#------------------------------------------------------------------------------
#$Date: 2019-06-25 12:05:04 +0300 (Tue, 25 Jun 2019) $
#$Revision: 216530 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/18/1551888.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_1551888
loop_
_publ_author_name
'Kelong Zhu'
'Giorgio Baggi'
'Stephen J. Loeb'
_publ_section_title
;
 Ring-through-ring molecular shuttling in a saturated [3]rotaxane
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              625
_journal_page_last               630
_journal_paper_doi               10.1038/s41557-018-0040-9
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety
'C150H108N4, C26H44O8, C16H32O8, B2F8, 8(C7H8)'
_chemical_formula_sum            'C248 H248 B2 F8 N4 O16'
_chemical_formula_weight         3714.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                86.0293(18)
_cell_angle_beta                 84.4233(16)
_cell_angle_gamma                85.0168(17)
_cell_formula_units_Z            1
_cell_length_a                   13.1755(3)
_cell_length_b                   18.6165(5)
_cell_length_c                   21.6086(6)
_cell_measurement_reflns_used    8036
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      3.06
_cell_volume                     5245.3(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.1462
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51614
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.055
_exptl_absorpt_coefficient_mu    0.612
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       block
_exptl_crystal_F_000             1974
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         18157
_refine_ls_number_restraints     1251
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.2660
_refine_ls_R_factor_gt           0.1452
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3524
_refine_ls_wR_factor_ref         0.4188
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8035
_reflns_number_total             18157
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            41557_2018_40_MOESM32_ESM.cif
_cod_data_source_block           cu_kz037_0m
_cod_database_code               1551888
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.2089(16) 0.2961(9) 0.6610(7) 0.177(8) Uani 0.581(16) 1 d D U P A 1
F2 F 1.3090(16) 0.3749(13) 0.6815(10) 0.227(10) Uani 0.581(16) 1 d D U P A 1
F3 F 1.3388(15) 0.3308(11) 0.5909(10) 0.214(9) Uani 0.581(16) 1 d D U P A 1
F4 F 1.1936(13) 0.4010(8) 0.6126(10) 0.186(7) Uani 0.581(16) 1 d D U P A 1
B1 B 1.2632(10) 0.3496(7) 0.6331(5) 0.151(6) Uani 1 1 d D U . . .
N1 N 0.8383(3) 0.2976(2) 0.40810(19) 0.0417(12) Uani 1 1 d . . . . .
H1 H 0.849162 0.334182 0.380888 0.050 Uiso 1 1 calc R . . . .
N2 N 0.7745(3) 0.2338(2) 0.4884(2) 0.0408(12) Uani 1 1 d . . . . .
H2 H 0.735884 0.221359 0.522350 0.049 Uiso 1 1 calc R . . . .
C1 C 0.5400(4) 0.4713(3) 0.4943(2) 0.0441(15) Uani 1 1 d . . . . .
C2 C 0.6402(5) 0.4828(4) 0.4790(4) 0.074(2) Uani 1 1 d . . . . .
H2A H 0.659480 0.530967 0.475789 0.088 Uiso 1 1 calc R . . . .
C3 C 0.7152(5) 0.4271(4) 0.4679(3) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.784094 0.438258 0.457825 0.080 Uiso 1 1 calc R . . . .
C4 C 0.6929(4) 0.3578(3) 0.4711(2) 0.0433(15) Uani 1 1 d . . . . .
C5 C 0.5921(5) 0.3437(3) 0.4868(4) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.574092 0.295165 0.490168 0.090 Uiso 1 1 calc R . . . .
C6 C 0.5171(5) 0.3993(4) 0.4978(4) 0.080(2) Uani 1 1 d . . . . .
H6 H 0.448280 0.388114 0.508054 0.096 Uiso 1 1 calc R . . . .
C7 C 0.7688(4) 0.2988(3) 0.4571(2) 0.0401(14) Uani 1 1 d . . . . .
C8 C 0.8905(4) 0.2302(3) 0.4066(2) 0.0399(14) Uani 1 1 d . . . . .
C9 C 0.9647(4) 0.1998(3) 0.3626(2) 0.0484(16) Uani 1 1 d . . . . .
C10 C 0.9986(5) 0.1288(3) 0.3774(3) 0.0629(19) Uani 1 1 d . . . . .
H10 H 1.051120 0.106069 0.350429 0.076 Uiso 1 1 calc R . . . .
C11 C 0.9598(4) 0.0894(3) 0.4297(3) 0.0563(18) Uani 1 1 d . . . . .
H11 H 0.987094 0.040948 0.436992 0.068 Uiso 1 1 calc R . . . .
C12 C 0.8837(4) 0.1169(3) 0.4714(3) 0.0476(15) Uani 1 1 d . . . . .
C13 C 0.8506(4) 0.1897(3) 0.4586(2) 0.0363(13) Uani 1 1 d . . . . .
C14 C 1.0013(4) 0.2400(3) 0.3044(2) 0.0468(15) Uani 1 1 d . . . . .
C15 C 0.9333(4) 0.2769(3) 0.2670(3) 0.0566(18) Uani 1 1 d . . . . .
H15 H 0.862310 0.279539 0.280440 0.068 Uiso 1 1 calc R . . . .
C16 C 0.9657(4) 0.3104(3) 0.2105(3) 0.0553(17) Uani 1 1 d . . . . .
H16 H 0.916416 0.335328 0.185785 0.066 Uiso 1 1 calc R . . . .
C17 C 1.0683(4) 0.3085(3) 0.1889(3) 0.0461(15) Uani 1 1 d . . . . .
C18 C 1.1384(4) 0.2722(3) 0.2276(3) 0.0528(16) Uani 1 1 d . . . . .
H18 H 1.209495 0.270649 0.214672 0.063 Uiso 1 1 calc R . . . .
C19 C 1.1056(4) 0.2384(3) 0.2846(3) 0.0555(17) Uani 1 1 d . . . . .
H19 H 1.154181 0.214165 0.310186 0.067 Uiso 1 1 calc R . . . .
C20 C 1.1041(4) 0.3439(3) 0.1280(2) 0.0406(14) Uani 1 1 d . . . . .
C21 C 1.1947(4) 0.3780(3) 0.1219(3) 0.0467(15) Uani 1 1 d . . . . .
H21 H 1.232932 0.379079 0.156837 0.056 Uiso 1 1 calc R . . . .
C22 C 1.2293(4) 0.4103(3) 0.0655(3) 0.0433(14) Uani 1 1 d . . . . .
H22 H 1.290940 0.433787 0.062824 0.052 Uiso 1 1 calc R . . . .
C23 C 1.1781(4) 0.4100(3) 0.0122(2) 0.0407(14) Uani 1 1 d . . . . .
C24 C 1.0880(4) 0.3751(3) 0.0189(3) 0.0424(14) Uani 1 1 d . . . . .
H24 H 1.050416 0.373034 -0.016225 0.051 Uiso 1 1 calc R . . . .
C25 C 1.0519(4) 0.3432(3) 0.0760(3) 0.0447(15) Uani 1 1 d . . . . .
H25 H 0.989769 0.320330 0.079106 0.054 Uiso 1 1 calc R . . . .
C26 C 1.2250(4) 0.4444(3) -0.0500(2) 0.0415(14) Uani 1 1 d . . . . .
C27 C 1.2232(4) 0.5270(3) -0.0497(3) 0.0448(15) Uani 1 1 d . . . . .
C28 C 1.1911(4) 0.5656(3) 0.0021(3) 0.0522(16) Uani 1 1 d . . . . .
H28 H 1.166648 0.540772 0.039820 0.063 Uiso 1 1 calc R . . . .
C29 C 1.1942(5) 0.6402(4) -0.0003(3) 0.0628(18) Uani 1 1 d . . . . .
H29 H 1.173921 0.665593 0.036162 0.075 Uiso 1 1 calc R . . . .
C30 C 1.2265(5) 0.6780(4) -0.0551(4) 0.069(2) Uani 1 1 d . . . . .
