#------------------------------------------------------------------------------
#$Date: 2022-05-07 00:51:48 +0300 (Sat, 07 May 2022) $
#$Revision: 275148 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130065.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_7130065
loop_
_publ_author_name
'Singh, Anurag'
'Torres-Huerta, Aaron'
'Vanderlinden, Tom'
'Renier, Nathan'
'Martínez-Crespo, Luis'
'Tumanov, Nikolay'
'Wouters, Johan'
'Bartik, Kristin'
'Jabin, Ivan'
'Valkenier, Hennie'
_publ_section_title
;
 Calix[6]arenes with halogen bond donor groups as selective and efficient
 anion transporters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00847E
_journal_year                    2022
_chemical_formula_moiety
'C105 H108 F18 I3 N9 O6, 0.723(C H2 Cl2), 0.443(H2 O)'
_chemical_formula_sum            'C105.72 H109.11 Cl1.44 F18 I3 N9 O6.45'
_chemical_formula_weight         2382.62
_chemical_name_common
'5,11,17,23,29,35-hexa-t-butyl-37,39,41-trimethoxy-38,40,42-tris(2-(4-(3,5-bis(trifluoromethyl)phenyl)-5-iodo-1,2,3-triazolyl)ethoxy)calix(6)arenehydrate dichloromethane solvate'
_chemical_name_systematic
'1,1',1''-(((15,35,55,75,95,115-hexa-tert-butyl-32,72,112-trimethoxy-1,3,5,7,9,11(1,3)-hexabenzenacyclododecaphane-12,52,92-triyl)tris(oxy))tris(ethane-2,1-diyl))tris(4-(3,5-bis(trifluoromethyl)phenyl)-5-iodo-1H-1,2,3-triazole) hydrate dichloromethane solvate'
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-14 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   23.1570(3)
_cell_length_b                   23.1570(3)
_cell_length_c                   68.8908(12)
_cell_measurement_reflns_used    12016
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.0360
_cell_measurement_theta_min      3.3770
_cell_volume                     31993.1(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3712
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur Gemini Ultra R
;
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       81
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            39791
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.140
_diffrn_reflns_theta_max         67.140
_diffrn_reflns_theta_min         2.549
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.995
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             14442
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     780
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0724
_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)+(0.0547P)²+311.8214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1786
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5880
_reflns_number_total             6343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00847e2.cif
_cod_data_source_block           nt0945_AS32_DCM-MeOH
_cod_original_cell_volume        31993.0(10)
_cod_database_code               7130065
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.166
_shelx_estimated_absorpt_t_max   0.272
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
C7 C 0.8685(2) 0.3187(2) 0.42100(8) 0.0503(12) Uani 1 1 d . . . . .
H7A H 0.901580 0.303760 0.419757 0.060 Uiso 1 1 calc R U . . .
H7AB H 0.852465 0.320002 0.407771 0.060 Uiso 1 1 calc R U . . .
C8 C 0.9034(2) 0.3884(2) 0.42897(8) 0.0466(11) Uani 1 1 d . . . . .
C9 C 0.9556(2) 0.4079(2) 0.44206(7) 0.0474(11) Uani 1 1 d . . . . .
H9 H 0.967937 0.376324 0.446061 0.057 Uiso 1 1 calc R U . . .
C10 C 0.9906(2) 0.4731(2) 0.44956(8) 0.0509(12) Uani 1 1 d . . . . .
C11 C 0.9718(2) 0.5178(2) 0.44324(8) 0.0517(12) Uani 1 1 d . . . . .
H11 H 0.995361 0.562293 0.447972 0.062 Uiso 1 1 calc R U . . .
C12 C 0.9196(2) 0.5005(2) 0.43020(8) 0.0483(11) Uani 1 1 d . . . . .
C13 C 0.8866(2) 0.4356(2) 0.42327(8) 0.0474(11) Uani 1 1 d . . . . .
C14 C 1.0470(3) 0.4911(3) 0.46400(9) 0.0649(15) Uani 1 1 d . . . . .
C15 C 1.1006(3) 0.4796(4) 0.45474(11) 0.0796(19) Uani 1 1 d . . . . .
H15A H 1.122236 0.511488 0.444129 0.119 Uiso 1 1 calc R U . . .
H15B H 1.079821 0.434067 0.449618 0.119 Uiso 1 1 calc R U . . .
H15C H 1.133898 0.485876 0.464534 0.119 Uiso 1 1 calc R U . . .
C16 C 1.0795(4) 0.5633(3) 0.47081(11) 0.090(2) Uani 1 1 d . . . . .
H16A H 1.045541 0.571486 0.476615 0.136 Uiso 1 1 calc R U . . .
H16B H 1.099906 0.593211 0.459710 0.136 Uiso 1 1 calc R U . . .
H16C H 1.113800 0.571729 0.480493 0.136 Uiso 1 1 calc R U . . .
C17 C 1.0183(4) 0.4453(3) 0.48189(10) 0.081(2) Uani 1 1 d . . . . .
H17A H 1.001809 0.398948 0.478003 0.121 Uiso 1 1 calc R U . . .
H17B H 0.981516 0.449595 0.487337 0.121 Uiso 1 1 calc R U . . .
H17C H 1.053330 0.458291 0.491687 0.121 Uiso 1 1 calc R U . . .
O18 O 0.83759(16) 0.41942(19) 0.40895(6) 0.0598(9) Uani 1 1 d . . . . .
C19 C 0.7708(2) 0.3860(3) 0.41616(11) 0.0687(17) Uani 1 1 d . . . . .
H19A H 0.757086 0.339446 0.419058 0.103 Uiso 1 1 calc R U . . .
H19B H 0.740889 0.387469 0.406349 0.103 Uiso 1 1 calc R U . . .
H19C H 0.768487 0.408132 0.428023 0.103 Uiso 1 1 calc R U . . .
