#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/19/7111960.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_7111960
loop_
_publ_author_name
'N. Kodiah Beyeh'
'Mario Cetina'
'Kari Rissanen'
_publ_section_title
;
 Halogen bonded analogues of deep cavity cavitands
;
_journal_name_full               Chem.Commun.
_journal_page_first              1959
_journal_paper_doi               10.1039/c3cc49010f
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C64 H72 N4 O8, 4.5(C Br Cl3), C H Cl3, 4(Cl), 1.5(O)'
_chemical_formula_sum            'C69.5 H73 Br4.5 Cl20.5 N4 O9.5'
_chemical_formula_weight         2202.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-07-31T18:50:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.294(3)
_cell_angle_beta                 110.286(3)
_cell_angle_gamma                98.735(3)
_cell_formula_units_Z            2
_cell_length_a                   15.6587(6)
_cell_length_b                   15.7044(6)
_cell_length_c                   20.3684(6)
_cell_measurement_reflns_used    12244
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      76.405
_cell_measurement_theta_min      3.516
_cell_volume                     4620.4(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2013'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123.0(1)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27133
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.997
_diffrn_reflns_theta_min         3.057
_exptl_absorpt_coefficient_mu    8.263
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.154
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.379
_refine_diff_density_min         -3.345
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.798
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         16316
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.814
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.1389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_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          0.3954
_refine_ls_wR_factor_ref         0.4264
_reflns_number_gt                12955
_reflns_number_total             16316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc49010f.txt
_cod_data_source_block           5_7_4.5
_cod_original_formula_sum        'C69.50 H73 Br4.50 Cl20.50 N4 O9.50'
_cod_database_code               7111960
#BEGIN Tags that were not found in dictionaries:
_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.
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
N30 N 0.4408(5) 0.2908(4) 0.4882(4) 0.0320(13) Uani 1 d . .
H30A H 0.4507 0.3199 0.4486 0.038 Uiso 1 calc . .
H30B H 0.3936 0.2379 0.4682 0.038 Uiso 1 calc . .
N32 N 0.2305(5) 0.0108(4) 0.2390(4) 0.0388(16) Uani 1 d . .
H32A H 0.1991 0.0197 0.1891 0.047 Uiso 1 calc . .
H32B H 0.2658 0.0675 0.2643 0.047 Uiso 1 calc . .
N34 N 0.1271(5) 0.1914(4) -0.0262(4) 0.0331(14) Uani 1 d . .
H34A H 0.1536 0.2523 -0.0068 0.04 Uiso 1 calc . .
H34B H 0.1471 0.1548 0.0128 0.04 Uiso 1 calc . .
N36 N 0.4129(4) 0.4511(4) 0.2369(3) 0.0310(13) Uani 1 d . .
H36A H 0.4314 0.4647 0.2884 0.037 Uiso 1 calc . .
H36B H 0.3749 0.3923 0.2242 0.037 Uiso 1 calc . .
O4 O 0.2652(5) 0.2153(4) 0.5026(3) 0.0390(13) Uani 1 d . .
H4 H 0.2339 0.1693 0.4781 0.058 Uiso 1 calc . .
O6 O 0.3499(4) 0.5057(3) 0.4584(3) 0.0329(12) Uani 1 d . .
H6 H 0.3702 0.5255 0.5009 0.049 Uiso 1 calc . .
O11 O 0.0242(5) 0.0086(3) 0.1533(3) 0.0423(14) Uani 1 d . .
H11 H 0.0024 0.0337 0.1171 0.063 Uiso 1 calc . .
O13 O 0.1805(5) 0.0828(4) 0.3982(3) 0.0397(13) Uani 1 d . .
H13 H 0.2329 0.0951 0.395 0.06 Uiso 1 calc . .
O18 O 0.0478(4) 0.3528(3) -0.0176(3) 0.0326(11) Uani 1 d . .
H18 H 0.0824 0.3976 0.0069 0.049 Uiso 1 calc . .
O20 O -0.0508(5) 0.0695(4) 0.0322(3) 0.0458(15) Uani 1 d . .
H20 H -0.0917 0.0522 -0.0074 0.069 Uiso 1 calc . .
O25 O 0.3432(4) 0.5377(3) 0.3274(3) 0.0294(11) Uani 1 d . .
H25 H 0.3362 0.5516 0.3652 0.044 Uiso 1 calc . .
O27 O 0.1791(4) 0.4656(3) 0.0832(2) 0.0270(10) Uani 1 d . .
H27 H 0.2277 0.4484 0.0839 0.04 Uiso 1 calc . .
C1 C 0.1958(6) 0.4336(4) 0.4002(4) 0.0266(14) Uani 1 d . .
C2 C 0.1287(6) 0.3585(5) 0.3874(4) 0.0295(15) Uani 1 d . .
H2 H 0.0685 0.3581 0.354 0.035 Uiso 1 calc . .
C3 C 0.1471(6) 0.2840(5) 0.4219(4) 0.0321(16) Uani 1 d . .
C4 C 0.2376(6) 0.2851(5) 0.4677(4) 0.0327(16) Uani 1 d . .
C5 C 0.3078(6) 0.3580(5) 0.4816(4) 0.0301(15) Uani 1 d . .
C6 C 0.2849(6) 0.4317(4) 0.4484(4) 0.0266(14) Uani 1 d . .
C7 C 0.0711(6) 0.2050(5) 0.4072(5) 0.0357(17) Uani 1 d . .
H7 H 0.0942 0.1667 0.4452 0.043 Uiso 1 calc . .
C8 C 0.0554(6) 0.1530(4) 0.3383(5) 0.0331(16) Uani 1 d . .
C9 C -0.0129(6) 0.1635(5) 0.2760(5) 0.0351(17) Uani 1 d . .
H9 H -0.0523 0.2034 0.2773 0.042 Uiso 1 calc . .
C10 C -0.0276(6) 0.1186(4) 0.2108(5) 0.0326(16) Uani 1 d . .
C11 C 0.0302(6) 0.0596(5) 0.2113(5) 0.0361(17) Uani 1 d . .
C12 C 0.0998(6) 0.0471(5) 0.2739(5) 0.0351(17) Uani 1 d . .
C13 C 0.1137(6) 0.0949(4) 0.3361(5) 0.0351(17) Uani 1 d . .
C14 C -0.1045(6) 0.1312(5) 0.1445(5) 0.0369(18) Uani 1 d . .
H14 H -0.1285 0.0733 0.1164 0.044 Uiso 1 calc . .
C15 C -0.0645(5) 0.1907(5) 0.1005(4) 0.0315(16) Uani 1 d . .