H30 H 1.229046 0.728956 -0.056819 0.083 Uiso 1 1 calc R . . . .
C31 C 1.2548(5) 0.6397(4) -0.1072(4) 0.0644(19) Uani 1 1 d . . . . .
H31 H 1.275442 0.664732 -0.145515 0.077 Uiso 1 1 calc R . . . .
C32 C 1.2539(4) 0.5663(4) -0.1046(3) 0.0541(17) Uani 1 1 d . . . . .
H32 H 1.274634 0.541274 -0.141201 0.065 Uiso 1 1 calc R . . . .
C33 C 1.3371(4) 0.4104(3) -0.0569(2) 0.0469(15) Uani 1 1 d . . . . .
C34 C 1.4218(5) 0.4521(4) -0.0602(3) 0.0574(18) Uani 1 1 d . . . . .
H34 H 1.411232 0.503275 -0.062685 0.069 Uiso 1 1 calc R . . . .
C35 C 1.5217(5) 0.4189(4) -0.0600(3) 0.068(2) Uani 1 1 d . . . . .
H35 H 1.578323 0.447448 -0.061384 0.082 Uiso 1 1 calc R . . . .
C36 C 1.5366(6) 0.3451(5) -0.0578(3) 0.076(2) Uani 1 1 d . . . . .
H36 H 1.604150 0.322453 -0.058544 0.091 Uiso 1 1 calc R . . . .
C37 C 1.4545(5) 0.3032(4) -0.0544(3) 0.0639(19) Uani 1 1 d . . . . .
H37 H 1.465429 0.251966 -0.052790 0.077 Uiso 1 1 calc R . . . .
C38 C 1.3567(5) 0.3361(3) -0.0533(3) 0.0536(17) Uani 1 1 d . . . . .
H38 H 1.300733 0.306793 -0.049855 0.064 Uiso 1 1 calc R . . . .
C39 C 1.1639(4) 0.4285(3) -0.1041(3) 0.0495(16) Uani 1 1 d . . . . .
C40 C 1.2004(5) 0.3827(4) -0.1508(3) 0.0620(18) Uani 1 1 d . . . . .
H40 H 1.267701 0.359688 -0.151040 0.074 Uiso 1 1 calc R . . . .
C41 C 1.1385(6) 0.3702(4) -0.1974(3) 0.074(2) Uani 1 1 d . . . . .
H41 H 1.163994 0.338346 -0.228819 0.089 Uiso 1 1 calc R . . . .
C42 C 1.0421(6) 0.4032(4) -0.1984(3) 0.0670(19) Uani 1 1 d . . . . .
H42 H 1.000036 0.393609 -0.229646 0.080 Uiso 1 1 calc R . . . .
C43 C 1.0065(5) 0.4502(4) -0.1538(3) 0.0565(17) Uani 1 1 d . . . . .
H43 H 0.940054 0.474322 -0.154996 0.068 Uiso 1 1 calc R . . . .
C44 C 1.0657(4) 0.4631(3) -0.1073(3) 0.0484(15) Uani 1 1 d . . . . .
H44 H 1.039488 0.496053 -0.076857 0.058 Uiso 1 1 calc R . . . .
C45 C 0.8415(4) 0.0753(3) 0.5280(3) 0.0416(15) Uani 1 1 d . . . . .
C46 C 0.8047(5) 0.0078(3) 0.5220(3) 0.0507(16) Uani 1 1 d . . . . .
H46 H 0.808949 -0.011392 0.482159 0.061 Uiso 1 1 calc R . . . .
C47 C 0.7625(4) -0.0310(3) 0.5733(3) 0.0500(16) Uani 1 1 d . . . . .
H47 H 0.736446 -0.076026 0.568131 0.060 Uiso 1 1 calc R . . . .
C48 C 0.7575(4) -0.0053(3) 0.6330(3) 0.0410(14) Uani 1 1 d . . . . .
C49 C 0.7972(4) 0.0613(3) 0.6388(3) 0.0499(16) Uani 1 1 d . . . . .
H49 H 0.795617 0.079870 0.678787 0.060 Uiso 1 1 calc R . . . .
C50 C 0.8391(4) 0.1004(3) 0.5864(3) 0.0496(16) Uani 1 1 d . . . . .
H50 H 0.866226 0.145115 0.591205 0.060 Uiso 1 1 calc R . . . .
C51 C 0.7097(4) -0.0454(3) 0.6879(3) 0.0421(14) Uani 1 1 d . . . . .
C52 C 0.6195(5) -0.0779(3) 0.6851(3) 0.0475(15) Uani 1 1 d . . . . .
H52 H 0.590215 -0.076385 0.646532 0.057 Uiso 1 1 calc R . . . .
C53 C 0.5715(4) -0.1120(3) 0.7368(3) 0.0457(15) Uani 1 1 d . . . . .
H53 H 0.508282 -0.131719 0.733286 0.055 Uiso 1 1 calc R . . . .
C54 C 0.6124(4) -0.1188(3) 0.7945(2) 0.0395(14) Uani 1 1 d . . . . .
C55 C 0.7020(4) -0.0863(3) 0.7973(3) 0.0441(15) Uani 1 1 d . . . . .
H55 H 0.731464 -0.088042 0.835804 0.053 Uiso 1 1 calc R . . . .
C56 C 0.7503(4) -0.0511(3) 0.7451(3) 0.0494(16) Uani 1 1 d . . . . .
H56 H 0.812700 -0.030451 0.748778 0.059 Uiso 1 1 calc R . . . .
C57 C 0.5533(4) -0.1577(3) 0.8504(2) 0.0379(13) Uani 1 1 d . . . . .
C58 C 0.6037(4) -0.1489(3) 0.9112(2) 0.0385(14) Uani 1 1 d . . . . .
C59 C 0.6987(4) -0.1865(3) 0.9202(3) 0.0457(15) Uani 1 1 d . . . . .
H59 H 0.730341 -0.216613 0.888849 0.055 Uiso 1 1 calc R . . . .
C60 C 0.7461(5) -0.1812(3) 0.9717(3) 0.0569(17) Uani 1 1 d . . . . .
H60 H 0.810485 -0.207231 0.976209 0.068 Uiso 1 1 calc R . . . .
C61 C 0.7021(6) -0.1384(4) 1.0181(3) 0.072(2) Uani 1 1 d . . . . .
H61 H 0.736014 -0.134415 1.054429 0.086 Uiso 1 1 calc R . . . .
C62 C 0.6100(6) -0.1020(4) 1.0115(3) 0.078(2) Uani 1 1 d . . . . .
H62 H 0.578780 -0.072950 1.043622 0.093 Uiso 1 1 calc R . . . .
C63 C 0.5607(5) -0.1067(3) 0.9583(3) 0.0564(17) Uani 1 1 d . . . . .
H63 H 0.496357 -0.080378 0.954334 0.068 Uiso 1 1 calc R . . . .
C64 C 0.5556(4) -0.2396(3) 0.8414(2) 0.0386(13) Uani 1 1 d . . . . .
C65 C 0.5889(4) -0.2722(3) 0.7877(3) 0.0455(15) Uani 1 1 d . . . . .
H65 H 0.614476 -0.243723 0.752416 0.055 Uiso 1 1 calc R . . . .
C66 C 0.5865(4) -0.3458(3) 0.7834(3) 0.0523(16) Uani 1 1 d . . . . .
H66 H 0.610045 -0.366900 0.745308 0.063 Uiso 1 1 calc R . . . .
C67 C 0.5506(4) -0.3886(3) 0.8335(3) 0.0555(17) Uani 1 1 d . . . . .
H67 H 0.548451 -0.439114 0.830391 0.067 Uiso 1 1 calc R . . . .
C68 C 0.5178(4) -0.3570(3) 0.8881(3) 0.0518(16) Uani 1 1 d . . . . .
H68 H 0.492083 -0.385957 0.923067 0.062 Uiso 1 1 calc R . . . .
