#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/22/1512214.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_1512214
loop_
_publ_author_name
'Aav, Riina'
'Shmatova, Elena'
'Reile, Indrek'
'Borissova, Maria'
'Topić, Filip'
'Rissanen, Kari'
_publ_section_title
;
 New Chiral Cyclohexylhemicucurbit[6]uril
;
_journal_issue                   14
_journal_name_full               'Organic Letters'
_journal_page_first              3786
_journal_paper_doi               10.1021/ol401766a
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C48 H72 N12 O6), 7(C Cl4)'
_chemical_formula_sum            'C103 H144 Cl28 N24 O12'
_chemical_formula_weight         2903.01
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.62503(15)
_cell_length_b                   17.42571(16)
_cell_length_c                   94.3127(10)
_cell_measurement_reflns_used    11260
_cell_measurement_temperature    123.0(1)
_cell_measurement_theta_max      71.2919
_cell_measurement_theta_min      3.2775
_cell_volume                     27322.7(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0467
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       113
_diffrn_reflns_limit_l_min       -112
_diffrn_reflns_number            26058
_diffrn_reflns_point_group_measured_fraction_full 0.750
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.743
_diffrn_reflns_theta_min         4.689
_exptl_absorpt_coefficient_mu    5.621
_exptl_absorpt_correction_T_max  0.596
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.36.21
(release 14-08-2012 CrysAlis171 .NET) (compiled Sep 14 2012,17:21:16)
Numerical absorption correction based on gaussian integration over a
multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12016
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.785
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 4824 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.042(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1775
_refine_ls_number_reflns         18553
_refine_ls_number_restraints     3370
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0847
_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)+(0.0581P)²+388.2816P+0.0100sinθ]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.430
_reflns_Friedel_fraction_full    0.489
_reflns_Friedel_fraction_max     0.489
_reflns_number_gt                17287
_reflns_number_total             18553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol401766a_si_002.cif
_cod_data_source_block           aav1c
_cod_database_code               1512214
#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.
;
_shelx_estimated_absorpt_t_min   0.259
_shelx_estimated_absorpt_t_max   0.590
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.2231(7) 0.3559(6) 0.03241(11) 0.0317(19) Uani 1 1 d . U . . .
C2A C 0.1982(7) 0.4865(7) 0.02890(11) 0.031(2) Uani 1 1 d . U . . .
H2A H 0.2339 0.5103 0.0362 0.037 Uiso 1 1 calc R U . . .
C3A C 0.1265(7) 0.4507(7) 0.03610(12) 0.032(2) Uani 1 1 d . U . . .
H3A H 0.0859 0.4372 0.0287 0.039 Uiso 1 1 calc R U . . .
C4A C 0.0889(7) 0.5072(7) 0.04621(12) 0.036(2) Uani 1 1 d . U . . .
H4A1 H 0.1289 0.5251 0.0533 0.043 Uiso 1 1 calc R U . . .
H4A2 H 0.0432 0.4834 0.0513 0.043 Uiso 1 1 calc R U . . .
C5A C 0.0598(7) 0.5744(7) 0.03696(13) 0.037(2) Uani 1 1 d . U . . .
H5A1 H 0.0152 0.5564 0.0308 0.045 Uiso 1 1 calc R U . . .
H5A2 H 0.0383 0.6153 0.0432 0.045 Uiso 1 1 calc R U . . .
C6A C 0.1258(7) 0.6083(7) 0.02759(12) 0.034(2) Uani 1 1 d . U . . .
H6A1 H 0.1654 0.6351 0.0337 0.041 Uiso 1 1 calc R U . . .
H6A2 H 0.1016 0.6469 0.0212 0.041 Uiso 1 1 calc R U . . .
C7A C 0.1698(8) 0.5480(7) 0.01867(12) 0.037(2) Uani 1 1 d . U . . .
H7A1 H 0.1331 0.5257 0.0115 0.044 Uiso 1 1 calc R U . . .
H7A2 H 0.2162 0.5714 0.0137 0.044 Uiso 1 1 calc R U . . .
C8A C 0.1137(7) 0.3236(6) 0.04935(12) 0.032(2) Uani 1 1 d . U . . .
H8A1 H 0.1312 0.2714 0.0465 0.038 Uiso 1 1 calc R U . . .
H8A2 H 0.0562 0.3291 0.0468 0.038 Uiso 1 1 calc R U . . .
C9A C 0.0574(6) 0.3538(6) 0.07301(11) 0.0265(18) Uani 1 1 d . U . . .
C10A C 0.1755(6) 0.2818(6) 0.07282(12) 0.0279(19) Uani 1 1 d . U . . .
H10A H 0.1551 0.2281 0.0719 0.034 Uiso 1 1 calc R U . . .
C11A C 0.1593(6) 0.3096(6) 0.08773(11) 0.0233(18) Uani 1 1 d . U . . .
H11A H 0.1928 0.3563 0.0895 0.028 Uiso 1 1 calc R U . . .
C12A C 0.1848(6) 0.2477(6) 0.09810(12) 0.029(2) Uani 1 1 d . U . . .
H12A H 0.1562 0.1991 0.0960 0.035 Uiso 1 1 calc R U . . .
H12B H 0.1721 0.2634 0.1079 0.035 Uiso 1 1 calc R U . . .
C13A C 0.2773(7) 0.2369(7) 0.09626(13) 0.033(2) Uani 1 1 d . U . . .
H13A H 0.3053 0.2829 0.0999 0.040 Uiso 1 1 calc R U . . .
H13B H 0.2950 0.1923 0.1019 0.040 Uiso 1 1 calc R U . . .
C14A C 0.3014(7) 0.2243(7) 0.08070(13) 0.036(2) Uani 1 1 d . U . . .
H14A H 0.2851 0.1718 0.0779 0.043 Uiso 1 1 calc R U . . .
H14B H 0.3608 0.2271 0.0800 0.043 Uiso 1 1 calc R U . . .
C15A C 0.2649(7) 0.2820(7) 0.06988(13) 0.034(2) Uani 1 1 d . U . . .
H15A H 0.2877 0.3339 0.0713 0.041 Uiso 1 1 calc R U . . .
H15B H 0.2760 0.2653 0.0600 0.041 Uiso 1 1 calc R U . . .
C16A C 0.0351(6) 0.3717(6) 0.09847(11) 0.0259(19) Uani 1 1 d . U . . .
H16A H -0.0224 0.3775 0.0960 0.031 Uiso 1 1 calc R U . . .
H16B H 0.0379 0.3383 0.1069 0.031 Uiso 1 1 calc R U . . .
C17A C 0.1382(6) 0.4518(6) 0.10964(11) 0.0231(17) Uani 1 1 d . U . . .
C18A C 0.0615(6) 0.5103(6) 0.09224(11) 0.0251(18) Uani 1 1 d . U . . .
H18A H 0.0921 0.4958 0.0835 0.030 Uiso 1 1 calc R U . . .
C19A C 0.1102(6) 0.5713(6) 0.10028(11) 0.0272(19) Uani 1 1 d . U . . .
H19A H 0.0756 0.5930 0.1080 0.033 Uiso 1 1 calc R U . . .
C20A C 0.1332(7) 0.6356(6) 0.09037(12) 0.031(2) Uani 1 1 d . U . . .
H20A H 0.1663 0.6156 0.0825 0.038 Uiso 1 1 calc R U . . .
H20B H 0.1646 0.6751 0.0955 0.038 Uiso 1 1 calc R U . . .
C21A C 0.0557(7) 0.6697(7) 0.08474(14) 0.036(2) Uani 1 1 d . U . . .
H21A H 0.0687 0.7095 0.0776 0.044 Uiso 1 1 calc R U . . .
H21B H 0.0266 0.6949 0.0926 0.044 Uiso 1 1 calc R U . . .
C22A C 0.0010(7) 0.6094(6) 0.07797(13) 0.036(2) Uani 1 1 d . U . . .
H22A H -0.0501 0.6342 0.0751 0.043 Uiso 1 1 calc R U . . .
H22B H 0.0272 0.5895 0.0693 0.043 Uiso 1 1 calc R U . . .
C23A C -0.0178(6) 0.5424(6) 0.08780(13) 0.032(2) Uani 1 1 d . U . . .
H23A H -0.0486 0.5602 0.0962 0.038 Uiso 1 1 calc R U . . .
H23B H -0.0499 0.5030 0.0828 0.038 Uiso 1 1 calc R U . . .
C24A C 0.2365(6) 0.5527(6) 0.11522(9) 0.0193(17) Uani 1 1 d . U . . .
H24A H 0.2480 0.5171 0.1231 0.023 Uiso 1 1 calc R U . . .
H24B H 0.2200 0.6025 0.1193 0.023 Uiso 1 1 calc R U . . .
C25A C 0.3399(6) 0.6366(6) 0.10486(10) 0.0200(17) Uani 1 1 d . U . . .
C26A C 0.3765(6) 0.5093(6) 0.10749(10) 0.0210(17) Uani 1 1 d . U . . .
H26A H 0.3981 0.5090 0.1174 0.025 Uiso 1 1 calc R U . . .
C27A C 0.4378(6) 0.5487(6) 0.09790(11) 0.0243(18) Uani 1 1 d . U . . .
H27A H 0.4232 0.5374 0.0878 0.029 Uiso 1 1 calc R U . . .
C28A C 0.5210(6) 0.5172(6) 0.10058(11) 0.028(2) Uani 1 1 d . U . . .
H28A H 0.5364 0.5243 0.1106 0.033 Uiso 1 1 calc R U . . .
H28B H 0.5611 0.5434 0.0945 0.033 Uiso 1 1 calc R U . . .
C29A C 0.5161(6) 0.4301(6) 0.09682(12) 0.030(2) Uani 1 1 d . U . . .
H29A H 0.5095 0.4246 0.0864 0.036 Uiso 1 1 calc R U . . .
H29B H 0.5674 0.4051 0.0995 0.036 Uiso 1 1 calc R U . . .
C30A C 0.4462(6) 0.3880(6) 0.10431(11) 0.0251(19) Uani 1 1 d . U . . .
