) Uani 1 1 d . . . . .
C37 C 0.6204(6) 0.4794(7) 0.9895(4) 0.0223(19) Uani 1 1 d . . . . .
C38 C 0.6544(5) 0.5693(7) 1.0323(3) 0.0205(19) Uani 1 1 d . . . . .
C39 C 0.6526(6) 0.6846(8) 1.0150(4) 0.027(2) Uani 1 1 d . . . . .
H39 H 0.630730 0.703973 0.973757 0.032 Uiso 1 1 calc R U . . .
C40 C 0.6818(6) 0.7680(8) 1.0567(4) 0.030(2) Uani 1 1 d . . . . .
H40 H 0.677042 0.845250 1.044489 0.036 Uiso 1 1 calc R U . . .
C41 C 0.7188(6) 0.7407(8) 1.1177(4) 0.031(2) Uani 1 1 d . . . . .
H41 H 0.739759 0.799419 1.146332 0.038 Uiso 1 1 calc R U . . .
C42 C 0.7249(6) 0.6305(9) 1.1359(4) 0.034(2) Uani 1 1 d . . . . .
H42 H 0.751509 0.613506 1.177175 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6922(5) 0.5401(7) 1.0944(4) 0.0224(19) Uani 1 1 d . . . . .
C44 C 0.6938(6) 0.4268(8) 1.1127(4) 0.031(2) Uani 1 1 d . . . . .
H44 H 0.721481 0.407753 1.153606 0.037 Uiso 1 1 calc R U . . .
C45 C 0.6558(6) 0.3430(7) 1.0721(3) 0.028(2) Uani 1 1 d . . . . .
H45 H 0.654272 0.267015 1.085167 0.034 Uiso 1 1 calc R U . . .
C46 C 0.6186(6) 0.3705(7) 1.0103(3) 0.021(2) Uani 1 1 d . . . . .
C47 C 0.5497(6) 0.1409(7) 0.8906(3) 0.0225(19) Uani 1 1 d . . . . .
C48 C 0.5596(6) 0.0234(8) 0.8960(4) 0.033(2) Uani 1 1 d . . . . .
C49 C 0.5061(7) -0.0529(7) 0.8563(5) 0.036(2) Uani 1 1 d . . . . .
C50 C 0.4394(7) -0.0145(8) 0.8088(4) 0.034(2) Uani 1 1 d . . . . .
C51 C 0.4271(6) 0.1014(8) 0.7991(4) 0.035(2) Uani 1 1 d . . . . .
C52 C 0.4802(6) 0.1739(8) 0.8390(4) 0.029(2) Uani 1 1 d . . . . .
C53 C 0.4342(4) 0.3441(4) 0.5981(2) 0.0215(16) Uani 1 1 d G . . . .
C54 C 0.4018(3) 0.2335(4) 0.5879(2) 0.0252(18) Uani 1 1 d G . . . .
C55 C 0.4435(4) 0.1476(3) 0.6273(2) 0.026(2) Uani 1 1 d G . . . .
C56 C 0.5175(4) 0.1722(4) 0.6771(2) 0.030(2) Uani 1 1 d G . . . .
C57 C 0.5499(3) 0.2828(5) 0.68732(19) 0.029(2) Uani 1 1 d G . . . .
C58 C 0.5082(4) 0.3687(4) 0.6478(2) 0.0278(19) Uani 1 1 d G . . . .
C59 C 0.3811(5) 0.5833(7) 0.4796(3) 0.0185(16) Uani 1 1 d . . . . .
C60 C 0.3468(6) 0.5520(8) 0.4192(4) 0.030(2) Uani 1 1 d . . . . .
H60 H 0.350641 0.475697 0.407301 0.036 Uiso 1 1 calc R U . . .
C61 C 0.3072(6) 0.6342(8) 0.3775(4) 0.028(2) Uani 1 1 d . . . . .
H61 H 0.281683 0.613299 0.336628 0.034 Uiso 1 1 calc R U . . .
C62 C 0.3040(6) 0.7476(7) 0.3941(3) 0.024(2) Uani 1 1 d . . . . .
C63 C 0.2655(6) 0.8355(8) 0.3512(4) 0.031(2) Uani 1 1 d . . . . .
H63 H 0.239149 0.816541 0.310206 0.037 Uiso 1 1 calc R U . . .
C64 C 0.2665(6) 0.9446(8) 0.3687(4) 0.034(2) Uani 1 1 d . . . . .
H64 H 0.242604 1.002030 0.339723 0.041 Uiso 1 1 calc R U . . .
C65 C 0.3021(6) 0.9738(9) 0.4289(4) 0.035(2) Uani 1 1 d . . . . .
H65 H 0.302004 1.051197 0.440231 0.042 Uiso 1 1 calc R U . . .
C66 C 0.3372(6) 0.8939(7) 0.4720(4) 0.0262(18) Uani 1 1 d . . . . .
H66 H 0.359253 0.915631 0.512926 0.031 Uiso 1 1 calc R U . . .
C67 C 0.3406(5) 0.7779(7) 0.4557(4) 0.0200(16) Uani 1 1 d . . . . .
C68 C 0.3783(5) 0.6932(7) 0.4994(3) 0.0171(15) Uani 1 1 d . . . . .
C69 C 0.4102(5) 0.7212(7) 0.5646(3) 0.0166(17) Uani 1 1 d . . . . .
C70 C 0.5027(5) 0.7400(6) 0.5962(3) 0.0159(17) Uani 1 1 d . . . . .
C71 C 0.5715(5) 0.7355(7) 0.5677(3) 0.0197(19) Uani 1 1 d . . . . .
H71 H 0.555048 0.718023 0.526274 0.024 Uiso 1 1 calc R U . . .
C72 C 0.6601(6) 0.7558(7) 0.5987(4) 0.026(2) Uani 1 1 d . . . . .
H72 H 0.704372 0.754966 0.578475 0.031 Uiso 1 1 calc R U . . .
C73 C 0.6863(6) 0.7781(7) 0.6606(4) 0.031(2) Uani 1 1 d . . . . .
H73 H 0.748472 0.789800 0.682287 0.037 Uiso 1 1 calc R U . . .
C74 C 0.6232(6) 0.7829(8) 0.6893(4) 0.028(2) Uani 1 1 d . . . . .