C69 C 0.5216(4) -0.2842(3) 0.8929(3) 0.0444(15) Uani 1 1 d . . . . .
H69 H 0.500999 -0.263751 0.931661 0.053 Uiso 1 1 calc R . . . .
C70 C 0.4420(4) -0.1238(3) 0.8537(2) 0.0427(14) Uani 1 1 d . . . . .
C71 C 0.3573(4) -0.1629(3) 0.8556(3) 0.0501(16) Uani 1 1 d . . . . .
H71 H 0.366623 -0.214070 0.855455 0.060 Uiso 1 1 calc R . . . .
C72 C 0.2589(5) -0.1294(4) 0.8577(3) 0.0595(18) Uani 1 1 d . . . . .
H72 H 0.202179 -0.157768 0.858646 0.071 Uiso 1 1 calc R . . . .
C73 C 0.2424(5) -0.0551(4) 0.8585(3) 0.0621(18) Uani 1 1 d . . . . .
H73 H 0.174898 -0.032392 0.860941 0.075 Uiso 1 1 calc R . . . .
C74 C 0.3257(5) -0.0146(4) 0.8556(3) 0.0634(19) Uani 1 1 d . . . . .
H74 H 0.315321 0.036507 0.855449 0.076 Uiso 1 1 calc R . . . .
C75 C 0.4253(5) -0.0480(3) 0.8529(3) 0.0546(16) Uani 1 1 d . . . . .
H75 H 0.481937 -0.019280 0.850544 0.065 Uiso 1 1 calc R . . . .
C1T C 1.3392(10) 0.5591(8) 0.2391(5) 0.133(6) Uani 0.669(11) 1 d D U P B 1
C2T C 1.4283(11) 0.5942(7) 0.2256(4) 0.102(5) Uani 0.669(11) 1 d DG U P B 1
H2T H 1.440506 0.620209 0.186547 0.122 Uiso 0.669(11) 1 calc R . P B 1
C3T C 1.4997(8) 0.5913(7) 0.2692(6) 0.121(6) Uani 0.669(11) 1 d DG U P B 1
H3T H 1.560638 0.615256 0.259999 0.145 Uiso 0.669(11) 1 calc R . P B 1
C4T C 1.4819(10) 0.5532(8) 0.3264(5) 0.119(6) Uani 0.669(11) 1 d DG U P B 1
H4T H 1.530688 0.551219 0.356179 0.143 Uiso 0.669(11) 1 calc R . P B 1
C5T C 1.3928(12) 0.5181(7) 0.3399(5) 0.138(7) Uani 0.669(11) 1 d DG U P B 1
H5T H 1.380606 0.492133 0.378908 0.165 Uiso 0.669(11) 1 calc R . P B 1
C6T C 1.3214(10) 0.5211(7) 0.2962(6) 0.124(5) Uani 0.669(11) 1 d DG U P B 1
H6T H 1.260473 0.497085 0.305457 0.149 Uiso 0.669(11) 1 calc R . P B 1
C7T C 1.2614(11) 0.5661(9) 0.1940(7) 0.134(6) Uani 0.669(11) 1 d D U P B 1
H7TA H 1.261562 0.520419 0.174037 0.201 Uiso 0.669(11) 1 calc GR . P B 1
H7TB H 1.277167 0.604734 0.162322 0.201 Uiso 0.669(11) 1 calc GR . P B 1
H7TC H 1.193847 0.577761 0.215790 0.201 Uiso 0.669(11) 1 calc GR . P B 1
C1U C 1.415(2) 0.5601(17) 0.2629(13) 0.124(7) Uani 0.331(11) 1 d D U P B 2
C2U C 1.417(2) 0.521(2) 0.3199(13) 0.108(8) Uani 0.331(11) 1 d D U P B 2
H2U H 1.474077 0.522584 0.343682 0.130 Uiso 0.331(11) 1 calc R . P B 2
C3U C 1.338(3) 0.4786(17) 0.3424(13) 0.143(10) Uani 0.331(11) 1 d D U P B 2
H3U H 1.342489 0.451024 0.380845 0.172 Uiso 0.331(11) 1 calc R . P B 2
C4U C 1.252(2) 0.4757(18) 0.3106(15) 0.164(11) Uani 0.331(11) 1 d D U P B 2
H4U H 1.199419 0.445369 0.325635 0.197 Uiso 0.331(11) 1 calc R . P B 2
C5U C 1.246(2) 0.5186(17) 0.2562(14) 0.129(9) Uani 0.331(11) 1 d D U P B 2
H5U H 1.184668 0.522180 0.235937 0.155 Uiso 0.331(11) 1 calc R . P B 2
C6U C 1.329(3) 0.557(2) 0.2302(14) 0.125(9) Uani 0.331(11) 1 d D U P B 2
H6U H 1.326105 0.581773 0.190200 0.151 Uiso 0.331(11) 1 calc R . P B 2
C7U C 1.506(3) 0.593(3) 0.236(2) 0.191(18) Uani 0.331(11) 1 d D U P B 2
H7UA H 1.550617 0.562835 0.207175 0.286 Uiso 0.331(11) 1 d R . P B 2
H7UB H 1.543297 0.602695 0.270925 0.286 Uiso 0.331(11) 1 d R . P B 2
H7UC H 1.485217 0.638965 0.213475 0.286 Uiso 0.331(11) 1 d R . P B 2
C8T C 0.9971(7) -0.0404(5) 0.2213(5) 0.162(5) Uani 1 1 d D U . . .
H8T H 0.985900 -0.085412 0.243214 0.194 Uiso 0.26(2) 1 calc R . P C 2
C9T C 1.0500(7) -0.0386(5) 0.1624(5) 0.152(5) Uani 1 1 d DG U . C .
H9T H 1.074980 -0.082418 0.144080 0.183 Uiso 1 1 calc R . . . .
C10T C 1.0664(6) 0.0273(7) 0.1302(4) 0.165(5) Uani 1 1 d DG U . C .
H10T H 1.102523 0.028500 0.089981 0.197 Uiso 0.74(2) 1 calc R . P C 1
C11T C 1.0298(7) 0.0914(5) 0.1570(6) 0.167(6) Uani 1 1 d DG U . C .
H11T H 1.040987 0.136425 0.135015 0.201 Uiso 1 1 calc R . . . .
C12T C 0.9769(7) 0.0896(5) 0.2159(6) 0.186(7) Uani 1 1 d DG U . C .
H12T H 0.951907 0.133433 0.234149 0.223 Uiso 1 1 calc R . . . .
C13T C 0.9605(6) 0.0237(8) 0.2480(4) 0.171(6) Uani 1 1 d DG U . C .
H13T H 0.924363 0.022515 0.288249 0.206 Uiso 1 1 calc R . . . .
C14T C 0.977(2) -0.1052(10) 0.2607(10) 0.282(16) Uani 0.74(2) 1 d D U P C 1
H14C H 0.931373 -0.132804 0.240423 0.423 Uiso 0.74(2) 1 d R . P C 1
H14D H 0.945623 -0.092834 0.301883 0.423 Uiso 0.74(2) 1 d R . P C 1
H14E H 1.042223 -0.134224 0.265153 0.423 Uiso 0.74(2) 1 d R . P C 1
C15T C 0.3768(6) 0.1711(6) 0.7658(4) 0.165(5) Uani 1 1 d D U . . .
H15T H 0.307798 0.182585 0.756913 0.198 Uiso 0.42(2) 1 calc R . P D 2
C16T C 0.4239(8) 0.2165(4) 0.8005(4) 0.156(5) Uani 1 1 d DG U . D .
H16T H 0.387125 0.259030 0.815343 0.188 Uiso 1 1 calc R . . . .
C17T C 0.5248(9) 0.1998(6) 0.8134(4) 0.170(5) Uani 1 1 d DG U . D .
H17T H 0.557045 0.230801 0.837110 0.204 Uiso 1 1 calc R . . . .