H30A H 0.4593 0.3832 0.1145 0.030 Uiso 1 1 calc R U . . .
H30B H 0.4422 0.3354 0.1004 0.030 Uiso 1 1 calc R U . . .
C31A C 0.3631(6) 0.4276(6) 0.10287(11) 0.0234(19) Uani 1 1 d . U . . .
H31A H 0.3440 0.4256 0.0929 0.028 Uiso 1 1 calc R U . . .
H31B H 0.3228 0.4022 0.1090 0.028 Uiso 1 1 calc R U . . .
C32A C 0.4598(6) 0.6914(6) 0.09327(11) 0.0247(19) Uani 1 1 d . U . . .
H32A H 0.4426 0.7409 0.0975 0.030 Uiso 1 1 calc R U . . .
H32B H 0.5185 0.6866 0.0948 0.030 Uiso 1 1 calc R U . . .
C33A C 0.4841(6) 0.6448(6) 0.06887(11) 0.0252(18) Uani 1 1 d . U . . .
C34A C 0.3626(6) 0.7083(6) 0.07242(11) 0.0247(18) Uani 1 1 d . U . . .
H34A H 0.3259 0.6663 0.0757 0.030 Uiso 1 1 calc R U . . .
C35A C 0.3789(6) 0.6984(6) 0.05657(11) 0.0276(19) Uani 1 1 d . U . . .
H35A H 0.4057 0.7460 0.0530 0.033 Uiso 1 1 calc R U . . .
C36A C 0.2990(6) 0.6890(6) 0.04883(12) 0.030(2) Uani 1 1 d . U . . .
H36A H 0.2686 0.6449 0.0527 0.036 Uiso 1 1 calc R U . . .
H36B H 0.3081 0.6804 0.0386 0.036 Uiso 1 1 calc R U . . .
C37A C 0.2524(6) 0.7642(7) 0.05123(12) 0.032(2) Uani 1 1 d . U . . .
H37A H 0.1985 0.7593 0.0469 0.039 Uiso 1 1 calc R U . . .
H37B H 0.2810 0.8064 0.0463 0.039 Uiso 1 1 calc R U . . .
C38A C 0.2420(6) 0.7858(6) 0.06709(11) 0.029(2) Uani 1 1 d . U . . .
H38A H 0.2183 0.8377 0.0678 0.034 Uiso 1 1 calc R U . . .
H38B H 0.2043 0.7493 0.0716 0.034 Uiso 1 1 calc R U . . .
C39A C 0.3231(6) 0.7845(6) 0.07522(12) 0.027(2) Uani 1 1 d . U . . .
H39A H 0.3582 0.8267 0.0719 0.032 Uiso 1 1 calc R U . . .
H39B H 0.3136 0.7911 0.0855 0.032 Uiso 1 1 calc R U . . .
C40A C 0.4730(7) 0.6068(7) 0.04363(11) 0.032(2) Uani 1 1 d . U . . .
H40A H 0.4661 0.6442 0.0358 0.038 Uiso 1 1 calc R U . . .
H40B H 0.5314 0.5988 0.0451 0.038 Uiso 1 1 calc R U . . .
C41A C 0.3907(7) 0.5252(7) 0.02744(11) 0.034(2) Uani 1 1 d . U . . .
C42A C 0.4736(7) 0.4611(7) 0.04285(12) 0.033(2) Uani 1 1 d . U . . .
H42A H 0.5232 0.4565 0.0369 0.040 Uiso 1 1 calc R U . . .
C43A C 0.4108(7) 0.4049(7) 0.03729(12) 0.033(2) Uani 1 1 d . U . . .
H43A H 0.3658 0.4013 0.0443 0.039 Uiso 1 1 calc R U . . .
C44A C 0.4469(8) 0.3263(7) 0.03525(14) 0.042(2) Uani 1 1 d . U . . .
H44A H 0.4919 0.3286 0.0284 0.050 Uiso 1 1 calc R U . . .
H44B H 0.4059 0.2902 0.0316 0.050 Uiso 1 1 calc R U . . .
C45A C 0.4780(8) 0.2993(7) 0.05005(14) 0.044(3) Uani 1 1 d . U . . .
H45A H 0.4312 0.2877 0.0562 0.053 Uiso 1 1 calc R U . . .
H45B H 0.5089 0.2512 0.0488 0.053 Uiso 1 1 calc R U . . .
C46A C 0.5313(9) 0.3586(7) 0.05749(15) 0.046(3) Uani 1 1 d . U . . .
H46A H 0.5837 0.3611 0.0525 0.055 Uiso 1 1 calc R U . . .
H46B H 0.5416 0.3411 0.0673 0.055 Uiso 1 1 calc R U . . .
C47A C 0.4945(8) 0.4398(7) 0.05800(12) 0.038(2) Uani 1 1 d . U . . .
H47A H 0.4457 0.4402 0.0640 0.046 Uiso 1 1 calc R U . . .
H47B H 0.5337 0.4768 0.0620 0.046 Uiso 1 1 calc R U . . .
C48A C 0.3163(7) 0.4198(7) 0.01613(11) 0.034(2) Uani 1 1 d . U . . .
H48A H 0.3303 0.3676 0.0128 0.041 Uiso 1 1 calc R U . . .
H48B H 0.3112 0.4529 0.0077 0.041 Uiso 1 1 calc R U . . .
N1A N 0.2373(6) 0.4163(5) 0.02326(10) 0.0329(18) Uani 1 1 d . U . . .
N2A N 0.1604(6) 0.3799(5) 0.04166(10) 0.0337(18) Uani 1 1 d . U . . .
N3A N 0.1230(5) 0.3326(5) 0.06461(10) 0.0287(17) Uani 1 1 d . U . . .
N4A N 0.0751(5) 0.3329(5) 0.08689(9) 0.0259(16) Uani 1 1 d . U . . .
N5A N 0.0660(5) 0.4463(5) 0.10227(9) 0.0240(16) Uani 1 1 d . U . . .
N6A N 0.1714(5) 0.5223(5) 0.10681(8) 0.0216(15) Uani 1 1 d . U . . .
N7A N 0.3089(5) 0.5635(5) 0.10686(8) 0.0193(15) Uani 1 1 d . U . . .
N8A N 0.4195(5) 0.6294(5) 0.10076(9) 0.0228(15) Uani 1 1 d . U . . .
N9A N 0.4446(5) 0.6937(5) 0.07808(9) 0.0247(16) Uani 1 1 d . U . . .
N10A N 0.4370(5) 0.6376(5) 0.05668(9) 0.0262(16) Uani 1 1 d . U . . .
N11A N 0.4352(6) 0.5339(5) 0.03973(9) 0.0315(17) Uani 1 1 d . U . . .
N12A N 0.3826(6) 0.4484(6) 0.02470(9) 0.0345(18) Uani 1 1 d . U . . .
O1A O 0.2555(5) 0.2936(5) 0.03234(9) 0.0403(18) Uani 1 1 d . U . . .
O2A O -0.0043(4) 0.3840(4) 0.06875(8) 0.0318(16) Uani 1 1 d . U . . .
O3A O 0.1671(4) 0.4019(4) 0.11751(7) 0.0267(15) Uani 1 1 d . U . . .
O4A O 0.3040(4) 0.6966(4) 0.10632(7) 0.0251(14) Uani 1 1 d . U . . .
O5A O 0.5490(4) 0.6143(4) 0.07116(8) 0.0290(16) Uani 1 1 d . U . . .
O6A O 0.3636(5) 0.5780(5) 0.02011(8) 0.0363(18) Uani 1 1 d . U . . .
C1B C 0.6483(6) 0.2153(5) 0.14124(9) 0.0180(16) Uani 1 1 d . U . . .
C2B C 0.7155(5) 0.2711(6) 0.15996(10) 0.0182(16) Uani 1 1 d . U . . .
H2B H 0.6800 0.2565 0.1681 0.022 Uiso 1 1 calc R U . . .
C3B C 0.6735(6) 0.3322(6) 0.15132(10) 0.0212(17) Uani 1 1 d . U . . .
H3B H 0.7130 0.3537 0.1444 0.025 Uiso 1 1 calc R U . . .
C4B C 0.6448(6) 0.3978(6) 0.16100(11) 0.0243(19) Uani 1 1 d . U . . .
H4B1 H 0.6081 0.3781 0.1684 0.029 Uiso 1 1 calc R U . . .
H4B2 H 0.6163 0.4375 0.1554 0.029 Uiso 1 1 calc R U . . .
C5B C 0.7226(6) 0.4313(6) 0.16776(11) 0.026(2) Uani 1 1 d . U . . .
H5B1 H 0.7551 0.4561 0.1602 0.031 Uiso 1 1 calc R U . . .
H5B2 H 0.7074 0.4715 0.1747 0.031 Uiso 1 1 calc R U . . .
C6B C 0.7749(6) 0.3705(6) 0.17534(11) 0.0246(19) Uani 1 1 d . U . . .
H6B1 H 0.8256 0.3949 0.1785 0.029 Uiso 1 1 calc R U . . .
H6B2 H 0.7460 0.3520 0.1839 0.029 Uiso 1 1 calc R U . . .
C7B C 0.7952(6) 0.3019(6) 0.16589(10) 0.0232(19) Uani 1 1 d . U . . .
H7B1 H 0.8228 0.2616 0.1715 0.028 Uiso 1 1 calc R U . . .
H7B2 H 0.8310 0.3179 0.1581 0.028 Uiso 1 1 calc R U . . .
C8B C 0.5577(6) 0.3187(5) 0.13396(10) 0.0194(17) Uani 1 1 d . U . . .
H8B1 H 0.5509 0.2837 0.1258 0.023 Uiso 1 1 calc R U . . .
H8B2 H 0.5777 0.3685 0.1304 0.023 Uiso 1 1 calc R U . . .
C9B C 0.4487(6) 0.4027(6) 0.14283(10) 0.0208(17) Uani 1 1 d . U . . .
C10B C 0.4134(6) 0.2764(6) 0.13918(10) 0.0239(18) Uani 1 1 d . U . . .