H74 H 0.641635 0.799331 0.730855 0.034 Uiso 1 1 calc R U . . .
C75 C 0.5299(6) 0.7637(7) 0.6584(3) 0.021(2) Uani 1 1 d . . . . .
C76 C 0.4628(6) 0.7695(7) 0.6873(4) 0.029(2) Uani 1 1 d . . . . .
H76 H 0.480441 0.785163 0.728967 0.035 Uiso 1 1 calc R U . . .
C77 C 0.3739(6) 0.7530(7) 0.6569(4) 0.026(2) Uani 1 1 d . . . . .
H77 H 0.329766 0.755620 0.677174 0.032 Uiso 1 1 calc R U . . .
C78 C 0.3476(6) 0.7319(7) 0.5946(4) 0.0204(19) Uani 1 1 d . . . . .
C79 C 0.2491(6) 0.4614(7) 0.5957(3) 0.0221(19) Uani 1 1 d . . . . .
C80 C 0.2906(6) 0.4301(7) 0.6553(4) 0.027(2) Uani 1 1 d . . . . .
H80 H 0.354741 0.423962 0.671182 0.032 Uiso 1 1 calc R U . . .
C81 C 0.2364(6) 0.4083(7) 0.6907(3) 0.025(2) Uani 1 1 d . . . . .
H81 H 0.263869 0.385743 0.731104 0.030 Uiso 1 1 calc R U . . .
C82 C 0.1408(6) 0.4186(7) 0.6682(4) 0.023(2) Uani 1 1 d . . . . .
C83 C 0.0849(6) 0.3971(7) 0.7044(4) 0.025(2) Uani 1 1 d . . . . .
H83 H 0.111462 0.373743 0.744805 0.030 Uiso 1 1 calc R U . . .
C84 C -0.0075(6) 0.4098(8) 0.6814(4) 0.035(2) Uani 1 1 d . . . . .
H84 H -0.044743 0.394492 0.705708 0.042 Uiso 1 1 calc R U . . .
C85 C -0.0470(6) 0.4456(7) 0.6218(4) 0.033(2) Uani 1 1 d . . . . .
H85 H -0.110906 0.454811 0.606248 0.040 Uiso 1 1 calc R U . . .
C86 C 0.0056(6) 0.4672(7) 0.5862(4) 0.0228(19) Uani 1 1 d . . . . .
H86 H -0.022693 0.490666 0.546027 0.027 Uiso 1 1 calc R U . . .
C87 C 0.1025(6) 0.4553(7) 0.6078(4) 0.0222(19) Uani 1 1 d . . . . .
C88 C 0.1573(6) 0.4758(7) 0.5710(3) 0.0186(19) Uani 1 1 d . . . . .
C89 C 0.1183(6) 0.5105(7) 0.5070(4) 0.022(2) Uani 1 1 d . . . . .
C90 C 0.1094(6) 0.4256(7) 0.4610(3) 0.0222(19) Uani 1 1 d . . . . .
C91 C 0.1269(6) 0.3094(7) 0.4759(4) 0.023(2) Uani 1 1 d . . . . .
H91 H 0.146409 0.286474 0.516668 0.027 Uiso 1 1 calc R U . . .
C92 C 0.1156(6) 0.2303(9) 0.4314(4) 0.032(2) Uani 1 1 d . . . . .
H92 H 0.126995 0.152524 0.441711 0.038 Uiso 1 1 calc R U . . .
C93 C 0.0874(6) 0.2624(10) 0.3708(4) 0.043(3) Uani 1 1 d . . . . .
H93 H 0.079300 0.206568 0.340423 0.051 Uiso 1 1 calc R U . . .
C94 C 0.0719(6) 0.3730(9) 0.3559(4) 0.035(2) Uani 1 1 d . . . . .
H94 H 0.054138 0.394008 0.314908 0.042 Uiso 1 1 calc R U . . .
C95 C 0.0815(6) 0.4590(8) 0.4002(4) 0.028(2) Uani 1 1 d . . . . .
C96 C 0.0610(6) 0.5755(9) 0.3858(4) 0.037(3) Uani 1 1 d . . . . .
H96 H 0.041835 0.598724 0.345126 0.045 Uiso 1 1 calc R U . . .
C97 C 0.0683(6) 0.6539(8) 0.4294(4) 0.030(2) Uani 1 1 d . . . . .
H97 H 0.053928 0.731172 0.419280 0.036 Uiso 1 1 calc R U . . .
C98 C 0.0976(5) 0.6194(7) 0.4900(4) 0.023(2) Uani 1 1 d . . . . .
C99 C 0.1719(4) 0.8548(3) 0.6096(2) 0.0198(19) Uani 1 1 d G . . . .
C100 C 0.1815(4) 0.9652(4) 0.59175(19) 0.025(2) Uani 1 1 d G . . . .
C101 C 0.1744(4) 1.0560(3) 0.6277(2) 0.031(2) Uani 1 1 d G . . . .
C102 C 0.1577(4) 1.0364(4) 0.6816(2) 0.029(2) Uani 1 1 d G . . . .
C103 C 0.1481(4) 0.9260(5) 0.69945(18) 0.027(2) Uani 1 1 d G . . . .
C104 C 0.1551(4) 0.8352(3) 0.6635(2) 0.024(2) Uani 1 1 d G . . . .
B1 B 0.8255(7) 0.5151(8) 0.9298(4) 0.024(2) Uani 1 1 d . . . . .
B2 B 0.6112(7) 0.2259(9) 0.9346(4) 0.023(2) Uani 1 1 d . . . . .
B3 B 0.3822(7) 0.4457(8) 0.5569(4) 0.023(2) Uani 1 1 d . . . . .
B4 B 0.1790(7) 0.7508(9) 0.5670(4) 0.024(2) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
B1 O1 C7 123.5(7) . . ?
B1 O2 C27 130.2(7) . . ?
B2 O3 C26 133.5(7) . . ?
B2 O4 C46 124.7(7) . . ?
B3 O5 C79 131.9(7) . . ?
B3 O6 C59 123.8(7) . . ?
B4 O7 C98 122.7(7) . . ?
B4 O8 C78 131.9(7) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 B1 121.4(5) . . ?
C6 C1 B1 118.6(5) . . ?
F1 C2 C1 120.7(4) . . ?