C16 C -0.0474(5) 0.2817(4) 0.1157(4) 0.0270(14) Uani 1 d . .
H16 H -0.0613 0.3047 0.1539 0.032 Uiso 1 calc . .
C17 C -0.0115(5) 0.3395(4) 0.0778(4) 0.0258(14) Uani 1 d . .
C18 C 0.0118(5) 0.3031(5) 0.0230(4) 0.0290(14) Uani 1 d . .
C19 C -0.0038(6) 0.2135(5) 0.0068(4) 0.0332(16) Uani 1 d . .
C20 C -0.0424(5) 0.1590(5) 0.0450(4) 0.0326(16) Uani 1 d . .
C21 C 0.0046(5) 0.4364(4) 0.0960(4) 0.0237(13) Uani 1 d . .
H21 H 0.0147 0.4641 0.0554 0.028 Uiso 1 calc . .
C22 C 0.0936(5) 0.4649(4) 0.1598(4) 0.0225(13) Uani 1 d . .
C23 C 0.0935(5) 0.4769(4) 0.2273(4) 0.0206(12) Uani 1 d . .
H23 H 0.0357 0.4687 0.2338 0.025 Uiso 1 calc . .
C24 C 0.1744(5) 0.5006(4) 0.2868(4) 0.0218(13) Uani 1 d . .
C25 C 0.2590(5) 0.5120(4) 0.2760(4) 0.0239(13) Uani 1 d . .
C26 C 0.2621(5) 0.5006(4) 0.2080(3) 0.0208(12) Uani 1 d . .
C27 C 0.1796(5) 0.4759(4) 0.1510(4) 0.0214(12) Uani 1 d . .
C28 C 0.1733(5) 0.5127(4) 0.3612(4) 0.0247(14) Uani 1 d . .
H28 H 0.2241 0.5621 0.3869 0.03 Uiso 1 calc . .
C29 C 0.4045(6) 0.3495(5) 0.5271(4) 0.0336(16) Uani 1 d . .
H29A H 0.4449 0.4071 0.5393 0.04 Uiso 1 calc . .
H29B H 0.404 0.3257 0.5713 0.04 Uiso 1 calc . .
C31 C 0.1570(7) -0.0220(5) 0.2707(5) 0.0389(18) Uani 1 d . .
H31A H 0.1158 -0.0745 0.2416 0.047 Uiso 1 calc . .
H31B H 0.1878 -0.038 0.3187 0.047 Uiso 1 calc . .
C33 C 0.0245(6) 0.1813(5) -0.0515(4) 0.0381(18) Uani 1 d . .
H33A H 0.0024 0.2148 -0.0925 0.046 Uiso 1 calc . .
H33B H -0.0037 0.1196 -0.0666 0.046 Uiso 1 calc . .
C35 C 0.3543(5) 0.5156(4) 0.1996(4) 0.0252(13) Uani 1 d . .
H35A H 0.3868 0.5752 0.2195 0.03 Uiso 1 calc . .
H35B H 0.3454 0.5098 0.149 0.03 Uiso 1 calc . .
C37 C 0.5299(6) 0.2649(5) 0.5331(5) 0.0358(17) Uani 1 d . .
H37A H 0.5773 0.3176 0.5533 0.043 Uiso 1 calc . .
H37B H 0.552 0.2294 0.5031 0.043 Uiso 1 calc . .
C38 C 0.5194(6) 0.2140(5) 0.5922(5) 0.0385(18) Uani 1 d . .
C39 C 0.4792(7) 0.1257(6) 0.5763(6) 0.047(2) Uani 1 d . .
H39 H 0.4604 0.0982 0.5298 0.057 Uiso 1 calc . .
C40 C 0.4676(8) 0.0794(6) 0.6310(6) 0.055(3) Uani 1 d . .
H40 H 0.4391 0.0201 0.621 0.067 Uiso 1 calc . .
C41 C 0.4966(8) 0.1175(8) 0.6989(6) 0.057(3) Uani 1 d . .
H41 H 0.4898 0.0846 0.7355 0.069 Uiso 1 calc . .
C42 C 0.5359(8) 0.2049(7) 0.7131(6) 0.054(2) Uani 1 d . .
H42 H 0.5544 0.2327 0.7594 0.065 Uiso 1 calc . .
C43 C 0.5482(7) 0.2516(6) 0.6593(5) 0.044(2) Uani 1 d . .
H43 H 0.5772 0.3108 0.6697 0.052 Uiso 1 calc . .
C44 C 0.2968(6) -0.0504(6) 0.2431(6) 0.046(2) Uani 1 d . .
H44A H 0.3272 -0.0599 0.293 0.055 Uiso 1 calc . .
H44B H 0.3454 -0.0229 0.2262 0.055 Uiso 1 calc . .
C45 C 0.2524(6) -0.1376(5) 0.2009(5) 0.0389(18) Uani 1 d . .
C46 C 0.2193(8) -0.2064(6) 0.2327(5) 0.049(2) Uani 1 d . .
H46 H 0.2237 -0.1973 0.2802 0.059 Uiso 1 calc . .
C47 C 0.1808(8) -0.2869(6) 0.1961(6) 0.055(3) Uani 1 d . .
H47 H 0.1566 -0.3326 0.2173 0.066 Uiso 1 calc . .
C48 C 0.1779(7) -0.2997(5) 0.1267(5) 0.048(2) Uani 1 d . .
H48 H 0.1529 -0.3552 0.1012 0.057 Uiso 1 calc . .
C49 C 0.2106(7) -0.2333(5) 0.0952(5) 0.047(2) Uani 1 d . .
H49 H 0.2077 -0.243 0.0481 0.057 Uiso 1 calc . .
C50 C 0.2485(6) -0.1506(6) 0.1326(5) 0.0394(18) Uani 1 d . .
H50 H 0.2711 -0.1045 0.1108 0.047 Uiso 1 calc . .
C51 C 0.1670(8) 0.1685(6) -0.0800(5) 0.045(2) Uani 1 d . .
H51A H 0.1463 0.1061 -0.0962 0.054 Uiso 1 calc . .
H51B H 0.2353 0.1795 -0.0582 0.054 Uiso 1 calc . .
C52 C 0.1380(6) 0.2206(6) -0.1425(5) 0.0374(17) Uani 1 d . .
C53 C 0.1812(11) 0.3056(7) -0.1357(6) 0.068(3) Uani 1 d . .
H53 H 0.2281 0.3302 -0.0924 0.082 Uiso 1 calc . .
C54 C 0.1567(12) 0.3548(8) -0.1913(6) 0.087(5) Uani 1 d . .
H54 H 0.1871 0.413 -0.1869 0.105 Uiso 1 calc . .