H10B H 0.3946 0.2793 0.1291 0.029 Uiso 1 1 calc R U . . .
C11B C 0.3494(6) 0.3146(6) 0.14854(10) 0.0232(17) Uani 1 1 d . U . . .
H11B H 0.3613 0.3027 0.1587 0.028 Uiso 1 1 calc R U . . .
C12B C 0.2663(7) 0.2833(6) 0.14487(11) 0.028(2) Uani 1 1 d . U . . .
H12C H 0.2531 0.2940 0.1348 0.033 Uiso 1 1 calc R U . . .
H12D H 0.2247 0.3072 0.1509 0.033 Uiso 1 1 calc R U . . .
C13B C 0.2703(6) 0.1963(6) 0.14752(12) 0.030(2) Uani 1 1 d . U . . .
H13C H 0.2744 0.1873 0.1579 0.036 Uiso 1 1 calc R U . . .
H13D H 0.2194 0.1729 0.1442 0.036 Uiso 1 1 calc R U . . .
C14B C 0.3399(6) 0.1557(6) 0.14026(12) 0.030(2) Uani 1 1 d . U . . .
H14C H 0.3298 0.1550 0.1299 0.035 Uiso 1 1 calc R U . . .
H14D H 0.3415 0.1018 0.1436 0.035 Uiso 1 1 calc R U . . .
C15B C 0.4229(6) 0.1928(6) 0.14300(11) 0.0252(19) Uani 1 1 d . U . . .
H15C H 0.4384 0.1872 0.1531 0.030 Uiso 1 1 calc R U . . .
H15D H 0.4647 0.1685 0.1370 0.030 Uiso 1 1 calc R U . . .
C16B C 0.3270(6) 0.4557(6) 0.15378(10) 0.0235(18) Uani 1 1 d . U . . .
H16C H 0.3453 0.5056 0.1500 0.028 Uiso 1 1 calc R U . . .
H16D H 0.2685 0.4518 0.1519 0.028 Uiso 1 1 calc R U . . .
C17B C 0.2957(6) 0.4069(6) 0.17780(11) 0.0228(17) Uani 1 1 d . U . . .
C18B C 0.4166(6) 0.4706(6) 0.17545(11) 0.0228(18) Uani 1 1 d . U . . .
H18B H 0.4550 0.4295 0.1725 0.027 Uiso 1 1 calc R U . . .
C19B C 0.3969(6) 0.4606(6) 0.19105(11) 0.0250(18) Uani 1 1 d . U . . .
H19B H 0.3688 0.5080 0.1944 0.030 Uiso 1 1 calc R U . . .
C20B C 0.4744(6) 0.4515(6) 0.19952(12) 0.028(2) Uani 1 1 d . U . . .
H20C H 0.5063 0.4077 0.1959 0.034 Uiso 1 1 calc R U . . .
H20D H 0.4623 0.4425 0.2097 0.034 Uiso 1 1 calc R U . . .
C21B C 0.5209(6) 0.5273(6) 0.19759(12) 0.030(2) Uani 1 1 d . U . . .
H21C H 0.4913 0.5688 0.2025 0.036 Uiso 1 1 calc R U . . .
H21D H 0.5742 0.5223 0.2022 0.036 Uiso 1 1 calc R U . . .
C22B C 0.5332(7) 0.5506(6) 0.18211(12) 0.032(2) Uani 1 1 d . U . . .
H22C H 0.5736 0.5160 0.1778 0.038 Uiso 1 1 calc R U . . .
H22D H 0.5553 0.6033 0.1818 0.038 Uiso 1 1 calc R U . . .
C23B C 0.4555(6) 0.5481(6) 0.17299(11) 0.027(2) Uani 1 1 d . U . . .
H23C H 0.4184 0.5898 0.1759 0.032 Uiso 1 1 calc R U . . .
H23D H 0.4688 0.5547 0.1628 0.032 Uiso 1 1 calc R U . . .
C24B C 0.2988(6) 0.3697(6) 0.20309(10) 0.0244(19) Uani 1 1 d . U . . .
H24C H 0.3045 0.4071 0.2109 0.029 Uiso 1 1 calc R U . . .
H24D H 0.2408 0.3631 0.2011 0.029 Uiso 1 1 calc R U . . .
C25B C 0.3745(6) 0.2867(6) 0.22003(11) 0.0247(18) Uani 1 1 d . U . . .
C26B C 0.2949(6) 0.2239(6) 0.20351(11) 0.0265(18) Uani 1 1 d . U . . .
H26B H 0.2421 0.2201 0.2086 0.032 Uiso 1 1 calc R U . . .
C27B C 0.3539(6) 0.1671(6) 0.21025(10) 0.0251(18) Uani 1 1 d . U . . .
H27B H 0.4018 0.1620 0.2039 0.030 Uiso 1 1 calc R U . . .
C28B C 0.3148(6) 0.0894(6) 0.21174(11) 0.028(2) Uani 1 1 d . U . . .
H28C H 0.2667 0.0931 0.2179 0.034 Uiso 1 1 calc R U . . .
H28D H 0.3528 0.0525 0.2161 0.034 Uiso 1 1 calc R U . . .
C29B C 0.2905(6) 0.0623(6) 0.19670(12) 0.029(2) Uani 1 1 d . U . . .
H29C H 0.3397 0.0487 0.1914 0.035 Uiso 1 1 calc R U . . .
H29D H 0.2572 0.0154 0.1975 0.035 Uiso 1 1 calc R U . . .
C30B C 0.2434(7) 0.1227(6) 0.18829(12) 0.034(2) Uani 1 1 d . U . . .
H30C H 0.2375 0.1048 0.1784 0.040 Uiso 1 1 calc R U . . .
H30D H 0.1887 0.1272 0.1924 0.040 Uiso 1 1 calc R U . . .
C31B C 0.2824(7) 0.2022(7) 0.18817(11) 0.031(2) Uani 1 1 d . U . . .
H31C H 0.3345 0.2006 0.1831 0.038 Uiso 1 1 calc R U . . .
H31D H 0.2469 0.2398 0.1834 0.038 Uiso 1 1 calc R U . . .
C32B C 0.4392(6) 0.1793(6) 0.23253(10) 0.0233(19) Uani 1 1 d . U . . .
H32C H 0.4226 0.1275 0.2357 0.028 Uiso 1 1 calc R U . . .
H32D H 0.4419 0.2125 0.2410 0.028 Uiso 1 1 calc R U . . .
C33B C 0.5367(7) 0.1142(6) 0.21699(10) 0.0266(18) Uani 1 1 d . U . . .
C34B C 0.5648(6) 0.2422(6) 0.22151(10) 0.0236(17) Uani 1 1 d . U . . .
H34B H 0.5330 0.2683 0.2139 0.028 Uiso 1 1 calc R U . . .
C35B C 0.6381(6) 0.2063(6) 0.21485(10) 0.0247(18) Uani 1 1 d . U . . .
H35B H 0.6755 0.1904 0.2226 0.030 Uiso 1 1 calc R U . . .
C36B C 0.6818(6) 0.2635(6) 0.20539(10) 0.027(2) Uani 1 1 d . U . . .
H36C H 0.6453 0.2832 0.1979 0.033 Uiso 1 1 calc R U . . .
H36D H 0.7288 0.2390 0.2008 0.033 Uiso 1 1 calc R U . . .
C37B C 0.7092(7) 0.3294(7) 0.21523(11) 0.033(2) Uani 1 1 d . U . . .
H37C H 0.7512 0.3100 0.2218 0.039 Uiso 1 1 calc R U . . .
H37D H 0.7333 0.3707 0.2094 0.039 Uiso 1 1 calc R U . . .
C38B C 0.6391(7) 0.3629(7) 0.22402(11) 0.030(2) Uani 1 1 d . U . . .
H38C H 0.6610 0.4010 0.2308 0.036 Uiso 1 1 calc R U . . .
H38D H 0.6020 0.3903 0.2176 0.036 Uiso 1 1 calc R U . . .
C39B C 0.5915(7) 0.3028(6) 0.23230(11) 0.029(2) Uani 1 1 d . U . . .
H39C H 0.5441 0.3266 0.2369 0.035 Uiso 1 1 calc R U . . .
H39D H 0.6256 0.2792 0.2397 0.035 Uiso 1 1 calc R U . . .
C40B C 0.6514(6) 0.0798(6) 0.20119(11) 0.027(2) Uani 1 1 d . U . . .
H40C H 0.7081 0.0845 0.2043 0.033 Uiso 1 1 calc R U . . .
H40D H 0.6324 0.0277 0.2037 0.033 Uiso 1 1 calc R U . . .
C41B C 0.7154(6) 0.1094(6) 0.17841(11) 0.0240(18) Uani 1 1 d . U . . .
C42B C 0.5982(6) 0.0386(6) 0.17694(11) 0.0251(18) Uani 1 1 d . U . . .
H42B H 0.6189 -0.0151 0.1778 0.030 Uiso 1 1 calc R U . . .
C43B C 0.6184(6) 0.0690(6) 0.16235(10) 0.0228(18) Uani 1 1 d . U . . .
H43B H 0.5856 0.1160 0.1605 0.027 Uiso 1 1 calc R U . . .
C44B C 0.5984(6) 0.0094(6) 0.15138(11) 0.027(2) Uani 1 1 d . U . . .
H44C H 0.6276 -0.0390 0.1534 0.032 Uiso 1 1 calc R U . . .
H44D H 0.6135 0.0275 0.1418 0.032 Uiso 1 1 calc R U . . .
C45B C 0.5061(7) -0.0032(7) 0.15239(12) 0.032(2) Uani 1 1 d . U . . .
H45C H 0.4783 0.0430 0.1488 0.039 Uiso 1 1 calc R U . . .
H45D H 0.4909 -0.0470 0.1463 0.039 Uiso 1 1 calc R U . . .
C46B C 0.4774(6) -0.0193(7) 0.16767(12) 0.034(2) Uani 1 1 d . U . . .