C18T C 0.5787(7) 0.1376(6) 0.7916(4) 0.170(5) Uani 1 1 d DG U . D .
H18T H 0.647639 0.126128 0.800447 0.205 Uiso 1 1 calc R . . . .
C19T C 0.5315(10) 0.0922(4) 0.7569(4) 0.167(6) Uani 1 1 d DG U . D .
H19T H 0.568313 0.049682 0.742017 0.200 Uiso 1 1 calc R . . . .
C20T C 0.4306(10) 0.1089(5) 0.7440(4) 0.155(5) Uani 1 1 d DG U . D .
H20T H 0.398393 0.077909 0.720250 0.186 Uiso 0.58(2) 1 calc R . P D 1
C21T C 0.2659(12) 0.1779(12) 0.7659(14) 0.234(16) Uani 0.58(2) 1 d D U P D 1
H21E H 0.247072 0.195554 0.724434 0.351 Uiso 0.58(2) 1 calc GR . P D 1
H21F H 0.236466 0.212126 0.796567 0.351 Uiso 0.58(2) 1 calc GR . P D 1
H21G H 0.239390 0.130644 0.776813 0.351 Uiso 0.58(2) 1 calc GR . P D 1
C21U C 0.380(2) 0.0605(17) 0.7086(16) 0.25(2) Uani 0.42(2) 1 d D U P D 2
H21H H 0.322503 0.089077 0.690537 0.377 Uiso 0.42(2) 1 d R . P D 2
H21I H 0.428293 0.041937 0.675127 0.377 Uiso 0.42(2) 1 d R . P D 2
H21J H 0.353533 0.019927 0.735007 0.377 Uiso 0.42(2) 1 d R . P D 2
C22T C 0.7980(6) 0.1704(4) 0.9409(4) 0.122(3) Uani 1 1 d D U . . .
C23T C 0.8812(8) 0.1561(5) 0.9760(3) 0.150(4) Uani 1 1 d DG U . . .
H23T H 0.875113 0.126495 1.013590 0.180 Uiso 1 1 calc R . . . .
C24T C 0.9735(6) 0.1850(6) 0.9561(5) 0.175(5) Uani 1 1 d DG U . . .
H24T H 1.030389 0.175183 0.980038 0.210 Uiso 1 1 calc R . . . .
C25T C 0.9824(7) 0.2283(5) 0.9011(6) 0.193(7) Uani 1 1 d DG U . . .
H25T H 1.045465 0.248059 0.887462 0.231 Uiso 1 1 calc R . . . .
C26T C 0.8991(10) 0.2427(4) 0.8660(4) 0.163(5) Uani 1 1 d DG U . . .
H26T H 0.905265 0.272247 0.828437 0.195 Uiso 1 1 calc R . . . .
C27T C 0.8069(8) 0.2137(5) 0.8860(4) 0.147(4) Uani 1 1 d DG U . . .
H27T H 0.749987 0.223559 0.861988 0.176 Uiso 1 1 calc R . . . .
C28T C 0.7022(9) 0.1380(8) 0.9600(6) 0.179(5) Uani 1 1 d D U . . .
H28A H 0.716636 0.086744 0.972152 0.268 Uiso 1 1 calc GR . . . .
H28B H 0.659084 0.142876 0.925207 0.268 Uiso 1 1 calc GR . . . .
H28C H 0.666409 0.162680 0.995447 0.268 Uiso 1 1 calc GR . . . .
O1B O 0.6626(6) 0.2271(4) 0.3627(3) 0.139(3) Uani 0.5 1 d D . P E 1
O4B O 0.7078(5) 0.3654(4) 0.3005(3) 0.1066(19) Uani 0.5 1 d D . P E 1
O7B O 0.8735(5) 0.4290(3) 0.3352(3) 0.121(2) Uani 0.5 1 d D . P E 1
O10B O 1.1330(12) 0.4353(13) 0.3789(8) 0.228(7) Uani 0.5 1 d D U P E 1
O19B O 0.975(2) 0.2536(13) 0.5726(16) 0.278(10) Uani 0.5 1 d D U P E 1
O22B O 0.7786(8) 0.2893(4) 0.6167(4) 0.157(3) Uani 0.5 1 d D . P E 1
O25B O 0.6225(5) 0.2094(3) 0.5926(3) 0.1019(19) Uani 0.5 1 d D . P E 1
O28B O 0.5878(5) 0.1570(4) 0.4765(4) 0.126(2) Uani 0.5 1 d D . P E 1
C2B C 0.6145(9) 0.2623(5) 0.3120(6) 0.149(5) Uani 0.5 1 d D . P E 1
H2BA H 0.544171 0.247316 0.312399 0.179 Uiso 0.5 1 calc R . P E 1
H2BB H 0.653202 0.249019 0.272292 0.179 Uiso 0.5 1 calc R . P E 1
C3B C 0.6115(8) 0.3423(6) 0.3177(4) 0.130(4) Uani 0.5 1 d D . P E 1
H3BA H 0.561637 0.367456 0.290531 0.155 Uiso 0.5 1 calc R . P E 1
H3BB H 0.589471 0.353898 0.361270 0.155 Uiso 0.5 1 calc R . P E 1
C5B C 0.7125(6) 0.4403(4) 0.3005(4) 0.088(3) Uani 0.5 1 d D . P E 1
H5BA H 0.685458 0.457121 0.341778 0.106 Uiso 0.5 1 calc R . P E 1
H5BB H 0.669510 0.464767 0.268932 0.106 Uiso 0.5 1 calc R . P E 1
C6B C 0.8202(7) 0.4593(5) 0.2861(4) 0.117(3) Uani 0.5 1 d D . P E 1
H6BA H 0.849935 0.439438 0.246366 0.140 Uiso 0.5 1 calc R . P E 1
H6BB H 0.823043 0.512371 0.282471 0.140 Uiso 0.5 1 calc R . P E 1
C8B C 0.9762(8) 0.4554(8) 0.3309(6) 0.171(5) Uani 0.5 1 d D U P E 1
H8BA H 0.971437 0.508762 0.330645 0.205 Uiso 0.5 1 calc R . P E 1
H8BB H 1.016779 0.440214 0.292313 0.205 Uiso 0.5 1 calc R . P E 1
C9B C 1.0245(10) 0.4225(9) 0.3871(6) 0.192(5) Uani 0.5 1 d D U P E 1
H9BA H 0.991421 0.444798 0.425016 0.230 Uiso 0.5 1 calc R . P E 1
H9BB H 1.016401 0.369985 0.391678 0.230 Uiso 0.5 1 calc R . P E 1
C11B C 1.1868(16) 0.4134(16) 0.4330(11) 0.215(9) Uani 0.5 1 d D U P E 1
H11A H 1.136990 0.391599 0.464536 0.259 Uiso 0.5 1 calc R . P E 1
H11B H 1.205149 0.458127 0.450048 0.259 Uiso 0.5 1 calc R . P E 1
C12B C 1.279(2) 0.3637(15) 0.4295(16) 0.232(10) Uani 0.5 1 d D U P E 1
H12A H 1.337909 0.392309 0.415095 0.279 Uiso 0.5 1 calc R . P E 1
H12B H 1.289763 0.343889 0.472342 0.279 Uiso 0.5 1 calc R . P E 1
C13B C 1.283(2) 0.3045(17) 0.3908(13) 0.253(12) Uani 0.5 1 d D U P E 1
H13A H 1.327475 0.314208 0.352060 0.304 Uiso 0.5 1 calc R . P E 1
H13B H 1.213407 0.298372 0.379248 0.304 Uiso 0.5 1 calc R . P E 1
C14B C 1.322(3) 0.2395(17) 0.4233(16) 0.296(14) Uani 0.5 1 d D U P E 1
H14A H 1.395468 0.243969 0.427506 0.355 Uiso 0.5 1 calc R . P E 1
