#------------------------------------------------------------------------------
#$Date: 2020-05-05 15:48:24 +0300 (Tue, 05 May 2020) $
#$Revision: 251580 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/63/7126321.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_7126321
loop_
_publ_author_name
'Hsueh, Fang-Che'
'Tsai, Chi-You'
'Lai, Chien-Chen'
'Liu, Yi-Hung'
'Peng, Shie-Ming'
'Chiu, Sheng-Hsien'
_publ_section_title
;
 Interlocking increases the persistence of N-heterocyclic carbenes in
 solution.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4773
_journal_page_last               4776
_journal_paper_doi               10.1039/d0cc01183e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C94.5 H99 B Cl2 F24 N4 O3.5'
_chemical_formula_weight         1884.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4668(2)
_cell_length_b                   21.1135(3)
_cell_length_c                   27.6864(3)
_cell_measurement_reflns_used    15301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.4780
_cell_measurement_theta_min      3.4600
_cell_volume                     9350.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.999
_diffrn_reflns_theta_min         3.466
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       plate
_exptl_crystal_F_000             3908
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.071
_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     1262
_refine_ls_number_reflns         17028
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0709
_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)+(0.1243P)²+8.3906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13640
_reflns_number_total             17028
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01183e2.cif
_cod_data_source_block           ic19216
_cod_depositor_comments
'Adding full bibliography for 7126320--7126323.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C94.50 H99 B Cl2 F24 N4 O3.50'
_cod_database_code               7126321
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.82832(12) 0.79263(9) 0.28889(7) 0.0331(4) Uani 1 1 d . . . . .
O2 O 0.89458(11) 0.91141(9) 0.33839(7) 0.0305(4) Uani 1 1 d . . . . .
O3 O 0.79029(11) 1.01111(9) 0.34139(7) 0.0313(4) Uani 1 1 d . . . . .
N1 N 0.41997(15) 0.67580(11) 0.20408(9) 0.0345(5) Uani 1 1 d . . . . .
N2 N 0.35709(15) 1.00179(12) 0.22634(10) 0.0390(6) Uani 1 1 d . . . . .
C1 C 0.33726(16) 0.84315(13) 0.19556(11) 0.0302(5) Uani 1 1 d . . . . .
H1A H 0.326310 0.850495 0.160760 0.036 Uiso 1 1 calc R U . . .
C2 C 0.31951(16) 0.89020(14) 0.22623(11) 0.0343(6) Uani 1 1 d . . . . .
C3 C 0.33404(18) 0.87830(15) 0.27738(12) 0.0385(6) Uani 1 1 d . . . . .
H3A H 0.322712 0.910237 0.299041 0.046 Uiso 1 1 calc R U . . .
C4 C 0.36477(19) 0.82028(15) 0.29637(11) 0.0386(6) Uani 1 1 d . . . . .
H4A H 0.373102 0.812281 0.330969 0.046 Uiso 1 1 calc R U . . .
C5 C 0.38365(17) 0.77350(14) 0.26553(11) 0.0339(6) Uani 1 1 d . . . . .
H5A H 0.405093 0.733870 0.279073 0.041 Uiso 1 1 calc R U . . .
C6 C 0.37110(16) 0.78473(13) 0.21470(10) 0.0285(5) Uani 1 1 d . . . . .
C7 C 0.39948(18) 0.73750(13) 0.18106(10) 0.0326(6) Uani 1 1 d . . . . .
H7A H 0.354631 0.732293 0.150401 0.039 Uiso 1 1 calc R U . . .
H7B H 0.449295 0.754575 0.171339 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3449(2) 0.63760(16) 0.19824(17) 0.0542(9) Uani 1 1 d . . . . .
H8A H 0.359447 0.596184 0.213884 0.081 Uiso 1 1 calc R U . . .
H8B H 0.305234 0.659043 0.214116 0.081 Uiso 1 1 calc R U . . .
H8C H 0.319244 0.631793 0.162769 0.081 Uiso 1 1 calc R U . . .
C9 C 0.48377(18) 0.64292(13) 0.18487(12) 0.0372(6) Uani 1 1 d . . . . .
H9A H 0.466596 0.642035 0.148092 0.045 Uiso 1 1 calc R U . . .
H9B H 0.488204 0.598594 0.196865 0.045 Uiso 1 1 calc R U . . .
C10 C 0.56844(18) 0.67458(12) 0.20097(11) 0.0329(6) Uani 1 1 d . . . . .
C11 C 0.60479(19) 0.70465(13) 0.16660(11) 0.0356(6) Uani 1 1 d . . . . .
H11A H 0.575453 0.705898 0.132637 0.043 Uiso 1 1 calc R U . . .
C12 C 0.68260(19) 0.73271(13) 0.18082(11) 0.0349(6) Uani 1 1 d . . . . .
H12A H 0.705827 0.753409 0.156750 0.042 Uiso 1 1 calc R U . . .
C13 C 0.72714(18) 0.73075(13) 0.23035(11) 0.0328(6) Uani 1 1 d . . . . .
C14 C 0.69059(18) 0.70182(14) 0.26513(10) 0.0339(6) Uani 1 1 d . . . . .
H14A H 0.719824 0.700819 0.299119 0.041 Uiso 1 1 calc R U . . .
C15 C 0.61217(18) 0.67448(13) 0.25075(11) 0.0327(6) Uani 1 1 d . . . . .
H15A H 0.587843 0.655438 0.275036 0.039 Uiso 1 1 calc R U . . .
C16 C 0.81484(19) 0.75676(15) 0.24412(12) 0.0387(6) Uani 1 1 d . . . . .
H16A H 0.855361 0.721356 0.248519 0.046 Uiso 1 1 calc R U . . .
H16B H 0.824254 0.784037 0.216882 0.046 Uiso 1 1 calc R U . . .
C17 C 0.91396(17) 0.80980(14) 0.30528(12) 0.0368(6) Uani 1 1 d . . . . .