C55 C 0.0880(9) 0.3193(10) -0.2533(7) 0.077(4) Uani 1 d . .
H55 H 0.0703 0.3538 -0.2914 0.092 Uiso 1 calc . .
C56 C 0.0449(12) 0.2355(14) -0.2611(9) 0.095(5) Uani 1 d . .
H56 H -0.0037 0.2121 -0.3039 0.114 Uiso 1 calc . .
C57 C 0.0733(10) 0.1835(10) -0.2045(7) 0.076(4) Uani 1 d . .
H57 H 0.0474 0.1237 -0.2102 0.092 Uiso 1 calc . .
C58 C 0.4977(6) 0.4510(7) 0.2192(5) 0.043(2) Uani 1 d . .
H58A H 0.4794 0.4249 0.1702 0.051 Uiso 1 calc . .
H58B H 0.5369 0.4143 0.2505 0.051 Uiso 1 calc . .
C59 C 0.5535(6) 0.5401(7) 0.2267(5) 0.044(2) Uani 1 d . .
C60 C 0.5981(6) 0.5883(6) 0.2912(4) 0.0398(18) Uani 1 d . .
H60 H 0.5954 0.5637 0.3325 0.048 Uiso 1 calc . .
C61 C 0.6463(7) 0.6712(8) 0.2974(5) 0.052(2) Uani 1 d . .
H61 H 0.6763 0.7027 0.3425 0.063 Uiso 1 calc . .
C62 C 0.6511(10) 0.7083(10) 0.2388(5) 0.080(4) Uani 1 d . .
H62 H 0.688 0.7637 0.2434 0.096 Uiso 1 calc . .
C63 C 0.6026(12) 0.6652(9) 0.1738(6) 0.088(4) Uani 1 d . .
H63 H 0.5999 0.6936 0.133 0.105 Uiso 1 calc . .
C64 C 0.5572(9) 0.5802(9) 0.1666(5) 0.083(5) Uani 1 d . .
H64 H 0.5286 0.5491 0.1213 0.099 Uiso 1 calc . .
C65 C -0.0174(7) 0.2283(6) 0.4129(6) 0.047(2) Uani 1 d . .
H65A H -0.0027 0.2619 0.4582 0.07 Uiso 1 calc . .
H65B H -0.0612 0.1752 0.4096 0.07 Uiso 1 calc . .
H65C H -0.0451 0.2628 0.3747 0.07 Uiso 1 calc . .
C66 C -0.1868(6) 0.1607(6) 0.1566(6) 0.046(2) Uani 1 d . .
H66A H -0.2336 0.167 0.1113 0.069 Uiso 1 calc . .
H66B H -0.1661 0.2164 0.1857 0.069 Uiso 1 calc . .
H66C H -0.2136 0.1175 0.1807 0.069 Uiso 1 calc . .
C67 C -0.0802(5) 0.4671(5) 0.1045(4) 0.0326(16) Uani 1 d . .
H67A H -0.0666 0.53 0.1161 0.049 Uiso 1 calc . .
H67B H -0.0945 0.4389 0.1425 0.049 Uiso 1 calc . .
H67C H -0.1334 0.4518 0.0605 0.049 Uiso 1 calc . .
C68 C 0.0830(6) 0.5380(5) 0.3626(4) 0.0346(17) Uani 1 d . .
H68A H 0.0857 0.5446 0.4114 0.052 Uiso 1 calc . .
H68B H 0.0308 0.4926 0.3355 0.052 Uiso 1 calc . .
H68C H 0.0749 0.5928 0.3419 0.052 Uiso 1 calc . .
Cl1 Cl 0.3660(7) 0.1071(4) 0.3873(4) 0.0369(15) Uani 0.6 d A 1
Cl'1 Cl 0.3607(11) 0.1281(8) 0.3743(7) 0.056(3) Uani 0.4 d B 2
Cl2 Cl 0.19537(17) 0.05418(13) 0.08060(12) 0.0501(6) Uani 1 d . .
Cl3 Cl 0.29775(15) 0.34368(14) 0.05675(12) 0.0441(5) Uani 1 d . .
Cl4 Cl 0.51170(15) 0.41953(13) 0.40060(9) 0.0394(5) Uani 1 d . .
C1A C 0.6275(4) 0.3807(4) 0.0453(4) 0.053(2) Uani 1 d . .
Br1A Br 0.6607(3) 0.48993(19) 0.0140(2) 0.0377(7) Uani 0.65 d C 1
ClA' Cl 0.6380(12) 0.4773(11) 0.0042(12) 0.058(5) Uani 0.35 d C 2
Cl1A Cl 0.5096(6) 0.3634(11) 0.0365(8) 0.048(3) Uani 0.65 d C 1
BrA' Br 0.4975(5) 0.3541(8) 0.0306(6) 0.056(3) Uani 0.35 d C 2
Cl2A Cl 0.6962(2) 0.3820(4) 0.1347(2) 0.0985(15) Uani 1 d . .
Cl3A Cl 0.6526(3) 0.2996(2) -0.0035(3) 0.0975(14) Uani 1 d . .
C1B C 0.8293(4) 0.4823(4) 0.3915(3) 0.057(3) Uani 1 d . .
Br1B Br 0.71535(12) 0.43779(11) 0.40273(9) 0.0791(5) Uani 1 d . .
Cl1B Cl 0.86499(15) 0.59271(12) 0.42705(12) 0.0423(5) Uani 1 d . .
Cl2B Cl 0.9103(2) 0.4191(2) 0.43787(19) 0.0702(8) Uani 1 d . .
Cl3B Cl 0.8073(3) 0.4656(3) 0.30004(14) 0.0795(10) Uani 1 d . .
C1C C 0.2333(5) -0.1713(5) 0.4741(4) 0.071(3) Uani 1 d . .
Br1C Br 0.31518(10) -0.07851(8) 0.45657(8) 0.0696(4) Uani 1 d . .
Cl1C Cl 0.1236(3) -0.1430(5) 0.4494(3) 0.1183(19) Uani 1 d . .
Cl2C Cl 0.2283(3) -0.2625(2) 0.4192(3) 0.1035(14) Uani 1 d . .
Cl3C Cl 0.2794(4) -0.1863(3) 0.5634(2) 0.1089(16) Uani 1 d . .