C20 C 0.9006(2) 0.5508(3) 0.42337(9) 0.0574(14) Uani 1 1 d . . . . .
H20A H 0.891530 0.544998 0.409250 0.069 Uiso 1 1 calc R U . . .
H20B H 0.938844 0.596274 0.425461 0.069 Uiso 1 1 calc R U . . .
C21 C 0.8395(2) 0.5449(2) 0.43374(8) 0.0480(12) Uani 1 1 d . . . . .
C22 C 0.8329(2) 0.5368(2) 0.45371(8) 0.0482(11) Uani 1 1 d . . . . .
H22 H 0.867276 0.535713 0.460915 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7769(2) 0.5302(2) 0.46361(8) 0.0484(11) Uani 1 1 d . . . . .
C24 C 0.7285(2) 0.5343(2) 0.45261(8) 0.0494(12) Uani 1 1 d . . . . .
H24 H 0.690697 0.531060 0.459024 0.059 Uiso 1 1 calc R U . . .
C25 C 0.7336(2) 0.5430(2) 0.43279(8) 0.0462(11) Uani 1 1 d . . . . .
C26 C 0.7894(2) 0.5477(2) 0.42347(8) 0.0462(11) Uani 1 1 d . . . . .
C27 C 0.7703(3) 0.5176(3) 0.48557(8) 0.0566(13) Uani 1 1 d . . . . .
C28 C 0.8275(3) 0.5773(3) 0.49626(9) 0.0747(17) Uani 1 1 d . . . . .
H28A H 0.824201 0.617344 0.493990 0.112 Uiso 1 1 calc R U . . .
H28B H 0.870385 0.584617 0.491381 0.112 Uiso 1 1 calc R U . . .
H28C H 0.824242 0.567900 0.510213 0.112 Uiso 1 1 calc R U . . .
C29 C 0.7035(3) 0.5077(4) 0.49367(10) 0.0787(19) Uani 1 1 d . . . . .
H29A H 0.666261 0.470610 0.486877 0.118 Uiso 1 1 calc R U . . .
H29B H 0.701455 0.548571 0.491668 0.118 Uiso 1 1 calc R U . . .
H29C H 0.700596 0.497785 0.507575 0.118 Uiso 1 1 calc R U . . .
C30 C 0.7739(3) 0.4549(3) 0.49029(11) 0.0755(18) Uani 1 1 d . . . . .
H30A H 0.816725 0.460839 0.485887 0.113 Uiso 1 1 calc R U . . .
H30B H 0.737476 0.416469 0.483680 0.113 Uiso 1 1 calc R U . . .
H30C H 0.769681 0.447333 0.504347 0.113 Uiso 1 1 calc R U . . .
O31 O 0.79134(17) 0.54968(17) 0.40299(6) 0.0549(9) Uani 1 1 d . U . . .
C32 C 0.8234(8) 0.6153(16) 0.3949(4) 0.050(5) Uani 0.565(2) 1 d D U P A 1
H32A H 0.872306 0.636411 0.396322 0.060 Uiso 0.565(2) 1 calc R U P A 1
H32B H 0.808466 0.643177 0.401684 0.060 Uiso 0.565(2) 1 calc R U P A 1
C33 C 0.8053(5) 0.6098(9) 0.3737(3) 0.064(4) Uani 0.565(2) 1 d D U P A 1
H33A H 0.834940 0.652743 0.367142 0.076 Uiso 0.565(2) 1 calc R U P A 1
H33B H 0.812013 0.575012 0.367532 0.076 Uiso 0.565(2) 1 calc R U P A 1
N34 N 0.7371(4) 0.5933(4) 0.3712(2) 0.052(3) Uani 0.565(2) 1 d D U P A 1
N35 N 0.7228(5) 0.6436(5) 0.3767(2) 0.054(3) Uani 0.565(2) 1 d D U P A 1
N36 N 0.6550(4) 0.6114(4) 0.38047(16) 0.047(3) Uani 0.565(2) 1 d D U P A 1
C37 C 0.6266(4) 0.5476(5) 0.3720(3) 0.056(3) Uani 0.565(2) 1 d D U P A 1
C38 C 0.6784(4) 0.5345(4) 0.3683(2) 0.049(3) Uani 0.565(2) 1 d D U P A 1
I39 I 0.67781(8) 0.44953(8) 0.36046(3) 0.0796(6) Uani 0.565(2) 1 d D U P A 1
C40 C 0.5547(4) 0.5053(6) 0.3721(2) 0.055(3) Uani 0.565(2) 1 d D U P A 1
C41 C 0.5214(4) 0.4491(7) 0.3604(2) 0.055(3) Uani 0.565(2) 1 d D U P A 1
H41 H 0.546002 0.436587 0.352094 0.066 Uiso 0.565(2) 1 calc R U P A 1
C42 C 0.4524(4) 0.4112(6) 0.3609(2) 0.061(3) Uani 0.565(2) 1 d D U P A 1
C43 C 0.4173(5) 0.4298(6) 0.37310(18) 0.065(3) Uani 0.565(2) 1 d D U P A 1
H43 H 0.369907 0.405353 0.372929 0.077 Uiso 0.565(2) 1 calc R U P A 1
C44 C 0.4499(4) 0.4838(6) 0.38560(18) 0.076(3) Uani 0.565(2) 1 d D U P A 1
C45 C 0.5196(4) 0.5202(6) 0.38560(18) 0.063(3) Uani 0.565(2) 1 d D U P A 1
H45 H 0.542734 0.554851 0.394797 0.076 Uiso 0.565(2) 1 calc R U P A 1
C46 C 0.4140(6) 0.3553(6) 0.3470(2) 0.069(3) Uani 0.565(2) 1 d D U P A 1
F47 F 0.3589(5) 0.3070(4) 0.35591(14) 0.095(3) Uani 0.565(2) 1 d D U P A 1
F48 F 0.3972(6) 0.3718(5) 0.33159(13) 0.093(3) Uani 0.565(2) 1 d D U P A 1
F49 F 0.4502(4) 0.3261(4) 0.34204(12) 0.079(2) Uani 0.565(2) 1 d D U P A 1