F1 C2 C3 119.3(4) . . ?
C3 C2 C1 120.0 . . ?
F2 C3 C2 119.5(5) . . ?
F2 C3 C4 120.5(5) . . ?
C2 C3 C4 120.0 . . ?
F3 C4 C3 119.3(5) . . ?
F3 C4 C5 120.7(5) . . ?
C5 C4 C3 120.0 . . ?
F4 C5 C4 119.9(5) . . ?
F4 C5 C6 120.1(5) . . ?
C4 C5 C6 120.0 . . ?
F5 C6 C1 121.6(4) . . ?
F5 C6 C5 118.4(4) . . ?
C5 C6 C1 120.0 . . ?
C8 C7 O1 115.1(7) . . ?
C16 C7 O1 120.7(7) . . ?
C16 C7 C8 124.0(8) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 C7 118.2(9) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.7(9) . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 122.4(9) . . ?
C11 C10 C15 119.2(9) . . ?
C15 C10 C9 118.4(8) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.8(10) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.7(9) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(10) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(9) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 C14 118.2(8) . . ?
C10 C15 C16 119.8(8) . . ?
C14 C15 C16 122.1(8) . . ?
C7 C16 C15 117.7(7) . . ?
C7 C16 C17 123.2(8) . . ?
C15 C16 C17 118.8(8) . . ?
C18 C17 C16 121.5(8) . . ?
C26 C17 C16 119.5(8) . . ?
C26 C17 C18 119.0(8) . . ?
C19 C18 C17 121.4(8) . . ?
C19 C18 C23 119.9(8) . . ?
C23 C18 C17 118.7(8) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.7(8) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(9) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.3(9) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(8) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C18 119.2(8) . . ?
C24 C23 C18 118.9(8) . . ?
C24 C23 C22 121.9(8) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 C23 122.0(8) . . ?
C25 C24 H24 119.0 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.8(8) . . ?
C26 C25 H25 120.6 . . ?
O3 C26 C25 121.1(8) . . ?
C17 C26 O3 116.1(7) . . ?
C17 C26 C25 122.6(8) . . ?
O2 C27 C28 121.7(7) . . ?
C36 C27 O2 116.2(7) . . ?
C36 C27 C28 122.0(8) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.7(8) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.8(8) . . ?
C30 C29 H29 118.6 . . ?
C29 C30 C35 118.3(8) . . ?
C31 C30 C29 123.7(8) . . ?
C31 C30 C35 117.9(8) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.7(8) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.1(9) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(9) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122.0(8) . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C30 118.5(8) . . ?
C34 C35 C36 123.0(7) . . ?
C36 C35 C30 118.4(7) . . ?
C27 C36 C35 119.7(7) . . ?
C27 C36 C37 118.4(8) . . ?
C35 C36 C37 121.9(7) . . ?
C38 C37 C36 119.9(7) . . ?
C46 C37 C36 121.3(7) . . ?
C46 C37 C38 118.7(7) . . ?
C39 C38 C37 122.3(7) . . ?
C39 C38 C43 119.2(7) . . ?
C43 C38 C37 118.6(7) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(8) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(9) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(8) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.5(8) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C38 117.5(8) . . ?
C44 C43 C38 120.2(8) . . ?
C44 C43 C42 122.3(8) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.6(8) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(8) . . ?
C46 C45 H45 120.1 . . ?
O4 C46 C45 118.1(7) . . ?
C37 C46 O4 119.9(7) . . ?
C37 C46 C45 121.9(7) . . ?
C48 C47 C52 112.9(8) . . ?
C48 C47 B2 123.8(8) . . ?
C52 C47 B2 123.3(8) . . ?
F6 C48 C47 117.6(8) . . ?
F6 C48 C49 118.3(8) . . ?
C49 C48 C47 124.2(9) . . ?
F7 C49 C48 120.6(10) . . ?
F7 C49 C50 120.1(9) . . ?
C50 C49 C48 119.3(9) . . ?
F8 C50 C51 119.1(9) . . ?
C49 C50 F8 120.9(9) . . ?
C49 C50 C51 120.0(9) . . ?
F9 C51 C50 119.3(8) . . ?
C52 C51 F9 121.5(9) . . ?
C52 C51 C50 119.2(9) . . ?
F10 C52 C47 117.3(7) . . ?
C51 C52 F10 118.3(8) . . ?
C51 C52 C47 124.4(9) . . ?
C54 C53 C58 120.0 . . ?
C54 C53 B3 120.8(5) . . ?
C58 C53 B3 118.9(5) . . ?
F11 C54 C53 121.1(4) . . ?
F11 C54 C55 118.9(4) . . ?
C55 C54 C53 120.0 . . ?
F12 C55 C54 120.9(4) . . ?
F12 C55 C56 119.1(5) . . ?
C54 C55 C56 120.0 . . ?
F13 C56 C55 120.1(5) . . ?
F13 C56 C57 119.9(5) . . ?
C55 C56 C57 120.0 . . ?
F14 C57 C56 119.7(5) . . ?
F14 C57 C58 120.3(5) . . ?
C58 C57 C56 120.0 . . ?
F15 C58 C53 121.0(4) . . ?
F15 C58 C57 119.0(4) . . ?
C57 C58 C53 120.0 . . ?
C60 C59 O6 115.3(7) . . ?
C68 C59 O6 121.7(7) . . ?
C68 C59 C60 123.1(8) . . ?
C59 C60 H60 120.6 . . ?
C61 C60 C59 118.8(8) . . ?
C61 C60 H60 120.6 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(8) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C63 122.4(8) . . ?
C61 C62 C67 119.1(7) . . ?
C67 C62 C63 118.5(8) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.7(8) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.6(9) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 119.2 . . ?
C66 C65 C64 121.6(9) . . ?
C66 C65 H65 119.2 . . ?
C65 C66 H66 120.0 . . ?
C65 C66 C67 120.0(9) . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C62 118.5(8) . . ?
C68 C67 C62 120.2(7) . . ?
C68 C67 C66 121.3(7) . . ?
C59 C68 C67 117.6(7) . . ?
C59 C68 C69 121.2(7) . . ?
C67 C68 C69 121.1(7) . . ?
C70 C69 C68 122.1(7) . . ?
C78 C69 C68 119.2(7) . . ?