C1D C 0.5695(9) 0.1658(7) 0.2410(8) 0.058(6) Uani 0.5 d D 1
Br1D Br 0.49052(16) 0.15455(12) 0.29476(10) 0.0473(5) Uani 0.5 d D 1
Cl1D Cl 0.6344(7) 0.0801(6) 0.2529(5) 0.084(2) Uani 0.5 d D 1
Cl2D Cl 0.6521(5) 0.2625(3) 0.2714(3) 0.0666(15) Uani 0.5 d D 1
Cl3D Cl 0.5034(9) 0.1739(8) 0.1521(6) 0.120(3) Uani 0.5 d D 1
C1D' C 0.5336(6) 0.1804(6) 0.2359(5) 0.061(7) Uani 0.5 d E 2
BrD' Br 0.4114(2) 0.1308(2) 0.17041(16) 0.0813(8) Uani 0.5 d E 2
Cl1' Cl 0.5279(6) 0.2499(5) 0.3039(4) 0.0792(18) Uani 0.5 d E 2
Cl2' Cl 0.5941(7) 0.2400(6) 0.1893(5) 0.097(2) Uani 0.5 d E 2
Cl3' Cl 0.5897(9) 0.0930(6) 0.2674(7) 0.118(3) Uani 0.5 d E 2
C1E C 0.3839(7) 0.0409(7) -0.0834(5) 0.085(9) Uani 0.5 d . .
Br1E Br 0.3289(3) 0.0316(3) -0.0119(2) 0.0952(10) Uani 0.5 d . .
Cl1E Cl 0.4807(7) 0.1241(7) -0.0441(7) 0.165(7) Uani 0.5 d . .
Cl2E Cl 0.3019(4) 0.0693(3) -0.1597(2) 0.0542(12) Uani 0.5 d . .
Cl3E Cl 0.4180(10) -0.0594(8) -0.0935(9) 0.203(9) Uani 0.5 d . .
C1F C 0.1454(12) 0.0759(8) 0.6049(12) 0.096(5) Uani 0.5 d F 1
H1F H 0.1181 0.048 0.5554 0.115 Uiso 0.5 calc F 1
Cl1F Cl 0.2657(9) 0.0793(11) 0.6331(8) 0.076(5) Uani 0.5 d F 1
Cl2F Cl 0.1218(3) 0.1818(2) 0.6034(3) 0.0446(10) Uani 0.5 d F 1
Cl3F Cl 0.0876(7) 0.0159(6) 0.6546(5) 0.075(2) Uani 0.5 d F 1
C1F' C 0.1347(8) 0.0704(10) 0.6108(4) 0.096(5) Uani 0.5 d G 2
H1F' H 0.1297 0.1331 0.6137 0.115 Uiso 0.5 calc G 2
Cl4F Cl 0.0493(5) 0.0201(4) 0.5304(3) 0.084(2) Uani 0.5 d G 2
Cl5F Cl 0.2488(6) 0.0645(11) 0.6141(6) 0.053(3) Uani 0.5 d G 2
Cl6F Cl 0.1140(6) 0.0270(7) 0.6841(4) 0.070(2) Uani 0.5 d G 2
O1W O 0.3068(9) 0.2876(7) 0.2015(6) 0.042(3) Uani 0.5 d H 1
O2W O 0.2131(13) 0.2622(10) 0.2178(12) 0.077(5) Uani 0.5 d I 2
O3W O 0.5173(12) 0.1101(12) -0.1150(10) 0.068(5) Uani 0.5 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'
N N 0.0311 0.018 '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
C29 N30 C37 113.7(6) .
C29 N30 H30A 108.8 .
C37 N30 H30A 108.8 .
C29 N30 H30B 108.8 .
C37 N30 H30B 108.8 .
H30A N30 H30B 107.7 .
C44 N32 C31 113.0(7) .
C44 N32 H32A 109 .
C31 N32 H32A 109 .
C44 N32 H32B 109 .
C31 N32 H32B 109 .
H32A N32 H32B 107.8 .
C51 N34 C33 115.9(7) .
C51 N34 H34A 108.3 .
C33 N34 H34A 108.3 .
C51 N34 H34B 108.3 .
C33 N34 H34B 108.3 .
H34A N34 H34B 107.4 .
C58 N36 C35 113.4(6) .
C58 N36 H36A 108.9 .
C35 N36 H36A 108.9 .
C58 N36 H36B 108.9 .
C35 N36 H36B 108.9 .
H36A N36 H36B 107.7 .
C4 O4 H4 109.5 .
C6 O6 H6 109.5 .
C11 O11 H11 109.5 .
C13 O13 H13 109.5 .
C18 O18 H18 109.5 .
C20 O20 H20 109.5 .
C25 O25 H25 109.5 .
C27 O27 H27 109.5 .
C2 C1 C6 117.5(6) .
C2 C1 C28 120.9(7) .
C6 C1 C28 121.5(6) .
C1 C2 C3 122.5(8) .
C1 C2 H2 118.8 .
C3 C2 H2 118.8 .
C4 C3 C2 117.3(7) .
C4 C3 C7 122.3(7) .
C2 C3 C7 120.3(8) .
O4 C4 C5 114.7(8) .
O4 C4 C3 122.9(7) .
C5 C4 C3 122.4(7) .
C4 C5 C6 118.0(7) .
C4 C5 C29 117.8(7) .
C6 C5 C29 124.0(7) .
O6 C6 C5 121.7(7) .
O6 C6 C1 116.1(6) .
C5 C6 C1 122.1(7) .
C3 C7 C8 111.5(6) .
C3 C7 C65 112.2(7) .
C8 C7 C65 113.4(8) .
C3 C7 H7 106.4 .
C8 C7 H7 106.4 .
C65 C7 H7 106.4 .
C9 C8 C13 117.9(8) .
C9 C8 C7 122.3(7) .
C13 C8 C7 119.7(8) .
C10 C9 C8 124.0(8) .
C10 C9 H9 118 .
C8 C9 H9 118 .
C9 C10 C11 116.3(8) .
C9 C10 C14 121.8(7) .
C11 C10 C14 121.8(8) .
O11 C11 C12 114.8(7) .
O11 C11 C10 124.3(8) .
C12 C11 C10 121.0(8) .
C11 C12 C13 120.6(8) .
C11 C12 C31 117.7(8) .
C13 C12 C31 121.7(8) .
O13 C13 C8 118.2(8) .
O13 C13 C12 121.5(7) .
C8 C13 C12 120.2(8) .
C10 C14 C15 109.4(6) .
C10 C14 C66 114.5(8) .
C15 C14 C66 112.8(7) .
C10 C14 H14 106.5 .
C15 C14 H14 106.5 .
C66 C14 H14 106.5 .
C20 C15 C16 116.8(7) .
C20 C15 C14 122.5(7) .
C16 C15 C14 120.7(7) .
C17 C16 C15 123.7(7) .
C17 C16 H16 118.1 .