C50 C 0.4125(6) 0.5024(7) 0.39886(19) 0.093(3) Uani 0.565(2) 1 d D U P A 1
F51 F 0.4394(5) 0.5404(5) 0.41291(12) 0.106(3) Uani 0.565(2) 1 d D U P A 1
F52 F 0.3692(5) 0.5148(7) 0.38989(16) 0.119(3) Uani 0.565(2) 1 d D U P A 1
F53 F 0.3698(6) 0.4476(6) 0.40961(16) 0.148(3) Uani 0.565(2) 1 d D U P A 1
C32B C 0.8311(18) 0.612(3) 0.3934(6) 0.047(6) Uani 0.326(2) 1 d D U P A 2
H32C H 0.877764 0.622428 0.391978 0.056 Uiso 0.326(2) 1 calc R U P A 2
H32D H 0.830777 0.648994 0.400716 0.056 Uiso 0.326(2) 1 calc R U P A 2
C33B C 0.7988(8) 0.6037(15) 0.3738(5) 0.062(6) Uani 0.326(2) 1 d D U P A 2
H33C H 0.822811 0.645908 0.366407 0.074 Uiso 0.326(2) 1 calc R U P A 2
H33D H 0.801889 0.568668 0.366445 0.074 Uiso 0.326(2) 1 calc R U P A 2
N34B N 0.7303(6) 0.5856(7) 0.3758(4) 0.053(5) Uani 0.326(2) 1 d D U P A 2
N35B N 0.7177(8) 0.6367(6) 0.3821(3) 0.052(5) Uani 0.326(2) 1 d D U P A 2
N36B N 0.6537(7) 0.6159(6) 0.3748(3) 0.046(4) Uani 0.326(2) 1 d D U P A 2
C37B C 0.6202(5) 0.5449(6) 0.3756(4) 0.053(5) Uani 0.326(2) 1 d D U P A 2
C38B C 0.6697(6) 0.5276(6) 0.3727(4) 0.053(5) Uani 0.326(2) 1 d D U P A 2
I39B I 0.6696(2) 0.4429(2) 0.36460(7) 0.1149(16) Uani 0.326(2) 1 d D U P A 2
C40B C 0.5480(5) 0.5102(10) 0.3759(4) 0.054(5) Uani 0.326(2) 1 d D U P A 2
C41B C 0.5088(6) 0.4555(11) 0.3642(4) 0.053(5) Uani 0.326(2) 1 d D U P A 2
H41B H 0.529656 0.439333 0.355586 0.063 Uiso 0.326(2) 1 calc R U P A 2
C42B C 0.4397(6) 0.4241(8) 0.3647(3) 0.055(4) Uani 0.326(2) 1 d D U P A 2
C43B C 0.4094(6) 0.4523(7) 0.3754(3) 0.059(4) Uani 0.326(2) 1 d D U P A 2
H43B H 0.362237 0.432173 0.375456 0.070 Uiso 0.326(2) 1 calc R U P A 2
C44B C 0.4482(6) 0.5100(7) 0.3859(3) 0.062(4) Uani 0.326(2) 1 d D U P A 2
C45B C 0.5178(6) 0.5427(8) 0.3848(3) 0.055(4) Uani 0.326(2) 1 d D U P A 2
H45B H 0.544155 0.586256 0.389963 0.065 Uiso 0.326(2) 1 calc R U P A 2
C46B C 0.3975(7) 0.3599(8) 0.3542(2) 0.070(4) Uani 0.326(2) 1 d D U P A 2
F47B F 0.3594(9) 0.3669(8) 0.3406(2) 0.114(5) Uani 0.326(2) 1 d D U P A 2
F48B F 0.4303(9) 0.3360(9) 0.3468(3) 0.095(5) Uani 0.326(2) 1 d D U P A 2
F49B F 0.3531(7) 0.3127(7) 0.3664(2) 0.094(4) Uani 0.326(2) 1 d D U P A 2
C50B C 0.4166(8) 0.5451(8) 0.3946(3) 0.090(5) Uani 0.326(2) 1 d D U P A 2
F51B F 0.4513(7) 0.5919(8) 0.4056(2) 0.124(5) Uani 0.326(2) 1 d D U P A 2
F52B F 0.3519(6) 0.5091(10) 0.3976(3) 0.117(6) Uani 0.326(2) 1 d D U P A 2
F53B F 0.4145(10) 0.5882(9) 0.3812(3) 0.149(5) Uani 0.326(2) 1 d D U P A 2
C32C C 0.825(2) 0.530(3) 0.3915(7) 0.086(9) Uani 0.1091(15) 1 d D U P A 3
H32E H 0.809235 0.481312 0.392874 0.103 Uiso 0.1091(15) 1 calc R U P A 3
H32F H 0.873985 0.555377 0.393895 0.103 Uiso 0.1091(15) 1 calc R U P A 3
C33C C 0.8068(10) 0.546(2) 0.3721(7) 0.092(8) Uani 0.1091(15) 1 d D U P A 3
H33E H 0.823943 0.594692 0.371308 0.111 Uiso 0.1091(15) 1 calc R U P A 3
H33F H 0.827446 0.533638 0.361566 0.111 Uiso 0.1091(15) 1 calc R U P A 3
N34C N 0.7363(9) 0.5110(9) 0.3698(6) 0.094(7) Uani 0.1091(15) 1 d DG U P A 3
N35C N 0.7017(13) 0.4425(12) 0.3751(6) 0.098(9) Uani 0.1091(15) 1 d DG U P A 3
N36C N 0.6322(12) 0.4194(9) 0.3741(6) 0.073(8) Uani 0.1091(15) 1 d DG U P A 3
C37C C 0.6239(9) 0.4737(8) 0.3683(5) 0.076(7) Uani 0.1091(15) 1 d DG U P A 3
C38C C 0.6882(9) 0.5303(6) 0.3656(6) 0.086(8) Uani 0.1091(15) 1 d DG U P A 3
I39C I 0.7173(4) 0.6281(4) 0.37055(11) 0.099(3) Uani 0.1091(15) 1 d D U P A 3
C40C C 0.5575(9) 0.4648(13) 0.3682(5) 0.081(8) Uani 0.1091(15) 1 d DG U P A 3
