#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:04:01 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228293 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/16/7121656.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_7121656
loop_
_publ_author_name
'Wixtrom, Alex I.'
'Parvez, Zeeshan A.'
'Savage, Miles D.'
'Qian, Elaine A.'
'Jung, Dahee'
'Khan, Saeed I.'
'Rheingold, Arnold L.'
'Spokoyny, Alexander M.'
_publ_section_title
;
 Tuning the electrochemical potential of perfunctionalized dodecaborate
 clusters through vertex differentiation.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5867
_journal_page_last               5870
_journal_paper_doi               10.1039/c8cc03477j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C84 H24 B12 F60 O12, C16 H36 N'
_chemical_formula_sum            'C100 H60 B12 F60 N O12'
_chemical_formula_weight         2737.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-04-29 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                97.6210(10)
_cell_angle_beta                 100.2900(10)
_cell_angle_gamma                93.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3889(3)
_cell_length_b                   13.8983(3)
_cell_length_c                   29.7778(7)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.07
_cell_measurement_theta_min      3.05
_cell_volume                     5382.7(2)
_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 0.955
_diffrn_measured_fraction_theta_max 0.951
_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  0.0465
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            92226
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.232
_diffrn_reflns_theta_min         1.524
_diffrn_source                   'I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.606
_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            red
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2726
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1768
_refine_ls_number_reflns         18759
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0803P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12994
_reflns_number_total             18759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc03477j2.cif
_cod_data_source_block           cu_alex1519s_a
_cod_depositor_comments
'Adding full bibliography for 7121656--7121657.cif.'
_cod_database_code               7121656
_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. 
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
O1 O 0.54006(11) 0.07130(11) 0.90804(5) 0.0230(4) Uani 1 1 d . . . . .
O2 O 0.30644(11) 0.02606(11) 0.92711(5) 0.0227(4) Uani 1 1 d . . . . .
O3 O 0.44554(12) 0.21182(10) 0.98761(6) 0.0238(4) Uani 1 1 d . . . . .
O4 O 0.68336(11) 0.15879(11) 1.00936(5) 0.0219(3) Uani 1 1 d . . . . .
O5 O 0.68756(11) -0.07090(11) 0.96023(5) 0.0239(4) Uani 1 1 d . . . . .
O6 O 0.45333(12) -0.15957(11) 0.91302(5) 0.0251(4) Uani 1 1 d . . . . .
O7 O 0.67883(12) 0.15194(11) 0.49264(6) 0.0247(4) Uani 1 1 d . . . . .
O8 O 0.52977(12) 0.19618(11) 0.56806(5) 0.0257(4) Uani 1 1 d . . . . .
O9 O 0.43394(12) 0.18779(11) 0.45876(6) 0.0273(4) Uani 1 1 d . . . . .
O10 O 0.30345(12) -0.02220(11) 0.42238(6) 0.0260(4) Uani 1 1 d . . . . .
O11 O 0.53289(12) 0.01240(11) 0.39934(6) 0.0267(4) Uani 1 1 d . . . . .
O12 O 0.69419(12) -0.08207(11) 0.47101(6) 0.0259(4) Uani 1 1 d . . . . .
B1 B 0.5249(2) 0.03971(19) 0.95011(9) 0.0204(6) Uani 1 1 d . . . . .
B2 B 0.3957(2) 0.01668(19) 0.95924(9) 0.0211(6) Uani 1 1 d . . . . .
B3 B 0.4749(2) 0.11713(18) 0.99359(9) 0.0199(5) Uani 1 1 d . . . . .
B4 B 0.6031(2) 0.08570(18) 1.00615(9) 0.0196(5) Uani 1 1 d . . . . .
B5 B 0.60506(19) -0.04049(18) 0.97974(9) 0.0194(5) Uani 1 1 d . . . . .
B6 B 0.4748(2) -0.08315(19) 0.95021(9) 0.0207(6) Uani 1 1 d . . . . .
B7 B 0.6004(2) 0.08052(19) 0.49560(9) 0.0219(6) Uani 1 1 d . . . . .
B8 B 0.5202(2) 0.10741(19) 0.53849(10) 0.0233(6) Uani 1 1 d . . . . .
B9 B 0.4678(2) 0.10616(19) 0.47912(9) 0.0225(6) Uani 1 1 d . . . . .
B10 B 0.3955(2) -0.01123(19) 0.45558(10) 0.0232(6) Uani 1 1 d . . . . .
B11 B 0.5199(2) 0.01062(19) 0.44494(9) 0.0233(6) Uani 1 1 d . . . . .
B12 B 0.6080(2) -0.04834(19) 0.48607(9) 0.0237(6) Uani 1 1 d . . . . .
F1 F 0.50851(14) 0.25116(13) 0.86021(6) 0.0589(5) Uani 1 1 d . . . . .
F2 F 0.49203(16) 0.26615(18) 0.76941(7) 0.0836(7) Uani 1 1 d . . . . .
F3 F 0.60342(14) 0.15874(16) 0.71752(6) 0.0661(6) Uani 1 1 d . . . . .
F4 F 0.73270(14) 0.03832(12) 0.75646(6) 0.0532(5) Uani 1 1 d . . . . .
F5 F 0.75058(13) 0.02310(12) 0.84689(6) 0.0490(4) Uani 1 1 d . . . . .
F6 F 0.18477(11) -0.04117(10) 0.82701(5) 0.0380(4) Uani 1 1 d . . . . .
F7 F -0.00949(12) -0.01671(12) 0.79000(6) 0.0486(4) Uani 1 1 d . . . . .
F8 F -0.09098(11) 0.15238(13) 0.81472(6) 0.0503(4) Uani 1 1 d . . . . .
F9 F 0.02030(12) 0.29341(12) 0.87849(6) 0.0492(4) Uani 1 1 d . . . . .
F10 F 0.20989(11) 0.26562(10) 0.91946(5) 0.0398(4) Uani 1 1 d . . . . .
F11 F 0.40776(12) 0.37512(10) 0.92992(5) 0.0392(4) Uani 1 1 d . . . . .
F12 F 0.27703(13) 0.51324(12) 0.93738(6) 0.0528(5) Uani 1 1 d . . . . .
F13 F 0.24757(12) 0.59235(11) 1.02207(7) 0.0529(5) Uani 1 1 d . . . . .
F14 F 0.35101(14) 0.53272(12) 1.09900(6) 0.0547(5) Uani 1 1 d . . . . .
F15 F 0.48105(13) 0.39414(11) 1.09175(6) 0.0489(4) Uani 1 1 d . . . . .
F16 F 0.81424(11) 0.32928(10) 1.11322(5) 0.0362(4) Uani 1 1 d . . . . .
F17 F 0.95144(12) 0.47867(10) 1.11379(5) 0.0386(4) Uani 1 1 d . . . . .
F18 F 1.06012(11) 0.47880(10) 1.04502(6) 0.0391(4) Uani 1 1 d . . . . .
F19 F 1.02408(12) 0.33011(11) 0.97353(5) 0.0424(4) Uani 1 1 d . . . . .
F20 F 0.88089(12) 0.18393(10) 0.97040(5) 0.0381(4) Uani 1 1 d . . . . .
F21 F 0.90162(11) 0.00289(10) 0.97671(6) 0.0402(4) Uani 1 1 d . . . . .
F22 F 1.03534(12) -0.00905(12) 0.91894(6) 0.0505(5) Uani 1 1 d . . . . .
F23 F 1.03337(12) -0.17670(14) 0.85988(6) 0.0523(5) Uani 1 1 d . . . . .
F24 F 0.89954(12) -0.33119(12) 0.86012(5) 0.0465(4) Uani 1 1 d . . . . .
F25 F 0.76430(11) -0.31793(10) 0.91712(5) 0.0384(4) Uani 1 1 d . . . . .
F26 F 0.65104(13) -0.16877(15) 0.85465(7) 0.0671(6) Uani 1 1 d . . . . .
F27 F 0.70766(14) -0.33494(19) 0.81296(7) 0.0907(8) Uani 1 1 d . . . . .
F28 F 0.56845(19) -0.48786(15) 0.77846(6) 0.0843(7) Uani 1 1 d . . . . .
F29 F 0.36806(18) -0.46829(14) 0.77930(8) 0.0858(7) Uani 1 1 d . . . . .
F30 F 0.31083(13) -0.30290(14) 0.82053(6) 0.0623(5) Uani 1 1 d . . . . .
F31 F 0.83033(14) 0.26512(14) 0.58190(6) 0.0612(5) Uani 1 1 d . . . . .
F32 F 0.97088(16) 0.41774(13) 0.59383(8) 0.0895(8) Uani 1 1 d . . . . .