C78 C69 C70 118.7(7) . . ?
C69 C70 C71 122.2(7) . . ?
C69 C70 C75 120.0(7) . . ?
C75 C70 C71 117.9(7) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 C70 121.4(7) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.2(8) . . ?
C73 C72 H72 119.9 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.2(8) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.3(8) . . ?
C75 C74 H74 119.3 . . ?
C70 C75 C74 119.0(8) . . ?
C76 C75 C70 118.8(8) . . ?
C76 C75 C74 122.2(7) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 C75 121.4(7) . . ?
C77 C76 H76 119.3 . . ?
C76 C77 H77 120.4 . . ?
C76 C77 C78 119.2(8) . . ?
C78 C77 H77 120.4 . . ?
O8 C78 C77 121.6(8) . . ?
C69 C78 O8 116.3(7) . . ?
C69 C78 C77 121.9(8) . . ?
O5 C79 C80 121.1(8) . . ?
C88 C79 O5 115.4(7) . . ?
C88 C79 C80 123.4(8) . . ?
C79 C80 H80 120.7 . . ?
C81 C80 C79 118.5(8) . . ?
C81 C80 H80 120.7 . . ?
C80 C81 H81 119.2 . . ?
C80 C81 C82 121.6(7) . . ?
C82 C81 H81 119.2 . . ?
C81 C82 C83 121.7(7) . . ?
C81 C82 C87 117.4(8) . . ?
C83 C82 C87 120.8(8) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.2(8) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.1(8) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 119.7 . . ?
C86 C85 C84 120.6(9) . . ?
C86 C85 H85 119.7 . . ?
C85 C86 H86 119.1 . . ?
C85 C86 C87 121.8(8) . . ?
C87 C86 H86 119.1 . . ?
C82 C87 C86 116.5(8) . . ?
C88 C87 C82 121.3(8) . . ?
C88 C87 C86 122.2(7) . . ?
C79 C88 C87 117.7(7) . . ?
C79 C88 C89 120.1(7) . . ?
C87 C88 C89 122.2(8) . . ?
C90 C89 C88 118.6(7) . . ?
C98 C89 C88 122.8(7) . . ?
C98 C89 C90 118.4(8) . . ?
C91 C90 C89 121.0(7) . . ?
C95 C90 C89 119.4(8) . . ?
C95 C90 C91 119.6(8) . . ?
C90 C91 H91 120.1 . . ?
C92 C91 C90 119.9(8) . . ?
C92 C91 H91 120.1 . . ?
C91 C92 H92 119.5 . . ?
C91 C92 C93 121.1(9) . . ?
C93 C92 H92 119.5 . . ?
C92 C93 H93 120.1 . . ?
C94 C93 C92 119.7(9) . . ?
C94 C93 H93 120.1 . . ?
C93 C94 H94 119.1 . . ?
C93 C94 C95 121.8(9) . . ?
C95 C94 H94 119.1 . . ?
C90 C95 C94 118.0(9) . . ?
C90 C95 C96 118.8(8) . . ?
C96 C95 C94 123.2(8) . . ?
C95 C96 H96 119.4 . . ?
C97 C96 C95 121.1(8) . . ?
C97 C96 H96 119.4 . . ?
C96 C97 H97 120.3 . . ?
C96 C97 C98 119.3(9) . . ?
C98 C97 H97 120.3 . . ?
O7 C98 C97 115.9(7) . . ?
C89 C98 O7 121.2(7) . . ?
C89 C98 C97 122.9(8) . . ?
C100 C99 C104 120.0 . . ?
C100 C99 B4 119.4(5) . . ?
C104 C99 B4 120.6(5) . . ?
F16 C100 C99 120.7(4) . . ?
F16 C100 C101 119.3(4) . . ?
C101 C100 C99 120.0 . . ?
F17 C101 C100 120.5(4) . . ?
F17 C101 C102 119.5(4) . . ?
C102 C101 C100 120.0 . . ?
F18 C102 C101 120.1(4) . . ?
F18 C102 C103 119.9(4) . . ?
C101 C102 C103 120.0 . . ?
F19 C103 C102 118.9(4) . . ?
F19 C103 C104 121.1(4) . . ?
C102 C103 C104 120.0 . . ?
F20 C104 C99 121.6(4) . . ?
F20 C104 C103 118.4(4) . . ?
C103 C104 C99 120.0 . . ?
O1 B1 O2 117.4(8) . . ?
O1 B1 C1 118.1(8) . . ?
O2 B1 C1 124.6(8) . . ?
O3 B2 C47 125.5(8) . . ?
O4 B2 O3 117.0(8) . . ?
O4 B2 C47 117.5(8) . . ?
O5 B3 C53 122.8(8) . . ?
O6 B3 O5 118.7(8) . . ?
O6 B3 C53 118.5(8) . . ?
O7 B4 O8 118.4(8) . . ?
O7 B4 C99 117.5(8) . . ?
O8 B4 C99 124.0(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 C2 1.316(6) . ?
F2 C3 1.337(6) . ?
F3 C4 1.340(6) . ?
F4 C5 1.344(7) . ?
F5 C6 1.320(6) . ?
F6 C48 1.369(10) . ?
F7 C49 1.340(10) . ?
F8 C50 1.350(10) . ?
F9 C51 1.360(11) . ?
F10 C52 1.363(10) . ?
F11 C54 1.317(6) . ?
F12 C55 1.337(7) . ?
F13 C56 1.331(6) . ?
F14 C57 1.326(6) . ?
F15 C58 1.323(6) . ?
F16 C100 1.311(6) . ?
F17 C101 1.332(7) . ?
F18 C102 1.346(6) . ?
F19 C103 1.341(6) . ?
F20 C104 1.325(6) . ?
O1 C7 1.419(10) . ?
O1 B1 1.357(11) . ?
O2 C27 1.394(10) . ?
O2 B1 1.371(12) . ?
O3 C26 1.397(10) . ?
O3 B2 1.373(11) . ?
O4 C46 1.394(10) . ?
O4 B2 1.363(11) . ?
O5 C79 1.395(10) . ?
O5 B3 1.359(11) . ?
O6 C59 1.406(9) . ?
O6 B3 1.352(11) . ?
O7 C98 1.399(10) . ?
O7 B4 1.356(12) . ?