C15 C16 H16 118.1 .
C16 C17 C18 116.7(6) .
C16 C17 C21 121.5(7) .
C18 C17 C21 121.8(7) .
O18 C18 C17 122.3(6) .
O18 C18 C19 116.7(7) .
C17 C18 C19 121.0(7) .
C20 C19 C18 119.8(7) .
C20 C19 C33 123.3(7) .
C18 C19 C33 116.9(8) .
C19 C20 O20 119.3(7) .
C19 C20 C15 121.9(7) .
O20 C20 C15 118.4(7) .
C17 C21 C22 110.1(5) .
C17 C21 C67 112.5(6) .
C22 C21 C67 113.4(6) .
C17 C21 H21 106.8 .
C22 C21 H21 106.8 .
C67 C21 H21 106.8 .
C23 C22 C27 117.8(6) .
C23 C22 C21 122.4(6) .
C27 C22 C21 119.8(6) .
C24 C23 C22 123.4(6) .
C24 C23 H23 118.3 .
C22 C23 H23 118.3 .
C23 C24 C25 117.4(6) .
C23 C24 C28 122.8(6) .
C25 C24 C28 119.8(6) .
O25 C25 C24 124.8(6) .
O25 C25 C26 114.1(6) .
C24 C25 C26 121.0(6) .
C27 C26 C25 119.1(6) .
C27 C26 C35 122.3(6) .
C25 C26 C35 118.6(6) .
O27 C27 C26 121.1(6) .
O27 C27 C22 117.5(6) .
C26 C27 C22 121.3(6) .
C1 C28 C24 111.2(5) .
C1 C28 C68 112.1(6) .
C24 C28 C68 112.7(6) .
C1 C28 H28 106.8 .
C24 C28 H28 106.8 .
C68 C28 H28 106.8 .
N30 C29 C5 109.2(6) .
N30 C29 H29A 109.8 .
C5 C29 H29A 109.8 .
N30 C29 H29B 109.8 .
C5 C29 H29B 109.8 .
H29A C29 H29B 108.3 .
C12 C31 N32 110.9(6) .
C12 C31 H31A 109.5 .
N32 C31 H31A 109.5 .
C12 C31 H31B 109.5 .
N32 C31 H31B 109.5 .
H31A C31 H31B 108.1 .
C19 C33 N34 109.2(6) .
C19 C33 H33A 109.8 .
N34 C33 H33A 109.8 .
C19 C33 H33B 109.8 .
N34 C33 H33B 109.8 .
H33A C33 H33B 108.3 .
C26 C35 N36 110.8(5) .
C26 C35 H35A 109.5 .
N36 C35 H35A 109.5 .
C26 C35 H35B 109.5 .
N36 C35 H35B 109.5 .
H35A C35 H35B 108.1 .
N30 C37 C38 112.5(7) .
N30 C37 H37A 109.1 .
C38 C37 H37A 109.1 .
N30 C37 H37B 109.1 .
C38 C37 H37B 109.1 .
H37A C37 H37B 107.8 .
C43 C38 C39 120.2(9) .
C43 C38 C37 121.5(7) .
C39 C38 C37 118.3(8) .
C38 C39 C40 118.0(10) .
C38 C39 H39 121 .
C40 C39 H39 121 .
C39 C40 C41 121.8(9) .
C39 C40 H40 119.1 .
C41 C40 H40 119.1 .
C42 C41 C40 119.0(9) .
C42 C41 H41 120.5 .
C40 C41 H41 120.5 .
C41 C42 C43 119.9(10) .
C41 C42 H42 120.1 .
C43 C42 H42 120.1 .
C38 C43 C42 121.1(9) .
C38 C43 H43 119.4 .
C42 C43 H43 119.4 .
N32 C44 C45 114.4(7) .
N32 C44 H44A 108.7 .
C45 C44 H44A 108.7 .
N32 C44 H44B 108.7 .
C45 C44 H44B 108.7 .
H44A C44 H44B 107.6 .
C46 C45 C50 119.9(8) .
C46 C45 C44 119.9(9) .
C50 C45 C44 120.1(9) .
C45 C46 C47 121.1(10) .
C45 C46 H46 119.4 .
C47 C46 H46 119.4 .
C48 C47 C46 118.5(10) .
C48 C47 H47 120.8 .
C46 C47 H47 120.8 .
C47 C48 C49 121.0(8) .
C47 C48 H48 119.5 .
C49 C48 H48 119.5 .
C48 C49 C50 120.2(8) .
C48 C49 H49 119.9 .
C50 C49 H49 119.9 .
C45 C50 C49 119.2(8) .
C45 C50 H50 120.4 .
C49 C50 H50 120.4 .
N34 C51 C52 111.7(7) .
N34 C51 H51A 109.3 .
C52 C51 H51A 109.3 .
N34 C51 H51B 109.3 .
C52 C51 H51B 109.3 .
H51A C51 H51B 107.9 .
C57 C52 C53 120.7(10) .
C57 C52 C51 120.7(9) .
C53 C52 C51 118.6(9) .
C54 C53 C52 120.2(12) .
C54 C53 H53 119.9 .
C52 C53 H53 119.9 .
C55 C54 C53 119.6(12) .
C55 C54 H54 120.2 .
C53 C54 H54 120.2 .
C54 C55 C56 121.1(13) .
C54 C55 H55 119.5 .
C56 C55 H55 119.5 .
C55 C56 C57 119.2(15) .
C55 C56 H56 120.4 .
C57 C56 H56 120.4 .
C52 C57 C56 119.0(13) .
C52 C57 H57 120.5 .
C56 C57 H57 120.5 .
N36 C58 C59 113.1(7) .
N36 C58 H58A 109 .
C59 C58 H58A 109 .
N36 C58 H58B 109 .
C59 C58 H58B 109 .
H58A C58 H58B 107.8 .
C60 C59 C64 117.1(10) .
C60 C59 C58 122.1(8) .
C64 C59 C58 120.7(8) .
C59 C60 C61 121.8(9) .
C59 C60 H60 119.1 .
C61 C60 H60 119.1 .
C62 C61 C60 120.3(10) .
C62 C61 H61 119.8 .
C60 C61 H61 119.8 .
C63 C62 C61 119.6(11) .
C63 C62 H62 120.2 .
C61 C62 H62 120.2 .
C62 C63 C64 120.7(11) .
C62 C63 H63 119.6 .
C64 C63 H63 119.6 .
C59 C64 C63 120.1(10) .
C59 C64 H64 119.9 .
C63 C64 H64 119.9 .
C7 C65 H65A 109.5 .
C7 C65 H65B 109.5 .