H14B H 1.318495 0.198948 0.396532 0.355 Uiso 0.5 1 calc R . P E 1
C15B C 1.274(3) 0.2198(14) 0.4841(13) 0.235(12) Uani 0.5 1 d D U P E 1
H15A H 1.281550 0.258668 0.511965 0.282 Uiso 0.5 1 calc R . P E 1
H15B H 1.312091 0.175451 0.500698 0.282 Uiso 0.5 1 calc R . P E 1
C16B C 1.167(3) 0.2070(18) 0.4871(15) 0.273(13) Uani 0.5 1 d D U P E 1
H16A H 1.156301 0.178052 0.451860 0.328 Uiso 0.5 1 calc R . P E 1
H16B H 1.126408 0.253921 0.482043 0.328 Uiso 0.5 1 calc R . P E 1
C17B C 1.128(3) 0.1681(13) 0.5471(16) 0.248(12) Uani 0.5 1 d D U P E 1
H17A H 1.084990 0.130008 0.538009 0.298 Uiso 0.5 1 calc R . P E 1
H17B H 1.186882 0.144796 0.568446 0.298 Uiso 0.5 1 calc R . P E 1
C18B C 1.068(2) 0.2201(16) 0.5882(16) 0.262(11) Uani 0.5 1 d D U P E 1
H18A H 1.054844 0.194344 0.629443 0.315 Uiso 0.5 1 calc R . P E 1
H18B H 1.112546 0.258774 0.593867 0.315 Uiso 0.5 1 calc R . P E 1
C20B C 0.9423(14) 0.3285(10) 0.5818(10) 0.271(7) Uani 0.5 1 d D U P E 1
H20A H 0.911208 0.352525 0.545059 0.325 Uiso 0.5 1 calc R . P E 1
H20B H 0.998986 0.355857 0.591972 0.325 Uiso 0.5 1 calc R . P E 1
C21B C 0.8658(12) 0.3188(9) 0.6355(8) 0.239(8) Uani 0.5 1 d D U P E 1
H21A H 0.896120 0.286006 0.668081 0.286 Uiso 0.5 1 calc R . P E 1
H21B H 0.845098 0.365962 0.653398 0.286 Uiso 0.5 1 calc R . P E 1
C23B C 0.7031(12) 0.2731(8) 0.6634(6) 0.201(8) Uani 0.5 1 d D . P E 1
H23A H 0.690295 0.313661 0.691156 0.241 Uiso 0.5 1 calc R . P E 1
H23B H 0.727158 0.229617 0.688566 0.241 Uiso 0.5 1 calc R . P E 1
C24B C 0.6063(10) 0.2599(7) 0.6383(4) 0.158(6) Uani 0.5 1 d D . P E 1
H24A H 0.557977 0.241909 0.672725 0.190 Uiso 0.5 1 calc R . P E 1
H24B H 0.575053 0.305896 0.620255 0.190 Uiso 0.5 1 calc R . P E 1
C26B C 0.5295(8) 0.1809(7) 0.5800(5) 0.153(5) Uani 0.5 1 d D . P E 1
H26A H 0.481780 0.220784 0.564817 0.183 Uiso 0.5 1 calc R . P E 1
H26B H 0.496800 0.158689 0.619006 0.183 Uiso 0.5 1 calc R . P E 1
C27B C 0.5485(7) 0.1259(5) 0.5326(6) 0.132(4) Uani 0.5 1 d D . P E 1
H27A H 0.597382 0.086345 0.547135 0.159 Uiso 0.5 1 calc R . P E 1
H27B H 0.483641 0.105005 0.527015 0.159 Uiso 0.5 1 calc R . P E 1
C29B C 0.6167(7) 0.1149(5) 0.4237(5) 0.101(3) Uani 0.5 1 d . . P E 1
C30B C 0.6476(9) 0.1546(5) 0.3666(5) 0.111(3) Uani 0.5 1 d . . P E 1
C31B C 0.6931(10) 0.1223(12) 0.3183(6) 0.084(5) Uani 0.5 1 d . U P E 1
H31B H 0.723499 0.147883 0.282673 0.101 Uiso 0.5 1 calc R . P E 1
C32B C 0.6933(12) 0.0408(10) 0.3238(7) 0.081(4) Uani 0.5 1 d . U P E 1
H32B H 0.720719 0.013592 0.289616 0.097 Uiso 0.5 1 calc R . P E 1
C33B C 0.6546(10) 0.0061(8) 0.3774(7) 0.063(4) Uani 0.5 1 d . U P E 1
H33B H 0.654182 -0.045020 0.380399 0.076 Uiso 0.5 1 calc R . P E 1
C34B C 0.6155(10) 0.0463(8) 0.4280(7) 0.069(4) Uani 0.5 1 d . U P E 1
H34B H 0.588075 0.022545 0.465410 0.082 Uiso 0.5 1 calc R . P E 1
C11C C 1.051(2) 0.3858(17) 0.4873(13) 0.230(10) Uani 0.5 1 d D U P F 2
H11C H 1.024403 0.401810 0.529030 0.276 Uiso 0.5 1 calc R . P F 2
H11D H 1.122811 0.397542 0.479373 0.276 Uiso 0.5 1 calc R . P F 2
O13C O 0.978(3) 0.2817(15) 0.5380(14) 0.281(10) Uani 0.5 1 d D U P F 2
C12C C 1.046(3) 0.3080(17) 0.4869(14) 0.263(11) Uani 0.5 1 d D U P F 2
H12C H 1.022613 0.296095 0.447002 0.315 Uiso 0.5 1 calc R . P F 2
H12D H 1.115656 0.283789 0.490122 0.315 Uiso 0.5 1 calc R . P F 2
O10C O 0.9930(17) 0.4237(14) 0.4421(9) 0.230(8) Uani 0.5 1 d D U P F 2
C9C C 1.0245(10) 0.4225(9) 0.3871(6) 0.192(5) Uani 0.5 1 d D U P F 2
H9CA H 1.038379 0.370608 0.379415 0.230 Uiso 0.5 1 calc R . P F 2
H9CB H 1.092327 0.442240 0.384340 0.230 Uiso 0.5 1 calc R . P F 2
C8C C 0.9762(8) 0.4554(8) 0.3309(6) 0.171(5) Uani 0.5 1 d D U P F 2
H8CA H 0.971437 0.508762 0.330645 0.205 Uiso 0.5 1 calc R . P F 2
H8CB H 1.016779 0.440214 0.292313 0.205 Uiso 0.5 1 calc R . P F 2
O7C O 0.8735(5) 0.4290(3) 0.3352(3) 0.121(2) Uani 0.5 1 d D . P F 2
C6C C 0.8202(7) 0.4593(5) 0.2861(4) 0.117(3) Uani 0.5 1 d D . P F 2
H6CA H 0.849935 0.439438 0.246366 0.140 Uiso 0.5 1 calc R . P F 2
H6CB H 0.823043 0.512371 0.282471 0.140 Uiso 0.5 1 calc R . P F 2
C5C C 0.7125(6) 0.4403(4) 0.3005(4) 0.088(3) Uani 0.5 1 d D . P F 2
H5CA H 0.685458 0.457121 0.341778 0.106 Uiso 0.5 1 calc R . P F 2
H5CB H 0.669510 0.464767 0.268932 0.106 Uiso 0.5 1 calc R . P F 2
O4C O 0.7078(5) 0.3654(4) 0.3005(3) 0.1066(19) Uani 0.5 1 d D . P F 2
C3C C 0.6115(8) 0.3423(6) 0.3177(4) 0.130(4) Uani 0.5 1 d D . P F 2
H3CA H 0.561637 0.367456 0.290531 0.155 Uiso 0.5 1 calc R . P F 2
H3CB H 0.589471 0.353898 0.361270 0.155 Uiso 0.5 1 calc R . P F 2
C2C C 0.6145(9) 0.2623(5) 0.3120(6) 0.149(5) Uani 0.5 1 d D . P F 2