C41C C 0.5055(11) 0.4131(17) 0.3580(6) 0.090(9) Uani 0.1091(15) 1 d DG U P A 3
H41C H 0.514290 0.386275 0.349405 0.108 Uiso 0.1091(15) 1 calc R U P A 3
C42C C 0.4407(10) 0.401(2) 0.3604(7) 0.094(9) Uani 0.1091(15) 1 d DG U P A 3
C43C C 0.4278(10) 0.440(2) 0.3729(7) 0.099(11) Uani 0.1091(15) 1 d DG U P A 3
H43C H 0.383533 0.431462 0.374526 0.118 Uiso 0.1091(15) 1 calc R U P A 3
C44C C 0.4798(12) 0.492(2) 0.3831(7) 0.099(10) Uani 0.1091(15) 1 d DG U P A 3
C45C C 0.5447(11) 0.5040(16) 0.3807(6) 0.090(11) Uani 0.1091(15) 1 d DG U P A 3
C46C C 0.3880(12) 0.3586(14) 0.3459(5) 0.097(8) Uani 0.1091(15) 1 d D U P A 3
F47C F 0.3278(12) 0.342(2) 0.3534(6) 0.106(9) Uani 0.1091(15) 1 d D U P A 3
F48C F 0.395(3) 0.385(2) 0.3296(6) 0.098(11) Uani 0.1091(15) 1 d D U P A 3
F49C F 0.387(2) 0.3002(16) 0.3430(6) 0.112(9) Uani 0.1091(15) 1 d D U P A 3
C50C C 0.4691(14) 0.5395(15) 0.3941(4) 0.096(8) Uani 0.1091(15) 1 d D U P A 3
F51C F 0.5158(15) 0.5817(15) 0.4041(5) 0.100(8) Uani 0.1091(15) 1 d D U P A 3
F52C F 0.433(2) 0.561(2) 0.3853(6) 0.118(11) Uani 0.1091(15) 1 d D U P A 3
F53C F 0.4285(19) 0.509(2) 0.4098(5) 0.105(10) Uani 0.1091(15) 1 d D U P A 3
O4 O 0.666667 0.333333 0.333333 0.64(7) Uani 0.8908(15) 6 d S T P . .
Cl1 Cl 0.337(2) 0.6416(13) 0.4652(2) 0.225(11) Uani 0.240(6) 1 d D U P B -1
Cl2 Cl 0.347(2) 0.7260(15) 0.4324(3) 0.323(16) Uani 0.240(6) 1 d D U P B -1
C36 C 0.382(3) 0.684(4) 0.4445(9) 0.29(6) Uani 0.240(6) 1 d D U P B -1
H36A H 0.428223 0.716943 0.448254 0.350 Uiso 0.240(6) 1 calc R U P B -1
H36B H 0.383747 0.652000 0.435402 0.350 Uiso 0.240(6) 1 calc R U P B -1
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'
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'
I I -0.3257 6.8362 '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
C8 C7 C25 116.4(4) . 3_665 ?
C8 C7 H7A 108.2 . . ?
C25 C7 H7A 108.2 3_665 . ?
C8 C7 H7AB 108.2 . . ?
C25 C7 H7AB 108.2 3_665 . ?
H7A C7 H7AB 107.3 . . ?
C13 C8 C9 117.9(4) . . ?
C13 C8 C7 122.1(5) . . ?
C9 C8 C7 120.0(4) . . ?
C8 C9 C10 121.9(5) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 117.4(5) . . ?
C11 C10 C14 123.3(5) . . ?
C9 C10 C14 119.2(5) . . ?
C10 C11 C12 122.7(5) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C13 C12 C11 117.6(4) . . ?
C13 C12 C20 120.9(5) . . ?
C11 C12 C20 121.5(5) . . ?
C12 C13 C8 122.5(5) . . ?
C12 C13 O18 117.7(4) . . ?
C8 C13 O18 119.7(4) . . ?
C16 C14 C10 112.7(5) . . ?
C16 C14 C15 108.7(6) . . ?
C10 C14 C15 109.7(5) . . ?
C16 C14 C17 108.4(6) . . ?
C10 C14 C17 108.5(5) . . ?
C15 C14 C17 108.7(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 O18 C19 114.3(4) . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C21 113.5(4) . . ?
C12 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C12 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C26 118.2(4) . . ?
C22 C21 C20 120.7(5) . . ?
C26 C21 C20 121.0(5) . . ?
C21 C22 C23 122.1(5) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 117.2(5) . . ?
C24 C23 C27 122.9(4) . . ?
C22 C23 C27 119.9(4) . . ?
C25 C24 C23 122.4(5) . . ?
C25 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C24 C25 C26 118.4(5) . . ?
C24 C25 C7 121.8(4) . 2_655 ?
C26 C25 C7 119.8(5) . 2_655 ?
C21 C26 C25 121.6(5) . . ?
C21 C26 O31 119.8(4) . . ?
C25 C26 O31 118.4(4) . . ?
C30 C27 C23 110.1(5) . . ?
C30 C27 C28 108.6(5) . . ?
C23 C27 C28 110.0(5) . . ?
C30 C27 C29 107.9(5) . . ?
C23 C27 C29 112.4(5) . . ?
C28 C27 C29 107.9(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32C O31 C26 126.0(16) . . ?