H17A H 0.931602 0.833860 0.278827 0.044 Uiso 1 1 calc R U . . .
H17B H 0.948827 0.771169 0.312439 0.044 Uiso 1 1 calc R U . . .
C18 C 0.92609(17) 0.84961(14) 0.35131(11) 0.0363(6) Uani 1 1 d . . . . .
H18A H 0.896360 0.830189 0.374756 0.044 Uiso 1 1 calc R U . . .
H18B H 0.986307 0.851901 0.367907 0.044 Uiso 1 1 calc R U . . .
C19 C 0.91044(17) 0.95297(15) 0.37997(10) 0.0339(6) Uani 1 1 d . . . . .
H19A H 0.971275 0.955370 0.394902 0.041 Uiso 1 1 calc R U . . .
H19B H 0.882459 0.937097 0.405527 0.041 Uiso 1 1 calc R U . . .
C20 C 0.87742(17) 1.01708(14) 0.36246(10) 0.0336(6) Uani 1 1 d . . . . .
H20A H 0.887459 1.047124 0.390710 0.040 Uiso 1 1 calc R U . . .
H20B H 0.905985 1.033293 0.337287 0.040 Uiso 1 1 calc R U . . .
C21 C 0.75166(18) 1.07048(13) 0.32411(11) 0.0354(6) Uani 1 1 d . . . . .
H21A H 0.784544 1.092773 0.303688 0.042 Uiso 1 1 calc R U . . .
H21B H 0.748557 1.097835 0.352662 0.042 Uiso 1 1 calc R U . . .
C22 C 0.66511(17) 1.05613(12) 0.29343(11) 0.0319(6) Uani 1 1 d . . . . .
C23 C 0.64620(19) 1.06292(13) 0.24209(11) 0.0357(6) Uani 1 1 d . . . . .
H23A H 0.686849 1.080124 0.226533 0.043 Uiso 1 1 calc R U . . .
C24 C 0.56918(19) 1.04503(14) 0.21335(11) 0.0357(6) Uani 1 1 d . . . . .
H24A H 0.557449 1.050258 0.178291 0.043 Uiso 1 1 calc R U . . .
C25 C 0.50845(18) 1.01944(13) 0.23504(11) 0.0326(6) Uani 1 1 d . . . . .
C26 C 0.52684(19) 1.01360(15) 0.28660(11) 0.0372(6) Uani 1 1 d . . . . .
H26A H 0.486016 0.996773 0.302197 0.045 Uiso 1 1 calc R U . . .
C27 C 0.60372(19) 1.03198(14) 0.31533(11) 0.0364(6) Uani 1 1 d . . . . .
H27A H 0.614886 1.028105 0.350482 0.044 Uiso 1 1 calc R U . . .
C28 C 0.42700(19) 0.99492(14) 0.20295(11) 0.0370(6) Uani 1 1 d . . . . .
H28A H 0.414220 1.018174 0.170982 0.044 Uiso 1 1 calc R U . . .
H28B H 0.433648 0.949597 0.195582 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3262(2) 1.06667(16) 0.22128(18) 0.0627(11) Uani 1 1 d . . . . .
H29A H 0.279224 1.070698 0.237142 0.094 Uiso 1 1 calc R U . . .
H29B H 0.371116 1.095559 0.237352 0.094 Uiso 1 1 calc R U . . .
H29C H 0.307528 1.077413 0.185938 0.094 Uiso 1 1 calc R U . . .
C30 C 0.29122(17) 0.95532(14) 0.20676(13) 0.0398(7) Uani 1 1 d . . . . .
H30A H 0.278606 0.955233 0.169966 0.048 Uiso 1 1 calc R U . . .
H30B H 0.239582 0.966992 0.217053 0.048 Uiso 1 1 calc R U . . .
N3 N 0.66423(13) 0.85386(10) 0.34591(8) 0.0254(4) Uani 1 1 d . . . . .
N4 N 0.65064(12) 0.87642(10) 0.26683(8) 0.0233(4) Uani 1 1 d . . . . .
C31 C 0.69777(15) 0.88044(12) 0.31225(9) 0.0236(5) Uani 1 1 d . . . . .
H31A H 0.750890 0.900562 0.320034 0.028 Uiso 1 1 calc R U . . .
C32 C 0.58180(19) 0.82722(18) 0.32228(10) 0.0422(7) Uani 1 1 d . . . . .
H32A H 0.537092 0.847558 0.335220 0.051 Uiso 1 1 calc R U . . .
H32B H 0.580501 0.780949 0.327814 0.051 Uiso 1 1 calc R U . . .
C33 C 0.57216(16) 0.84242(13) 0.26713(9) 0.0275(5) Uani 1 1 d . . . . .
H33A H 0.566921 0.803236 0.246982 0.033 Uiso 1 1 calc R U . . .
H33B H 0.522733 0.869577 0.254281 0.033 Uiso 1 1 calc R U . . .
C34 C 0.69355(14) 0.85657(13) 0.39918(9) 0.0252(5) Uani 1 1 d . . . . .
C35 C 0.68914(15) 0.80183(13) 0.42583(9) 0.0272(5) Uani 1 1 d . . . . .
H35A H 0.672424 0.763060 0.408982 0.033 Uiso 1 1 calc R U . . .
C36 C 0.70946(16) 0.80398(14) 0.47777(10) 0.0301(5) Uani 1 1 d . . . . .
C37 C 0.73577(16) 0.86172(14) 0.50055(10) 0.0312(6) Uani 1 1 d . . . . .
H37A H 0.752240 0.863099 0.535824 0.037 Uiso 1 1 calc R U . . .
C38 C 0.73915(16) 0.91761(14) 0.47420(10) 0.0300(5) Uani 1 1 d . . . . .
C39 C 0.71787(15) 0.91446(13) 0.42208(9) 0.0268(5) Uani 1 1 d . . . . .
H39A H 0.720030 0.951297 0.402723 0.032 Uiso 1 1 calc R U . . .