F33 F 1.07498(15) 0.44499(14) 0.52599(11) 0.1084(10) Uani 1 1 d . . . . .
F34 F 1.03499(18) 0.3218(2) 0.44538(10) 0.1099(10) Uani 1 1 d . . . . .
F35 F 0.89118(16) 0.17085(16) 0.43263(7) 0.0715(6) Uani 1 1 d . . . . .
F36 F 0.41586(13) 0.22742(12) 0.65658(6) 0.0530(5) Uani 1 1 d . . . . .
F37 F 0.36788(14) 0.39879(16) 0.69634(7) 0.0761(7) Uani 1 1 d . . . . .
F38 F 0.48629(17) 0.56522(13) 0.69647(6) 0.0713(6) Uani 1 1 d . . . . .
F39 F 0.66252(19) 0.55426(12) 0.66390(7) 0.0788(7) Uani 1 1 d . . . . .
F40 F 0.71303(14) 0.38371(12) 0.62587(7) 0.0624(5) Uani 1 1 d . . . . .
F41 F 0.51991(14) 0.40777(11) 0.55268(6) 0.0513(5) Uani 1 1 d . . . . .
F42 F 0.3916(2) 0.53867(13) 0.57241(9) 0.0906(8) Uani 1 1 d . . . . .
F43 F 0.23199(17) 0.56664(16) 0.50775(12) 0.1183(12) Uani 1 1 d . . . . .
F44 F 0.19887(15) 0.45645(18) 0.42243(11) 0.1166(11) Uani 1 1 d . . . . .
F45 F 0.32871(16) 0.32124(13) 0.40310(7) 0.0716(6) Uani 1 1 d . . . . .
F46 F 0.16828(14) 0.17561(12) 0.39484(6) 0.0531(5) Uani 1 1 d . . . . .
F47 F -0.02247(15) 0.17199(17) 0.34675(7) 0.0788(7) Uani 1 1 d . . . . .
F48 F -0.10462(13) 0.01355(19) 0.28554(7) 0.0857(7) Uani 1 1 d . . . . .
F49 F 0.00537(14) -0.14261(15) 0.27177(6) 0.0681(6) Uani 1 1 d . . . . .
F50 F 0.19784(13) -0.13810(11) 0.31894(5) 0.0443(4) Uani 1 1 d . . . . .
F51 F 0.5028(2) 0.1543(2) 0.33232(12) 0.0500(8) Uani 0.674(4) 1 d . . P A 1
F52 F 0.4786(2) 0.1197(2) 0.23906(10) 0.0710(11) Uani 0.674(4) 1 d . . P A 1
F53 F 0.5868(2) -0.0138(3) 0.19861(9) 0.0665(10) Uani 0.674(4) 1 d . . P A 1
F54 F 0.7167(2) -0.1127(2) 0.25060(11) 0.0616(10) Uani 0.674(4) 1 d . . P A 1
F55 F 0.7436(2) -0.0786(2) 0.34358(12) 0.0442(8) Uani 0.674(4) 1 d . . P A 1
F51A F 0.5039(5) 0.1291(5) 0.2994(3) 0.060(2) Uani 0.326(4) 1 d . . P A 2
F52A F 0.5408(5) 0.0464(5) 0.2173(2) 0.064(2) Uani 0.326(4) 1 d . . P A 2
F53A F 0.6724(6) -0.0918(4) 0.2132(2) 0.068(2) Uani 0.326(4) 1 d . . P A 2
F54A F 0.7725(4) -0.1465(4) 0.2927(2) 0.064(2) Uani 0.326(4) 1 d . . P A 2
F55A F 0.7427(5) -0.0592(5) 0.3751(3) 0.0555(17) Uani 0.326(4) 1 d . . P A 2
F56 F 0.70569(11) -0.34374(10) 0.41025(5) 0.0381(4) Uani 1 1 d . . . . .
F57 F 0.82649(13) -0.37024(11) 0.34697(6) 0.0481(4) Uani 1 1 d . . . . .
F58 F 0.98417(13) -0.23851(13) 0.34810(6) 0.0505(4) Uani 1 1 d . . . . .
F59 F 1.02627(11) -0.08028(11) 0.41548(6) 0.0463(4) Uani 1 1 d . . . . .
F60 F 0.91020(11) -0.05602(10) 0.48024(6) 0.0394(4) Uani 1 1 d . . . . .
C1 C 0.63296(19) 0.12518(19) 0.90618(9) 0.0307(6) Uani 1 1 d . . . . .
H1A H 0.6920 0.0898 0.9177 0.037 Uiso 1 1 calc R U . . .
H1B H 0.6390 0.1899 0.9254 0.037 Uiso 1 1 calc R U . . .
C2 C 0.62950(19) 0.13639(18) 0.85635(9) 0.0294(6) Uani 1 1 d . . . . .
C3 C 0.5650(2) 0.1982(2) 0.83538(10) 0.0398(7) Uani 1 1 d . . . . .
C4 C 0.5558(2) 0.2057(2) 0.78930(11) 0.0498(8) Uani 1 1 d . . . . .
C5 C 0.6119(2) 0.1520(2) 0.76274(10) 0.0435(7) Uani 1 1 d . . . . .
C6 C 0.6778(2) 0.0910(2) 0.78252(9) 0.0364(6) Uani 1 1 d . . . . .
C7 C 0.6858(2) 0.08405(18) 0.82867(9) 0.0316(6) Uani 1 1 d . . . . .
C8 C 0.31142(17) 0.09562(17) 0.89561(8) 0.0252(5) Uani 1 1 d . . . . .
H8A H 0.3488 0.0706 0.8713 0.030 Uiso 1 1 calc R U . . .
H8B H 0.3477 0.1579 0.9123 0.030 Uiso 1 1 calc R U . . .
C9 C 0.20360(17) 0.11129(17) 0.87430(8) 0.0247(5) Uani 1 1 d . . . . .
C10 C 0.14548(19) 0.04169(18) 0.84089(8) 0.0273(5) Uani 1 1 d . . . . .
C11 C 0.0459(2) 0.05405(19) 0.82140(9) 0.0329(6) Uani 1 1 d . . . . .
C12 C 0.00491(19) 0.1385(2) 0.83418(10) 0.0360(7) Uani 1 1 d . . . . .
C13 C 0.0601(2) 0.2097(2) 0.86688(9) 0.0339(6) Uani 1 1 d . . . . .
C14 C 0.15849(19) 0.19472(18) 0.88700(9) 0.0296(6) Uani 1 1 d . . . . .
C15 C 0.51402(18) 0.29645(16) 1.00540(9) 0.0282(6) Uani 1 1 d . . . . .
H15A H 0.5603 0.3081 0.9838 0.034 Uiso 1 1 calc R U . . .
H15B H 0.5555 0.2891 1.0356 0.034 Uiso 1 1 calc R U . . .
C16 C 0.44730(18) 0.37907(16) 1.01057(9) 0.0266(5) Uani 1 1 d . . . . .
C17 C 0.39345(19) 0.41169(17) 0.97212(9) 0.0302(6) Uani 1 1 d . . . . .
C18 C 0.3262(2) 0.48169(19) 0.97552(10) 0.0364(7) Uani 1 1 d . . . . .
C19 C 0.3122(2) 0.52258(18) 1.01847(11) 0.0369(7) Uani 1 1 d . . . . .
C20 C 0.3645(2) 0.49293(19) 1.05714(10) 0.0371(7) Uani 1 1 d . . . . .
C21 C 0.4314(2) 0.42189(18) 1.05280(10) 0.0332(6) Uani 1 1 d . . . . .
C22 C 0.77277(18) 0.16132(18) 1.04345(9) 0.0292(6) Uani 1 1 d . . . . .
H22A H 0.8073 0.1012 1.0376 0.035 Uiso 1 1 calc R U . . .
H22B H 0.7544 0.1646 1.0743 0.035 Uiso 1 1 calc R U . . .
C23 C 0.84355(17) 0.24926(16) 1.04212(8) 0.0237(5) Uani 1 1 d . . . . .
C24 C 0.86333(18) 0.32762(17) 1.07741(9) 0.0259(5) Uani 1 1 d . . . . .
C25 C 0.93346(19) 0.40494(17) 1.07829(9) 0.0271(5) Uani 1 1 d . . . . .
C26 C 0.98821(18) 0.40550(17) 1.04340(9) 0.0279(6) Uani 1 1 d . . . . .
C27 C 0.97013(19) 0.33042(18) 1.00748(9) 0.0283(6) Uani 1 1 d . . . . .
C28 C 0.89845(18) 0.25497(17) 1.00681(8) 0.0260(5) Uani 1 1 d . . . . .