C26 O31 C32 114.7(11) . . ?
C26 O31 C32B 119.3(18) . . ?
O31 C32 C33 108.4(19) . . ?
O31 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
O31 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
N34 C33 C32 111.0(8) . . ?
N34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
N34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C38 N34 N35 109.5(6) . . ?
C38 N34 C33 133.7(8) . . ?
N35 N34 C33 115.3(8) . . ?
N36 N35 N34 106.0(7) . . ?
N35 N36 C37 107.2(7) . . ?
C38 C37 N36 107.6(6) . . ?
C38 C37 C40 132.3(7) . . ?
N36 C37 C40 118.9(7) . . ?
N34 C38 C37 106.7(6) . . ?
N34 C38 I39 121.5(6) . . ?
C37 C38 I39 131.7(6) . . ?
C41 C40 C45 120.0(8) . . ?
C41 C40 C37 122.9(8) . . ?
C45 C40 C37 116.9(8) . . ?
C42 C41 C40 120.2(8) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 C41 119.4(8) . . ?
C43 C42 C46 118.3(8) . . ?
C41 C42 C46 121.9(9) . . ?
C42 C43 C44 121.2(8) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C45 119.1(8) . . ?
C43 C44 C50 121.1(8) . . ?
C45 C44 C50 119.8(9) . . ?
C40 C45 C44 119.6(8) . . ?
C40 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
F48 C46 F47 109.2(11) . . ?
F48 C46 F49 107.7(12) . . ?
F47 C46 F49 105.3(10) . . ?
F48 C46 C42 114.9(10) . . ?
F47 C46 C42 109.1(12) . . ?
F49 C46 C42 110.1(9) . . ?
F51 C50 F52 112.0(12) . . ?
F51 C50 F53 96.3(11) . . ?
F52 C50 F53 100.3(11) . . ?
F51 C50 C44 122.2(10) . . ?
F52 C50 C44 113.3(12) . . ?
F53 C50 C44 108.9(12) . . ?
C50 F53 F53 144.9(8) . 12 ?
O31 C32B C33B 105(3) . . ?
O31 C32B H32C 110.8 . . ?
C33B C32B H32C 110.8 . . ?
O31 C32B H32D 110.8 . . ?
C33B C32B H32D 110.8 . . ?
H32C C32B H32D 108.9 . . ?
N34B C33B C32B 110.9(12) . . ?
N34B C33B H33C 109.5 . . ?
C32B C33B H33C 109.5 . . ?
N34B C33B H33D 109.5 . . ?
C32B C33B H33D 109.5 . . ?
H33C C33B H33D 108.0 . . ?
C38B N34B N35B 108.8(7) . . ?
C38B N34B C33B 134.8(11) . . ?
N35B N34B C33B 116.4(11) . . ?
N36B N35B N34B 103.2(9) . . ?
N35B N36B C37B 104.8(9) . . ?
C38B C37B N36B 105.8(9) . . ?
C38B C37B C40B 136.4(10) . . ?
N36B C37B C40B 116.9(11) . . ?
N34B C38B C37B 106.1(7) . . ?
N34B C38B I39B 119.1(8) . . ?
C37B C38B I39B 134.8(8) . . ?
C41B C40B C45B 118.1(10) . . ?
C41B C40B C37B 122.9(11) . . ?
C45B C40B C37B 117.2(9) . . ?
C42B C41B C40B 121.1(10) . . ?
C42B C41B H41B 119.4 . . ?
C40B C41B H41B 119.4 . . ?
C43B C42B C41B 119.4(9) . . ?
C43B C42B C46B 119.5(10) . . ?
C41B C42B C46B 121.1(11) . . ?
C42B C43B C44B 119.8(9) . . ?
C42B C43B H43B 120.1 . . ?
C44B C43B H43B 120.1 . . ?
C43B C44B C45B 120.5(9) . . ?
C43B C44B C50B 119.1(10) . . ?
C45B C44B C50B 118.9(10) . . ?
C40B C45B C44B 119.0(9) . . ?
C40B C45B H45B 120.5 . . ?
C44B C45B H45B 120.5 . . ?
F48B C46B F47B 110.1(14) . . ?
F48B C46B F49B 106.2(14) . . ?
F47B C46B F49B 104.4(13) . . ?
F48B C46B C42B 113.5(13) . . ?
F47B C46B C42B 111.1(15) . . ?
F49B C46B C42B 111.1(12) . . ?
F51B C50B F52B 119.7(15) . . ?
F51B C50B F53B 90.9(13) . . ?
F52B C50B F53B 97.2(14) . . ?
F51B C50B C44B 116.8(13) . . ?
F52B C50B C44B 116.0(14) . . ?
F53B C50B C44B 109.7(14) . . ?
O31 C32C C33C 98(4) . . ?
O31 C32C H32E 112.1 . . ?
C33C C32C H32E 112.1 . . ?
O31 C32C H32F 112.1 . . ?
C33C C32C H32F 112.1 . . ?
H32E C32C H32F 109.8 . . ?
N34C C33C C32C 110.2(15) . . ?
N34C C33C H33E 109.6 . . ?
C32C C33C H33E 109.6 . . ?
N34C C33C H33F 109.6 . . ?
C32C C33C H33F 109.6 . . ?
H33E C33C H33F 108.1 . . ?
N35C N34C C38C 108.0 . . ?
N35C N34C C33C 117.1(12) . . ?
C38C N34C C33C 134.4(13) . . ?
N34C N35C N36C 108.0 . . ?
C37C N36C N35C 108.0 . . ?
C38C C37C N36C 108.0 . . ?
C38C C37C C40C 132.9(11) . . ?
N36C C37C C40C 118.7(12) . . ?
C37C C38C N34C 108.0 . . ?
C37C C38C I39C 127.9(12) . . ?
N34C C38C I39C 116.0(11) . . ?