C40 C 0.70051(18) 0.74565(15) 0.50947(11) 0.0361(6) Uani 1 1 d . . . . .
C41 C 0.6554(3) 0.6910(2) 0.47810(15) 0.0641(11) Uani 1 1 d . . . . .
H41A H 0.685907 0.679245 0.453038 0.096 Uiso 1 1 calc R U . . .
H41B H 0.652886 0.654568 0.499587 0.096 Uiso 1 1 calc R U . . .
H41C H 0.598586 0.704213 0.461521 0.096 Uiso 1 1 calc R U . . .
C42 C 0.6528(3) 0.7639(2) 0.54854(19) 0.0736(14) Uani 1 1 d . . . . .
H42A H 0.681599 0.798982 0.568740 0.110 Uiso 1 1 calc R U . . .
H42B H 0.595918 0.777041 0.531916 0.110 Uiso 1 1 calc R U . . .
H42C H 0.650218 0.727396 0.569983 0.110 Uiso 1 1 calc R U . . .
C43 C 0.7873(2) 0.7211(2) 0.53573(14) 0.0554(9) Uani 1 1 d . . . . .
H43A H 0.818165 0.709291 0.510850 0.083 Uiso 1 1 calc R U . . .
H43B H 0.817909 0.754281 0.557333 0.083 Uiso 1 1 calc R U . . .
H43C H 0.781404 0.683870 0.555797 0.083 Uiso 1 1 calc R U . . .
C44 C 0.76032(17) 0.98077(14) 0.50184(10) 0.0335(6) Uani 1 1 d . . . . .
C45 C 0.7046(2) 0.99001(19) 0.53849(15) 0.0543(9) Uani 1 1 d . . . . .
H45A H 0.645777 0.989508 0.520335 0.082 Uiso 1 1 calc R U . . .
H45B H 0.714838 0.955680 0.563015 0.082 Uiso 1 1 calc R U . . .
H45C H 0.717672 1.030739 0.555540 0.082 Uiso 1 1 calc R U . . .
C46 C 0.8514(2) 0.98171(19) 0.53089(17) 0.0578(10) Uani 1 1 d . . . . .
H46A H 0.862132 0.945409 0.553566 0.087 Uiso 1 1 calc R U . . .
H46B H 0.887878 0.979279 0.507680 0.087 Uiso 1 1 calc R U . . .
H46C H 0.862655 1.021062 0.550088 0.087 Uiso 1 1 calc R U . . .
C47 C 0.7449(3) 1.03804(17) 0.46658(14) 0.0564(9) Uani 1 1 d . . . . .
H47A H 0.686510 1.038051 0.447619 0.085 Uiso 1 1 calc R U . . .
H47B H 0.756587 1.077180 0.486012 0.085 Uiso 1 1 calc R U . . .
H47C H 0.781810 1.035397 0.443605 0.085 Uiso 1 1 calc R U . . .
C48 C 0.67061(15) 0.89644(11) 0.22194(9) 0.0224(5) Uani 1 1 d . . . . .
C49 C 0.74597(15) 0.92712(12) 0.22299(9) 0.0246(5) Uani 1 1 d . . . . .
H49A H 0.784824 0.934774 0.253772 0.029 Uiso 1 1 calc R U . . .
C50 C 0.76381(15) 0.94646(12) 0.17857(9) 0.0261(5) Uani 1 1 d . . . . .
C51 C 0.70559(16) 0.93361(12) 0.13390(9) 0.0276(5) Uani 1 1 d . . . . .
H51A H 0.717923 0.946320 0.103506 0.033 Uiso 1 1 calc R U . . .
C52 C 0.63020(16) 0.90284(11) 0.13242(9) 0.0252(5) Uani 1 1 d . . . . .
C53 C 0.61270(15) 0.88495(11) 0.17742(9) 0.0235(5) Uani 1 1 d . . . . .
H53A H 0.561125 0.864891 0.177595 0.028 Uiso 1 1 calc R U . . .
C54 C 0.84559(17) 0.98021(14) 0.17639(10) 0.0320(6) Uani 1 1 d . . . . .
C55 C 0.89601(18) 0.99958(16) 0.22828(11) 0.0375(6) Uani 1 1 d . . . . .
H55A H 0.862533 1.028321 0.243506 0.056 Uiso 1 1 calc R U . . .
H55B H 0.910278 0.961730 0.249057 0.056 Uiso 1 1 calc R U . . .
H55C H 0.947426 1.021046 0.225422 0.056 Uiso 1 1 calc R U . . .
C56 C 0.8257(2) 1.04116(16) 0.14505(11) 0.0429(7) Uani 1 1 d . . . . .
H56A H 0.791780 1.069497 0.160327 0.064 Uiso 1 1 calc R U . . .
H56B H 0.877937 1.062423 0.143618 0.064 Uiso 1 1 calc R U . . .
H56C H 0.794611 1.030255 0.111302 0.064 Uiso 1 1 calc R U . . .
C57 C 0.8984(2) 0.93546(19) 0.15308(15) 0.0523(9) Uani 1 1 d . . . . .
H57A H 0.866642 0.922852 0.119896 0.078 Uiso 1 1 calc R U . . .
H57B H 0.949828 0.957063 0.150382 0.078 Uiso 1 1 calc R U . . .
H57C H 0.912680 0.897747 0.174017 0.078 Uiso 1 1 calc R U . . .
C58 C 0.57004(17) 0.88933(13) 0.08192(9) 0.0304(6) Uani 1 1 d . . . . .
C59 C 0.5463(2) 0.95192(15) 0.05376(11) 0.0419(7) Uani 1 1 d . . . . .
H59A H 0.597148 0.973541 0.050048 0.063 Uiso 1 1 calc R U . . .
H59B H 0.510343 0.943104 0.020829 0.063 Uiso 1 1 calc R U . . .
H59C H 0.516347 0.979021 0.072459 0.063 Uiso 1 1 calc R U . . .