O8 C78 1.381(9) . ?
O8 B4 1.359(12) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 B1 1.585(10) . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 C8 1.403(12) . ?
C7 C16 1.349(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(13) . ?
C10 C11 1.408(13) . ?
C10 C15 1.410(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.365(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.411(15) . ?
C13 H13 0.9500 . ?
C13 C14 1.358(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.419(12) . ?
C15 C16 1.444(11) . ?
C16 C17 1.495(11) . ?
C17 C18 1.458(12) . ?
C17 C26 1.344(12) . ?
C18 C19 1.412(12) . ?
C18 C23 1.424(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.362(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.417(12) . ?
C23 C24 1.399(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.416(11) . ?
C27 C28 1.420(11) . ?
C27 C36 1.370(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.345(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.414(11) . ?
C30 C31 1.402(12) . ?
C30 C35 1.443(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.353(13) . ?
C32 H32 0.9500 . ?
C32 C33 1.429(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.361(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(11) . ?
C35 C36 1.428(11) . ?
C36 C37 1.478(11) . ?
C37 C38 1.443(11) . ?
C37 C46 1.376(11) . ?
C38 C39 1.416(12) . ?
C38 C43 1.436(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.363(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.406(12) . ?
C41 H41 0.9500 . ?
C41 C42 1.361(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.427(12) . ?
C43 C44 1.401(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.372(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.424(11) . ?
C47 C48 1.394(12) . ?
C47 C52 1.403(12) . ?
C47 B2 1.540(13) . ?
C48 C49 1.375(13) . ?
C49 C50 1.341(14) . ?
C50 C51 1.388(13) . ?
C51 C52 1.344(12) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 B3 1.592(11) . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C59 C60 1.401(11) . ?
C59 C68 1.382(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.379(12) . ?
C61 H61 0.9500 . ?
C61 C62 1.398(12) . ?
C62 C63 1.439(11) . ?
C62 C67 1.426(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.348(13) . ?
C64 H64 0.9500 . ?
C64 C65 1.393(13) . ?
C65 H65 0.9500 . ?
C65 C66 1.367(12) . ?
C66 H66 0.9500 . ?
C66 C67 1.426(12) . ?
C67 C68 1.422(11) . ?
C68 C69 1.494(11) . ?
C69 C70 1.414(11) . ?
C69 C78 1.374(11) . ?
C70 C71 1.429(10) . ?
C70 C75 1.417(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.361(11) . ?
C72 H72 0.9500 . ?
C72 C73 1.410(12) . ?
C73 H73 0.9500 . ?
C73 C74 1.354(12) . ?
C74 H74 0.9500 . ?
C74 C75 1.421(11) . ?
C75 C76 1.413(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.355(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.416(11) . ?
C79 C80 1.398(11) . ?
C79 C88 1.370(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.380(12) . ?
C81 H81 0.9500 . ?
C81 C82 1.416(12) . ?
C82 C83 1.418(12) . ?
C82 C87 1.426(11) . ?
C83 H83 0.9500 . ?
C83 C84 1.374(12) . ?
C84 H84 0.9500 . ?
C84 C85 1.408(12) . ?
C85 H85 0.9500 . ?
C85 C86 1.365(12) . ?
C86 H86 0.9500 . ?
C86 C87 1.437(11) . ?
C87 C88 1.411(11) . ?
C88 C89 1.493(11) . ?
C89 C90 1.449(11) . ?
C89 C98 1.353(11) . ?
C90 C91 1.418(12) . ?
C90 C95 1.415(11) . ?
C91 H91 0.9500 . ?
C91 C92 1.372(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.407(13) . ?
C93 H93 0.9500 . ?
C93 C94 1.351(14) . ?
C94 H94 0.9500 . ?
C94 C95 1.427(12) . ?
C95 C96 1.426(14) . ?
C96 H96 0.9500 . ?
C96 C97 1.358(13) . ?
C97 H97 0.9500 . ?
C97 C98 1.414(11) . ?
C99 C100 1.3900 . ?
C99 C104 1.3900 . ?
C99 B4 1.609(11) . ?
C100 C101 1.3900 . ?
C101 C102 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C2 C3 F2 -1.2(6) . . . . ?
F1 C2 C3 C4 179.1(6) . . . . ?
F2 C3 C4 F3 -1.0(6) . . . . ?
F2 C3 C4 C5 -179.7(6) . . . . ?
F3 C4 C5 F4 0.1(6) . . . . ?
F3 C4 C5 C6 -178.8(6) . . . . ?
F4 C5 C6 F5 2.0(6) . . . . ?
F4 C5 C6 C1 -178.9(7) . . . . ?
F6 C48 C49 F7 1.5(13) . . . . ?
F6 C48 C49 C50 179.7(8) . . . . ?
F7 C49 C50 F8 0.6(14) . . . . ?
F7 C49 C50 C51 -179.4(8) . . . . ?
F8 C50 C51 F9 -1.5(13) . . . . ?
F8 C50 C51 C52 177.3(8) . . . . ?
F9 C51 C52 F10 -0.2(13) . . . . ?
F9 C51 C52 C47 179.6(8) . . . . ?
F11 C54 C55 F12 1.1(6) . . . . ?
F11 C54 C55 C56 -178.9(5) . . . . ?
F12 C55 C56 F13 -0.5(6) . . . . ?
F12 C55 C56 C57 180.0(6) . . . . ?
F13 C56 C57 F14 -2.0(6) . . . . ?
F13 C56 C57 C58 -179.5(6) . . . . ?
F14 C57 C58 F15 1.1(6) . . . . ?
F14 C57 C58 C53 -177.6(6) . . . . ?
F16 C100 C101 F17 -0.4(6) . . . . ?
F16 C100 C101 C102 179.9(5) . . . . ?
F17 C101 C102 F18 2.0(6) . . . . ?
F17 C101 C102 C103 -179.8(6) . . . . ?
F18 C102 C103 F19 -1.1(6) . . . . ?
F18 C102 C103 C104 178.2(6) . . . . ?
F19 C103 C104 F20 -1.8(6) . . . . ?
F19 C103 C104 C99 179.3(5) . . . . ?
O1 C7 C8 C9 -179.6(8) . . . . ?
O1 C7 C16 C15 176.5(7) . . . . ?