H46C H 0.4178 -0.0189 0.1678 0.040 Uiso 1 1 calc R U . . .
H46D H 0.4951 -0.0715 0.1704 0.040 Uiso 1 1 calc R U . . .
C47B C 0.5080(7) 0.0379(7) 0.17883(12) 0.032(2) Uani 1 1 d . U . . .
H47C H 0.4852 0.0896 0.1772 0.039 Uiso 1 1 calc R U . . .
H47D H 0.4933 0.0209 0.1885 0.039 Uiso 1 1 calc R U . . .
C48B C 0.7480(6) 0.1332(6) 0.15337(10) 0.0234(18) Uani 1 1 d . U . . .
H48C H 0.8044 0.1393 0.1565 0.028 Uiso 1 1 calc R U . . .
H48D H 0.7486 0.1013 0.1447 0.028 Uiso 1 1 calc R U . . .
N1B N 0.7162(5) 0.2086(5) 0.14976(8) 0.0192(15) Uani 1 1 d . U . . .
N2B N 0.6156(5) 0.2867(5) 0.14362(8) 0.0195(14) Uani 1 1 d . U . . .
N3B N 0.4810(5) 0.3299(5) 0.14082(8) 0.0199(15) Uani 1 1 d . U . . .
N4B N 0.3671(5) 0.3950(5) 0.14590(8) 0.0220(15) Uani 1 1 d . U . . .
N5B N 0.3390(5) 0.4563(5) 0.16894(9) 0.0214(15) Uani 1 1 d . U . . .
N6B N 0.3393(5) 0.3998(5) 0.19033(9) 0.0246(16) Uani 1 1 d . U . . .
N7B N 0.3332(5) 0.2966(5) 0.20735(9) 0.0239(16) Uani 1 1 d . U . . .
N8B N 0.3778(5) 0.2097(5) 0.22299(9) 0.0256(16) Uani 1 1 d . U . . .
N9B N 0.5198(5) 0.1743(5) 0.22626(9) 0.0252(16) Uani 1 1 d . U . . .
N10B N 0.6027(5) 0.1368(5) 0.20862(9) 0.0268(16) Uani 1 1 d . U . . .
N11B N 0.6470(5) 0.0895(5) 0.18606(9) 0.0255(16) Uani 1 1 d . U . . .
N12B N 0.7034(5) 0.0918(5) 0.16444(8) 0.0214(15) Uani 1 1 d . U . . .
O1B O 0.6241(4) 0.1665(4) 0.13288(7) 0.0223(14) Uani 1 1 d . U . . .
O2B O 0.4877(4) 0.4627(4) 0.14194(7) 0.0264(15) Uani 1 1 d . U . . .
O3B O 0.2304(4) 0.3774(4) 0.17497(7) 0.0265(15) Uani 1 1 d . U . . .
O4B O 0.3985(4) 0.3384(4) 0.22763(8) 0.0289(16) Uani 1 1 d . U . . .
O5B O 0.5026(5) 0.0528(4) 0.21651(8) 0.0325(16) Uani 1 1 d . U . . .
O6B O 0.7758(4) 0.1381(4) 0.18344(7) 0.0299(16) Uani 1 1 d . U . . .
C1C C 0.7793(5) 0.5332(5) 0.04908(9) 0.044(2) Uani 1 1 d D U . . .
Cl1C Cl 0.85556(19) 0.47894(19) 0.05714(4) 0.0472(8) Uani 1 1 d D U . . .
Cl2C Cl 0.8196(3) 0.6209(2) 0.04315(4) 0.0615(10) Uani 1 1 d D U . . .
Cl3C Cl 0.70116(19) 0.5519(2) 0.06098(4) 0.0556(9) Uani 1 1 d D U . . .
Cl4C Cl 0.7396(3) 0.4807(2) 0.03474(4) 0.0672(11) Uani 1 1 d D U . . .
C1D C 0.7687(5) 0.4540(5) 0.11379(9) 0.035(2) Uani 1 1 d D U . . .
Cl1D Cl 0.70048(17) 0.49916(17) 0.12536(3) 0.0383(6) Uani 1 1 d D U . . .
Cl2D Cl 0.75970(19) 0.4939(2) 0.09671(3) 0.0486(8) Uani 1 1 d D U . . .
Cl3D Cl 0.7484(2) 0.35500(16) 0.11297(3) 0.0411(7) Uani 1 1 d D U . . .
Cl4D Cl 0.86739(17) 0.4669(2) 0.12010(4) 0.0491(8) Uani 1 1 d D U . . .
C1E C 0.0044(5) 0.2258(5) 0.14052(8) 0.0311(19) Uani 1 1 d D U . . .
Cl1E Cl -0.09167(15) 0.23968(19) 0.13311(3) 0.0389(7) Uani 1 1 d D U . . .
Cl2E Cl 0.07095(16) 0.29387(17) 0.13344(3) 0.0358(6) Uani 1 1 d D U . . .
Cl3E Cl -0.00003(19) 0.23800(18) 0.15910(3) 0.0400(7) Uani 1 1 d D U . . .
Cl4E Cl 0.0377(2) 0.13213(17) 0.13672(3) 0.0446(7) Uani 1 1 d D U . . .
C1F C 0.0050(5) 0.2915(5) 0.20251(9) 0.038(2) Uani 1 1 d D U . . .
Cl1F Cl -0.07272(17) 0.23483(17) 0.19516(3) 0.0385(6) Uani 1 1 d D U . . .
Cl2F Cl 0.08101(18) 0.3069(2) 0.18997(3) 0.0442(7) Uani 1 1 d D U . . .
Cl3F Cl -0.0348(2) 0.38080(18) 0.20764(3) 0.0532(8) Uani 1 1 d D U . . .
Cl4F Cl 0.0456(2) 0.2439(2) 0.21737(3) 0.0545(9) Uani 1 1 d D U . . .
C1G C 0.6399(8) 0.3755(7) -0.00069(13) 0.056(3) Uani 0.45 1 d D U P A 1
Cl1G Cl 0.6504(7) 0.3286(7) 0.01575(8) 0.052(2) Uani 0.45 1 d D U P A 1
Cl2G Cl 0.5370(6) 0.3942(6) -0.00361(15) 0.059(2) Uani 0.45 1 d D U P A 1
Cl3G Cl 0.6929(7) 0.4629(4) 0.00040(8) 0.075(2) Uani 0.45 1 d D U P A 1
Cl4G Cl 0.6793(6) 0.3186(5) -0.01439(8) 0.0527(19) Uani 0.45 1 d D U P A 1
C1H C 0.6124(11) 0.3188(9) -0.00389(18) 0.057(3) Uani 0.26 1 d D U P B 2
Cl1H Cl 0.6721(10) 0.3568(9) -0.01754(14) 0.058(3) Uani 0.26 1 d D U P B 2
Cl2H Cl 0.5220(10) 0.3716(10) -0.0028(3) 0.059(3) Uani 0.26 1 d D U P B 2
Cl3H Cl 0.6641(13) 0.3224(14) 0.01236(16) 0.062(3) Uani 0.26 1 d D U P B 2
Cl4H Cl 0.5876(10) 0.2238(7) -0.00846(15) 0.065(3) Uani 0.26 1 d D U P B 2
C1I C 0.8646(13) 0.3609(12) 0.0065(2) 0.078(3) Uani 0.18 1 d D U P C 3
Cl1I Cl 0.8942(15) 0.2995(13) -0.0073(2) 0.077(4) Uani 0.18 1 d D U P C 3
Cl2I Cl 0.8947(14) 0.3235(13) 0.02296(18) 0.073(3) Uani 0.18 1 d D U P C 3
Cl3I Cl 0.9164(15) 0.4482(11) 0.0045(2) 0.079(4) Uani 0.18 1 d D U P C 3
Cl4I Cl 0.7591(11) 0.3629(14) 0.0055(2) 0.080(4) Uani 0.18 1 d D U P C 3
C1J C 0.9367(7) 0.3241(7) 0.00801(12) 0.072(3) Uani 0.61 1 d D U P D 4
Cl1J Cl 0.9069(4) 0.3843(4) 0.02177(8) 0.0747(18) Uani 0.61 1 d D U P D 4
Cl2J Cl 1.0418(4) 0.3237(4) 0.00806(7) 0.0620(16) Uani 0.61 1 d D U P D 4
Cl3J Cl 0.8907(6) 0.2347(4) 0.01141(6) 0.080(2) Uani 0.61 1 d D U P D 4
Cl4J Cl 0.9065(6) 0.3518(5) -0.00894(7) 0.086(2) Uani 0.61 1 d D U P D 4
C1K C 0.8456(8) 0.0894(8) 0.24294(14) 0.062(3) Uani 0.4 1 d D U P E 1
Cl1K Cl 0.7417(6) 0.1006(7) 0.24570(14) 0.061(3) Uani 0.4 1 d D U P E 1
Cl2K Cl 0.9032(7) 0.1064(6) 0.25831(12) 0.069(3) Uani 0.4 1 d D U P E 1
Cl3K Cl 0.8624(7) -0.0073(5) 0.23844(9) 0.063(2) Uani 0.4 1 d D U P E 1
Cl4K Cl 0.8731(6) 0.1461(6) 0.22823(10) 0.068(2) Uani 0.4 1 d D U P E 1
C1L C 0.8460(13) 0.1203(11) 0.2462(2) 0.065(3) Uani 0.19 1 d D U P F 2
Cl1L Cl 0.8930(13) 0.0737(10) 0.2605(2) 0.053(3) Uani 0.19 1 d D U P F 2
Cl2L Cl 0.8759(15) 0.2170(9) 0.2455(2) 0.080(5) Uani 0.19 1 d D U P F 2
Cl3L Cl 0.7412(12) 0.1213(15) 0.2486(3) 0.065(3) Uani 0.19 1 d D U P F 2
Cl4L Cl 0.8705(14) 0.0774(12) 0.22991(19) 0.074(3) Uani 0.19 1 d D U P F 2
C1M C 0.6821(9) -0.0362(9) 0.24625(17) 0.038(2) Uani 0.29 1 d D U P G 3
Cl1M Cl 0.6040(9) -0.0334(9) 0.23375(16) 0.041(3) Uani 0.29 1 d D U P G 3
Cl2M Cl 0.7620(7) -0.0933(8) 0.24008(13) 0.043(3) Uani 0.29 1 d D U P G 3
Cl3M Cl 0.6431(11) -0.0743(10) 0.26211(15) 0.035(3) Uani 0.29 1 d D U P G 3
Cl4M Cl 0.7182(9) 0.0572(7) 0.24920(15) 0.066(3) Uani 0.29 1 d D U P G 3
C1N C 0.6278(8) -0.1137(8) 0.24867(18) 0.035(2) Uani 0.33 1 d D U P H 4
Cl1N Cl 0.6540(15) -0.0605(11) 0.2638(2) 0.035(3) Uani 0.33 1 d D U P H 4
Cl2N Cl 0.5877(12) -0.0527(10) 0.2357(2) 0.033(3) Uani 0.33 1 d D U P H 4
Cl3N Cl 0.7123(6) -0.1614(6) 0.24194(9) 0.0409(19) Uani 0.33 1 d D U P H 4
Cl4N Cl 0.5528(6) -0.1805(5) 0.25326(9) 0.0371(18) Uani 0.33 1 d D U P H 4
C1O C 0.6494(9) -0.1099(9) 0.24790(19) 0.035(2) Uani 0.29 1 d D U P I 5
Cl1O Cl 0.6572(16) -0.0492(12) 0.2627(2) 0.036(3) Uani 0.29 1 d D U P I 5
Cl2O Cl 0.6059(7) -0.1976(6) 0.25297(11) 0.046(2) Uani 0.29 1 d D U P I 5
Cl3O Cl 0.5929(14) -0.0654(11) 0.2345(2) 0.034(3) Uani 0.29 1 d D U P I 5
Cl4O Cl 0.7465(7) -0.1277(7) 0.24121(12) 0.032(2) Uani 0.29 1 d D U P I 5
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1A C1A N1A 127.1(11) . .