H65A C65 H65B 109.5 .
C7 C65 H65C 109.5 .
H65A C65 H65C 109.5 .
H65B C65 H65C 109.5 .
C14 C66 H66A 109.5 .
C14 C66 H66B 109.5 .
H66A C66 H66B 109.5 .
C14 C66 H66C 109.5 .
H66A C66 H66C 109.5 .
H66B C66 H66C 109.5 .
C21 C67 H67A 109.5 .
C21 C67 H67B 109.5 .
H67A C67 H67B 109.5 .
C21 C67 H67C 109.5 .
H67A C67 H67C 109.5 .
H67B C67 H67C 109.5 .
C28 C68 H68A 109.5 .
C28 C68 H68B 109.5 .
H68A C68 H68B 109.5 .
C28 C68 H68C 109.5 .
H68A C68 H68C 109.5 .
H68B C68 H68C 109.5 .
Cl3A C1A Cl2A 108.7(5) .
Cl3A C1A Cl1A 112.2(6) .
Cl2A C1A Cl1A 109.1(6) .
Cl3A C1A ClA' 106.9(10) .
Cl2A C1A ClA' 118.0(8) .
Cl3A C1A Br1A 108.1(4) .
Cl2A C1A Br1A 108.4(4) .
Cl1A C1A Br1A 110.3(7) .
Cl3A C1A BrA' 107.7(5) .
Cl2A C1A BrA' 111.5(5) .
ClA' C1A BrA' 103.6(8) .
Cl2B C1B Cl3B 110.0(4) .
Cl2B C1B Cl1B 110.9(3) .
Cl3B C1B Cl1B 114.3(4) .
Cl2B C1B Br1B 106.7(3) .
Cl3B C1B Br1B 105.6(3) .
Cl1B C1B Br1B 109.0(3) .
Cl1C C1C Cl3C 113.1(5) .
Cl1C C1C Cl2C 108.9(5) .
Cl3C C1C Cl2C 112.5(5) .
Cl1C C1C Br1C 108.0(4) .
Cl3C C1C Br1C 107.5(4) .
Cl2C C1C Br1C 106.5(4) .
Cl3D C1D Cl2D 107.0(9) .
Cl3D C1D Cl1D 113.7(10) .
Cl2D C1D Cl1D 105.8(7) .
Cl3D C1D Br1D 109.5(8) .
Cl2D C1D Br1D 110.1(8) .
Cl1D C1D Br1D 110.7(8) .
Cl2' C1D' Cl1' 109.1(7) .
Cl2' C1D' Cl3' 108.5(8) .
Cl1' C1D' Cl3' 112.8(8) .
Cl2' C1D' BrD' 108.2(6) .
Cl1' C1D' BrD' 111.4(6) .
Cl3' C1D' BrD' 106.7(6) .
Cl2E C1E Cl3E 114.9(7) .
Cl2E C1E Cl1E 113.0(7) .
Cl3E C1E Cl1E 111.4(7) .
Cl2E C1E Br1E 107.8(5) .
Cl3E C1E Br1E 106.4(8) .
Cl1E C1E Br1E 102.3(7) .
O3W Cl1E C1E 90.9(8) .
Cl2F C1F Cl3F 109.3(8) .
Cl2F C1F Cl1F 109.7(11) .
Cl3F C1F Cl1F 115.6(10) .
Cl2F C1F H1F 107.3 .
Cl3F C1F H1F 107.3 .
Cl1F C1F H1F 107.3 .
Cl6F C1F' Cl5F 111.2(7) .
Cl6F C1F' Cl4F 111.2(5) .
Cl5F C1F' Cl4F 112.1(7) .
Cl6F C1F' H1F' 107.3 .
Cl5F C1F' H1F' 107.3 .
Cl4F C1F' H1F' 107.3 .
Cl4F Cl4F C1F' 162.5(9) 2_556
Cl4F Cl4F Cl5F 163.1(8) 2_556
Cl4F Cl4F Cl6F 132.2(7) 2_556
Cl5F Cl4F Cl6F 59.9(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N30 C29 1.487(10) .
N30 C37 1.505(11) .
N30 H30A 0.99 .
N30 H30B 0.99 .
N32 C44 1.503(11) .
N32 C31 1.539(12) .
N32 H32A 0.99 .
N32 H32B 0.99 .
N34 C51 1.493(12) .
N34 C33 1.488(11) .
N34 H34A 0.99 .
N34 H34B 0.99 .
N36 C58 1.492(10) .
N36 C35 1.519(9) .
N36 H36A 0.99 .
N36 H36B 0.99 .
O4 C4 1.373(9) .
O4 H4 0.84 .
O6 C6 1.381(10) .
O6 H6 0.84 .
O11 C11 1.368(11) .
O11 H11 0.84 .
O13 C13 1.375(11) .
O13 H13 0.84 .
O18 C18 1.362(10) .
O18 H18 0.84 .
O20 C20 1.397(9) .
O20 H20 0.84 .
O25 C25 1.357(9) .
O25 H25 0.84 .
O27 C27 1.380(8) .
O27 H27 0.84 .
C1 C2 1.404(11) .
C1 C6 1.406(11) .
C1 C28 1.523(8) .
C2 C3 1.406(10) .
C2 H2 0.95 .
C3 C4 1.398(13) .
C3 C7 1.524(11) .
C4 C5 1.406(12) .
C5 C6 1.394(10) .
C5 C29 1.507(12) .
C7 C8 1.517(12) .
C7 C65 1.527(13) .
C7 H7 1 .
C8 C9 1.382(13) .
C8 C13 1.395(12) .
C9 C10 1.406(12) .
C9 H9 0.95 .
C10 C11 1.389(12) .
C10 C14 1.511(12) .
C11 C12 1.405(12) .
C12 C13 1.378(13) .
C12 C31 1.521(11) .
C14 C15 1.532(11) .
C14 C66 1.526(12) .
C14 H14 1 .
C15 C20 1.388(12) .
C15 C16 1.414(10) .
C16 C17 1.392(10) .
C16 H16 0.95 .
C17 C18 1.413(11) .
C17 C21 1.514(9) .
C18 C19 1.397(11) .
C19 C20 1.387(13) .
C19 C33 1.499(11) .
C21 C22 1.529(9) .
C21 C67 1.539(10) .
C21 H21 1 .
C22 C23 1.381(10) .
C22 C27 1.407(10) .
C23 C24 1.403(10) .
C23 H23 0.95 .
C24 C25 1.403(10) .
C24 C28 1.526(9) .
C25 C26 1.409(10) .
C26 C27 1.392(10) .
C26 C35 1.496(9) .
C28 C68 1.535(10) .