C60 C 0.6148(2) 0.84598(16) 0.05179(10) 0.0400(7) Uani 1 1 d . . . . .
H60A H 0.666438 0.866371 0.048163 0.060 Uiso 1 1 calc R U . . .
H60B H 0.628179 0.805509 0.069184 0.060 Uiso 1 1 calc R U . . .
H60C H 0.578111 0.838457 0.018828 0.060 Uiso 1 1 calc R U . . .
C61 C 0.48969(19) 0.85671(16) 0.08715(11) 0.0401(7) Uani 1 1 d . . . . .
H61A H 0.453477 0.849116 0.054078 0.060 Uiso 1 1 calc R U . . .
H61B H 0.503525 0.816225 0.104463 0.060 Uiso 1 1 calc R U . . .
H61C H 0.460549 0.883887 0.106276 0.060 Uiso 1 1 calc R U . . .
B1 B 0.19929(17) 0.74750(14) 0.41074(10) 0.0244(5) Uani 1 1 d . . . . .
F1 F 0.2661(7) 0.5108(6) 0.5071(4) 0.100(3) Uani 0.551(6) 1 d . U P A 1
F2 F 0.1495(6) 0.5098(4) 0.4580(4) 0.079(2) Uani 0.551(6) 1 d . U P A 1
F3 F 0.2434(7) 0.4551(4) 0.4399(3) 0.079(2) Uani 0.551(6) 1 d . U P A 1
F1' F 0.2729(7) 0.4592(5) 0.4585(5) 0.083(3) Uani 0.449(6) 1 d . U P A 2
F2' F 0.1508(8) 0.4964(7) 0.4404(5) 0.097(3) Uani 0.449(6) 1 d . U P A 2
F3' F 0.2377(9) 0.5217(6) 0.5061(5) 0.082(3) Uani 0.449(6) 1 d . U P A 2
F4 F 0.4875(3) 0.5780(3) 0.3980(2) 0.0713(16) Uani 0.551(6) 1 d . U P A 1
F5 F 0.4106(4) 0.5656(4) 0.3283(3) 0.095(2) Uani 0.551(6) 1 d . U P A 1
F6 F 0.4520(6) 0.6586(4) 0.3540(4) 0.078(2) Uani 0.551(6) 1 d . U P A 1
F4' F 0.4595(6) 0.5545(4) 0.3692(5) 0.094(2) Uani 0.449(6) 1 d . U P A 2
F5' F 0.3912(4) 0.6097(5) 0.3114(2) 0.0775(19) Uani 0.449(6) 1 d . U P A 2
F6' F 0.4697(7) 0.6541(6) 0.3700(4) 0.083(3) Uani 0.449(6) 1 d . U P A 2
F7 F 0.00309(15) 0.90374(9) 0.49557(8) 0.0554(5) Uani 1 1 d . . . . .
F8 F 0.08426(12) 0.85208(10) 0.55282(7) 0.0494(5) Uani 1 1 d . . . . .
F9 F -0.04677(13) 0.83496(10) 0.53858(8) 0.0543(5) Uani 1 1 d . . . . .
F10 F -0.17338(14) 0.68642(16) 0.40701(13) 0.0973(12) Uani 1 1 d . . . . .
F11 F -0.0861(2) 0.60984(14) 0.42044(15) 0.1286(18) Uani 1 1 d . . . . .
F12 F -0.11024(15) 0.65967(13) 0.35414(9) 0.0691(7) Uani 1 1 d . . . . .
F13 F 0.42524(14) 0.92520(12) 0.41061(10) 0.0663(6) Uani 1 1 d . . . . .
F14 F 0.51362(15) 0.85187(15) 0.42958(12) 0.0822(8) Uani 1 1 d . . . . .
F15 F 0.5086(2) 0.92542(19) 0.48164(11) 0.1078(13) Uani 1 1 d . . . . .
F16 F 0.4379(5) 0.8118(5) 0.61672(19) 0.109(3) Uani 0.551(6) 1 d . U P A 1
F17 F 0.3071(5) 0.8124(5) 0.6057(2) 0.100(2) Uani 0.551(6) 1 d . U P A 1
F18 F 0.3664(7) 0.7296(4) 0.6018(3) 0.104(3) Uani 0.551(6) 1 d . U P A 1
F16' F 0.4508(5) 0.7611(6) 0.6081(3) 0.101(2) Uani 0.449(6) 1 d . U P A 2
F17' F 0.3260(6) 0.7329(6) 0.5979(3) 0.083(2) Uani 0.449(6) 1 d . U P A 2
F18' F 0.3600(8) 0.8309(4) 0.6145(2) 0.092(2) Uani 0.449(6) 1 d . U P A 2
F19 F 0.03821(18) 0.70834(15) 0.21843(10) 0.0839(8) Uani 1 1 d . . . . .
F20 F 0.16185(19) 0.70781(14) 0.21360(9) 0.0814(8) Uani 1 1 d . . . . .
F21 F 0.0843(3) 0.78241(13) 0.17917(9) 0.1147(15) Uani 1 1 d . . . . .
F22 F 0.11014(14) 0.97818(9) 0.26550(7) 0.0520(5) Uani 1 1 d . . . . .
F23 F 0.20340(12) 0.97941(9) 0.33363(9) 0.0560(5) Uani 1 1 d . . . . .
F24 F 0.07409(14) 0.97303(9) 0.33421(9) 0.0547(5) Uani 1 1 d . . . . .
C62 C 0.23727(15) 0.67605(12) 0.40735(9) 0.0253(5) Uani 1 1 d . . . . .
C63 C 0.21480(16) 0.62294(13) 0.43100(9) 0.0285(5) Uani 1 1 d . . . . .
H63A H 0.169635 0.626091 0.446769 0.034 Uiso 1 1 calc R U . . .
C64 C 0.25635(18) 0.56550(13) 0.43226(10) 0.0322(6) Uani 1 1 d . . . . .
C65 C 0.32320(17) 0.55879(13) 0.41019(10) 0.0319(6) Uani 1 1 d . . . . .