O1A C1A N2A 126.3(11) . .
N1A C1A N2A 106.5(9) . .
N1A C2A C3A 99.6(9) . .
N1A C2A C7A 119.4(9) . .
C3A C2A C7A 109.5(10) . .
N1A C2A H2A 109.3 . .
C3A C2A H2A 109.3 . .
C7A C2A H2A 109.3 . .
N2A C3A C4A 119.2(9) . .
N2A C3A C2A 101.9(9) . .
C4A C3A C2A 110.0(10) . .
N2A C3A H3A 108.4 . .
C4A C3A H3A 108.4 . .
C2A C3A H3A 108.4 . .
C3A C4A C5A 105.6(9) . .
C3A C4A H4A1 110.6 . .
C5A C4A H4A1 110.6 . .
C3A C4A H4A2 110.6 . .
C5A C4A H4A2 110.6 . .
H4A1 C4A H4A2 108.7 . .
C6A C5A C4A 113.3(10) . .
C6A C5A H5A1 108.9 . .
C4A C5A H5A1 108.9 . .
C6A C5A H5A2 108.9 . .
C4A C5A H5A2 108.9 . .
H5A1 C5A H5A2 107.7 . .
C5A C6A C7A 113.3(10) . .
C5A C6A H6A1 108.9 . .
C7A C6A H6A1 108.9 . .
C5A C6A H6A2 108.9 . .
C7A C6A H6A2 108.9 . .
H6A1 C6A H6A2 107.7 . .
C2A C7A C6A 106.5(9) . .
C2A C7A H7A1 110.4 . .
C6A C7A H7A1 110.4 . .
C2A C7A H7A2 110.4 . .
C6A C7A H7A2 110.4 . .
H7A1 C7A H7A2 108.6 . .
N2A C8A N3A 111.4(9) . .
N2A C8A H8A1 109.3 . .
N3A C8A H8A1 109.3 . .
N2A C8A H8A2 109.3 . .
N3A C8A H8A2 109.3 . .
H8A1 C8A H8A2 108.0 . .
O2A C9A N4A 126.9(10) . .
O2A C9A N3A 125.7(10) . .
N4A C9A N3A 107.4(9) . .
N3A C10A C11A 101.1(8) . .
N3A C10A C15A 119.2(9) . .
C11A C10A C15A 110.2(9) . .
N3A C10A H10A 108.6 . .
C11A C10A H10A 108.6 . .
C15A C10A H10A 108.6 . .
N4A C11A C10A 102.0(8) . .
N4A C11A C12A 120.0(9) . .
C10A C11A C12A 108.8(8) . .
N4A C11A H11A 108.5 . .
C10A C11A H11A 108.5 . .
C12A C11A H11A 108.5 . .
C11A C12A C13A 106.8(9) . .
C11A C12A H12A 110.4 . .
C13A C12A H12A 110.4 . .
C11A C12A H12B 110.4 . .
C13A C12A H12B 110.4 . .
H12A C12A H12B 108.6 . .
C14A C13A C12A 112.4(9) . .
C14A C13A H13A 109.1 . .
C12A C13A H13A 109.1 . .
C14A C13A H13B 109.1 . .
C12A C13A H13B 109.1 . .
H13A C13A H13B 107.9 . .
C13A C14A C15A 115.6(9) . .
C13A C14A H14A 108.4 . .
C15A C14A H14A 108.4 . .
C13A C14A H14B 108.4 . .
C15A C14A H14B 108.4 . .
H14A C14A H14B 107.4 . .
C10A C15A C14A 105.2(9) . .
C10A C15A H15A 110.7 . .
C14A C15A H15A 110.7 . .
C10A C15A H15B 110.7 . .
C14A C15A H15B 110.7 . .
H15A C15A H15B 108.8 . .
N5A C16A N4A 116.4(9) . .
N5A C16A H16A 108.2 . .
N4A C16A H16A 108.2 . .
N5A C16A H16B 108.2 . .
N4A C16A H16B 108.2 . .
H16A C16A H16B 107.3 . .
O3A C17A N6A 126.1(9) . .
O3A C17A N5A 125.8(9) . .
N6A C17A N5A 108.1(8) . .
N5A C18A C23A 120.8(9) . .
N5A C18A C19A 100.5(8) . .
C23A C18A C19A 110.1(8) . .
N5A C18A H18A 108.2 . .
C23A C18A H18A 108.2 . .
C19A C18A H18A 108.2 . .
N6A C19A C20A 121.2(9) . .
N6A C19A C18A 99.7(8) . .
C20A C19A C18A 110.0(9) . .
N6A C19A H19A 108.4 . .
C20A C19A H19A 108.4 . .
C18A C19A H19A 108.4 . .
C19A C20A C21A 107.0(9) . .
C19A C20A H20A 110.3 . .
C21A C20A H20A 110.3 . .
C19A C20A H20B 110.3 . .
C21A C20A H20B 110.3 . .
H20A C20A H20B 108.6 . .
C20A C21A C22A 112.5(9) . .
C20A C21A H21A 109.1 . .
C22A C21A H21A 109.1 . .
C20A C21A H21B 109.1 . .
C22A C21A H21B 109.1 . .
H21A C21A H21B 107.8 . .
C23A C22A C21A 113.2(10) . .
C23A C22A H22A 108.9 . .
C21A C22A H22A 108.9 . .
C23A C22A H22B 108.9 . .
C21A C22A H22B 108.9 . .
H22A C22A H22B 107.7 . .
C18A C23A C22A 106.1(9) . .
C18A C23A H23A 110.5 . .
C22A C23A H23A 110.5 . .
C18A C23A H23B 110.5 . .
C22A C23A H23B 110.5 . .
H23A C23A H23B 108.7 . .
N6A C24A N7A 111.8(7) . .
N6A C24A H24A 109.3 . .
N7A C24A H24A 109.3 . .
N6A C24A H24B 109.3 . .
N7A C24A H24B 109.3 . .
H24A C24A H24B 107.9 . .
O4A C25A N8A 125.5(9) . .
O4A C25A N7A 126.4(9) . .
N8A C25A N7A 108.1(8) . .
N7A C26A C31A 118.9(8) . .
N7A C26A C27A 101.5(8) . .
C31A C26A C27A 110.6(8) . .
N7A C26A H26A 108.5 . .
C31A C26A H26A 108.5 . .
C27A C26A H26A 108.5 . .
N8A C27A C28A 120.6(9) . .
N8A C27A C26A 100.6(8) . .
C28A C27A C26A 110.5(8) . .
N8A C27A H27A 108.2 . .
C28A C27A H27A 108.2 . .
C26A C27A H27A 108.2 . .
C27A C28A C29A 105.5(8) . .
C27A C28A H28A 110.6 . .
C29A C28A H28A 110.6 . .
C27A C28A H28B 110.6 . .
C29A C28A H28B 110.6 . .
H28A C28A H28B 108.8 . .
C30A C29A C28A 113.4(9) . .
C30A C29A H29A 108.9 . .
C28A C29A H29A 108.9 . .
C30A C29A H29B 108.9 . .
C28A C29A H29B 108.9 . .
H29A C29A H29B 107.7 . .
C29A C30A C31A 114.7(8) . .
C29A C30A H30A 108.6 . .
C31A C30A H30A 108.6 . .
C29A C30A H30B 108.6 . .
C31A C30A H30B 108.6 . .
H30A C30A H30B 107.6 . .
C26A C31A C30A 105.3(8) . .
C26A C31A H31A 110.7 . .
C30A C31A H31A 110.7 . .
C26A C31A H31B 110.7 . .
C30A C31A H31B 110.7 . .
H31A C31A H31B 108.8 . .
N9A C32A N8A 114.7(8) . .
N9A C32A H32A 108.6 . .
N8A C32A H32A 108.6 . .
N9A C32A H32B 108.6 . .
N8A C32A H32B 108.6 . .
H32A C32A H32B 107.6 . .
O5A C33A N9A 125.2(10) . .
O5A C33A N10A 127.0(10) . .
N9A C33A N10A 107.9(8) . .
N9A C34A C39A 119.2(9) . .