C28 H28 1 .
C29 H29A 0.99 .
C29 H29B 0.99 .
C31 H31A 0.99 .
C31 H31B 0.99 .
C33 H33A 0.99 .
C33 H33B 0.99 .
C35 H35A 0.99 .
C35 H35B 0.99 .
C37 C38 1.513(12) .
C37 H37A 0.99 .
C37 H37B 0.99 .
C38 C43 1.359(14) .
C38 C39 1.409(12) .
C39 C40 1.404(15) .
C39 H39 0.95 .
C40 C41 1.375(18) .
C40 H40 0.95 .
C41 C42 1.391(17) .
C41 H41 0.95 .
C42 C43 1.395(15) .
C42 H42 0.95 .
C43 H43 0.95 .
C44 C45 1.516(11) .
C44 H44A 0.99 .
C44 H44B 0.99 .
C45 C46 1.405(14) .
C45 C50 1.377(13) .
C46 C47 1.377(14) .
C46 H46 0.95 .
C47 C48 1.404(16) .
C47 H47 0.95 .
C48 C49 1.371(9) .
C48 H48 0.95 .
C49 C50 1.411(13) .
C49 H49 0.95 .
C50 H50 0.95 .
C51 C52 1.513(13) .
C51 H51A 0.99 .
C51 H51B 0.99 .
C52 C57 1.355(16) .
C52 C53 1.381(15) .
C53 C54 1.373(9) .
C53 H53 0.95 .
C54 C55 1.372(19) .
C54 H54 0.95 .
C55 C56 1.36(2) .
C55 H55 0.95 .
C56 C57 1.42(2) .
C56 H56 0.95 .
C57 H57 0.95 .
C58 C59 1.505(15) .
C58 H58A 0.99 .
C58 H58B 0.99 .
C59 C60 1.383(13) .
C59 C64 1.413(14) .
C60 C61 1.381(15) .
C60 H60 0.95 .
C61 C62 1.368(9) .
C61 H61 0.95 .
C62 C63 1.365(9) .
C62 H62 0.95 .
C63 C64 1.39(2) .
C63 H63 0.95 .
C64 H64 0.95 .
C65 H65A 0.98 .
C65 H65B 0.98 .
C65 H65C 0.98 .
C66 H66A 0.98 .
C66 H66B 0.98 .
C66 H66C 0.98 .
C67 H67A 0.98 .
C67 H67B 0.98 .
C67 H67C 0.98 .
C68 H68A 0.98 .
C68 H68B 0.98 .
C68 H68C 0.98 .
C1A Cl3A 1.756(7) .
C1A Cl2A 1.761(7) .
C1A Cl1A 1.769(9) .
C1A ClA' 1.776(10) .
C1A Br1A 1.915(7) .
C1A BrA' 1.928(9) .
C1B Cl2B 1.764(6) .
C1B Cl3B 1.775(6) .
C1B Cl1B 1.780(6) .
C1B Br1B 1.908(6) .
C1C Cl1C 1.748(8) .
C1C Cl3C 1.749(8) .
C1C Cl2C 1.757(8) .
C1C Br1C 1.920(8) .
C1D Cl3D 1.768(10) .
C1D Cl2D 1.770(10) .
C1D Cl1D 1.781(10) .
C1D Br1D 1.910(18) .
C1D' Cl2' 1.760(9) .
C1D' Cl1' 1.763(9) .
C1D' Cl3' 1.766(9) .
C1D' BrD' 1.934(9) .
C1E Cl2E 1.764(9) .
C1E Cl3E 1.764(9) .
C1E Cl1E 1.766(9) .
C1E Br1E 1.933(9) .
Cl1E O3W 1.75(2) .
C1F Cl2F 1.757(10) .
C1F Cl3F 1.785(10) .
C1F Cl1F 1.760(10) .
C1F H1F 1 .
C1F' Cl6F 1.774(5) .
C1F' Cl5F 1.782(10) .
C1F' Cl4F 1.775(5) .
C1F' H1F' 1 .
Cl4F Cl4F 1.622(11) 2_556
Cl4F Cl5F 2.950(8) .
Cl4F Cl6F 2.929(7) .
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_4
C6 C1 C2 C3 1.6(10) .
C28 C1 C2 C3 179.4(6) .
C1 C2 C3 C4 -3.4(11) .
C1 C2 C3 C7 178.6(7) .
C2 C3 C4 O4 -177.6(7) .
C7 C3 C4 O4 0.4(12) .
C2 C3 C4 C5 2.4(11) .
C7 C3 C4 C5 -179.7(7) .
O4 C4 C5 C6 -179.6(6) .
C3 C4 C5 C6 0.5(11) .
O4 C4 C5 C29 4.9(10) .
C3 C4 C5 C29 -175.0(7) .
C4 C5 C6 O6 -179.1(6) .
C29 C5 C6 O6 -3.9(11) .
C4 C5 C6 C1 -2.5(10) .
C29 C5 C6 C1 172.7(7) .
C2 C1 C6 O6 178.3(6) .
C28 C1 C6 O6 0.4(9) .
C2 C1 C6 C5 1.5(10) .
C28 C1 C6 C5 -176.4(6) .
C4 C3 C7 C8 -99.6(9) .
C2 C3 C7 C8 78.3(9) .
C4 C3 C7 C65 131.9(8) .
C2 C3 C7 C65 -50.2(10) .
C3 C7 C8 C9 -95.9(9) .
C65 C7 C8 C9 31.9(10) .
C3 C7 C8 C13 81.4(9) .
C65 C7 C8 C13 -150.8(7) .
C13 C8 C9 C10 0.5(11) .
C7 C8 C9 C10 177.9(7) .
C8 C9 C10 C11 1.3(11) .
C8 C9 C10 C14 178.8(7) .
C9 C10 C11 O11 178.1(7) .
C14 C10 C11 O11 0.6(12) .
C9 C10 C11 C12 -0.7(11) .
C14 C10 C11 C12 -178.2(7) .
O11 C11 C12 C13 179.5(7) .
C10 C11 C12 C13 -1.6(12) .
O11 C11 C12 C31 -1.9(11) .
C10 C11 C12 C31 177.0(7) .
C9 C8 C13 O13 -178.6(6) .
C7 C8 C13 O13 4.0(10) .
C9 C8 C13 C12 -2.9(10) .
C7 C8 C13 C12 179.7(7) .
C11 C12 C13 O13 179.0(7) .
C31 C12 C13 O13 0.5(12) .
C11 C12 C13 C8 3.5(11) .
C31 C12 C13 C8 -175.0(7) .
C9 C10 C14 C15 101.7(9) .