H65A H 0.351644 0.519504 0.411116 0.038 Uiso 1 1 calc R U . . .
C66 C 0.34727(16) 0.61121(14) 0.38672(10) 0.0309(6) Uani 1 1 d . . . . .
C67 C 0.30521(16) 0.66836(13) 0.38497(9) 0.0276(5) Uani 1 1 d . . . . .
H67A H 0.322599 0.703275 0.368263 0.033 Uiso 1 1 calc R U . . .
C68 C 0.2303(2) 0.51015(16) 0.45911(14) 0.0474(8) Uani 1 1 d . . . . .
C69 C 0.4204(2) 0.60527(16) 0.36336(14) 0.0448(7) Uani 1 1 d . . . . .
C70 C 0.11274(15) 0.74779(12) 0.43065(9) 0.0251(5) Uani 1 1 d . . . . .
C71 C 0.09891(16) 0.79263(12) 0.46489(9) 0.0254(5) Uani 1 1 d . . . . .
H71A H 0.142290 0.821675 0.478684 0.031 Uiso 1 1 calc R U . . .
C72 C 0.02361(16) 0.79630(12) 0.47957(9) 0.0269(5) Uani 1 1 d . . . . .
C73 C -0.04192(16) 0.75568(13) 0.45993(10) 0.0283(5) Uani 1 1 d . . . . .
H73A H -0.093139 0.757997 0.469977 0.034 Uiso 1 1 calc R U . . .
C74 C -0.03033(16) 0.71139(13) 0.42502(10) 0.0285(5) Uani 1 1 d . . . . .
C75 C 0.04538(16) 0.70784(12) 0.41062(9) 0.0265(5) Uani 1 1 d . . . . .
H75A H 0.051270 0.677325 0.386461 0.032 Uiso 1 1 calc R U . . .
C76 C 0.01465(18) 0.84621(14) 0.51625(10) 0.0324(6) Uani 1 1 d . . . . .
C77 C -0.10030(18) 0.66619(15) 0.40304(11) 0.0371(6) Uani 1 1 d . . . . .
C78 C 0.27574(15) 0.78384(12) 0.45008(9) 0.0265(5) Uani 1 1 d . . . . .
C79 C 0.33235(16) 0.82338(13) 0.43486(10) 0.0302(5) Uani 1 1 d . . . . .
H79A H 0.323635 0.833180 0.400524 0.036 Uiso 1 1 calc R U . . .
C80 C 0.40152(17) 0.84923(15) 0.46816(11) 0.0366(6) Uani 1 1 d . . . . .
C81 C 0.41580(17) 0.83669(16) 0.51859(11) 0.0401(7) Uani 1 1 d . . . . .
H81A H 0.462396 0.854639 0.541464 0.048 Uiso 1 1 calc R U . . .
C82 C 0.36072(18) 0.79752(16) 0.53475(11) 0.0390(7) Uani 1 1 d . . . . .
C83 C 0.29234(17) 0.77071(14) 0.50131(10) 0.0322(6) Uani 1 1 d . . . . .
H83A H 0.256247 0.742994 0.513420 0.039 Uiso 1 1 calc R U . . .
C84 C 0.46231(19) 0.8880(2) 0.44857(14) 0.0496(8) Uani 1 1 d . . . . .
C85 C 0.3725(3) 0.7848(2) 0.58942(13) 0.0582(10) Uani 1 1 d . . . . .
C86 C 0.17344(14) 0.78355(12) 0.35689(9) 0.0242(5) Uani 1 1 d . . . . .
C87 C 0.15289(16) 0.75196(13) 0.31137(10) 0.0279(5) Uani 1 1 d . . . . .
H87A H 0.158120 0.707171 0.310898 0.033 Uiso 1 1 calc R U . . .
C88 C 0.12484(17) 0.78422(14) 0.26647(10) 0.0322(6) Uani 1 1 d . . . . .
C89 C 0.11678(16) 0.84937(13) 0.26504(10) 0.0301(5) Uani 1 1 d . . . . .
H89A H 0.098148 0.871207 0.234408 0.036 Uiso 1 1 calc R U . . .
C90 C 0.13689(15) 0.88189(12) 0.31002(10) 0.0272(5) Uani 1 1 d . . . . .
C91 C 0.16351(14) 0.84977(12) 0.35482(9) 0.0253(5) Uani 1 1 d . . . . .
H91A H 0.175357 0.873242 0.384958 0.030 Uiso 1 1 calc R U . . .
C92 C 0.1017(2) 0.74726(15) 0.21906(11) 0.0451(8) Uani 1 1 d . . . . .
C93 C 0.13146(17) 0.95267(13) 0.31094(11) 0.0317(6) Uani 1 1 d . . . . .
C94 C 0.4870(5) 0.5883(4) 0.5371(3) 0.121(2) Uani 1 1 d . U . . .
Cl1 Cl 0.57665(10) 0.60378(6) 0.59521(6) 0.0620(4) Uani 0.698(2) 1 d . U P B 1
Cl2 Cl 0.43537(14) 0.64630(12) 0.51738(8) 0.1019(8) Uani 0.698(2) 1 d . U P B 1
Cl1' Cl 0.5251(2) 0.53769(17) 0.49943(12) 0.0631(10) Uani 0.302(2) 1 d . U P B
2
Cl2' Cl 0.4510(5) 0.5225(3) 0.5361(3) 0.137(2) Uani 0.302(2) 1 d . U P B 2
O4 O 0.4098(13) 1.0830(9) 0.3679(7) 0.211(7) Uiso 0.5 1 d . . P . .
H4 H 0.508166 1.076958 0.395428 0.316 Uiso 0.5 1 d R U P . .
C95 C 0.3541(15) 1.0391(11) 0.3334(9) 0.174(8) Uiso 0.5 1 d . . P . .
H95A H 0.306041 1.028245 0.346882 0.261 Uiso 0.5 1 calc R U P . .