N9A C34A C35A 99.7(8) . .
C39A C34A C35A 110.4(9) . .
N9A C34A H34A 109.0 . .
C39A C34A H34A 109.0 . .
C35A C34A H34A 109.0 . .
N10A C35A C36A 120.8(9) . .
N10A C35A C34A 101.3(8) . .
C36A C35A C34A 109.0(9) . .
N10A C35A H35A 108.4 . .
C36A C35A H35A 108.4 . .
C34A C35A H35A 108.4 . .
C35A C36A C37A 106.1(9) . .
C35A C36A H36A 110.5 . .
C37A C36A H36A 110.5 . .
C35A C36A H36B 110.5 . .
C37A C36A H36B 110.5 . .
H36A C36A H36B 108.7 . .
C36A C37A C38A 113.8(9) . .
C36A C37A H37A 108.8 . .
C38A C37A H37A 108.8 . .
C36A C37A H37B 108.8 . .
C38A C37A H37B 108.8 . .
H37A C37A H37B 107.7 . .
C39A C38A C37A 112.1(9) . .
C39A C38A H38A 109.2 . .
C37A C38A H38A 109.2 . .
C39A C38A H38B 109.2 . .
C37A C38A H38B 109.2 . .
H38A C38A H38B 107.9 . .
C34A C39A C38A 107.8(9) . .
C34A C39A H39A 110.1 . .
C38A C39A H39A 110.1 . .
C34A C39A H39B 110.1 . .
C38A C39A H39B 110.1 . .
H39A C39A H39B 108.5 . .
N11A C40A N10A 110.6(9) . .
N11A C40A H40A 109.5 . .
N10A C40A H40A 109.5 . .
N11A C40A H40B 109.5 . .
N10A C40A H40B 109.5 . .
H40A C40A H40B 108.1 . .
O6A C41A N12A 125.9(11) . .
O6A C41A N11A 125.6(11) . .
N12A C41A N11A 108.6(10) . .
N11A C42A C47A 120.4(10) . .
N11A C42A C43A 100.9(9) . .
C47A C42A C43A 108.9(10) . .
N11A C42A H42A 108.7 . .
C47A C42A H42A 108.7 . .
C43A C42A H42A 108.7 . .
N12A C43A C44A 119.2(10) . .
N12A C43A C42A 99.4(9) . .
C44A C43A C42A 110.7(10) . .
N12A C43A H43A 109.0 . .
C44A C43A H43A 109.0 . .
C42A C43A H43A 109.0 . .
C43A C44A C45A 107.0(10) . .
C43A C44A H44A 110.3 . .
C45A C44A H44A 110.3 . .
C43A C44A H44B 110.3 . .
C45A C44A H44B 110.3 . .
H44A C44A H44B 108.6 . .
C46A C45A C44A 113.4(11) . .
C46A C45A H45A 108.9 . .
C44A C45A H45A 108.9 . .
C46A C45A H45B 108.9 . .
C44A C45A H45B 108.9 . .
H45A C45A H45B 107.7 . .
C45A C46A C47A 113.9(11) . .
C45A C46A H46A 108.8 . .
C47A C46A H46A 108.8 . .
C45A C46A H46B 108.8 . .
C47A C46A H46B 108.8 . .
H46A C46A H46B 107.7 . .
C42A C47A C46A 106.6(10) . .
C42A C47A H47A 110.4 . .
C46A C47A H47A 110.4 . .
C42A C47A H47B 110.4 . .
C46A C47A H47B 110.4 . .
H47A C47A H47B 108.6 . .
N12A C48A N1A 115.7(9) . .
N12A C48A H48A 108.3 . .
N1A C48A H48A 108.3 . .
N12A C48A H48B 108.3 . .
N1A C48A H48B 108.3 . .
H48A C48A H48B 107.4 . .
C1A N1A C48A 117.9(10) . .
C1A N1A C2A 109.2(9) . .
C48A N1A C2A 121.3(9) . .
C1A N2A C8A 120.1(9) . .
C1A N2A C3A 108.2(9) . .
C8A N2A C3A 123.2(10) . .
C9A N3A C8A 120.4(9) . .
C9A N3A C10A 109.0(8) . .
C8A N3A C10A 121.4(9) . .
C9A N4A C16A 119.4(8) . .
C9A N4A C11A 109.1(8) . .
C16A N4A C11A 122.0(8) . .
C17A N5A C16A 119.6(8) . .
C17A N5A C18A 108.4(8) . .
C16A N5A C18A 120.5(8) . .
C17A N6A C24A 121.5(8) . .
C17A N6A C19A 109.0(8) . .
C24A N6A C19A 122.6(8) . .
C25A N7A C24A 120.1(8) . .
C25A N7A C26A 108.1(8) . .
C24A N7A C26A 122.0(8) . .
C25A N8A C32A 120.6(8) . .
C25A N8A C27A 109.7(8) . .
C32A N8A C27A 121.9(8) . .
C33A N9A C32A 121.2(8) . .
C33A N9A C34A 108.3(8) . .
C32A N9A C34A 121.2(8) . .
C33A N10A C35A 108.5(8) . .
C33A N10A C40A 119.6(8) . .
C35A N10A C40A 122.6(9) . .
C41A N11A C42A 108.0(9) . .
C41A N11A C40A 122.4(9) . .
C42A N11A C40A 121.2(9) . .
C41A N12A C48A 121.0(10) . .
C41A N12A C43A 108.5(9) . .
C48A N12A C43A 120.6(9) . .
O1B C1B N2B 126.9(9) . .
O1B C1B N1B 125.5(9) . .
N2B C1B N1B 107.6(8) . .
N1B C2B C3B 100.1(7) . .
N1B C2B C7B 119.8(8) . .
C3B C2B C7B 110.4(8) . .
N1B C2B H2B 108.6 . .
C3B C2B H2B 108.6 . .
C7B C2B H2B 108.6 . .
N2B C3B C2B 101.1(8) . .
N2B C3B C4B 120.0(8) . .
C2B C3B C4B 110.3(8) . .
N2B C3B H3B 108.3 . .
C2B C3B H3B 108.3 . .
C4B C3B H3B 108.3 . .
C3B C4B C5B 105.3(8) . .
C3B C4B H4B1 110.7 . .
C5B C4B H4B1 110.7 . .
C3B C4B H4B2 110.7 . .
C5B C4B H4B2 110.7 . .
H4B1 C4B H4B2 108.8 . .
C6B C5B C4B 113.5(9) . .
C6B C5B H5B1 108.9 . .
C4B C5B H5B1 108.9 . .
C6B C5B H5B2 108.9 . .
C4B C5B H5B2 108.9 . .
H5B1 C5B H5B2 107.7 . .
C7B C6B C5B 113.0(8) . .
C7B C6B H6B1 109.0 . .
C5B C6B H6B1 109.0 . .
C7B C6B H6B2 109.0 . .
C5B C6B H6B2 109.0 . .
H6B1 C6B H6B2 107.8 . .
C6B C7B C2B 107.2(8) . .
C6B C7B H7B1 110.3 . .
C2B C7B H7B1 110.3 . .
C6B C7B H7B2 110.3 . .
C2B C7B H7B2 110.3 . .
H7B1 C7B H7B2 108.5 . .
N2B C8B N3B 111.1(7) . .
N2B C8B H8B1 109.4 . .
N3B C8B H8B1 109.4 . .
N2B C8B H8B2 109.4 . .
N3B C8B H8B2 109.4 . .
H8B1 C8B H8B2 108.0 . .
O2B C9B N3B 124.2(9) . .
O2B C9B N4B 127.3(9) . .
N3B C9B N4B 108.5(8) . .
N3B C10B C15B 120.5(8) . .
N3B C10B C11B 101.3(8) . .
C15B C10B C11B 110.7(8) . .
N3B C10B H10B 107.9 . .
C15B C10B H10B 107.9 . .
C11B C10B H10B 107.9 . .
N4B C11B C12B 119.3(9) . .
N4B C11B C10B 100.3(8) . .
C12B C11B C10B 110.0(8) . .
N4B C11B H11B 108.9 . .
C12B C11B H11B 108.9 . .
C10B C11B H11B 108.9 . .
C11B C12B C13B 106.0(9) . .
C11B C12B H12C 110.5 . .
C13B C12B H12C 110.5 . .
C11B C12B H12D 110.5 . .
C13B C12B H12D 110.5 . .
H12C C12B H12D 108.7 . .
C14B C13B C12B 114.8(9) . .
C14B C13B H13C 108.6 . .
C12B C13B H13C 108.6 . .
C14B C13B H13D 108.6 . .
C12B C13B H13D 108.6 . .
H13C C13B H13D 107.6 . .
C13B C14B C15B 114.2(9) . .
C13B C14B H14C 108.7 . .
C15B C14B H14C 108.7 . .
C13B C14B H14D 108.7 . .
C15B C14B H14D 108.7 . .
H14C C14B H14D 107.6 . .
C10B C15B C14B 105.7(8) . .
C10B C15B H15C 110.6 . .
C14B C15B H15C 110.6 . .
C10B C15B H15D 110.6 . .
C14B C15B H15D 110.6 . .
H15C C15B H15D 108.7 . .
N5B C16B N4B 116.6(8) . .
N5B C16B H16C 108.1 . .
N4B C16B H16C 108.1 . .
N5B C16B H16D 108.1 . .
N4B C16B H16D 108.1 . .
H16C C16B H16D 107.3 . .
O3B C17B N6B 127.3(10) . .
O3B C17B N5B 125.6(9) . .
N6B C17B N5B 107.1(8) . .
N5B C18B C23B 118.0(8) . .
N5B C18B C19B 101.4(8) . .
C23B C18B C19B 110.0(8) . .
N5B C18B H18B 109.0 . .
C23B C18B H18B 109.0 . .
C19B C18B H18B 109.0 . .
N6B C19B C18B 100.6(8) . .
N6B C19B C20B 120.9(9) . .
C18B C19B C20B 109.7(8) . .
N6B C19B H19B 108.3 . .
C18B C19B H19B 108.3 . .