H2CA H 0.544171 0.247316 0.312399 0.179 Uiso 0.5 1 calc R . P F 2
H2CB H 0.653202 0.249019 0.272292 0.179 Uiso 0.5 1 calc R . P F 2
O1C O 0.6626(6) 0.2271(4) 0.3627(3) 0.139(3) Uani 0.5 1 d D . P F 2
C30C C 0.6476(9) 0.1546(5) 0.3666(5) 0.111(3) Uani 0.5 1 d D U P F 2
H30A H 0.712553 0.129515 0.349500 0.133 Uiso 0.5 1 calc R . P F 2
H30B H 0.596125 0.148322 0.337418 0.133 Uiso 0.5 1 calc R . P F 2
C29C C 0.6167(7) 0.1149(5) 0.4237(5) 0.101(3) Uani 0.5 1 d D U P F 2
H29A H 0.558144 0.087531 0.416609 0.121 Uiso 0.5 1 calc R . P F 2
H29B H 0.673741 0.079223 0.433995 0.121 Uiso 0.5 1 calc R . P F 2
O28C O 0.5878(5) 0.1570(4) 0.4765(4) 0.126(2) Uani 0.5 1 d D . P F 2
C27C C 0.5485(7) 0.1259(5) 0.5326(6) 0.132(4) Uani 0.5 1 d D . P F 2
H27C H 0.597382 0.086345 0.547135 0.159 Uiso 0.5 1 calc R . P F 2
H27D H 0.483641 0.105005 0.527015 0.159 Uiso 0.5 1 calc R . P F 2
C26C C 0.5295(8) 0.1809(7) 0.5800(5) 0.153(5) Uani 0.5 1 d D . P F 2
H26C H 0.481780 0.220784 0.564817 0.183 Uiso 0.5 1 calc R . P F 2
H26D H 0.496800 0.158689 0.619006 0.183 Uiso 0.5 1 calc R . P F 2
O25C O 0.6225(5) 0.2094(3) 0.5926(3) 0.1019(19) Uani 0.5 1 d D . P F 2
C24C C 0.6063(10) 0.2599(7) 0.6383(4) 0.158(6) Uani 0.5 1 d D . P F 2
H24C H 0.557977 0.241909 0.672725 0.190 Uiso 0.5 1 calc R . P F 2
H24D H 0.575053 0.305896 0.620255 0.190 Uiso 0.5 1 calc R . P F 2
C23C C 0.7031(12) 0.2731(8) 0.6634(6) 0.201(8) Uani 0.5 1 d D . P F 2
H23C H 0.690295 0.313661 0.691156 0.241 Uiso 0.5 1 calc R . P F 2
H23D H 0.727158 0.229617 0.688566 0.241 Uiso 0.5 1 calc R . P F 2
O22C O 0.7786(8) 0.2893(4) 0.6167(4) 0.157(3) Uani 0.5 1 d D . P F 2
C21C C 0.8658(12) 0.3188(9) 0.6355(8) 0.239(8) Uani 0.5 1 d D U P F 2
H21C H 0.896120 0.286006 0.668081 0.286 Uiso 0.5 1 calc R . P F 2
H21D H 0.845098 0.365962 0.653398 0.286 Uiso 0.5 1 calc R . P F 2
C20C C 0.9423(14) 0.3285(10) 0.5818(10) 0.271(7) Uani 0.5 1 d D U P F 2
H20C H 0.916254 0.372575 0.558138 0.325 Uiso 0.5 1 calc R . P F 2
H20D H 1.004041 0.341470 0.599764 0.325 Uiso 0.5 1 calc R . P F 2
C14U C 1.136(2) 0.0211(15) 0.0736(12) 0.23(3) Uani 0.26(2) 1 d D U P C 2
H14F H 1.115696 -0.022550 0.056724 0.340 Uiso 0.26(2) 1 d R . P C 2
H14G H 1.210586 0.018900 0.072544 0.340 Uiso 0.26(2) 1 d R . P C 2
H14H H 1.111446 0.063720 0.048274 0.340 Uiso 0.26(2) 1 d R . P C 2
F1A F 1.316(2) 0.2849(12) 0.6425(16) 0.288(14) Uani 0.419(16) 1 d D U P A 2
F4A F 1.1653(13) 0.3464(19) 0.6549(11) 0.184(11) Uani 0.419(16) 1 d D U P A 2
F3A F 1.264(2) 0.3605(12) 0.5691(6) 0.153(8) Uani 0.419(16) 1 d D U P A 2
F2A F 1.307(3) 0.4059(14) 0.6521(15) 0.245(14) Uani 0.419(16) 1 d D U P A 2
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'
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'
O O 0.0492 0.0322 '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
F1A B1 F2 103.6(13) . .
F4A B1 F1 105.8(13) . .
F4A B1 F2 109.3(14) . .
F3A B1 F1 116.9(14) . .
C5Ta C6Ta C1T 120.0 . .
F3A B1 F2 105.8(16) . .
F3A B1 F4 114.7(13) . .
C3Ta C2Ta C1T 120.0 . .
C5Ta C4Ta C3T 120.0 . .
C2Ta C3Ta C4T 120.0 . .
C4Ta C5Ta C6T 120.0 . .
C2Ta C1Ta C6T 120.0 . .
C6Ta C1Ta C7T 120.4(10) . .
C7 N1 C8 109.4(4) . .
C7 N2 C13 108.8(4) . .
C2 C1 C1 123.8(7) . 2_666
C2 C1 C6 115.5(5) . .
C2Ta C1Ta C7T 119.5(10) . .
C4Ub C3Ub C2U 122.2(18) . .
C1Ub C2Ub C3U 120.4(17) . .
C5Ub C4Ub C3U 117.3(18) . .
C6 C1 C1 120.7(7) . 2_666
C1 C2 C3 122.8(6) . .
C4 C3 C2 121.6(6) . .
C3 C4 C5 117.5(5) . .
C3 C4 C7 122.9(5) . .
C5 C4 C7 119.5(6) . .
C4 C5 C6 120.9(6) . .
C5 C6 C1 121.7(6) . .
N1 C7 N2 108.8(4) . .
C1Ub C6Ub C5U 120.3(17) . .
C2Ub C1Ub C6U 118.0(17) . .
C4Ub C5Ub C6U 121.3(18) . .
C2Ub C1Ub C7U 119.0(19) . .
C6Ub C1Ub C7U 122.4(18) . .
C31Ba C30Ba O1B 111.7(12) . .
C34Ba C29Ba O28B 121.4(11) . .
C30Ba O1Ba C2B 110.1(7) . .
O4Ba C3Ba C2B 109.4(9) . .
N1 C7 C4 125.6(5) . .
N2 C7 C4 125.4(5) . .
O1Ba C2Ba C3B 108.5(9) . .
C3Ba O4Ba C5B 114.2(7) . .
N1 C8 C9 131.8(5) . .
N1 C8 C13 106.3(4) . .
C13 C8 C9 121.8(5) . .
O7Ba C6Ba C5B 106.3(7) . .
O4Ba C5Ba C6B 110.2(7) . .
C6Ba O7Ba C8B 110.3(6) . .
O10Ba C9Ba C8B 107.9(12) . .
C11Ba O10Ba C9B 113.7(15) . .
C8 C9 C14 122.5(5) . .
C10 C9 C8 114.6(5) . .
C10 C9 C14 122.8(5) . .
C11 C10 C9 123.1(5) . .
C12 C11 C10 123.1(5) . .
C11 C12 C13 114.8(5) . .
C11 C12 C45 123.6(5) . .
C13 C12 C45 121.5(5) . .
N2 C13 C8 106.6(4) . .
N2 C13 C12 130.8(4) . .
C8 C13 C12 122.5(5) . .
C15 C14 C9 120.8(5) . .
C15 C14 C19 118.4(5) . .
C19 C14 C9 120.8(5) . .
C14 C15 C16 121.5(5) . .
C15 C16 C17 121.6(5) . .
C16 C17 C18 117.1(5) . .