H95B H 0.384973 1.000532 0.329490 0.261 Uiso 0.5 1 calc R U P . .
H95C H 0.334516 1.059649 0.300937 0.261 Uiso 0.5 1 calc R U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C17 O1 C16 110.5(2) . . ?
C18 O2 C19 112.2(2) . . ?
C20 O3 C21 112.6(2) . . ?
C8 N1 C7 110.2(2) . . ?
C8 N1 C9 111.2(2) . . ?
C7 N1 C9 112.2(2) . . ?
C28 N2 C29 110.2(3) . . ?
C28 N2 C30 111.2(2) . . ?
C29 N2 C30 112.5(2) . . ?
C2 C1 C6 121.5(3) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 C30 121.8(3) . . ?
C3 C2 C30 119.2(3) . . ?
C4 C3 C2 120.2(3) . . ?
C3 C4 C5 120.8(3) . . ?
C4 C5 C6 119.9(3) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 121.1(2) . . ?
C1 C6 C7 120.0(2) . . ?
N1 C7 C6 113.2(2) . . ?
N1 C9 C10 112.0(2) . . ?
C11 C10 C15 118.1(3) . . ?
C11 C10 C9 121.0(3) . . ?
C15 C10 C9 120.9(3) . . ?
C12 C11 C10 121.4(3) . . ?
C11 C12 C13 120.2(3) . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 C16 122.1(3) . . ?
C12 C13 C16 119.1(3) . . ?
C15 C14 C13 120.7(3) . . ?
C14 C15 C10 120.7(3) . . ?
O1 C16 C13 110.8(2) . . ?
O1 C17 C18 109.6(2) . . ?
O2 C18 C17 109.5(2) . . ?
O2 C19 C20 108.3(2) . . ?
O3 C20 C19 107.9(2) . . ?
O3 C21 C22 107.3(2) . . ?
C23 C22 C27 118.3(3) . . ?
C23 C22 C21 120.6(3) . . ?
C27 C22 C21 121.0(3) . . ?
C24 C23 C22 120.9(3) . . ?
C23 C24 C25 120.9(3) . . ?
C24 C25 C26 118.2(3) . . ?
C24 C25 C28 120.5(3) . . ?
C26 C25 C28 121.2(3) . . ?
C27 C26 C25 120.8(3) . . ?
C26 C27 C22 120.8(3) . . ?
N2 C28 C25 112.9(2) . . ?
N2 C30 C2 109.8(2) . . ?
C31 N3 C34 127.8(2) . . ?
C31 N3 C32 110.2(2) . . ?
C34 N3 C32 121.3(2) . . ?
C31 N4 C48 127.6(2) . . ?
C31 N4 C33 110.1(2) . . ?
C48 N4 C33 122.2(2) . . ?
N4 C31 N3 113.5(2) . . ?
N3 C32 C33 103.3(2) . . ?
N4 C33 C32 102.9(2) . . ?
C35 C34 C39 122.5(2) . . ?
C35 C34 N3 117.8(2) . . ?
C39 C34 N3 119.5(2) . . ?
C34 C35 C36 119.5(3) . . ?
C37 C36 C35 117.8(3) . . ?
C37 C36 C40 120.2(2) . . ?
C35 C36 C40 121.9(3) . . ?
C36 C37 C38 123.4(2) . . ?
C37 C38 C39 117.8(3) . . ?
C37 C38 C44 120.4(2) . . ?
C39 C38 C44 121.7(3) . . ?
C34 C39 C38 119.0(2) . . ?
C42 C40 C41 109.3(3) . . ?
C42 C40 C43 109.2(3) . . ?
C41 C40 C43 106.7(3) . . ?
C42 C40 C36 109.7(3) . . ?
C41 C40 C36 112.3(2) . . ?
C43 C40 C36 109.7(2) . . ?
C46 C44 C47 108.6(3) . . ?
C46 C44 C45 108.5(3) . . ?
C47 C44 C45 106.6(3) . . ?
C46 C44 C38 110.7(2) . . ?
C47 C44 C38 112.5(2) . . ?
C45 C44 C38 109.9(3) . . ?
C53 C48 C49 121.3(2) . . ?
C53 C48 N4 118.1(2) . . ?
C49 C48 N4 120.6(2) . . ?
C50 C49 C48 119.4(2) . . ?
C49 C50 C51 118.7(2) . . ?
C49 C50 C54 122.8(2) . . ?
C51 C50 C54 118.5(2) . . ?
C52 C51 C50 122.3(2) . . ?
C51 C52 C53 118.1(2) . . ?
C51 C52 C58 119.4(2) . . ?
C53 C52 C58 122.5(2) . . ?
C48 C53 C52 120.1(2) . . ?
C57 C54 C55 108.9(3) . . ?
C57 C54 C50 108.8(2) . . ?
C55 C54 C50 111.8(2) . . ?
C57 C54 C56 110.2(3) . . ?
C55 C54 C56 107.4(2) . . ?
C50 C54 C56 109.7(2) . . ?
C61 C58 C52 112.5(2) . . ?
C61 C58 C59 108.3(2) . . ?
C52 C58 C59 109.5(2) . . ?
C61 C58 C60 108.7(2) . . ?
C52 C58 C60 108.4(2) . . ?
C59 C58 C60 109.5(2) . . ?
C86 B1 C62 113.2(2) . . ?
C86 B1 C70 104.17(19) . . ?
C62 B1 C70 113.2(2) . . ?
C86 B1 C78 112.2(2) . . ?
C62 B1 C78 102.95(19) . . ?
C70 B1 C78 111.3(2) . . ?
C63 C62 C67 116.2(2) . . ?
C63 C62 B1 124.4(2) . . ?
C67 C62 B1 118.9(2) . . ?
C64 C63 C62 122.1(2) . . ?
C65 C64 C63 121.1(3) . . ?
C65 C64 C68 119.3(3) . . ?
C63 C64 C68 119.7(3) . . ?
C66 C65 C64 118.0(2) . . ?