C29 C 0.75002(17) -0.14173(17) 0.97874(9) 0.0255(5) Uani 1 1 d . . . . .
H29A H 0.7086 -0.2038 0.9778 0.031 Uiso 1 1 calc R U . . .
H29B H 0.7832 -0.1178 1.0111 0.031 Uiso 1 1 calc R U . . .
C30 C 0.82867(17) -0.15603(17) 0.94856(9) 0.0256(5) Uani 1 1 d . . . . .
C31 C 0.89959(18) -0.08009(18) 0.94789(9) 0.0289(6) Uani 1 1 d . . . . .
C32 C 0.96797(19) -0.0854(2) 0.91850(10) 0.0357(7) Uani 1 1 d . . . . .
C33 C 0.9666(2) -0.1695(2) 0.88859(9) 0.0361(7) Uani 1 1 d . . . . .
C34 C 0.8991(2) -0.2478(2) 0.88868(9) 0.0338(6) Uani 1 1 d . . . . .
C35 C 0.83055(18) -0.24001(18) 0.91862(9) 0.0287(6) Uani 1 1 d . . . . .
C36 C 0.4489(2) -0.14134(18) 0.86658(8) 0.0317(6) Uani 1 1 d . . . . .
H36A H 0.4961 -0.0841 0.8658 0.038 Uiso 1 1 calc R U . . .
H36B H 0.3790 -0.1282 0.8529 0.038 Uiso 1 1 calc R U . . .
C37 C 0.47925(19) -0.23056(18) 0.84025(8) 0.0278(6) Uani 1 1 d . . . . .
C38 C 0.5794(2) -0.2427(2) 0.83680(10) 0.0404(7) Uani 1 1 d . . . . .
C39 C 0.6095(2) -0.3275(3) 0.81566(10) 0.0522(9) Uani 1 1 d . . . . .
C40 C 0.5392(3) -0.4035(2) 0.79794(11) 0.0533(9) Uani 1 1 d . . . . .
C41 C 0.4388(3) -0.3941(2) 0.79882(11) 0.0499(8) Uani 1 1 d . . . . .
C42 C 0.4107(2) -0.3094(2) 0.81990(10) 0.0389(7) Uani 1 1 d . . . . .
C43 C 0.78154(19) 0.12585(19) 0.50235(10) 0.0360(6) Uani 1 1 d . . . . .
H43A H 0.7933 0.0765 0.4771 0.043 Uiso 1 1 calc R U . . .
H43B H 0.7928 0.0970 0.5313 0.043 Uiso 1 1 calc R U . . .
C44 C 0.85486(18) 0.21413(17) 0.50702(9) 0.0285(6) Uani 1 1 d . . . . .
C45 C 0.8780(2) 0.2800(2) 0.54665(10) 0.0382(7) Uani 1 1 d . . . . .
C46 C 0.9498(2) 0.3570(2) 0.55342(13) 0.0529(9) Uani 1 1 d . . . . .
C47 C 1.0016(3) 0.3706(2) 0.51950(16) 0.0628(11) Uani 1 1 d . . . . .
C48 C 0.9825(2) 0.3093(3) 0.47895(15) 0.0630(11) Uani 1 1 d . . . . .
C49 C 0.9083(2) 0.2310(2) 0.47253(11) 0.0434(7) Uani 1 1 d . . . . .
C50 C 0.5869(2) 0.20433(17) 0.61410(8) 0.0301(6) Uani 1 1 d . . . . .
H50A H 0.6606 0.2034 0.6137 0.036 Uiso 1 1 calc R U . . .
H50B H 0.5656 0.1493 0.6292 0.036 Uiso 1 1 calc R U . . .
C51 C 0.56574(19) 0.30000(18) 0.63982(8) 0.0282(6) Uani 1 1 d . . . . .
C52 C 0.4785(2) 0.30717(19) 0.65848(9) 0.0350(6) Uani 1 1 d . . . . .
C53 C 0.4526(2) 0.3950(2) 0.67846(10) 0.0462(8) Uani 1 1 d . . . . .
C54 C 0.5133(3) 0.4788(2) 0.67919(10) 0.0471(8) Uani 1 1 d . . . . .
C55 C 0.6014(3) 0.47331(19) 0.66223(10) 0.0460(8) Uani 1 1 d . . . . .
C56 C 0.6260(2) 0.38428(19) 0.64267(10) 0.0384(7) Uani 1 1 d . . . . .
C57 C 0.49438(19) 0.27868(17) 0.46723(9) 0.0304(6) Uani 1 1 d . . . . .
H57A H 0.5242 0.2886 0.4399 0.037 Uiso 1 1 calc R U . . .
H57B H 0.5507 0.2797 0.4939 0.037 Uiso 1 1 calc R U . . .
C58 C 0.42667(19) 0.35767(17) 0.47718(10) 0.0312(6) Uani 1 1 d . . . . .
C59 C 0.4398(2) 0.41573(19) 0.51984(11) 0.0395(7) Uani 1 1 d . . . . .
C60 C 0.3751(3) 0.4843(2) 0.53014(15) 0.0601(10) Uani 1 1 d . . . . .
C61 C 0.2956(3) 0.4984(3) 0.4985(2) 0.0748(14) Uani 1 1 d . . . . .
C62 C 0.2769(2) 0.4444(3) 0.45541(18) 0.0683(13) Uani 1 1 d . . . . .
C63 C 0.3442(2) 0.3745(2) 0.44524(12) 0.0487(8) Uani 1 1 d . . . . .
C64 C 0.29942(19) 0.02452(18) 0.38202(9) 0.0287(6) Uani 1 1 d . . . . .
H64A H 0.3406 -0.0087 0.3612 0.034 Uiso 1 1 calc R U . . .
H64B H 0.3276 0.0934 0.3909 0.034 Uiso 1 1 calc R U . . .
C65 C 0.19026(19) 0.0194(2) 0.35793(9) 0.0324(6) Uani 1 1 d . . . . .
C66 C 0.1303(2) 0.0957(2) 0.36470(10) 0.0409(7) Uani 1 1 d . . . . .
C67 C 0.0314(2) 0.0936(3) 0.34076(12) 0.0529(9) Uani 1 1 d . . . . .
C68 C -0.0088(2) 0.0141(3) 0.30991(12) 0.0554(9) Uani 1 1 d . . . . .
C69 C 0.0457(2) -0.0636(2) 0.30275(10) 0.0470(8) Uani 1 1 d . . . . .
C70 C 0.1450(2) -0.0605(2) 0.32669(9) 0.0362(6) Uani 1 1 d . . . . .
C71 C 0.6233(2) 0.0602(2) 0.39089(10) 0.0511(8) Uani 1 1 d . . . . .
H71A H 0.6840 0.0363 0.4087 0.061 Uiso 1 1 calc R U . . .
H71B H 0.6250 0.1314 0.4004 0.061 Uiso 1 1 calc R U . . .
C72 C 0.62314(18) 0.03829(18) 0.34032(7) 0.0275(6) Uani 1 1 d G . . . .
C73 C 0.5554(2) 0.0885(2) 0.31314(13) 0.0368(17) Uani 0.674(4) 1 d DG . P A 1
C74 C 0.5440(3) 0.0710(4) 0.26537(12) 0.0436(13) Uani 0.674(4) 1 d DG . P A 1
C75 C 0.6004(5) 0.0033(5) 0.24478(8) 0.043(3) Uani 0.674(4) 1 d DG . P A 1
C76 C 0.6681(5) -0.0469(5) 0.27197(16) 0.042(3) Uani 0.674(4) 1 d DG . P A 1
C77 C 0.6795(3) -0.0294(3) 0.31974(15) 0.0313(17) Uani 0.674(4) 1 d DG . P A 1
C73A C 0.5720(8) 0.0655(8) 0.2997(4) 0.024(2) Uani 0.326(4) 1 d D . P A 2
C74A C 0.5896(10) 0.0219(10) 0.2571(4) 0.030(3) Uani 0.326(4) 1 d D . P A 2
C75A C 0.6544(11) -0.0514(10) 0.2553(5) 0.024(3) Uani 0.326(4) 1 d D . P A 2
C76A C 0.7084(8) -0.0749(8) 0.2959(4) 0.042(3) Uani 0.326(4) 1 d D . P A 2
C77A C 0.6857(13) -0.0281(13) 0.3367(6) 0.059(5) Uani 0.326(4) 1 d D . P A 2
C78 C 0.72934(19) -0.17416(18) 0.47915(9) 0.0293(6) Uani 1 1 d . . . . .
H78A H 0.6715 -0.2251 0.4730 0.035 Uiso 1 1 calc R U . . .