C11 C10 C14 C15 -80.9(9) .
C9 C10 C14 C66 -26.0(10) .
C11 C10 C14 C66 151.4(7) .
C10 C14 C15 C20 97.3(9) .
C66 C14 C15 C20 -134.1(9) .
C10 C14 C15 C16 -82.1(9) .
C66 C14 C15 C16 46.5(11) .
C20 C15 C16 C17 0.9(11) .
C14 C15 C16 C17 -179.7(7) .
C15 C16 C17 C18 -2.4(11) .
C15 C16 C17 C21 179.4(7) .
C16 C17 C18 O18 -179.7(7) .
C21 C17 C18 O18 -1.6(11) .
C16 C17 C18 C19 2.1(11) .
C21 C17 C18 C19 -179.8(6) .
O18 C18 C19 C20 -178.5(7) .
C17 C18 C19 C20 -0.3(11) .
O18 C18 C19 C33 2.6(10) .
C17 C18 C19 C33 -179.2(7) .
C18 C19 C20 O20 -174.9(7) .
C33 C19 C20 O20 4.0(12) .
C18 C19 C20 C15 -1.4(12) .
C33 C19 C20 C15 177.4(8) .
C16 C15 C20 C19 1.2(12) .
C14 C15 C20 C19 -178.3(7) .
C16 C15 C20 O20 174.6(7) .
C14 C15 C20 O20 -4.8(12) .
C16 C17 C21 C22 78.6(8) .
C18 C17 C21 C22 -99.5(8) .
C16 C17 C21 C67 -49.0(9) .
C18 C17 C21 C67 133.0(7) .
C17 C21 C22 C23 -96.9(7) .
C67 C21 C22 C23 30.1(9) .
C17 C21 C22 C27 80.2(8) .
C67 C21 C22 C27 -152.8(6) .
C27 C22 C23 C24 1.0(9) .
C21 C22 C23 C24 178.1(6) .
C22 C23 C24 C25 -0.3(9) .
C22 C23 C24 C28 -179.3(6) .
C23 C24 C25 O25 177.7(6) .
C28 C24 C25 O25 -3.4(9) .
C23 C24 C25 C26 0.5(9) .
C28 C24 C25 C26 179.5(6) .
O25 C25 C26 C27 -178.8(6) .
C24 C25 C26 C27 -1.4(9) .
O25 C25 C26 C35 1.2(9) .
C24 C25 C26 C35 178.6(6) .
C25 C26 C27 O27 178.8(6) .
C35 C26 C27 O27 -1.3(10) .
C25 C26 C27 C22 2.1(9) .
C35 C26 C27 C22 -177.9(6) .
C23 C22 C27 O27 -178.6(5) .
C21 C22 C27 O27 4.1(8) .
C23 C22 C27 C26 -1.9(9) .
C21 C22 C27 C26 -179.1(6) .
C2 C1 C28 C24 -78.3(8) .
C6 C1 C28 C24 99.5(8) .
C2 C1 C28 C68 48.9(9) .
C6 C1 C28 C68 -133.3(7) .
C23 C24 C28 C1 100.3(7) .
C25 C24 C28 C1 -78.7(8) .
C23 C24 C28 C68 -26.6(8) .
C25 C24 C28 C68 154.5(6) .
C37 N30 C29 C5 -169.7(6) .
C4 C5 C29 N30 68.8(9) .
C6 C5 C29 N30 -106.4(8) .
C11 C12 C31 N32 77.9(9) .
C13 C12 C31 N32 -103.5(9) .
C44 N32 C31 C12 172.6(7) .
C20 C19 C33 N34 -105.0(9) .
C18 C19 C33 N34 73.9(9) .
C51 N34 C33 C19 -175.4(7) .
C27 C26 C35 N36 -116.4(7) .
C25 C26 C35 N36 63.6(8) .
C58 N36 C35 C26 168.7(6) .
C29 N30 C37 C38 62.7(9) .
N30 C37 C38 C43 -101.7(9) .
N30 C37 C38 C39 78.6(10) .
C43 C38 C39 C40 1.8(15) .
C37 C38 C39 C40 -178.5(9) .
C38 C39 C40 C41 -1.7(17) .
C39 C40 C41 C42 1.9(18) .
C40 C41 C42 C43 -2.1(17) .
C39 C38 C43 C42 -2.2(15) .
C37 C38 C43 C42 178.2(9) .
C41 C42 C43 C38 2.3(17) .
C31 N32 C44 C45 63.8(11) .
N32 C44 C45 C46 -90.9(11) .
N32 C44 C45 C50 92.2(11) .
C50 C45 C46 C47 -1.6(15) .
C44 C45 C46 C47 -178.4(9) .
C45 C46 C47 C48 2.1(16) .
C46 C47 C48 C49 -1.6(16) .
C47 C48 C49 C50 0.5(15) .
C46 C45 C50 C49 0.4(14) .
C44 C45 C50 C49 177.3(8) .
C48 C49 C50 C45 0.1(14) .
C33 N34 C51 C52 56.9(10) .
N34 C51 C52 C57 -105.2(12) .
N34 C51 C52 C53 77.2(12) .
C57 C52 C53 C54 2(2) .
C51 C52 C53 C54 180.0(12) .
C52 C53 C54 C55 1(2) .
C53 C54 C55 C56 -1(2) .
C54 C55 C56 C57 -2(3) .
C53 C52 C57 C56 -5(2) .
C51 C52 C57 C56 177.2(13) .
C55 C56 C57 C52 5(3) .
C35 N36 C58 C59 50.2(9) .
N36 C58 C59 C60 66.6(12) .
N36 C58 C59 C64 -109.2(11) .
C64 C59 C60 C61 -1.7(16) .
C58 C59 C60 C61 -177.6(9) .
C59 C60 C61 C62 0.1(18) .
C60 C61 C62 C63 5(2) .
C61 C62 C63 C64 -8(3) .
C60 C59 C64 C63 -1(2) .
C58 C59 C64 C63 174.7(13) .
C62 C63 C64 C59 6(3) .
Cl2E C1E Cl1E O3W -68.9(10) .
Cl3E C1E Cl1E O3W 62.2(12) .
Br1E C1E Cl1E O3W 175.5(10) .
Cl6F C1F' Cl4F Cl4F 47(3) 2_556
Cl5F C1F' Cl4F Cl4F 172(2) 2_556
Cl6F C1F' Cl4F Cl5F -125.2(14) .
Cl5F C1F' Cl4F Cl6F 125.2(14) .
Cl6F C1F' Cl5F Cl4F 125.2(12) .
Cl5F C1F' Cl6F Cl4F -125.7(14) .