C16 C17 C20 122.1(5) . .
C18 C17 C20 120.8(5) . .
C19 C18 C17 121.2(5) . .
C18 C19 C14 120.2(5) . .
C21 C20 C17 119.9(5) . .
C25 C20 C17 122.4(5) . .
C25 C20 C21 117.7(5) . .
C22 C21 C20 120.4(5) . .
C21 C22 C23 122.9(5) . .
C22 C23 C24 116.1(5) . .
C22 C23 C26 119.5(5) . .
C24 C23 C26 124.4(5) . .
C25 C24 C23 121.3(5) . .
C20 C25 C24 121.6(5) . .
O7Ba C8Ba C9B 105.9(7) . .
C13Ba C12Ba C11B 118(2) . .
O10Ba C11Ba C12B 122(2) . .
C12Ba C13Ba C14B 110(2) . .
C13Ba C14Ba C15B 118(2) . .
C14Ba C15Ba C16B 116(3) . .
C18Ba C17Ba C16B 110(2) . .
O19Ba C18Ba C17B 121(3) . .
C15Ba C16Ba C17B 114(3) . .
O22Ba C21Ba C20B 110.2(13) . .
C18Ba O19Ba C20B 124(3) . .
O19Ba C20Ba C21B 99.3(17) . .
C23Ba O22Ba C21B 116.4(10) . .
O25Ba C24Ba C23B 111.5(9) . .
O22Ba C23Ba C24B 112.2(11) . .
O28Ba C27Ba C26B 110.1(8) . .
C24Ba O25Ba C26B 112.4(8) . .
O25Ba C26Ba C27B 111.6(8) . .
C27Ba O28Ba C29B 121.3(8) . .
O1Ba C30Ba C29B 123.7(9) . .
C31Ba C30Ba C29B 121.7(12) . .
O28Ba C29Ba C30B 115.8(8) . .
C34Ba C29Ba C30B 122.8(11) . .
C33Ba C32Ba C31B 120.7(14) . .
C30Ba C31Ba C32B 114.5(13) . .
C29Ba C34Ba C33B 119.9(14) . .
C32Ba C33Ba C34B 119.5(14) . .
O13Cb C12Cb C11C 111(2) . .
C9Cb O10Cb C11C 120(2) . .
C20Cb O13Cb C12C 117(2) . .
O10Cb C11Cb C12C 112(2) . .
O7Cb C8Cb C9C 105.9(7) . .
O10Cb C9Cb C8C 129.6(17) . .
C23 C26 C33 104.6(4) . .
C27 C26 C23 112.5(4) . .
C27 C26 C33 110.3(4) . .
C27 C26 C39 106.5(4) . .
C39 C26 C23 110.4(5) . .
C39 C26 C33 112.6(4) . .
C28 C27 C26 123.6(5) . .
C6Cb O7Cb C8C 110.3(6) . .
C28 C27 C32 117.4(6) . .
O4Cb C5Cb C6C 110.2(7) . .
O7Cb C6Cb C5C 106.3(7) . .
C3Cb O4Cb C5C 114.2(7) . .
C32 C27 C26 119.0(5) . .
C27 C28 C29 120.8(6) . .
C30 C29 C28 120.8(7) . .
O1Cb C2Cb C3C 108.5(9) . .
C30Cb O1Cb C2C 110.1(7) . .
O4Cb C3Cb C2C 109.4(9) . .
C31 C30 C29 118.2(7) . .
C32 C31 C30 121.1(6) . .
C31 C32 C27 121.7(6) . .
O28Cb C29Cb C30C 115.8(8) . .
O1Cb C30Cb C29C 123.7(9) . .
C27Cb O28Cb C29C 121.3(8) . .
O25Cb C26Cb C27C 111.6(8) . .
O28Cb C27Cb C26C 110.1(8) . .
C24Cb O25Cb C26C 112.4(8) . .
O22Cb C23Cb C24C 112.2(11) . .
O25Cb C24Cb C23C 111.5(9) . .
C23Cb O22Cb C21C 116.4(10) . .
O13Cb C20Cb C21C 129.1(18) . .
O22Cb C21Cb C20C 110.2(13) . .
F2Ab B1 F1A 114.3(18) . .
F4Ab B1 F1A 110.8(16) . .
F2Ab B1 F3A 105.8(17) . .
F1Ab B1 F3A 104.8(17) . .
F4Ab B1 F3A 106.3(15) . .
F4Ab B1 F2A 113.9(17) . .
C34 C33 C26 122.5(5) . .
C38 C33 C26 120.0(5) . .
C38 C33 C34 117.2(5) . .
C35 C34 C33 120.8(6) . .
C36 C35 C34 119.4(7) . .
C35 C36 C37 120.7(6) . .
C38 C37 C36 119.5(7) . .
C37 C38 C33 122.4(6) . .
C40 C39 C26 124.3(5) . .
C40 C39 C44 117.4(6) . .
C44 C39 C26 118.3(5) . .
C39 C40 C41 120.3(6) . .
C42 C41 C40 120.9(6) . .
C41 C42 C43 119.3(7) . .
C42 C43 C44 120.9(6) . .
C43 C44 C39 121.1(6) . .
C46 C45 C12 119.5(5) . .
C50 C45 C12 121.8(5) . .
C50 C45 C46 118.7(5) . .
C47 C46 C45 120.8(6) . .
C46 C47 C48 121.1(6) . .
C47 C48 C49 117.8(5) . .
C47 C48 C51 121.5(5) . .
C49 C48 C51 120.7(5) . .
C50 C49 C48 120.6(5) . .
C45 C50 C49 121.0(6) . .
C52 C51 C48 121.1(5) . .
C52 C51 C56 116.5(5) . .
C56 C51 C48 122.3(5) . .
C53 C52 C51 121.6(5) . .
C52 C53 C54 122.3(5) . .
C53 C54 C57 119.0(5) . .
C55 C54 C53 116.0(5) . .
C55 C54 C57 124.9(5) . .
C54 C55 C56 121.8(5) . .
C51 C56 C55 121.8(6) . .
C54 C57 C58 110.1(4) . .
C54 C57 C64 110.8(4) . .
C64 C57 C58 107.5(4) . .
C70 C57 C54 107.0(4) . .
C70 C57 C58 111.7(4) . .
C70 C57 C64 109.9(4) . .
C59 C58 C57 119.1(5) . .
C63 C58 C57 124.3(5) . .
C63 C58 C59 116.6(5) . .
C60 C59 C58 121.9(6) . .
C59 C60 C61 120.5(6) . .
C62 C61 C60 119.2(7) . .
C61 C62 C63 120.7(7) . .
C58 C63 C62 120.9(6) . .
C65 C64 C57 125.4(5) . .
C65 C64 C69 117.1(5) . .
C69 C64 C57 117.5(5) . .
C64 C65 C66 121.7(5) . .
C67 C66 C65 120.7(6) . .
C66 C67 C68 118.5(6) . .
C67 C68 C69 120.9(6) . .
C68 C69 C64 121.0(6) . .
C71 C70 C57 124.2(5) . .
C71 C70 C75 117.5(5) . .
C75 C70 C57 118.2(5) . .
C70 C71 C72 121.7(6) . .
C73 C72 C71 120.7(6) . .
C74 C73 C72 118.9(6) . .
C73 C74 C75 120.8(6) . .
C74 C75 C70 120.4(6) . .
C9T C8T C13T 120.0 . .
C9T C8T C14T 125.7(11) . .
C13T C8T C14T 114.3(11) . .
C10T C9T C8T 120.0 . .
C9T C10T C14U 113.7(13) . .
C11T C10T C9T 120.0 . .
C11T C10T C14U 125.6(13) . .
C12T C11T C10T 120.0 . .
C11T C12T C13T 120.0 . .
C12T C13T C8T 120.0 . .
C16T C15T C20T 120.0 . .
C16T C15T C21T 119.6(11) . .
C20T C15T C21T 118.5(11) . .