H78B H 0.7648 -0.1708 0.5115 0.035 Uiso 1 1 calc R U . . .
C79 C 0.80175(19) -0.19662(17) 0.44647(9) 0.0268(5) Uani 1 1 d . . . . .
C80 C 0.78409(19) -0.27634(18) 0.41224(9) 0.0294(6) Uani 1 1 d . . . . .
C81 C 0.8446(2) -0.29098(19) 0.37952(9) 0.0345(6) Uani 1 1 d . . . . .
C82 C 0.9248(2) -0.2240(2) 0.37999(9) 0.0351(6) Uani 1 1 d . . . . .
C83 C 0.9460(2) -0.1449(2) 0.41398(10) 0.0350(6) Uani 1 1 d . . . . .
C84 C 0.88601(19) -0.13268(18) 0.44686(9) 0.0299(6) Uani 1 1 d . . . . .
N1 N 0.00554(19) 0.55107(15) 0.73745(8) 0.0409(6) Uani 1 1 d . . . . .
C85 C -0.0829(3) 0.4719(2) 0.72772(13) 0.0601(10) Uani 1 1 d . . . . .
H85A H -0.0636 0.4109 0.7116 0.072 Uiso 0.531(13) 1 calc R U P B 1
H85B H -0.1431 0.4930 0.7082 0.072 Uiso 0.531(13) 1 calc R U P B 1
H85C H -0.1215 0.4766 0.6966 0.072 Uiso 0.469(13) 1 calc R U P B 2
H85D H -0.0522 0.4089 0.7252 0.072 Uiso 0.469(13) 1 calc R U P B 2
C86 C -0.1086(7) 0.4549(5) 0.7784(3) 0.037(2) Uani 0.531(13) 1 d . . P B 1
H86A H -0.0510 0.4269 0.7964 0.044 Uiso 0.531(13) 1 calc R U P B 1
H86B H -0.1192 0.5179 0.7959 0.044 Uiso 0.531(13) 1 calc R U P B 1
C87 C -0.2037(8) 0.3863(6) 0.7705(3) 0.057(2) Uani 0.531(13) 1 d . . P B 1
H87A H -0.1940 0.3228 0.7531 0.068 Uiso 0.531(13) 1 calc R U P B 1
H87B H -0.2624 0.4142 0.7532 0.068 Uiso 0.531(13) 1 calc R U P B 1
C86A C -0.1603(8) 0.4629(5) 0.7576(4) 0.043(2) Uani 0.469(13) 1 d . . P B 2
H86C H -0.2297 0.4562 0.7386 0.051 Uiso 0.469(13) 1 calc R U P B 2
H86D H -0.1536 0.5221 0.7808 0.051 Uiso 0.469(13) 1 calc R U P B 2
C87A C -0.1436(9) 0.3732(6) 0.7819(3) 0.047(2) Uani 0.469(13) 1 d . . P B 2
H87C H -0.0719 0.3758 0.7981 0.056 Uiso 0.469(13) 1 calc R U P B 2
H87D H -0.1588 0.3129 0.7592 0.056 Uiso 0.469(13) 1 calc R U P B 2
C88 C -0.2202(3) 0.3744(2) 0.81853(13) 0.0730(12) Uani 1 1 d . . . . .
H88A H -0.1915 0.4333 0.8400 0.110 Uiso 1 1 calc R U . B 1
H88B H -0.1864 0.3182 0.8284 0.110 Uiso 1 1 calc R U . B 1
H88C H -0.2934 0.3640 0.8183 0.110 Uiso 1 1 calc R U . B 1
C89 C -0.0306(2) 0.64991(19) 0.75288(10) 0.0449(8) Uani 1 1 d . . . . .
H89A H -0.0412 0.6517 0.7850 0.054 Uiso 1 1 calc R U . . .
H89B H 0.0245 0.7010 0.7531 0.054 Uiso 1 1 calc R U . . .
C90 C -0.1279(2) 0.6757(2) 0.72375(12) 0.0518(8) Uani 1 1 d . . . . .
H90A H -0.1191 0.6731 0.6913 0.062 Uiso 1 1 calc R U . . .
H90B H -0.1847 0.6272 0.7245 0.062 Uiso 1 1 calc R U . . .
C91 C -0.1544(2) 0.7765(2) 0.74122(12) 0.0541(9) Uani 1 1 d . . . . .
H91A H -0.1026 0.8258 0.7360 0.065 Uiso 1 1 calc R U . . .
H91B H -0.1528 0.7822 0.7748 0.065 Uiso 1 1 calc R U . . .
C92 C -0.2589(3) 0.7969(2) 0.71715(13) 0.0626(10) Uani 1 1 d . . . . .
H92A H -0.2620 0.7877 0.6837 0.094 Uiso 1 1 calc R U . . .
H92B H -0.2714 0.8642 0.7276 0.094 Uiso 1 1 calc R U . . .
H92C H -0.3109 0.7521 0.7246 0.094 Uiso 1 1 calc R U . . .
C93 C 0.0446(2) 0.5522(2) 0.69261(10) 0.0376(7) Uani 1 1 d . . . . .
H93A H -0.0114 0.5680 0.6689 0.045 Uiso 1 1 calc R U . . .
H93B H 0.0619 0.4858 0.6822 0.045 Uiso 1 1 calc R U . . .
C94 C 0.1372(2) 0.6233(2) 0.69486(10) 0.0418(7) Uani 1 1 d . . . . .
H94A H 0.1219 0.6901 0.7060 0.050 Uiso 1 1 calc R U . . .
H94B H 0.1954 0.6061 0.7170 0.050 Uiso 1 1 calc R U . . .
C95 C 0.1656(3) 0.6202(2) 0.64750(13) 0.0585(10) Uani 1 1 d . . . . .
H95A H 0.1833 0.5538 0.6372 0.070 Uiso 1 1 calc R U . . .
H95B H 0.1058 0.6339 0.6252 0.070 Uiso 1 1 calc R U . . .
C96 C 0.2548(3) 0.6933(3) 0.64724(17) 0.0835(14) Uani 1 1 d . . . . .
H96A H 0.2378 0.7592 0.6575 0.125 Uiso 1 1 calc R U . . .
H96B H 0.2689 0.6895 0.6159 0.125 Uiso 1 1 calc R U . . .
H96C H 0.3151 0.6783 0.6682 0.125 Uiso 1 1 calc R U . . .
C97 C 0.0882(3) 0.5308(2) 0.77602(10) 0.0530(9) Uani 1 1 d . . . . .
H97A H 0.0587 0.5304 0.8042 0.064 Uiso 1 1 calc R U . . .
H97B H 0.1421 0.5856 0.7824 0.064 Uiso 1 1 calc R U . . .
C98 C 0.1380(3) 0.4365(2) 0.76766(11) 0.0481(8) Uani 1 1 d . . . . .
H98A H 0.1844 0.4427 0.7455 0.058 Uiso 1 1 calc R U . . .
H98B H 0.0850 0.3825 0.7541 0.058 Uiso 1 1 calc R U . . .
C99 C 0.1981(3) 0.4134(2) 0.81291(11) 0.0569(9) Uani 1 1 d . . . . .
H99A H 0.1504 0.4021 0.8339 0.068 Uiso 1 1 calc R U . . .
H99B H 0.2464 0.4703 0.8278 0.068 Uiso 1 1 calc R U . . .
C100 C 0.2571(3) 0.3240(2) 0.80582(13) 0.0631(10) Uani 1 1 d . . . . .
H10A H 0.2096 0.2676 0.7909 0.095 Uiso 1 1 calc R U . . .
H10B H 0.2929 0.3108 0.8358 0.095 Uiso 1 1 calc R U . . .
H10C H 0.3067 0.3361 0.7862 0.095 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
B1 O1 C1 120.02(19) . .
B2 O2 C8 118.25(18) . .
B3 O3 C15 121.17(18) . .
B4 O4 C22 119.50(18) . .
B5 O5 C29 121.33(18) . .
B6 O6 C36 121.16(18) . .
B7 O7 C43 116.92(18) . .
B8 O8 C50 119.73(18) . .
B9 O9 C57 121.76(19) . .
B10 O10 C64 119.10(19) . .
B11 O11 C71 119.5(2) . .
B12 O12 C78 122.41(19) . .
O1 B1 B6 120.13(19) . .
O1 B1 B5 123.59(18) . .
B6 B1 B5 61.19(14) . .
O1 B1 B2 118.9(2) . .
B6 B1 B2 60.47(14) . .
B5 B1 B2 108.95(18) . .
O1 B1 B4 124.1(2) . .
B6 B1 B4 109.22(18) . .
B5 B1 B4 60.70(14) . .