O1 C7 C16 C17 -9.1(13) . . . . ?
O2 C27 C28 C29 178.4(8) . . . . ?
O2 C27 C36 C35 -179.0(7) . . . . ?
O2 C27 C36 C37 1.4(11) . . . . ?
O5 C79 C80 C81 179.9(7) . . . . ?
O5 C79 C88 C87 -178.9(7) . . . . ?
O5 C79 C88 C89 1.9(11) . . . . ?
O6 C59 C60 C61 -179.3(8) . . . . ?
O6 C59 C68 C67 176.7(7) . . . . ?
O6 C59 C68 C69 -5.7(12) . . . . ?
C1 C2 C3 F2 179.7(6) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C1 C6 F5 179.0(6) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 B1 O1 81.4(8) . . . . ?
C2 C1 B1 O2 -99.6(9) . . . . ?
C2 C3 C4 F3 178.8(6) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 F4 178.9(7) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 F5 -179.1(6) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 F1 -179.1(6) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 B1 O1 -99.1(8) . . . . ?
C6 C1 B1 O2 79.9(9) . . . . ?
C7 O1 B1 O2 -5.2(12) . . . . ?
C7 O1 B1 C1 173.8(7) . . . . ?
C7 C8 C9 C10 5.0(14) . . . . ?
C7 C16 C17 C18 80.5(11) . . . . ?
C7 C16 C17 C26 -99.9(11) . . . . ?
C8 C7 C16 C15 1.6(13) . . . . ?
C8 C7 C16 C17 176.0(8) . . . . ?
C8 C9 C10 C11 177.1(9) . . . . ?
C8 C9 C10 C15 -2.9(14) . . . . ?
C9 C10 C11 C12 -177.2(9) . . . . ?
C9 C10 C15 C14 178.0(8) . . . . ?
C9 C10 C15 C16 0.0(13) . . . . ?
C10 C11 C12 C13 -2.4(15) . . . . ?
C10 C15 C16 C7 0.6(12) . . . . ?
C10 C15 C16 C17 -174.1(8) . . . . ?
C11 C10 C15 C14 -2.0(13) . . . . ?
C11 C10 C15 C16 -180.0(8) . . . . ?
C11 C12 C13 C14 1.5(15) . . . . ?
C12 C13 C14 C15 -0.9(14) . . . . ?
C13 C14 C15 C10 1.1(13) . . . . ?
C13 C14 C15 C16 179.1(8) . . . . ?
C14 C15 C16 C7 -177.3(8) . . . . ?
C14 C15 C16 C17 8.0(12) . . . . ?
C15 C10 C11 C12 2.7(14) . . . . ?
C15 C16 C17 C18 -105.1(9) . . . . ?
C15 C16 C17 C26 74.4(11) . . . . ?
C16 C7 C8 C9 -4.4(14) . . . . ?
C16 C17 C18 C19 -0.7(13) . . . . ?
C16 C17 C18 C23 179.7(7) . . . . ?
C16 C17 C26 O3 4.1(11) . . . . ?
C16 C17 C26 C25 178.5(8) . . . . ?
C17 C18 C19 C20 179.2(8) . . . . ?
C17 C18 C23 C22 179.7(8) . . . . ?
C17 C18 C23 C24 0.4(12) . . . . ?
C18 C17 C26 O3 -176.3(7) . . . . ?
C18 C17 C26 C25 -2.0(13) . . . . ?
C18 C19 C20 C21 2.7(13) . . . . ?
C18 C23 C24 C25 0.9(13) . . . . ?
C19 C18 C23 C22 0.1(13) . . . . ?
C19 C18 C23 C24 -179.2(8) . . . . ?
C19 C20 C21 C22 -3.2(14) . . . . ?
C20 C21 C22 C23 2.0(13) . . . . ?
C21 C22 C23 C18 -0.5(13) . . . . ?
C21 C22 C23 C24 178.8(9) . . . . ?
C22 C23 C24 C25 -178.4(9) . . . . ?
C23 C18 C19 C20 -1.2(13) . . . . ?
C23 C24 C25 C26 -2.5(13) . . . . ?
C24 C25 C26 O3 177.2(8) . . . . ?
C24 C25 C26 C17 3.2(13) . . . . ?
C26 O3 B2 O4 -166.2(7) . . . . ?
C26 O3 B2 C47 16.2(15) . . . . ?
C26 C17 C18 C19 179.7(8) . . . . ?
C26 C17 C18 C23 0.2(12) . . . . ?
C27 O2 B1 O1 -178.5(7) . . . . ?
C27 O2 B1 C1 2.6(13) . . . . ?
C27 C28 C29 C30 0.6(13) . . . . ?
C27 C36 C37 C38 87.0(10) . . . . ?
C27 C36 C37 C46 -90.7(10) . . . . ?
C28 C27 C36 C35 -2.2(12) . . . . ?
C28 C27 C36 C37 178.1(7) . . . . ?
C28 C29 C30 C31 -179.5(8) . . . . ?
C28 C29 C30 C35 -2.6(13) . . . . ?
C29 C30 C31 C32 176.4(9) . . . . ?
C29 C30 C35 C34 -175.7(8) . . . . ?
C29 C30 C35 C36 2.1(11) . . . . ?
C30 C31 C32 C33 -1.4(14) . . . . ?
C30 C35 C36 C27 0.2(11) . . . . ?
C30 C35 C36 C37 179.8(7) . . . . ?
C31 C30 C35 C34 1.3(12) . . . . ?
C31 C30 C35 C36 179.2(7) . . . . ?
C31 C32 C33 C34 2.5(13) . . . . ?
C32 C33 C34 C35 -1.7(13) . . . . ?
C33 C34 C35 C30 -0.2(12) . . . . ?
C33 C34 C35 C36 -178.0(8) . . . . ?
C34 C35 C36 C27 178.0(8) . . . . ?
C34 C35 C36 C37 -2.4(12) . . . . ?
C35 C30 C31 C32 -0.5(13) . . . . ?
C35 C36 C37 C38 -92.7(10) . . . . ?
C35 C36 C37 C46 89.6(10) . . . . ?
C36 C27 C28 C29 1.9(13) . . . . ?
C36 C37 C38 C39 6.8(12) . . . . ?
C36 C37 C38 C43 -172.4(8) . . . . ?