C38C I39C F48C 95.6(16) . 32 ?
C41C C40C C45C 120.0 . . ?
C41C C40C C37C 121.8(10) . . ?
C45C C40C C37C 117.6(11) . . ?
C42C C41C C40C 120.0 . . ?
C42C C41C H41C 120.0 . . ?
C40C C41C H41C 120.0 . . ?
C43C C42C C41C 120.0 . . ?
C43C C42C C46C 117.9(11) . . ?
C41C C42C C46C 120.1(12) . . ?
C44C C43C C42C 120.0 . . ?
C44C C43C H43C 120.0 . . ?
C42C C43C H43C 120.0 . . ?
C43C C44C C45C 120.0 . . ?
C43C C44C C50C 120.7(11) . . ?
C45C C44C C50C 118.7(11) . . ?
C44C C45C C40C 120.0 . . ?
F48C C46C F47C 110.1(17) . . ?
F48C C46C F49C 106.7(17) . . ?
F47C C46C F49C 105.8(16) . . ?
F48C C46C C42C 114.5(16) . . ?
F47C C46C C42C 108.7(16) . . ?
F49C C46C C42C 110.7(15) . . ?
F51C C50C F52C 115.2(18) . . ?
F51C C50C F53C 94.0(16) . . ?
F52C C50C F53C 99.0(16) . . ?
F51C C50C C44C 118.2(16) . . ?
F52C C50C C44C 115.3(17) . . ?
F53C C50C C44C 110.7(17) . . ?
Cl2 C36 Cl1 113.3(10) . . ?
Cl2 C36 H36A 108.9 . . ?
Cl1 C36 H36A 108.9 . . ?
Cl2 C36 H36B 108.9 . . ?
Cl1 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
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
C7 C8 1.502(7) . ?
C7 C25 1.530(7) 3_665 ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C13 1.387(7) . ?
C8 C9 1.390(7) . ?
C9 C10 1.408(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(7) . ?
C10 C14 1.524(8) . ?
C11 C12 1.394(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(7) . ?
C12 C20 1.514(7) . ?
C13 O18 1.406(6) . ?
C14 C16 1.524(8) . ?
C14 C15 1.533(10) . ?
C14 C17 1.543(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O18 C19 1.429(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.528(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.387(8) . ?
C21 C26 1.388(7) . ?
C22 C23 1.405(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(7) . ?
C23 C27 1.533(8) . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(7) . ?
C26 O31 1.411(6) . ?
C27 C30 1.530(8) . ?
C27 C28 1.542(8) . ?
C27 C29 1.549(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O31 C32C 1.35(6) . ?
O31 C32 1.43(3) . ?
O31 C32B 1.43(6) . ?
C32 C33 1.505(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N34 1.436(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N34 C38 1.375(7) . ?
N34 N35 1.413(8) . ?
N35 N36 1.386(8) . ?
N36 C37 1.410(8) . ?
C37 C38 1.402(8) . ?
C37 C40 1.448(9) . ?
C38 I39 2.033(7) . ?
C40 C41 1.388(8) . ?
C40 C45 1.390(8) . ?
C41 C42 1.387(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(8) . ?
C42 C46 1.497(13) . ?
C43 C44 1.389(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(8) . ?
C44 C50 1.463(14) . ?
C45 H45 0.9500 . ?
C46 F48 1.251(16) . ?
C46 F47 1.355(15) . ?
C46 F49 1.356(13) . ?
C50 F51 1.246(13) . ?
C50 F52 1.326(14) . ?
C50 F53 1.372(16) . ?
F53 F53 1.76(2) 12 ?
C32B C33B 1.506(12) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B N34B 1.430(11) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
N34B C38B 1.390(8) . ?
N34B N35B 1.421(9) . ?
N35B N36B 1.401(9) . ?
N36B C37B 1.425(9) . ?
C37B C38B 1.405(8) . ?
C37B C40B 1.449(10) . ?
C38B I39B 2.039(8) . ?
C40B C41B 1.390(9) . ?
C40B C45B 1.397(9) . ?
C41B C42B 1.388(9) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.383(9) . ?
C42B C46B 1.494(14) . ?
C43B C44B 1.385(9) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.399(8) . ?
C44B C50B 1.466(16) . ?
C45B H45B 0.9500 . ?
C46B F48B 1.254(17) . ?
C46B F47B 1.352(16) . ?
C46B F49B 1.352(14) . ?
C50B F51B 1.233(15) . ?
C50B F52B 1.316(15) . ?
C50B F53B 1.376(18) . ?
C32C C33C 1.508(14) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C33C N34C 1.423(12) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
N34C N35C 1.4200 . ?
N34C C38C 1.4200 . ?
N35C N36C 1.4200 . ?
N36C C37C 1.4200 . ?
C37C C38C 1.4200 . ?
C37C C40C 1.445(10) . ?
C38C I39C 2.042(10) . ?
I39C F48C 2.39(4) 32 ?
C40C C41C 1.3900 . ?
C40C C45C 1.3900 . ?
C41C C42C 1.3900 . ?
C41C H41C 0.9500 . ?
C42C C43C 1.3900 . ?
C42C C46C 1.497(15) . ?
C43C C44C 1.3900 . ?
C43C H43C 0.9500 . ?
C44C C45C 1.3900 . ?
C44C C50C 1.465(16) . ?
C46C F48C 1.251(18) . ?
C46C F47C 1.350(17) . ?
C46C F49C 1.352(15) . ?
C50C F51C 1.243(16) . ?
C50C F52C 1.320(16) . ?
C50C F53C 1.371(19) . ?
Cl1 C36 1.747(11) . ?
Cl2 C36 1.747(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 C7 C8 C13 -93.4(6) 3_665 . . . ?
C25 C7 C8 C9 88.5(6) 3_665 . . . ?
C13 C8 C9 C10 0.4(7) . . . . ?