C20B C19B H19B 108.3 . .
C19B C20B C21B 105.8(8) . .
C19B C20B H20C 110.6 . .
C21B C20B H20C 110.6 . .
C19B C20B H20D 110.6 . .
C21B C20B H20D 110.6 . .
H20C C20B H20D 108.7 . .
C22B C21B C20B 114.0(9) . .
C22B C21B H21C 108.7 . .
C20B C21B H21C 108.7 . .
C22B C21B H21D 108.7 . .
C20B C21B H21D 108.7 . .
H21C C21B H21D 107.6 . .
C21B C22B C23B 114.2(9) . .
C21B C22B H22C 108.7 . .
C23B C22B H22C 108.7 . .
C21B C22B H22D 108.7 . .
C23B C22B H22D 108.7 . .
H22C C22B H22D 107.6 . .
C18B C23B C22B 107.2(8) . .
C18B C23B H23C 110.3 . .
C22B C23B H23C 110.3 . .
C18B C23B H23D 110.3 . .
C22B C23B H23D 110.3 . .
H23C C23B H23D 108.5 . .
N7B C24B N6B 111.0(8) . .
N7B C24B H24C 109.4 . .
N6B C24B H24C 109.4 . .
N7B C24B H24D 109.4 . .
N6B C24B H24D 109.4 . .
H24C C24B H24D 108.0 . .
O4B C25B N8B 126.2(9) . .
O4B C25B N7B 125.2(10) . .
N8B C25B N7B 108.4(9) . .
N7B C26B C31B 120.9(9) . .
N7B C26B C27B 100.2(8) . .
C31B C26B C27B 108.9(9) . .
N7B C26B H26B 108.7 . .
C31B C26B H26B 108.7 . .
C27B C26B H26B 108.7 . .
N8B C27B C28B 119.6(9) . .
N8B C27B C26B 100.7(8) . .
C28B C27B C26B 110.0(8) . .
N8B C27B H27B 108.6 . .
C28B C27B H27B 108.6 . .
C26B C27B H27B 108.6 . .
C27B C28B C29B 107.5(8) . .
C27B C28B H28C 110.2 . .
C29B C28B H28C 110.2 . .
C27B C28B H28D 110.2 . .
C29B C28B H28D 110.2 . .
H28C C28B H28D 108.5 . .
C30B C29B C28B 113.4(9) . .
C30B C29B H29C 108.9 . .
C28B C29B H29C 108.9 . .
C30B C29B H29D 108.9 . .
C28B C29B H29D 108.9 . .
H29C C29B H29D 107.7 . .
C31B C30B C29B 114.1(9) . .
C31B C30B H30C 108.7 . .
C29B C30B H30C 108.7 . .
C31B C30B H30D 108.7 . .
C29B C30B H30D 108.7 . .
H30C C30B H30D 107.6 . .
C26B C31B C30B 106.1(9) . .
C26B C31B H31C 110.5 . .
C30B C31B H31C 110.5 . .
C26B C31B H31D 110.5 . .
C30B C31B H31D 110.5 . .
H31C C31B H31D 108.7 . .
N8B C32B N9B 114.3(8) . .
N8B C32B H32C 108.7 . .
N9B C32B H32C 108.7 . .
N8B C32B H32D 108.7 . .
N9B C32B H32D 108.7 . .
H32C C32B H32D 107.6 . .
O5B C33B N9B 126.4(10) . .
O5B C33B N10B 126.2(10) . .
N9B C33B N10B 107.4(9) . .
N9B C34B C35B 101.8(8) . .
N9B C34B C39B 120.0(8) . .
C35B C34B C39B 109.2(9) . .
N9B C34B H34B 108.4 . .
C35B C34B H34B 108.4 . .
C39B C34B H34B 108.4 . .
N10B C35B C34B 100.7(8) . .
N10B C35B C36B 119.8(8) . .
C34B C35B C36B 111.0(9) . .
N10B C35B H35B 108.2 . .
C34B C35B H35B 108.2 . .
C36B C35B H35B 108.2 . .
C35B C36B C37B 106.0(8) . .
C35B C36B H36C 110.5 . .
C37B C36B H36C 110.5 . .
C35B C36B H36D 110.5 . .
C37B C36B H36D 110.5 . .
H36C C36B H36D 108.7 . .
C38B C37B C36B 112.4(9) . .
C38B C37B H37C 109.1 . .
C36B C37B H37C 109.1 . .
C38B C37B H37D 109.1 . .
C36B C37B H37D 109.1 . .
H37C C37B H37D 107.9 . .
C39B C38B C37B 114.0(9) . .
C39B C38B H38C 108.8 . .
C37B C38B H38C 108.8 . .
C39B C38B H38D 108.8 . .
C37B C38B H38D 108.8 . .
H38C C38B H38D 107.7 . .
C38B C39B C34B 106.5(8) . .
C38B C39B H39C 110.4 . .
C34B C39B H39C 110.4 . .
C38B C39B H39D 110.4 . .
C34B C39B H39D 110.4 . .
H39C C39B H39D 108.6 . .
N11B C40B N10B 111.5(8) . .
N11B C40B H40C 109.3 . .
N10B C40B H40C 109.3 . .
N11B C40B H40D 109.3 . .
N10B C40B H40D 109.3 . .
H40C C40B H40D 108.0 . .
O6B C41B N12B 126.0(9) . .
O6B C41B N11B 125.1(9) . .
N12B C41B N11B 108.9(9) . .
N11B C42B C47B 118.7(9) . .
N11B C42B C43B 101.3(8) . .
C47B C42B C43B 109.3(9) . .
N11B C42B H42B 109.0 . .
C47B C42B H42B 109.0 . .
C43B C42B H42B 109.0 . .
N12B C43B C44B 119.2(8) . .
N12B C43B C42B 100.7(8) . .
C44B C43B C42B 109.5(9) . .
N12B C43B H43B 109.0 . .
C44B C43B H43B 109.0 . .
C42B C43B H43B 109.0 . .
C43B C44B C45B 105.9(9) . .
C43B C44B H44C 110.6 . .
C45B C44B H44C 110.6 . .
C43B C44B H44D 110.6 . .
C45B C44B H44D 110.6 . .
H44C C44B H44D 108.7 . .
C46B C45B C44B 112.9(9) . .
C46B C45B H45C 109.0 . .
C44B C45B H45C 109.0 . .
C46B C45B H45D 109.0 . .
C44B C45B H45D 109.0 . .
H45C C45B H45D 107.8 . .
C47B C46B C45B 114.8(9) . .
C47B C46B H46C 108.6 . .
C45B C46B H46C 108.6 . .
C47B C46B H46D 108.6 . .
C45B C46B H46D 108.6 . .
H46C C46B H46D 107.5 . .
C42B C47B C46B 104.6(9) . .
C42B C47B H47C 110.8 . .
C46B C47B H47C 110.8 . .
C42B C47B H47D 110.8 . .
C46B C47B H47D 110.8 . .
H47C C47B H47D 108.9 . .
N1B C48B N12B 115.2(8) . .
N1B C48B H48C 108.5 . .
N12B C48B H48C 108.5 . .
N1B C48B H48D 108.5 . .
N12B C48B H48D 108.5 . .
H48C C48B H48D 107.5 . .
C1B N1B C2B 108.3(7) . .
C1B N1B C48B 120.3(8) . .
C2B N1B C48B 121.6(7) . .
C1B N2B C8B 120.8(8) . .
C1B N2B C3B 108.3(8) . .
C8B N2B C3B 123.6(8) . .
C9B N3B C8B 121.7(8) . .
C9B N3B C10B 107.3(8) . .
C8B N3B C10B 123.0(8) . .
C9B N4B C16B 118.9(8) . .
C9B N4B C11B 109.0(8) . .
C16B N4B C11B 121.3(8) . .
C17B N5B C16B 121.1(8) . .
C17B N5B C18B 108.2(8) . .
C16B N5B C18B 122.9(8) . .
C17B N6B C19B 108.9(8) . .
C17B N6B C24B 119.1(8) . .
C19B N6B C24B 122.0(8) . .
C25B N7B C24B 122.7(9) . .
C25B N7B C26B 108.7(8) . .
C24B N7B C26B 121.3(7) . .
C25B N8B C32B 120.5(9) . .
C25B N8B C27B 108.5(8) . .
C32B N8B C27B 120.7(9) . .
C33B N9B C32B 118.8(9) . .
C33B N9B C34B 108.2(8) . .
C32B N9B C34B 122.6(8) . .
C33B N10B C40B 120.7(9) . .
C33B N10B C35B 108.6(8) . .
C40B N10B C35B 122.0(8) . .
C41B N11B C40B 120.1(9) . .
C41B N11B C42B 107.3(8) . .
C40B N11B C42B 122.3(9) . .
C41B N12B C48B 120.0(9) . .
C41B N12B C43B 109.1(8) . .
C48B N12B C43B 121.3(8) . .
Cl3C C1C Cl1C 111.1(5) . .
Cl3C C1C Cl2C 109.0(5) . .
Cl1C C1C Cl2C 109.3(5) . .
Cl3C C1C Cl4C 108.2(5) . .
Cl1C C1C Cl4C 108.9(5) . .
Cl2C C1C Cl4C 110.5(5) . .
Cl4D C1D Cl1D 109.5(5) . .
Cl4D C1D Cl3D 108.5(5) . .
Cl1D C1D Cl3D 110.0(5) . .
Cl4D C1D Cl2D 109.8(5) . .
Cl1D C1D Cl2D 109.6(5) . .
Cl3D C1D Cl2D 109.3(5) . .
Cl2E C1E Cl4E 110.6(5) . .
Cl2E C1E Cl1E 109.2(4) . .
Cl4E C1E Cl1E 109.4(4) . .
Cl2E C1E Cl3E 108.8(4) . .
Cl4E C1E Cl3E 109.1(4) . .
Cl1E C1E Cl3E 109.8(4) . .
Cl2F C1F Cl3F 108.7(5) . .
Cl2F C1F Cl4F 109.4(5) . .