B2 B1 B4 106.95(17) . .
O1 B1 B3 122.02(19) . .
B6 B1 B3 107.13(17) . .
B5 B1 B3 107.23(17) . .
B2 B1 B3 58.68(14) . .
B4 B1 B3 58.79(14) . .
O2 B2 B3 123.99(19) . .
O2 B2 B5 119.54(19) . 2_657
B3 B2 B5 60.85(15) . 2_657
O2 B2 B1 125.0(2) . .
B3 B2 B1 60.86(15) . .
B5 B2 B1 109.06(18) 2_657 .
O2 B2 B6 121.6(2) . .
B3 B2 B6 107.93(18) . .
B5 B2 B6 107.37(18) 2_657 .
B1 B2 B6 59.30(14) . .
O2 B2 B4 118.8(2) . 2_657
B3 B2 B4 107.89(18) . 2_657
B5 B2 B4 59.75(14) 2_657 2_657
B1 B2 B4 106.66(17) . 2_657
B6 B2 B4 58.82(14) . 2_657
O3 B3 B2 116.92(19) . .
O3 B3 B4 125.2(2) . .
B2 B3 B4 109.81(17) . .
O3 B3 B5 117.77(18) . 2_657
B2 B3 B5 60.27(15) . 2_657
B4 B3 B5 109.16(18) . 2_657
O3 B3 B1 122.7(2) . .
B2 B3 B1 60.46(14) . .
B4 B3 B1 60.52(14) . .
B5 B3 B1 108.30(17) 2_657 .
O3 B3 B6 123.13(19) . 2_657
B2 B3 B6 108.95(18) . 2_657
B4 B3 B6 60.13(14) . 2_657
B5 B3 B6 60.42(14) 2_657 2_657
B1 B3 B6 108.07(17) . 2_657
O4 B4 B3 118.69(18) . .
O4 B4 B6 122.4(2) . 2_657
B3 B4 B6 60.99(14) . 2_657
O4 B4 B1 119.25(19) . .
B3 B4 B1 60.70(14) . .
B6 B4 B1 108.88(18) 2_657 .
O4 B4 B5 123.72(19) . .
B3 B4 B5 107.60(18) . .
B6 B4 B5 106.79(18) 2_657 .
B1 B4 B5 59.25(14) . .
O4 B4 B2 126.2(2) . 2_657
B3 B4 B2 107.48(18) . 2_657
B6 B4 B2 59.31(14) 2_657 2_657
B1 B4 B2 106.28(17) . 2_657
B5 B4 B2 58.54(14) . 2_657
O5 B5 B1 117.16(19) . .
O5 B5 B2 125.4(2) . 2_657
B1 B5 B2 109.45(17) . 2_657
O5 B5 B3 124.90(19) . 2_657
B1 B5 B3 107.69(17) . 2_657
B2 B5 B3 58.88(14) 2_657 2_657
O5 B5 B4 121.2(2) . .
B1 B5 B4 60.06(14) . .
B2 B5 B4 61.71(14) 2_657 .
B3 B5 B4 107.89(17) 2_657 .
O5 B5 B6 119.80(19) . .
B1 B5 B6 59.24(14) . .
B2 B5 B6 107.49(17) 2_657 .
B3 B5 B6 59.99(15) 2_657 .
B4 B5 B6 107.17(17) . .
O6 B6 B1 127.8(2) . .
O6 B6 B4 116.5(2) . 2_657
B1 B6 B4 109.84(17) . 2_657
O6 B6 B2 125.1(2) . .
B1 B6 B2 60.23(14) . .
B4 B6 B2 61.87(14) 2_657 .
O6 B6 B3 116.01(19) . 2_657
B1 B6 B3 107.62(18) . 2_657
B4 B6 B3 58.88(14) 2_657 2_657
B2 B6 B3 107.85(17) . 2_657
O6 B6 B5 122.35(19) . .
B1 B6 B5 59.56(14) . .
B4 B6 B5 107.48(18) 2_657 .
B2 B6 B5 107.48(17) . .
B3 B6 B5 59.59(14) 2_657 .
O7 B7 B12 125.1(2) . .
O7 B7 B11 122.4(2) . .
B12 B7 B11 61.96(15) . .
O7 B7 B9 118.73(19) . .
B12 B7 B9 109.04(19) . .
B11 B7 B9 59.90(14) . .
O7 B7 B8 118.70(19) . .
B12 B7 B8 108.26(19) . .
B11 B7 B8 107.18(19) . .
B9 B7 B8 58.31(15) . .
O7 B7 B10 123.4(2) . 2_656
B12 B7 B10 60.63(15) . 2_656
B11 B7 B10 109.05(19) . 2_656
B9 B7 B10 106.02(18) . 2_656
B8 B7 B10 59.07(15) . 2_656
O8 B8 B9 118.02(19) . .
O8 B8 B10 125.7(2) . 2_656
B9 B8 B10 109.46(18) . 2_656
O8 B8 B7 123.5(2) . .
B9 B8 B7 60.79(15) . .
B10 B8 B7 60.90(15) 2_656 .
O8 B8 B12 118.69(19) . 2_656
B9 B8 B12 59.77(15) . 2_656
B10 B8 B12 106.85(18) 2_656 2_656
B7 B8 B12 107.58(18) . 2_656
O8 B8 B11 123.2(2) . 2_656
B9 B8 B11 108.27(19) . 2_656
B10 B8 B11 57.69(14) 2_656 2_656
B7 B8 B11 106.63(18) . 2_656
B12 B8 B11 60.36(15) 2_656 2_656
O9 B9 B8 125.5(2) . .
O9 B9 B12 120.0(2) . 2_656
B8 B9 B12 61.68(15) . 2_656
O9 B9 B11 119.2(2) . .
B8 B9 B11 109.07(18) . .
B12 B9 B11 107.51(18) 2_656 .
O9 B9 B7 125.8(2) . .
B8 B9 B7 60.89(15) . .
B12 B9 B7 109.14(18) 2_656 .
B11 B9 B7 59.67(15) . .
O9 B9 B10 116.4(2) . .
B8 B9 B10 109.68(19) . .
B12 B9 B10 60.62(15) 2_656 .
B11 B9 B10 57.94(15) . .
B7 B9 B10 106.37(17) . .
O10 B10 B11 126.4(2) . .
O10 B10 B8 122.7(2) . 2_656
B11 B10 B8 62.32(15) . 2_656
O10 B10 B9 123.8(2) . .
B11 B10 B9 60.62(15) . .
B8 B10 B9 109.12(18) 2_656 .
O10 B10 B12 117.5(2) . 2_656
B11 B10 B12 108.31(19) . 2_656
B8 B10 B12 107.10(19) 2_656 2_656
B9 B10 B12 58.93(15) . 2_656
O10 B10 B7 117.2(2) . 2_656
B11 B10 B7 109.59(19) . 2_656
B8 B10 B7 60.04(15) 2_656 2_656
B9 B10 B7 106.01(18) . 2_656
B12 B10 B7 58.22(14) 2_656 2_656
O11 B11 B10 118.7(2) . .
O11 B11 B7 125.2(2) . .
B10 B11 B7 109.79(19) . .
O11 B11 B9 124.7(2) . .
B10 B11 B9 61.44(15) . .
B7 B11 B9 60.43(15) . .
O11 B11 B8 118.25(19) . 2_656
B10 B11 B8 59.99(15) . 2_656
B7 B11 B8 106.84(19) . 2_656
B9 B11 B8 107.96(18) . 2_656
O11 B11 B12 121.94(19) . .
B10 B11 B12 107.96(19) . .
B7 B11 B12 58.41(14) . .
B9 B11 B12 106.66(18) . .
B8 B11 B12 59.45(15) 2_656 .
O12 B12 B7 117.7(2) . .
O12 B12 B9 126.9(2) . 2_656
B7 B12 B9 109.57(18) . 2_656
O12 B12 B10 125.5(2) . 2_656
B7 B12 B10 61.15(15) . 2_656
B9 B12 B10 60.44(15) 2_656 2_656
O12 B12 B8 121.5(2) . 2_656
B7 B12 B8 108.44(18) . 2_656
B9 B12 B8 58.55(15) 2_656 2_656
B10 B12 B8 107.07(18) 2_656 2_656
O12 B12 B11 116.6(2) . .
B7 B12 B11 59.63(15) . .
B9 B12 B11 107.17(19) 2_656 .
B10 B12 B11 107.65(17) 2_656 .
B8 B12 B11 60.20(15) 2_656 .
O1 C1 C2 106.5(2) . .
O1 C1 H1A 110.4 . .
C2 C1 H1A 110.4 . .
O1 C1 H1B 110.4 . .