C36 C37 C46 O4 -11.6(13) . . . . ?
C36 C37 C46 C45 172.6(8) . . . . ?
C37 C38 C39 C40 177.3(8) . . . . ?
C37 C38 C43 C42 -179.7(7) . . . . ?
C37 C38 C43 C44 -1.5(12) . . . . ?
C38 C37 C46 O4 170.7(7) . . . . ?
C38 C37 C46 C45 -5.1(13) . . . . ?
C38 C39 C40 C41 3.4(14) . . . . ?
C38 C43 C44 C45 -2.9(13) . . . . ?
C39 C38 C43 C42 1.1(12) . . . . ?
C39 C38 C43 C44 179.3(8) . . . . ?
C39 C40 C41 C42 -0.9(14) . . . . ?
C40 C41 C42 C43 -1.5(14) . . . . ?
C41 C42 C43 C38 1.4(13) . . . . ?
C41 C42 C43 C44 -176.8(8) . . . . ?
C42 C43 C44 C45 175.2(9) . . . . ?
C43 C38 C39 C40 -3.5(13) . . . . ?
C43 C44 C45 C46 3.3(14) . . . . ?
C44 C45 C46 O4 -175.1(8) . . . . ?
C44 C45 C46 C37 0.7(14) . . . . ?
C46 O4 B2 O3 6.8(12) . . . . ?
C46 O4 B2 C47 -175.4(7) . . . . ?
C46 C37 C38 C39 -175.4(8) . . . . ?
C46 C37 C38 C43 5.3(12) . . . . ?
C47 C48 C49 F7 -178.5(8) . . . . ?
C47 C48 C49 C50 -0.2(15) . . . . ?
C48 C47 C52 F10 -179.1(7) . . . . ?
C48 C47 C52 C51 1.1(13) . . . . ?
C48 C47 B2 O3 67.8(12) . . . . ?
C48 C47 B2 O4 -109.8(10) . . . . ?
C48 C49 C50 F8 -177.6(8) . . . . ?
C48 C49 C50 C51 2.4(14) . . . . ?
C49 C50 C51 F9 178.6(8) . . . . ?
C49 C50 C51 C52 -2.7(14) . . . . ?
C50 C51 C52 F10 -178.9(8) . . . . ?
C50 C51 C52 C47 0.9(14) . . . . ?
C52 C47 C48 F6 178.6(7) . . . . ?
C52 C47 C48 C49 -1.4(13) . . . . ?
C52 C47 B2 O3 -109.1(11) . . . . ?
C52 C47 B2 O4 73.3(11) . . . . ?
C53 C54 C55 F12 -180.0(6) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C53 C58 F15 -178.6(6) . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C54 C53 B3 O5 69.9(9) . . . . ?
C54 C53 B3 O6 -109.8(7) . . . . ?
C54 C55 C56 F13 179.5(6) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 F14 177.6(6) . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 F15 178.6(6) . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C58 C53 C54 F11 178.8(5) . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C58 C53 B3 O5 -104.6(8) . . . . ?
C58 C53 B3 O6 75.7(8) . . . . ?
C59 O6 B3 O5 -1.4(12) . . . . ?
C59 O6 B3 C53 178.3(6) . . . . ?
C59 C60 C61 C62 2.4(14) . . . . ?
C59 C68 C69 C70 83.2(11) . . . . ?
C59 C68 C69 C78 -98.4(10) . . . . ?
C60 C59 C68 C67 -1.6(13) . . . . ?
C60 C59 C68 C69 175.9(8) . . . . ?
C60 C61 C62 C63 178.2(8) . . . . ?
C60 C61 C62 C67 -1.5(14) . . . . ?
C61 C62 C63 C64 -177.7(9) . . . . ?
C61 C62 C67 C66 179.8(8) . . . . ?
C61 C62 C67 C68 -1.0(13) . . . . ?
C62 C63 C64 C65 -2.1(15) . . . . ?
C62 C67 C68 C59 2.5(12) . . . . ?
C62 C67 C68 C69 -175.1(8) . . . . ?
C63 C62 C67 C66 0.1(12) . . . . ?
C63 C62 C67 C68 179.3(8) . . . . ?
C63 C64 C65 C66 0.1(15) . . . . ?
C64 C65 C66 C67 2.1(14) . . . . ?
C65 C66 C67 C62 -2.1(13) . . . . ?
C65 C66 C67 C68 178.8(8) . . . . ?
C66 C67 C68 C59 -178.4(8) . . . . ?
C66 C67 C68 C69 4.1(12) . . . . ?
C67 C62 C63 C64 2.0(13) . . . . ?
C67 C68 C69 C70 -99.3(10) . . . . ?
C67 C68 C69 C78 79.1(10) . . . . ?
C68 C59 C60 C61 -0.8(14) . . . . ?
C68 C69 C70 C71 1.2(12) . . . . ?
C68 C69 C70 C75 -178.6(7) . . . . ?
C68 C69 C78 O8 2.4(11) . . . . ?
C68 C69 C78 C77 176.9(8) . . . . ?
C69 C70 C71 C72 178.8(8) . . . . ?
C69 C70 C75 C74 -179.7(8) . . . . ?
C69 C70 C75 C76 -0.7(12) . . . . ?
C70 C69 C78 O8 -179.2(7) . . . . ?
C70 C69 C78 C77 -4.7(12) . . . . ?
C70 C71 C72 C73 2.2(13) . . . . ?
C70 C75 C76 C77 -0.2(13) . . . . ?
C71 C70 C75 C74 0.5(12) . . . . ?
C71 C70 C75 C76 179.5(7) . . . . ?
C71 C72 C73 C74 -2.0(13) . . . . ?
C72 C73 C74 C75 1.1(14) . . . . ?
C73 C74 C75 C70 -0.4(13) . . . . ?
C73 C74 C75 C76 -179.3(9) . . . . ?
C74 C75 C76 C77 178.8(9) . . . . ?
C75 C70 C71 C72 -1.4(12) . . . . ?
C75 C76 C77 C78 -1.3(13) . . . . ?
C76 C77 C78 O8 178.0(8) . . . . ?
C76 C77 C78 C69 3.8(13) . . . . ?
C78 O8 B4 O7 -172.1(7) . . . . ?
C78 O8 B4 C99 11.6(14) . . . . ?