C65 C66 C67 121.0(2) . . ?
C65 C66 C69 118.9(3) . . ?
C67 C66 C69 120.2(3) . . ?
C66 C67 C62 121.8(2) . . ?
F1' C68 F3' 104.3(8) . . ?
F3 C68 F1 109.8(7) . . ?
F1' C68 F2' 107.7(9) . . ?
F3' C68 F2' 106.4(9) . . ?
F3 C68 F2 104.3(6) . . ?
F1 C68 F2 103.3(7) . . ?
F1' C68 C64 115.1(6) . . ?
F3' C68 C64 112.3(7) . . ?
F3 C68 C64 113.2(5) . . ?
F1 C68 C64 112.2(7) . . ?
F2' C68 C64 110.5(6) . . ?
F2 C68 C64 113.3(5) . . ?
F5 C69 F6 114.1(6) . . ?
F4' C69 F6' 112.4(8) . . ?
F4' C69 F5' 103.3(7) . . ?
F6' C69 F5' 98.2(6) . . ?
F5 C69 F4 101.0(5) . . ?
F6 C69 F4 101.8(5) . . ?
F4' C69 C66 117.4(4) . . ?
F5 C69 C66 114.6(4) . . ?
F6 C69 C66 114.6(5) . . ?
F6' C69 C66 114.3(6) . . ?
F5' C69 C66 108.6(4) . . ?
F4 C69 C66 108.8(3) . . ?
C71 C70 C75 115.9(2) . . ?
C71 C70 B1 121.6(2) . . ?
C75 C70 B1 122.2(2) . . ?
C72 C71 C70 122.3(2) . . ?
C73 C72 C71 121.0(2) . . ?
C73 C72 C76 120.7(2) . . ?
C71 C72 C76 118.3(2) . . ?
C72 C73 C74 117.8(2) . . ?
C73 C74 C75 120.9(2) . . ?
C73 C74 C77 119.2(2) . . ?
C75 C74 C77 119.9(2) . . ?
C74 C75 C70 122.1(2) . . ?
F9 C76 F7 108.4(2) . . ?
F9 C76 F8 105.9(2) . . ?
F7 C76 F8 104.4(2) . . ?
F9 C76 C72 113.6(2) . . ?
F7 C76 C72 112.1(2) . . ?
F8 C76 C72 111.9(2) . . ?
F11 C77 F10 111.1(4) . . ?
F11 C77 F12 104.7(3) . . ?
F10 C77 F12 103.1(3) . . ?
F11 C77 C74 112.4(3) . . ?
F10 C77 C74 112.9(3) . . ?
F12 C77 C74 111.9(3) . . ?
C79 C78 C83 116.1(2) . . ?
C79 C78 B1 122.8(2) . . ?
C83 C78 B1 120.7(2) . . ?
C78 C79 C80 122.4(3) . . ?
C81 C80 C79 120.5(3) . . ?
C81 C80 C84 120.2(3) . . ?
C79 C80 C84 119.2(3) . . ?
C82 C81 C80 118.3(3) . . ?
C81 C82 C83 121.1(3) . . ?
C81 C82 C85 119.8(3) . . ?
C83 C82 C85 119.0(3) . . ?
C82 C83 C78 121.4(3) . . ?
F15 C84 F14 107.6(3) . . ?
F15 C84 F13 106.0(4) . . ?
F14 C84 F13 103.8(3) . . ?
F15 C84 C80 114.0(3) . . ?
F14 C84 C80 111.9(3) . . ?
F13 C84 C80 112.8(3) . . ?
F18 C85 F16 111.5(6) . . ?
F18' C85 F16' 110.0(7) . . ?
F18' C85 F17' 110.7(8) . . ?
F16' C85 F17' 99.0(7) . . ?
F18 C85 F17 100.8(7) . . ?
F16 C85 F17 103.2(6) . . ?
F18 C85 C82 116.9(6) . . ?
F18' C85 C82 115.1(5) . . ?
F16 C85 C82 113.6(4) . . ?
F16' C85 C82 109.3(4) . . ?
F17' C85 C82 111.6(5) . . ?
F17 C85 C82 109.1(4) . . ?
C87 C86 C91 115.9(2) . . ?
C87 C86 B1 123.7(2) . . ?
C91 C86 B1 120.1(2) . . ?
C86 C87 C88 122.0(2) . . ?
C89 C88 C87 121.3(3) . . ?
C89 C88 C92 119.4(3) . . ?
C87 C88 C92 119.2(3) . . ?
C88 C89 C90 117.7(2) . . ?
C91 C90 C89 121.0(2) . . ?
C91 C90 C93 118.6(2) . . ?
C89 C90 C93 120.3(2) . . ?
C90 C91 C86 122.0(2) . . ?
F21 C92 F20 106.2(3) . . ?
F21 C92 F19 109.1(3) . . ?
F20 C92 F19 102.5(3) . . ?
F21 C92 C88 113.9(3) . . ?
F20 C92 C88 112.6(3) . . ?
F19 C92 C88 111.8(3) . . ?
F23 C93 F24 106.8(3) . . ?
F23 C93 F22 106.2(2) . . ?
F24 C93 F22 105.5(2) . . ?
F23 C93 C90 112.5(2) . . ?
F24 C93 C90 112.4(2) . . ?
F22 C93 C90 112.9(2) . . ?
Cl2' C94 Cl1' 67.3(5) . . ?
Cl2 C94 Cl1 114.4(4) . . ?
Cl2' Cl1' C94 169.1(5) 3_666 . ?
Cl2' Cl1' Cl2' 118.3(4) 3_666 . ?
C94 Cl1' Cl2' 50.9(4) . . ?
C94 Cl1' Cl1' 107.8(4) . 3_666 ?
C94 Cl2' Cl1' 123.5(7) . 3_666 ?
C94 Cl2' Cl1' 61.8(5) . . ?
Cl1' Cl2' Cl1' 61.7(4) 3_666 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C17 1.422(3) . ?