C2 C1 H1B 110.4 . .
H1A C1 H1B 108.6 . .
C7 C2 C3 116.4(2) . .
C7 C2 C1 123.0(2) . .
C3 C2 C1 120.5(2) . .
F1 C3 C4 118.6(2) . .
F1 C3 C2 119.5(2) . .
C4 C3 C2 121.8(2) . .
F2 C4 C5 118.8(3) . .
F2 C4 C3 121.0(3) . .
C5 C4 C3 120.2(3) . .
F3 C5 C4 120.7(3) . .
F3 C5 C6 119.8(3) . .
C4 C5 C6 119.5(3) . .
F4 C6 C5 119.5(3) . .
F4 C6 C7 121.0(2) . .
C5 C6 C7 119.5(2) . .
F5 C7 C6 118.0(2) . .
F5 C7 C2 119.5(2) . .
C6 C7 C2 122.4(2) . .
O2 C8 C9 107.94(18) . .
O2 C8 H8A 110.1 . .
C9 C8 H8A 110.1 . .
O2 C8 H8B 110.1 . .
C9 C8 H8B 110.1 . .
H8A C8 H8B 108.4 . .
C10 C9 C14 116.9(2) . .
C10 C9 C8 120.9(2) . .
C14 C9 C8 122.2(2) . .
F6 C10 C9 119.9(2) . .
F6 C10 C11 118.4(2) . .
C9 C10 C11 121.8(2) . .
F7 C11 C12 120.4(2) . .
F7 C11 C10 120.1(2) . .
C12 C11 C10 119.5(2) . .
F8 C12 C11 120.1(3) . .
F8 C12 C13 119.3(2) . .
C11 C12 C13 120.6(2) . .
F9 C13 C12 120.4(2) . .
F9 C13 C14 120.6(3) . .
C12 C13 C14 119.0(2) . .
F10 C14 C9 120.5(2) . .
F10 C14 C13 117.4(2) . .
C9 C14 C13 122.2(3) . .
O3 C15 C16 105.33(19) . .
O3 C15 H15A 110.7 . .
C16 C15 H15A 110.7 . .
O3 C15 H15B 110.7 . .
C16 C15 H15B 110.7 . .
H15A C15 H15B 108.8 . .
C21 C16 C17 116.5(2) . .
C21 C16 C15 122.6(2) . .
C17 C16 C15 120.8(2) . .
F11 C17 C18 118.2(2) . .
F11 C17 C16 119.6(2) . .
C18 C17 C16 122.2(3) . .
F12 C18 C17 120.5(3) . .
F12 C18 C19 119.9(2) . .
C17 C18 C19 119.5(3) . .
F13 C19 C20 120.2(3) . .
F13 C19 C18 119.8(3) . .
C20 C19 C18 120.0(2) . .
F14 C20 C19 120.1(2) . .
F14 C20 C21 120.5(3) . .
C19 C20 C21 119.4(3) . .
F15 C21 C16 119.9(2) . .
F15 C21 C20 117.7(2) . .
C16 C21 C20 122.4(3) . .
O4 C22 C23 109.53(19) . .
O4 C22 H22A 109.8 . .
C23 C22 H22A 109.8 . .
O4 C22 H22B 109.8 . .
C23 C22 H22B 109.8 . .
H22A C22 H22B 108.2 . .
C24 C23 C28 115.2(2) . .
C24 C23 C22 122.2(2) . .
C28 C23 C22 122.5(2) . .
F16 C24 C25 117.3(2) . .
F16 C24 C23 119.9(2) . .
C25 C24 C23 122.8(2) . .
F17 C25 C26 119.6(2) . .
F17 C25 C24 120.7(2) . .
C26 C25 C24 119.7(2) . .
F18 C26 C27 120.4(2) . .
F18 C26 C25 120.1(2) . .
C27 C26 C25 119.5(2) . .
F19 C27 C26 119.8(2) . .
F19 C27 C28 120.4(2) . .
C26 C27 C28 119.8(2) . .
F20 C28 C27 118.1(2) . .
F20 C28 C23 119.0(2) . .
C27 C28 C23 122.9(2) . .
O5 C29 C30 105.68(19) . .
O5 C29 H29A 110.6 . .
C30 C29 H29A 110.6 . .
O5 C29 H29B 110.6 . .
C30 C29 H29B 110.6 . .
H29A C29 H29B 108.7 . .
C35 C30 C31 116.6(2) . .
C35 C30 C29 123.5(2) . .
C31 C30 C29 119.7(2) . .
F21 C31 C32 118.3(2) . .
F21 C31 C30 118.9(2) . .
C32 C31 C30 122.8(2) . .
F22 C32 C33 120.3(2) . .
F22 C32 C31 120.6(3) . .
C33 C32 C31 119.1(3) . .
F23 C33 C32 120.1(3) . .
F23 C33 C34 119.6(3) . .
C32 C33 C34 120.3(2) . .
F24 C34 C33 120.3(2) . .
F24 C34 C35 120.4(3) . .
C33 C34 C35 119.3(2) . .
F25 C35 C30 120.6(2) . .
F25 C35 C34 117.5(2) . .
C30 C35 C34 121.9(3) . .
O6 C36 C37 107.02(19) . .
O6 C36 H36A 110.3 . .
C37 C36 H36A 110.3 . .
O6 C36 H36B 110.3 . .
C37 C36 H36B 110.3 . .
H36A C36 H36B 108.6 . .
C38 C37 C42 114.8(2) . .
C38 C37 C36 122.3(2) . .
C42 C37 C36 122.8(2) . .
F26 C38 C39 118.2(3) . .
F26 C38 C37 118.9(3) . .
C39 C38 C37 122.9(3) . .
F27 C39 C40 120.2(3) . .
F27 C39 C38 120.4(3) . .
C40 C39 C38 119.4(3) . .
F28 C40 C39 119.8(3) . .
F28 C40 C41 120.1(3) . .
C39 C40 C41 120.0(3) . .
F29 C41 C40 120.1(3) . .
F29 C41 C42 120.4(3) . .
C40 C41 C42 119.5(3) . .
F30 C42 C41 117.9(3) . .
F30 C42 C37 118.8(2) . .
C41 C42 C37 123.2(3) . .
O7 C43 C44 110.1(2) . .
O7 C43 H43A 109.6 . .
C44 C43 H43A 109.6 . .
O7 C43 H43B 109.6 . .
C44 C43 H43B 109.6 . .
H43A C43 H43B 108.2 . .
C45 C44 C49 115.8(3) . .
C45 C44 C43 122.1(3) . .
C49 C44 C43 122.0(3) . .
F31 C45 C46 118.1(3) . .
F31 C45 C44 118.1(3) . .
C46 C45 C44 123.7(3) . .
F32 C46 C47 120.2(3) . .
F32 C46 C45 120.7(4) . .
C47 C46 C45 119.1(3) . .
C46 C47 F33 120.0(4) . .
C46 C47 C48 121.0(3) . .
F33 C47 C48 119.0(4) . .
F34 C48 C47 121.1(4) . .
F34 C48 C49 119.8(4) . .
C47 C48 C49 119.1(3) . .
F35 C49 C44 120.3(3) . .
F35 C49 C48 118.4(3) . .
C44 C49 C48 121.3(3) . .
O8 C50 C51 107.00(19) . .
O8 C50 H50A 110.3 . .
C51 C50 H50A 110.3 . .
O8 C50 H50B 110.3 . .
C51 C50 H50B 110.3 . .
H50A C50 H50B 108.6 . .
C56 C51 C52 116.7(2) . .
C56 C51 C50 122.5(2) . .
C52 C51 C50 120.7(2) . .
F36 C52 C53 118.3(3) . .
F36 C52 C51 119.7(2) . .
C53 C52 C51 122.0(3) . .
F37 C53 C54 120.3(3) . .
F37 C53 C52 120.1(3) . .
C54 C53 C52 119.6(3) . .
F38 C54 C55 120.3(3) . .
F38 C54 C53 120.2(3) . .
C55 C54 C53 119.5(3) . .
F39 C55 C54 120.0(3) . .
F39 C55 C56 120.3(3) . .
C54 C55 C56 119.6(3) . .
F40 C56 C51 120.6(2) . .
F40 C56 C55 116.9(3) . .
C51 C56 C55 122.5(3) . .
O9 C57 C58 107.9(2) . .
O9 C57 H57A 110.1 . .
C58 C57 H57A 110.1 . .
O9 C57 H57B 110.1 . .
C58 C57 H57B 110.1 . .
H57A C57 H57B 108.4 . .
C63 C58 C59 115.3(3) . .
C63 C58 C57 122.2(3) . .