C17T C16T C15T 120.0 . .
C18T C17T C16T 120.0 . .
C17T C18T C19T 120.0 . .
C18T C19T C20T 120.0 . .
C15T C20T C21U 119.6(14) . .
C19T C20T C15T 120.0 . .
C19T C20T C21U 120.3(14) . .
C23T C22T C27T 120.0 . .
C23T C22T C28T 120.5(8) . .
C27T C22T C28T 119.5(8) . .
C24T C23T C22T 120.0 . .
C23T C24T C25T 120.0 . .
C26T C25T C24T 120.0 . .
C25T C26T C27T 120.0 . .
C26T C27T C22T 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1Ta C2T 1.3900 .
C2Ta C3T 1.3900 .
C3Ta C4T 1.3900 .
C4Ta C5T 1.3900 .
C5Ta C6T 1.3900 .
C1Ta C6T 1.3900 .
C1Ta C7T 1.472(13) .
C1Ub C2U 1.391(14) .
C2Ub C3U 1.394(14) .
C3Ub C4U 1.387(14) .
C4Ub C5U 1.379(14) .
C1Ub C6U 1.397(13) .
C5Ub C6U 1.411(14) .
C1Ub C7U 1.457(16) .
O1Ba C2B 1.412(9) .
C2Ba C3B 1.500(10) .
O4Ba C3B 1.384(9) .
O4Ba C5B 1.401(7) .
O7Ba C6B 1.390(8) .
C5Ba C6B 1.490(9) .
O7Ba C8B 1.472(8) .
O10Ba C9B 1.462(14) .
C8Ba C9B 1.495(11) .
O10Ba C11B 1.443(17) .
C11Ba C12B 1.463(17) .
C12Ba C13B 1.425(18) .
C13Ba C14B 1.438(19) .
C14Ba C15B 1.439(18) .
C15Ba C16B 1.446(19) .
C16Ba C17B 1.507(19) .
C17Ba C18B 1.486(18) .
O19Ba C18B 1.381(19) .
O19Ba C20B 1.444(17) .
C20Ba C21B 1.474(12) .
O22Ba C21B 1.420(11) .
O22Ba C23B 1.383(10) .
O25Ba C24B 1.401(9) .
C23Ba C24B 1.478(11) .
O25Ba C26B 1.433(9) .
C26Ba C27B 1.486(10) .
O28Ba C27B 1.382(10) .
O28Ba C29B 1.432(10) .
O1Ba C30B 1.376(9) .
C29Ba C30B 1.436(11) .
C30Ba C31B 1.310(17) .
C31Ba C32B 1.51(2) .
C32Ba C33B 1.36(2) .
C29Ba C34B 1.275(15) .
C33Ba C34B 1.398(19) .
O13Cb C12C 1.443(18) .
C11Cb C12C 1.455(18) .
C11Cb O10C 1.409(17) .
O10Cb C9C 1.222(15) .
C9Cb C8C 1.495(11) .
C8Cb O7C 1.472(8) .
O7Cb C6C 1.390(8) .
C6Cb C5C 1.490(9) .
C5Cb O4C 1.401(7) .
O4Cb C3C 1.384(9) .
C3Cb C2C 1.500(10) .
C2Cb O1C 1.412(9) .
O1Cb C30C 1.376(9) .
C30Cb C29C 1.436(11) .
C29Cb O28C 1.432(10) .
O28Cb C27C 1.382(10) .
C27Cb C26C 1.486(10) .
C26Cb O25C 1.433(9) .
O25Cb C24C 1.401(9) .
C24Cb C23C 1.478(11) .
C23Cb O22C 1.383(10) .
O22Cb C21C 1.420(11) .
O13Cb C20C 1.353(17) .
C21Cb C20C 1.474(12) .
B1 F1A 1.354(13) .
B1 F4A 1.334(13) .
B1 F3A 1.383(13) .
B1 F2A 1.346(13) .
N1 C7 1.331(6) .
N1 C8 1.379(6) .
N2 C7 1.345(6) .
N2 C13 1.378(6) .
C1 C1 1.450(10) 2_666
C1 C2 1.361(8) .
C1 C6 1.395(9) .
C2 C3 1.384(9) .
C3 C4 1.344(8) .
C4 C5 1.382(8) .
C4 C7 1.447(8) .
C5 C6 1.384(9) .
C8 C9 1.406(7) .
C8 C13 1.394(7) .
C9 C10 1.384(8) .
C9 C14 1.479(7) .
C10 C11 1.383(8) .
C11 C12 1.371(7) .
C12 C13 1.405(7) .
C12 C45 1.489(7) .
C14 C15 1.372(8) .
C14 C19 1.397(8) .
C15 C16 1.379(7) .
C16 C17 1.385(7) .
C17 C18 1.405(7) .
C17 C20 1.484(7) .
C18 C19 1.392(7) .
C20 C21 1.392(8) .
C20 C25 1.375(8) .
C21 C22 1.375(7) .
C22 C23 1.391(7) .
C23 C24 1.393(8) .
C23 C26 1.544(7) .
C24 C25 1.391(7) .
C26 C27 1.536(8) .
C26 C33 1.553(7) .
C26 C39 1.542(8) .
C27 C28 1.385(8) .
C27 C32 1.393(7) .
C28 C29 1.391(9) .
C29 C30 1.386(9) .
C30 C31 1.377(10) .
C31 C32 1.365(9) .
C33 C34 1.406(8) .
C33 C38 1.382(8) .
C34 C35 1.405(9) .
C35 C36 1.370(10) .
C36 C37 1.381(10) .
C37 C38 1.377(8) .
C39 C40 1.389(8) .
C39 C44 1.400(8) .
C40 C41 1.400(10) .
C41 C42 1.363(10) .
C42 C43 1.368(9) .
C43 C44 1.377(8) .
C45 C46 1.404(8) .
C45 C50 1.372(8) .
C46 C47 1.378(8) .
C47 C48 1.399(8) .
C48 C49 1.406(8) .
C48 C51 1.475(7) .
C49 C50 1.398(7) .
C51 C52 1.387(8) .
C51 C56 1.388(8) .
C52 C53 1.374(7) .
C53 C54 1.398(7) .
C54 C55 1.381(8) .
C54 C57 1.544(7) .
C55 C56 1.391(7) .
C57 C58 1.553(7) .
C57 C64 1.547(7) .
C57 C70 1.542(7) .
C58 C59 1.404(7) .
C58 C63 1.378(8) .
C59 C60 1.342(8) .
C60 C61 1.377(9) .
C61 C62 1.352(9) .
C62 C63 1.384(9) .
C64 C65 1.365(7) .
C64 C69 1.403(7) .
C65 C66 1.382(8) .
C66 C67 1.369(8) .
C67 C68 1.370(8) .
C68 C69 1.373(8) .
C70 C71 1.380(8) .
C70 C75 1.409(8) .
C71 C72 1.388(8) .
C72 C73 1.381(9) .
C73 C74 1.378(9) .
C74 C75 1.400(8) .
C8T C9T 1.3900 .
C8T C13T 1.3900 .
C8T C14T 1.454(13) .
C9T C10T 1.3900 .
C10T C11T 1.3900 .
C10T C14U 1.461(14) .
C11T C12T 1.3900 .
C12T C13T 1.3900 .
C15T C16T 1.3900 .
C15T C20T 1.3900 .
C15T C21T 1.456(13) .
C16T C17T 1.3900 .
C17T C18T 1.3900 .
C18T C19T 1.3900 .
C19T C20T 1.3900 .
C20T C21U 1.466(14) .
C22T C23T 1.3900 .
C22T C27T 1.3900 .
C22T C28T 1.457(11) .
C23T C24T 1.3900 .
C24T C25T 1.3900 .
C25T C26T 1.3900 .
C26T C27T 1.3900 .
F1A B1 1.351(12) .
F4A B1 1.349(12) .
F3A B1 1.324(12) .
F2A B1 1.386(13) .