O1 C16 1.424(4) . ?
O2 C18 1.418(3) . ?
O2 C19 1.422(3) . ?
O3 C20 1.420(3) . ?
O3 C21 1.435(3) . ?
N1 C8 1.453(4) . ?
N1 C7 1.454(4) . ?
N1 C9 1.461(4) . ?
N2 C28 1.456(4) . ?
N2 C29 1.456(4) . ?
N2 C30 1.467(4) . ?
C1 C2 1.382(4) . ?
C1 C6 1.404(4) . ?
C2 C3 1.402(4) . ?
C2 C30 1.509(4) . ?
C3 C4 1.381(5) . ?
C4 C5 1.388(4) . ?
C5 C6 1.393(4) . ?
C6 C7 1.512(4) . ?
C9 C10 1.515(4) . ?
C10 C11 1.392(4) . ?
C10 C15 1.395(4) . ?
C11 C12 1.381(4) . ?
C12 C13 1.394(4) . ?
C13 C14 1.392(4) . ?
C13 C16 1.507(4) . ?
C14 C15 1.384(4) . ?
C17 C18 1.500(4) . ?
C19 C20 1.496(4) . ?
C21 C22 1.506(4) . ?
C22 C23 1.388(4) . ?
C22 C27 1.393(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.392(4) . ?
C25 C26 1.393(4) . ?
C25 C28 1.513(4) . ?
C26 C27 1.381(4) . ?
N3 C31 1.316(3) . ?
N3 C34 1.440(3) . ?
N3 C32 1.471(3) . ?
N4 C31 1.314(3) . ?
N4 C48 1.423(3) . ?
N4 C33 1.480(3) . ?
C32 C33 1.531(4) . ?
C34 C35 1.382(4) . ?
C34 C39 1.391(4) . ?
C35 C36 1.397(4) . ?
C36 C37 1.393(4) . ?
C36 C40 1.540(4) . ?
C37 C38 1.395(4) . ?
C38 C39 1.403(4) . ?
C38 C44 1.536(4) . ?
C40 C42 1.530(5) . ?
C40 C41 1.526(5) . ?
C40 C43 1.532(4) . ?
C44 C46 1.524(4) . ?
C44 C47 1.537(5) . ?
C44 C45 1.533(4) . ?
C48 C53 1.389(3) . ?
C48 C49 1.394(3) . ?
C49 C50 1.392(4) . ?
C50 C51 1.400(4) . ?
C50 C54 1.537(3) . ?
C51 C52 1.393(4) . ?
C52 C53 1.396(4) . ?
C52 C58 1.536(3) . ?
C54 C57 1.527(4) . ?
C54 C55 1.534(4) . ?
C54 C56 1.543(4) . ?
C58 C61 1.529(4) . ?
C58 C59 1.537(4) . ?
C58 C60 1.539(4) . ?
B1 C86 1.638(4) . ?
B1 C62 1.644(4) . ?
B1 C70 1.646(4) . ?
B1 C78 1.646(4) . ?
F1 C68 1.319(12) . ?
F2 C68 1.322(9) . ?
F3 C68 1.316(10) . ?
F1' C68 1.287(11) . ?
F2' C68 1.320(13) . ?
F3' C68 1.300(13) . ?
F4 C69 1.402(6) . ?
F5 C69 1.262(6) . ?
F6 C69 1.291(9) . ?
F4' C69 1.240(7) . ?
F5' C69 1.407(7) . ?
F6' C69 1.298(11) . ?
F7 C76 1.337(3) . ?
F8 C76 1.343(3) . ?
F9 C76 1.326(3) . ?
F10 C77 1.306(4) . ?
F11 C77 1.284(4) . ?
F12 C77 1.332(4) . ?
F13 C84 1.338(5) . ?
F14 C84 1.335(4) . ?
F15 C84 1.309(4) . ?
F16 C85 1.293(7) . ?
F17 C85 1.390(8) . ?
F18 C85 1.226(11) . ?
F16' C85 1.365(7) . ?
F17' C85 1.387(12) . ?
F18' C85 1.241(8) . ?
F19 C92 1.326(5) . ?
F20 C92 1.330(5) . ?
F21 C92 1.305(4) . ?
F22 C93 1.336(3) . ?
F23 C93 1.328(3) . ?
F24 C93 1.335(3) . ?
C62 C63 1.392(4) . ?
C62 C67 1.411(4) . ?
C63 C64 1.389(4) . ?
C64 C65 1.387(4) . ?
C64 C68 1.501(4) . ?
C65 C66 1.388(4) . ?
C66 C67 1.386(4) . ?
C66 C69 1.502(4) . ?
C70 C71 1.396(4) . ?
C70 C75 1.399(4) . ?
C71 C72 1.396(4) . ?
C72 C73 1.384(4) . ?
C72 C76 1.495(4) . ?
C73 C74 1.390(4) . ?
C74 C75 1.398(4) . ?
C74 C77 1.508(4) . ?
C78 C79 1.389(4) . ?
C78 C83 1.407(4) . ?
C79 C80 1.395(4) . ?
C80 C81 1.385(5) . ?
C80 C84 1.491(5) . ?
C81 C82 1.378(5) . ?
C82 C83 1.396(4) . ?
C82 C85 1.504(5) . ?
C86 C87 1.395(4) . ?
C86 C91 1.407(4) . ?
C87 C88 1.396(4) . ?
C88 C89 1.381(4) . ?
C88 C92 1.496(4) . ?
C89 C90 1.391(4) . ?
C90 C91 1.390(4) . ?
C90 C93 1.498(4) . ?
C94 Cl2' 1.508(10) . ?
C94 Cl2 1.517(9) . ?
C94 Cl1' 1.711(9) . ?
C94 Cl1 1.937(8) . ?
Cl1' Cl2' 1.709(9) 3_666 ?
Cl1' Cl2' 1.791(10) . ?
Cl1' Cl1' 1.797(8) 3_666 ?
O4 C95 1.48(3) . ?