C78 C69 C70 C71 -177.1(8) . . . . ?
C78 C69 C70 C75 3.1(12) . . . . ?
C79 O5 B3 O6 -171.3(7) . . . . ?
C79 O5 B3 C53 9.0(13) . . . . ?
C79 C80 C81 C82 -1.0(13) . . . . ?
C79 C88 C89 C90 77.5(11) . . . . ?
C79 C88 C89 C98 -97.2(10) . . . . ?
C80 C79 C88 C87 -1.5(12) . . . . ?
C80 C79 C88 C89 179.4(8) . . . . ?
C80 C81 C82 C83 -179.5(8) . . . . ?
C80 C81 C82 C87 -1.5(12) . . . . ?
C81 C82 C83 C84 178.9(8) . . . . ?
C81 C82 C87 C86 -178.9(7) . . . . ?
C81 C82 C87 C88 2.7(12) . . . . ?
C82 C83 C84 C85 -0.7(14) . . . . ?
C82 C87 C88 C79 -1.2(12) . . . . ?
C82 C87 C88 C89 177.9(7) . . . . ?
C83 C82 C87 C86 -0.9(12) . . . . ?
C83 C82 C87 C88 -179.3(8) . . . . ?
C83 C84 C85 C86 0.5(14) . . . . ?
C84 C85 C86 C87 -0.5(13) . . . . ?
C85 C86 C87 C82 0.7(12) . . . . ?
C85 C86 C87 C88 179.1(8) . . . . ?
C86 C87 C88 C79 -179.6(8) . . . . ?
C86 C87 C88 C89 -0.5(12) . . . . ?
C87 C82 C83 C84 0.9(13) . . . . ?
C87 C88 C89 C90 -101.6(9) . . . . ?
C87 C88 C89 C98 83.7(11) . . . . ?
C88 C79 C80 C81 2.6(13) . . . . ?
C88 C89 C90 C91 7.4(12) . . . . ?
C88 C89 C90 C95 -173.5(8) . . . . ?
C88 C89 C98 O7 -8.6(13) . . . . ?
C88 C89 C98 C97 174.2(8) . . . . ?
C89 C90 C91 C92 178.3(8) . . . . ?
C89 C90 C95 C94 -179.0(8) . . . . ?
C89 C90 C95 C96 -1.4(13) . . . . ?
C90 C89 C98 O7 176.7(7) . . . . ?
C90 C89 C98 C97 -0.5(13) . . . . ?
C90 C91 C92 C93 0.5(13) . . . . ?
C90 C95 C96 C97 0.4(14) . . . . ?
C91 C90 C95 C94 0.1(12) . . . . ?
C91 C90 C95 C96 177.7(8) . . . . ?
C91 C92 C93 C94 0.6(14) . . . . ?
C92 C93 C94 C95 -1.3(15) . . . . ?
C93 C94 C95 C90 1.0(14) . . . . ?
C93 C94 C95 C96 -176.5(9) . . . . ?
C94 C95 C96 C97 177.8(8) . . . . ?
C95 C90 C91 C92 -0.8(13) . . . . ?
C95 C96 C97 C98 0.6(14) . . . . ?
C96 C97 C98 O7 -177.8(8) . . . . ?
C96 C97 C98 C89 -0.5(14) . . . . ?
C98 O7 B4 O8 -1.4(12) . . . . ?
C98 O7 B4 C99 175.1(6) . . . . ?
C98 C89 C90 C91 -177.7(8) . . . . ?
C98 C89 C90 C95 1.4(12) . . . . ?
C99 C100 C101 F17 179.8(6) . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C100 C99 C104 F20 -178.8(6) . . . . ?
C100 C99 C104 C103 0.0 . . . . ?
C100 C99 B4 O7 -99.7(8) . . . . ?
C100 C99 B4 O8 76.6(9) . . . . ?
C100 C101 C102 F18 -178.2(6) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 F19 -179.3(5) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 F20 178.9(6) . . . . ?
C102 C103 C104 C99 0.0 . . . . ?
C104 C99 C100 F16 -179.9(5) . . . . ?
C104 C99 C100 C101 0.0 . . . . ?
C104 C99 B4 O7 79.5(8) . . . . ?
C104 C99 B4 O8 -104.2(8) . . . . ?
B1 O1 C7 C8 -106.6(9) . . . . ?
B1 O1 C7 C16 78.1(11) . . . . ?
B1 O2 C27 C28 41.7(12) . . . . ?
B1 O2 C27 C36 -141.6(8) . . . . ?
B1 C1 C2 F1 0.4(7) . . . . ?
B1 C1 C2 C3 179.5(6) . . . . ?
B1 C1 C6 F5 -0.5(7) . . . . ?
B1 C1 C6 C5 -179.5(6) . . . . ?
B2 O3 C26 C17 -171.5(9) . . . . ?
B2 O3 C26 C25 14.1(14) . . . . ?
B2 O4 C46 C37 82.9(10) . . . . ?
B2 O4 C46 C45 -101.2(10) . . . . ?
B2 C47 C48 F6 1.4(12) . . . . ?
B2 C47 C48 C49 -178.6(9) . . . . ?
B2 C47 C52 F10 -1.9(12) . . . . ?
B2 C47 C52 C51 178.3(9) . . . . ?
B3 O5 C79 C80 28.8(13) . . . . ?
B3 O5 C79 C88 -153.7(8) . . . . ?
B3 O6 C59 C60 -106.1(9) . . . . ?
B3 O6 C59 C68 75.4(11) . . . . ?
B3 C53 C54 F11 4.4(7) . . . . ?
B3 C53 C54 C55 -174.4(6) . . . . ?
B3 C53 C58 F15 -4.1(7) . . . . ?
B3 C53 C58 C57 174.5(6) . . . . ?
B4 O7 C98 C89 77.0(11) . . . . ?
B4 O7 C98 C97 -105.6(9) . . . . ?
B4 O8 C78 C69 -152.2(9) . . . . ?
B4 O8 C78 C77 33.3(13) . . . . ?
B4 C99 C100 F16 -0.6(7) . . . . ?
B4 C99 C100 C101 179.2(6) . . . . ?
B4 C99 C104 F20 1.9(7) . . . . ?
B4 C99 C104 C103 -179.2(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5964(14)
2 0.4036(14)