C59 C58 C57 122.4(3) . .
F41 C59 C60 117.0(3) . .
F41 C59 C58 120.0(2) . .
C60 C59 C58 122.9(3) . .
C61 C60 F42 119.4(4) . .
C61 C60 C59 120.3(4) . .
F42 C60 C59 120.4(4) . .
C60 C61 F43 121.2(5) . .
C60 C61 C62 120.7(4) . .
F43 C61 C62 118.1(5) . .
F44 C62 C61 123.0(4) . .
F44 C62 C63 118.6(5) . .
C61 C62 C63 118.4(3) . .
F45 C63 C58 117.8(3) . .
F45 C63 C62 119.8(3) . .
C58 C63 C62 122.3(4) . .
O10 C64 C65 108.5(2) . .
O10 C64 H64A 110.0 . .
C65 C64 H64A 110.0 . .
O10 C64 H64B 110.0 . .
C65 C64 H64B 110.0 . .
H64A C64 H64B 108.4 . .
C70 C65 C66 116.2(3) . .
C70 C65 C64 121.8(2) . .
C66 C65 C64 121.9(3) . .
F46 C66 C67 117.9(3) . .
F46 C66 C65 119.9(3) . .
C67 C66 C65 122.2(3) . .
F47 C67 C68 120.7(3) . .
F47 C67 C66 120.1(3) . .
C68 C67 C66 119.2(3) . .
C67 C68 C69 121.0(3) . .
C67 C68 F48 119.0(3) . .
C69 C68 F48 120.0(3) . .
F49 C69 C68 120.8(3) . .
F49 C69 C70 119.8(3) . .
C68 C69 C70 119.4(3) . .
F50 C70 C65 119.6(2) . .
F50 C70 C69 118.4(3) . .
C65 C70 C69 122.0(3) . .
O11 C71 C72 107.7(2) . .
O11 C71 H71A 110.2 . .
C72 C71 H71A 110.2 . .
O11 C71 H71B 110.2 . .
C72 C71 H71B 110.2 . .
H71A C71 H71B 108.5 . .
C77A C72 C73A 117.4(8) . .
C73 C72 C77 120.0 . .
C77A C72 C71 104.9(8) . .
C73A C72 C71 137.6(5) . .
C73 C72 C71 114.2(3) . .
C77 C72 C71 125.7(3) . .
F51 C73 C72 120.6(3) . .
F51 C73 C74 119.4(3) . .
C72 C73 C74 120.0 . .
F52 C74 C73 120.0(4) . .
F52 C74 C75 120.0(4) . .
C73 C74 C75 120.0 . .
F53 C75 C76 121.0(5) . .
F53 C75 C74 119.0(5) . .
C76 C75 C74 120.0 . .
F54 C76 C77 122.6(5) . .
F54 C76 C75 117.4(5) . .
C77 C76 C75 120.0 . .
F55 C77 C76 117.6(3) . .
F55 C77 C72 122.4(3) . .
C76 C77 C72 120.0 . .
F51A C73A C72 122.3(9) . .
F51A C73A C74A 117.5(9) . .
C72 C73A C74A 120.1(8) . .
F52A C74A C75A 118.7(14) . .
F52A C74A C73A 121.3(11) . .
C75A C74A C73A 119.8(10) . .
F53A C75A C74A 119.0(13) . .
F53A C75A C76A 121.1(11) . .
C74A C75A C76A 119.5(11) . .
F54A C76A C75A 117.8(11) . .
F54A C76A C77A 125.5(12) . .
C75A C76A C77A 116.4(12) . .
C72 C77A C76A 126.5(14) . .
C72 C77A F55A 122.1(12) . .
C76A C77A F55A 111.4(14) . .
O12 C78 C79 105.95(19) . .
O12 C78 H78A 110.5 . .
C79 C78 H78A 110.5 . .
O12 C78 H78B 110.5 . .
C79 C78 H78B 110.5 . .
H78A C78 H78B 108.7 . .
C80 C79 C84 116.1(2) . .
C80 C79 C78 122.6(2) . .
C84 C79 C78 121.1(2) . .
F56 C80 C81 117.7(2) . .
F56 C80 C79 120.0(2) . .
C81 C80 C79 122.3(3) . .
F57 C81 C82 119.2(2) . .
F57 C81 C80 121.0(3) . .
C82 C81 C80 119.7(2) . .
F58 C82 C83 120.6(3) . .
F58 C82 C81 119.7(3) . .
C83 C82 C81 119.6(2) . .
F59 C83 C82 120.1(2) . .
F59 C83 C84 120.3(3) . .
C82 C83 C84 119.7(3) . .
F60 C84 C83 118.2(2) . .
F60 C84 C79 119.4(2) . .
C83 C84 C79 122.4(2) . .
C97 N1 C93 111.6(2) . .
C97 N1 C85 110.9(3) . .
C93 N1 C85 106.6(2) . .
C97 N1 C89 107.2(2) . .
C93 N1 C89 110.3(2) . .
C85 N1 C89 110.4(2) . .
C86A C85 N1 124.4(4) . .
N1 C85 C86 106.2(4) . .
N1 C85 H85A 110.5 . .
C86 C85 H85A 110.5 . .
N1 C85 H85B 110.5 . .
C86 C85 H85B 110.5 . .
H85A C85 H85B 108.7 . .
C86A C85 H85C 106.2 . .
N1 C85 H85C 106.2 . .
C86A C85 H85D 106.2 . .
N1 C85 H85D 106.2 . .
H85C C85 H85D 106.4 . .
C87 C86 C85 108.4(7) . .
C87 C86 H86A 110.0 . .
C85 C86 H86A 110.0 . .
C87 C86 H86B 110.0 . .
C85 C86 H86B 110.0 . .
H86A C86 H86B 108.4 . .
C86 C87 C88 104.4(7) . .
C86 C87 H87A 110.9 . .
C88 C87 H87A 110.9 . .
C86 C87 H87B 110.9 . .
C88 C87 H87B 110.9 . .
H87A C87 H87B 108.9 . .
C85 C86A C87A 109.1(8) . .
C85 C86A H86C 109.9 . .
C87A C86A H86C 109.9 . .
C85 C86A H86D 109.9 . .
C87A C86A H86D 109.9 . .
H86C C86A H86D 108.3 . .
C86A C87A C88 106.9(7) . .
C86A C87A H87C 110.3 . .
C88 C87A H87C 110.3 . .
C86A C87A H87D 110.3 . .
C88 C87A H87D 110.3 . .
H87C C87A H87D 108.6 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C90 C89 N1 115.9(2) . .
C90 C89 H89A 108.3 . .
N1 C89 H89A 108.3 . .
C90 C89 H89B 108.3 . .
N1 C89 H89B 108.3 . .
H89A C89 H89B 107.4 . .
C91 C90 C89 111.3(3) . .
C91 C90 H90A 109.4 . .
C89 C90 H90A 109.4 . .
C91 C90 H90B 109.4 . .
C89 C90 H90B 109.4 . .
H90A C90 H90B 108.0 . .
C90 C91 C92 111.7(3) . .
C90 C91 H91A 109.3 . .
C92 C91 H91A 109.3 . .
C90 C91 H91B 109.3 . .
C92 C91 H91B 109.3 . .
H91A C91 H91B 107.9 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N1 C93 C94 115.8(2) . .
N1 C93 H93A 108.3 . .
C94 C93 H93A 108.3 . .
N1 C93 H93B 108.3 . .
C94 C93 H93B 108.3 . .
H93A C93 H93B 107.4 . .
C95 C94 C93 110.4(3) . .
C95 C94 H94A 109.6 . .
C93 C94 H94A 109.6 . .
C95 C94 H94B 109.6 . .
C93 C94 H94B 109.6 . .
H94A C94 H94B 108.1 . .
C96 C95 C94 112.7(3) . .
C96 C95 H95A 109.1 . .
C94 C95 H95A 109.1 . .
C96 C95 H95B 109.1 . .
C94 C95 H95B 109.1 . .
H95A C95 H95B 107.8 . .
C95 C96 H96A 109.5 . .
C95 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C95 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
N1 C97 C98 116.5(2) . .
N1 C97 H97A 108.2 . .
C98 C97 H97A 108.2 . .
N1 C97 H97B 108.2 . .
C98 C97 H97B 108.2 . .
H97A C97 H97B 107.3 . .
C97 C98 C99 110.2(2) . .
C97 C98 H98A 109.6 . .
C99 C98 H98A 109.6 . .
C97 C98 H98B 109.6 . .
C99 C98 H98B 109.6 . .
H98A C98 H98B 108.1 . .
C98 C99 C100 112.2(3) . .
C98 C99 H99A 109.2 . .