C7 C8 C9 C10 178.6(5) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C8 C9 C10 C14 179.5(5) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C14 C10 C11 C12 -179.2(5) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C10 C11 C12 C20 -179.3(5) . . . . ?
C11 C12 C13 C8 0.5(7) . . . . ?
C20 C12 C13 C8 178.9(5) . . . . ?
C11 C12 C13 O18 -175.0(4) . . . . ?
C20 C12 C13 O18 3.4(7) . . . . ?
C9 C8 C13 C12 -0.3(7) . . . . ?
C7 C8 C13 C12 -178.4(5) . . . . ?
C9 C8 C13 O18 175.2(4) . . . . ?
C7 C8 C13 O18 -3.0(7) . . . . ?
C11 C10 C14 C16 0.6(8) . . . . ?
C9 C10 C14 C16 -179.6(6) . . . . ?
C11 C10 C14 C15 -120.7(6) . . . . ?
C9 C10 C14 C15 59.1(7) . . . . ?
C11 C10 C14 C17 120.7(6) . . . . ?
C9 C10 C14 C17 -59.5(7) . . . . ?
C12 C13 O18 C19 -99.8(5) . . . . ?
C8 C13 O18 C19 84.6(6) . . . . ?
C13 C12 C20 C21 80.9(7) . . . . ?
C11 C12 C20 C21 -100.8(6) . . . . ?
C12 C20 C21 C22 44.6(7) . . . . ?
C12 C20 C21 C26 -135.5(5) . . . . ?
C26 C21 C22 C23 1.1(7) . . . . ?
C20 C21 C22 C23 -179.0(4) . . . . ?
C21 C22 C23 C24 -2.1(7) . . . . ?
C21 C22 C23 C27 176.7(4) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C27 C23 C24 C25 -177.3(5) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C23 C24 C25 C7 -177.9(4) . . . 2_655 ?
C22 C21 C26 C25 0.5(7) . . . . ?
C20 C21 C26 C25 -179.4(4) . . . . ?
C22 C21 C26 O31 -174.2(4) . . . . ?
C20 C21 C26 O31 6.0(6) . . . . ?
C24 C25 C26 C21 -1.0(7) . . . . ?
C7 C25 C26 C21 176.9(4) 2_655 . . . ?
C24 C25 C26 O31 173.7(4) . . . . ?
C7 C25 C26 O31 -8.4(6) 2_655 . . . ?
C24 C23 C27 C30 122.2(5) . . . . ?
C22 C23 C27 C30 -56.5(6) . . . . ?
C24 C23 C27 C28 -118.2(6) . . . . ?
C22 C23 C27 C28 63.1(6) . . . . ?
C24 C23 C27 C29 2.0(7) . . . . ?
C22 C23 C27 C29 -176.7(5) . . . . ?
C21 C26 O31 C32C 21(3) . . . . ?
C25 C26 O31 C32C -154(3) . . . . ?
C21 C26 O31 C32 -92.9(10) . . . . ?
C25 C26 O31 C32 92.3(10) . . . . ?
C21 C26 O31 C32B -83.2(19) . . . . ?
C25 C26 O31 C32B 102.0(19) . . . . ?
C26 O31 C32 C33 -164.5(10) . . . . ?
O31 C32 C33 N34 72(2) . . . . ?
C32 C33 N34 C38 -96(2) . . . . ?
C32 C33 N34 N35 68(2) . . . . ?
C38 N34 N35 N36 10.6(18) . . . . ?
C33 N34 N35 N36 -157.6(14) . . . . ?
N34 N35 N36 C37 -16.7(17) . . . . ?
N35 N36 C37 C38 17.0(18) . . . . ?
N35 N36 C37 C40 -174.1(15) . . . . ?
N35 N34 C38 C37 -0.2(19) . . . . ?
C33 N34 C38 C37 165.1(17) . . . . ?
N35 N34 C38 I39 -179.2(11) . . . . ?
C33 N34 C38 I39 -14(2) . . . . ?
N36 C37 C38 N34 -10.2(19) . . . . ?
C40 C37 C38 N34 -177.1(18) . . . . ?
N36 C37 C38 I39 168.7(12) . . . . ?
C40 C37 C38 I39 2(3) . . . . ?
C38 C37 C40 C41 -30(3) . . . . ?
N36 C37 C40 C41 164.8(18) . . . . ?
C38 C37 C40 C45 145.5(19) . . . . ?
N36 C37 C40 C45 -20(2) . . . . ?
C45 C40 C41 C42 6(3) . . . . ?
C37 C40 C41 C42 -178.9(17) . . . . ?
C40 C41 C42 C43 0(3) . . . . ?
C40 C41 C42 C46 172.4(16) . . . . ?
C41 C42 C43 C44 -3(2) . . . . ?
C46 C42 C43 C44 -176.1(14) . . . . ?
C42 C43 C44 C45 1(2) . . . . ?
C42 C43 C44 C50 -178.4(15) . . . . ?
C41 C40 C45 C44 -9(3) . . . . ?
C37 C40 C45 C44 176.0(14) . . . . ?
C43 C44 C45 C40 5(2) . . . . ?
C50 C44 C45 C40 -175.5(15) . . . . ?
C43 C42 C46 F48 82.6(17) . . . . ?
C41 C42 C46 F48 -89.8(18) . . . . ?
C43 C42 C46 F47 -40.4(17) . . . . ?
C41 C42 C46 F47 147.1(16) . . . . ?
C43 C42 C46 F49 -155.6(13) . . . . ?
C41 C42 C46 F49 32(2) . . . . ?
C43 C44 C50 F51 164.2(14) . . . . ?
C45 C44 C50 F51 -15(2) . . . . ?
C43 C44 C50 F52 -57.0(19) . . . . ?
C45 C44 C50 F52 123.8(14) . . . . ?
C43 C44 C50 F53 53.6(17) . . . . ?
C45 C44 C50 F53 -125.6(14) . . . . ?
F51 C50 F53 F53 74(2) . . . 12 ?
F52 C50 F53 F53 -40(3) . . . 12 ?
C44 C50 F53 F53 -159(2) . . . 12 ?
C26 O31 C32B C33B -154.3(17) . . . . ?
O31 C32B C33B N34B 57(4) . . . . ?
C32B C33B N34B C38B -108(4) . . . . ?
C32B C33B N34B N35B 73(4) . . . . ?
C38B N34B N35B N36B -24(3) . . . . ?
C33B N34B N35B N36B 155(2) . . . . ?
N34B N35B N36B C37B 33(2) . . . . ?
N35B N36B C37B C38B -31(3) . . . . ?
N35B N36B C37B C40B 158(2) . . . . ?
N35B N34B C38B C37B 5(3) . . . . ?
C33B N34B C38B C37B -174(3) . . . . ?
N35B N34B C38B I39B -177.7(18) . . . . ?
C33B N34B C38B I39B 4(4) . . . . ?
N36B C37B C38B N34B 16(3) . . . . ?
C40B C37B C38B N34B -176(3) . . . . ?
N36B C37B C38B I39B -161(2) . . . . ?
C40B C37B C38B I39B 7(6) . . . . ?
C38B C37B C40B C41B -34(5) . . . . ?
N36B C37B C40B C41B 133(3) . . . . ?
C38B C37B C40B C45B 162(3) . . . . ?
N36B C37B C40B C45B -31(4) . . . . ?
C45B C40B C41B C42B -15(5) . . . . ?
C37B C40B C41B C42B -179(3) . . . . ?
C40B C41B C42B C43B 8(4) . . . . ?
C40B C41B C42B C46B -172(3) . . . . ?
C41B C42B C43B C44B -3(3) . . . . ?
C46B C42B C43B C44B 176.9(18) . . . . ?
C42B C43B C44B C45B 5(3) . . . . ?
C42B C43B C44B C50B 170.6(19) . . . . ?
C41B C40B C45B C44B 17(4) . . . . ?
C37B C40B C45B C44B -178(2) . . . . ?
C43B C44B C45B C40B -12(3) . . . . ?
C50B C44B C45B C40B -178(2) . . . . ?
C43B C42B C46B F48B -173(2) . . . . ?
C41B C42B C46B F48B 6(3) . . . . ?
C43B C42B C46B F47B 62(2) . . . . ?
C41B C42B C46B F47B -118(2) . . . . ?
C43B C42B C46B F49B -54(3) . . . . ?
C41B C42B C46B F49B 126(2) . . . . ?
C43B C44B C50B F51B 172.3(19) . . . . ?
C45B C44B C50B F51B -21(3) . . . . ?
C43B C44B C50B F52B 23(3) . . . . ?
C45B C44B C50B F52B -171.3(19) . . . . ?
C43B C44B C50B F53B -86(2) . . . . ?
C45B C44B C50B F53B 80(2) . . . . ?
C26 O31 C32C C33C -179.2(16) . . . . ?
O31 C32C C33C N34C -58(6) . . . . ?
C32C C33C N34C N35C -45(5) . . . . ?
C32C C33C N34C C38C 125(4) . . . . ?
C38C N34C N35C N36C 0.0 . . . . ?
C33C N34C N35C N36C 173(4) . . . . ?
N34C N35C N36C C37C 0.0 . . . . ?
N35C N36C C37C C38C 0.0 . . . . ?
N35C N36C C37C C40C -174(3) . . . . ?
N36C C37C C38C N34C 0.0 . . . . ?
C40C C37C C38C N34C 172(3) . . . . ?
N36C C37C C38C I39C -147(3) . . . . ?
C40C C37C C38C I39C 25(4) . . . . ?
N35C N34C C38C C37C 0.0 . . . . ?
C33C N34C C38C C37C -171(5) . . . . ?
N35C N34C C38C I39C 151(3) . . . . ?
C33C N34C C38C I39C -19(5) . . . . ?
C38C C37C C40C C41C 134(3) . . . . ?
N36C C37C C40C C41C -55(4) . . . . ?
C38C C37C C40C C45C -55(4) . . . . ?
N36C C37C C40C C45C 117(3) . . . . ?
C45C C40C C41C C42C 0.0 . . . . ?
C37C C40C C41C C42C 171(3) . . . . ?
C40C C41C C42C C43C 0.0 . . . . ?
C40C C41C C42C C46C 164(4) . . . . ?
C41C C42C C43C C44C 0.0 . . . . ?
C46C C42C C43C C44C -164(4) . . . . ?
C42C C43C C44C C45C 0.0 . . . . ?
C42C C43C C44C C50C 171(4) . . . . ?
C43C C44C C45C C40C 0.0 . . . . ?
C50C C44C C45C C40C -171(4) . . . . ?
C41C C40C C45C C44C 0.0 . . . . ?
C37C C40C C45C C44C -172(3) . . . . ?
C43C C42C C46C F48C 95(3) . . . . ?
C41C C42C C46C F48C -69(4) . . . . ?
C43C C42C C46C F47C -29(3) . . . . ?
C41C C42C C46C F47C 167(3) . . . . ?
C43C C42C C46C F49C -145(3) . . . . ?
C41C C42C C46C F49C 51(4) . . . . ?
F47C C46C F48C I39C -128(5) . . . 33_545 ?
F49C C46C F48C I39C -13(6) . . . 33_545 ?
C42C C46C F48C I39C 109(5) . . . 33_545 ?
C43C C44C C50C F51C 175(3) . . . . ?
C45C C44C C50C F51C -14(4) . . . . ?
C43C C44C C50C F52C -43(4) . . . . ?
C45C C44C C50C F52C 128(3) . . . . ?
C43C C44C C50C F53C 68(3) . . . . ?
C45C C44C C50C F53C -121(3) . . . . ?