C100 C99 H99A 109.2 . .
C98 C99 H99B 109.2 . .
C100 C99 H99B 109.2 . .
H99A C99 H99B 107.9 . .
C99 C100 H10A 109.5 . .
C99 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C99 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 B1 1.424(3) .
O1 C1 1.425(3) .
O2 B2 1.416(3) .
O2 C8 1.440(3) .
O3 B3 1.421(3) .
O3 C15 1.425(3) .
O4 B4 1.413(3) .
O4 C22 1.420(3) .
O5 B5 1.399(3) .
O5 C29 1.433(3) .
O6 B6 1.405(3) .
O6 C36 1.430(3) .
O7 B7 1.422(3) .
O7 C43 1.433(3) .
O8 B8 1.402(3) .
O8 C50 1.432(3) .
O9 B9 1.417(3) .
O9 C57 1.424(3) .
O10 B10 1.422(3) .
O10 C64 1.434(3) .
O11 B11 1.403(3) .
O11 C71 1.422(3) .
O12 B12 1.396(3) .
O12 C78 1.427(3) .
B1 B6 1.796(4) .
B1 B5 1.802(4) .
B1 B2 1.813(4) .
B1 B4 1.817(4) .
B1 B3 1.820(4) .
B2 B3 1.780(4) .
B2 B5 1.806(4) 2_657
B2 B6 1.817(3) .
B2 B4 1.864(4) 2_657
B3 B4 1.785(4) .
B3 B5 1.816(4) 2_657
B3 B6 1.823(4) 2_657
B4 B6 1.808(4) 2_657
B4 B5 1.828(4) .
B4 B2 1.864(4) 2_657
B5 B2 1.806(4) 2_657
B5 B3 1.816(4) 2_657
B5 B6 1.831(4) .
B6 B4 1.808(4) 2_657
B6 B3 1.823(4) 2_657
B7 B12 1.788(4) .
B7 B11 1.811(4) .
B7 B9 1.825(4) .
B7 B8 1.827(4) .
B7 B10 1.842(4) 2_656
B8 B9 1.779(4) .
B8 B10 1.809(4) 2_656
B8 B12 1.836(4) 2_656
B8 B11 1.850(4) 2_656
B9 B12 1.802(4) 2_656
B9 B11 1.815(4) .
B9 B10 1.830(4) .
B10 B11 1.765(4) .
B10 B8 1.809(4) 2_656
B10 B12 1.833(4) 2_656
B10 B7 1.842(4) 2_656
B11 B8 1.850(4) 2_656
B11 B12 1.853(4) .
B12 B9 1.802(4) 2_656
B12 B10 1.833(4) 2_656
B12 B8 1.836(4) 2_656
F1 C3 1.336(3) .
F2 C4 1.352(3) .
F3 C5 1.347(3) .
F4 C6 1.341(3) .
F5 C7 1.346(3) .
F6 C10 1.342(3) .
F7 C11 1.345(3) .
F8 C12 1.348(3) .
F9 C13 1.339(3) .
F10 C14 1.343(3) .
F11 C17 1.343(3) .
F12 C18 1.348(3) .
F13 C19 1.345(3) .
F14 C20 1.342(3) .
F15 C21 1.346(3) .
F16 C24 1.348(3) .
F17 C25 1.348(3) .
F18 C26 1.347(3) .
F19 C27 1.343(3) .
F20 C28 1.342(3) .
F21 C31 1.339(3) .
F22 C32 1.346(3) .
F23 C33 1.342(3) .
F24 C34 1.345(3) .
F25 C35 1.347(3) .
F26 C38 1.344(3) .
F27 C39 1.341(3) .
F28 C40 1.350(3) .
F29 C41 1.349(4) .
F30 C42 1.349(3) .
F31 C45 1.354(3) .
F32 C46 1.349(4) .
F33 C47 1.351(4) .
F34 C48 1.343(4) .
F35 C49 1.334(3) .
F36 C52 1.337(3) .
F37 C53 1.337(3) .
F38 C54 1.340(3) .
F39 C55 1.339(3) .
F40 C56 1.348(3) .
F41 C59 1.337(3) .
F42 C60 1.354(4) .
F43 C61 1.347(4) .
F44 C62 1.335(4) .
F45 C63 1.344(4) .
F46 C66 1.342(3) .
F47 C67 1.354(3) .
F48 C68 1.355(3) .
F49 C69 1.353(4) .
F50 C70 1.344(3) .
F51 C73 1.320(4) .
F52 C74 1.344(4) .
F53 C75 1.341(3) .
F54 C76 1.316(4) .
F55 C77 1.301(4) .
F51A C73A 1.309(11) .
F52A C74A 1.341(11) .
F53A C75A 1.373(13) .
F54A C76A 1.359(12) .
F55A C77A 1.394(18) .
F56 C80 1.350(3) .
F57 C81 1.346(3) .
F58 C82 1.347(3) .
F59 C83 1.347(3) .
F60 C84 1.337(3) .
C1 C2 1.505(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.381(3) .
C2 C3 1.384(4) .
C3 C4 1.374(4) .
C4 C5 1.368(4) .
C5 C6 1.373(4) .
C6 C7 1.376(4) .
C8 C9 1.511(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.380(3) .
C9 C14 1.380(3) .
C10 C11 1.386(3) .
C11 C12 1.364(4) .
C12 C13 1.367(4) .
C13 C14 1.387(3) .
C15 C16 1.507(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C21 1.376(4) .
C16 C17 1.385(4) .
C17 C18 1.372(3) .
C18 C19 1.379(4) .
C19 C20 1.364(4) .
C20 C21 1.383(4) .
C22 C23 1.508(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.386(3) .
C23 C28 1.394(3) .
C24 C25 1.376(3) .
C25 C26 1.375(3) .
C26 C27 1.368(3) .
C27 C28 1.372(3) .
C29 C30 1.508(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C35 1.376(3) .
C30 C31 1.380(3) .
C31 C32 1.374(3) .
C32 C33 1.369(4) .
C33 C34 1.371(4) .
C34 C35 1.389(3) .
C36 C37 1.495(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.382(4) .
C37 C42 1.382(4) .
C38 C39 1.379(4) .
C39 C40 1.353(5) .
C40 C41 1.363(5) .
C41 C42 1.365(4) .
C43 C44 1.498(3) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.369(4) .
C44 C49 1.388(4) .
C45 C46 1.362(4) .
C46 C47 1.350(5) .
C47 C48 1.356(5) .
C48 C49 1.396(5) .
C50 C51 1.513(3) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C56 1.364(4) .
C51 C52 1.383(3) .
C52 C53 1.379(4) .
C53 C54 1.373(5) .
C54 C55 1.366(4) .
C55 C56 1.381(4) .
C57 C58 1.500(3) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C63 1.376(4) .
C58 C59 1.388(4) .
C59 C60 1.368(4) .
C60 C61 1.332(6) .
C61 C62 1.372(6) .
C62 C63 1.406(5) .
C64 C65 1.502(3) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C70 1.381(4) .
C65 C66 1.384(4) .
C66 C67 1.383(4) .
C67 C68 1.354(5) .
C68 C69 1.355(4) .
C69 C70 1.386(4) .
C71 C72 1.496(3) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 C77A 1.292(17) .
C72 C73A 1.390(10) .
C72 C73 1.3900 .
C72 C77 1.3900 .
C73 C74 1.3900 .
C74 C75 1.3900 .
C75 C76 1.3900 .
C76 C77 1.3900 .
C73A C74A 1.400(13) .
C74A C75A 1.380(13) .
C75A C76A 1.384(12) .
C76A C77A 1.392(13) .
C78 C79 1.509(3) .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 C80 1.380(3) .
C79 C84 1.389(3) .
C80 C81 1.377(3) .
C81 C82 1.374(4) .
C82 C83 1.370(4) .
C83 C84 1.374(4) .
N1 C97 1.515(4) .
N1 C93 1.520(3) .
N1 C85 1.526(4) .
N1 C89 1.526(3) .
C85 C86A 1.491(7) .
C85 C86 1.648(7) .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C85 H85C 0.9900 .
C85 H85D 0.9900 .
C86 C87 1.506(12) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.515(8) .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C86A C87A 1.531(14) .
C86A H86C 0.9900 .
C86A H86D 0.9900 .
C87A C88 1.625(9) .
C87A H87C 0.9900 .
C87A H87D 0.9900 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C89 C90 1.522(4) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 C91 1.514(4) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C92 1.516(5) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C94 1.522(4) .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 C95 1.521(4) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 C96 1.520(5) .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 C98 1.519(4) .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 C99 1.524(4) .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 C100 1.525(4) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