Cl3F C1F Cl4F 110.0(5) . .
Cl2F C1F Cl1F 110.4(5) . .
Cl3F C1F Cl1F 109.1(5) . .
Cl4F C1F Cl1F 109.3(5) . .
Cl4G C1G Cl1G 110.4(8) . .
Cl4G C1G Cl3G 110.2(8) . .
Cl1G C1G Cl3G 107.5(8) . .
Cl4G C1G Cl2G 110.6(8) . .
Cl1G C1G Cl2G 108.6(8) . .
Cl3G C1G Cl2G 109.6(8) . .
Cl3G Cl3G C1G 149.2(6) 4_565 .
Cl1H C1H Cl3H 110.5(11) . .
Cl1H C1H Cl4H 107.9(10) . .
Cl3H C1H Cl4H 111.2(11) . .
Cl1H C1H Cl2H 109.3(11) . .
Cl3H C1H Cl2H 110.2(11) . .
Cl4H C1H Cl2H 107.8(11) . .
Cl1I C1I Cl4I 104.7(12) . .
Cl1I C1I Cl2I 110.4(12) . .
Cl4I C1I Cl2I 109.7(12) . .
Cl1I C1I Cl3I 108.2(12) . .
Cl4I C1I Cl3I 117.8(13) . .
Cl2I C1I Cl3I 106.0(11) . .
C1I Cl3I Cl3I 145.8(13) . 4_565
Cl1J C1J Cl4J 115.8(8) . .
Cl1J C1J Cl2J 106.6(7) . .
Cl4J C1J Cl2J 106.9(7) . .
Cl1J C1J Cl3J 105.8(7) . .
Cl4J C1J Cl3J 106.6(7) . .
Cl2J C1J Cl3J 115.4(8) . .
Cl1K C1K Cl3K 107.3(9) . .
Cl1K C1K Cl2K 113.1(9) . .
Cl3K C1K Cl2K 105.9(8) . .
Cl1K C1K Cl4K 108.0(8) . .
Cl3K C1K Cl4K 107.8(8) . .
Cl2K C1K Cl4K 114.4(9) . .
Cl3L C1L Cl2L 106.0(12) . .
Cl3L C1L Cl4L 110.1(12) . .
Cl2L C1L Cl4L 108.0(12) . .
Cl3L C1L Cl1L 110.4(12) . .
Cl2L C1L Cl1L 110.2(12) . .
Cl4L C1L Cl1L 111.8(12) . .
Cl1M C1M Cl4M 109.5(10) . .
Cl1M C1M Cl2M 110.7(10) . .
Cl4M C1M Cl2M 108.6(9) . .
Cl1M C1M Cl3M 108.0(10) . .
Cl4M C1M Cl3M 109.9(10) . .
Cl2M C1M Cl3M 110.2(10) . .
Cl2N C1N Cl3N 110.0(10) . .
Cl2N C1N Cl1N 109.9(10) . .
Cl3N C1N Cl1N 110.2(10) . .
Cl2N C1N Cl4N 107.7(10) . .
Cl3N C1N Cl4N 110.0(9) . .
Cl1N C1N Cl4N 109.0(10) . .
C1N Cl4N Cl4N 125.9(7) . 3_655
Cl3O C1O Cl1O 110.1(11) . .
Cl3O C1O Cl2O 111.1(11) . .
Cl1O C1O Cl2O 109.9(11) . .
Cl3O C1O Cl4O 108.1(11) . .
Cl1O C1O Cl4O 108.8(11) . .
Cl2O C1O Cl4O 108.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A O1A 1.212(14) .
C1A N1A 1.381(14) .
C1A N2A 1.422(14) .
C2A N1A 1.484(14) .
C2A C3A 1.508(16) .
C2A C7A 1.517(15) .
C2A H2A 1.0000 .
C3A N2A 1.454(14) .
C3A C4A 1.506(15) .
C3A H3A 1.0000 .
C4A C5A 1.539(16) .
C4A H4A1 0.9900 .
C4A H4A2 0.9900 .
C5A C6A 1.528(16) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A C7A 1.532(16) .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7A H7A1 0.9900 .
C7A H7A2 0.9900 .
C8A N2A 1.446(14) .
C8A N3A 1.456(14) .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A O2A 1.222(13) .
C9A N4A 1.390(13) .
C9A N3A 1.398(13) .
C10A N3A 1.463(14) .
C10A C11A 1.511(15) .
C10A C15A 1.513(14) .
C10A H10A 1.0000 .
C11A N4A 1.459(13) .
C11A C12A 1.516(14) .
C11A H11A 1.0000 .
C12A C13A 1.560(15) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C14A 1.537(16) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A C15A 1.555(16) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A H15A 0.9900 .
C15A H15B 0.9900 .
C16A N5A 1.442(13) .
C16A N4A 1.448(13) .
C16A H16A 0.9900 .
C16A H16B 0.9900 .
C17A O3A 1.239(12) .
C17A N6A 1.374(13) .
C17A N5A 1.391(12) .
C18A N5A 1.463(12) .
C18A C23A 1.493(14) .
C18A C19A 1.537(14) .
C18A H18A 1.0000 .
C19A N6A 1.464(13) .
C19A C20A 1.507(15) .
C19A H19A 1.0000 .
C20A C21A 1.515(15) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C21A C22A 1.529(16) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C22A C23A 1.523(15) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
C24A N6A 1.443(12) .
C24A N7A 1.452(12) .
C24A H24A 0.9900 .
C24A H24B 0.9900 .
C25A O4A 1.212(12) .
C25A N8A 1.385(12) .
C25A N7A 1.386(12) .
C26A N7A 1.469(12) .
C26A C31A 1.507(13) .
C26A C27A 1.526(13) .
C26A H26A 1.0000 .
C27A N8A 1.464(13) .
C27A C28A 1.508(14) .
C27A H27A 1.0000 .
C28A C29A 1.562(15) .
C28A H28A 0.9900 .
C28A H28B 0.9900 .
C29A C30A 1.545(14) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A C31A 1.550(13) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C32A N9A 1.455(13) .
C32A N8A 1.456(13) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C33A O5A 1.222(12) .
C33A N9A 1.384(13) .
C33A N10A 1.396(13) .
C34A N9A 1.486(12) .
C34A C39A 1.505(14) .
C34A C35A 1.529(14) .
C34A H34A 1.0000 .
C35A N10A 1.434(13) .
C35A C36A 1.524(14) .
C35A H35A 1.0000 .
C36A C37A 1.538(15) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C37A C38A 1.552(15) .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
C38A C39A 1.550(13) .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
C39A H39A 0.9900 .
C39A H39B 0.9900 .
C40A N11A 1.464(14) .
C40A N10A 1.470(13) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C41A O6A 1.237(14) .
C41A N12A 1.370(15) .
C41A N11A 1.383(14) .
C42A N11A 1.450(14) .
C42A C47A 1.517(16) .
C42A C43A 1.525(16) .
C42A H42A 1.0000 .
C43A N12A 1.484(14) .
C43A C44A 1.509(16) .
C43A H43A 1.0000 .
C44A C45A 1.561(18) .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
C45A C46A 1.532(18) .
C45A H45A 0.9900 .
C45A H45B 0.9900 .
C46A C47A 1.543(16) .
C46A H46A 0.9900 .
C46A H46B 0.9900 .
C47A H47A 0.9900 .
C47A H47B 0.9900 .
C48A N12A 1.454(15) .
C48A N1A 1.477(15) .
C48A H48A 0.9900 .
C48A H48B 0.9900 .
C1B O1B 1.228(11) .
C1B N2B 1.377(12) .
C1B N1B 1.390(11) .
C2B N1B 1.453(12) .
C2B C3B 1.511(13) .
C2B C7B 1.534(13) .
C2B H2B 1.0000 .
C3B N2B 1.444(12) .
C3B C4B 1.539(13) .
C3B H3B 1.0000 .
C4B C5B 1.556(13) .
C4B H4B1 0.9900 .
C4B H4B2 0.9900 .
C5B C6B 1.546(14) .
C5B H5B1 0.9900 .
C5B H5B2 0.9900 .
C6B C7B 1.529(14) .
C6B H6B1 0.9900 .
C6B H6B2 0.9900 .
C7B H7B1 0.9900 .
C7B H7B2 0.9900 .
C8B N2B 1.437(12) .
C8B N3B 1.443(12) .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B O2B 1.234(12) .
C9B N3B 1.391(12) .
C9B N4B 1.393(13) .
C10B N3B 1.468(13) .
C10B C15B 1.509(13) .
C10B C11B 1.534(14) .
C10B H10B 1.0000 .
C11B N4B 1.454(13) .
C11B C12B 1.525(14) .
C11B H11B 1.0000 .
C12B C13B 1.538(14) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B C14B 1.519(15) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B C15B 1.545(14) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C15B H15C 0.9900 .
C15B H15D 0.9900 .
C16B N5B 1.444(12) .
C16B N4B 1.454(12) .
C16B H16C 0.9900 .
C16B H16D 0.9900 .
C17B O3B 1.231(12) .
C17B N6B 1.393(12) .
C17B N5B 1.399(13) .
C18B N5B 1.451(12) .
C18B C23B 1.514(14) .
C18B C19B 1.518(14) .
C18B H18B 1.0000 .
C19B N6B 1.430(13) .
C19B C20B 1.524(13) .
C19B H19B 1.0000 .
C20B C21B 1.541(15) .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
C21B C22B 1.529(15) .
C21B H21C 0.9900 .
C21B H21D 0.9900 .
C22B C23B 1.553(15) .
C22B H22C 0.9900 .
C22B H22D 0.9900 .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B N7B 1.454(13) .
C24B N6B 1.475(13) .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
C25B O4B 1.219(12) .
C25B N8B 1.373(14) .
C25B N7B 1.389(12) .
C26B N7B 1.464(13) .
C26B C31B 1.509(14) .
C26B C27B 1.532(14) .
C26B H26B 1.0000 .
C27B N8B 1.467(12) .
C27B C28B 1.508(14) .
C27B H27B 1.0000 .
C28B C29B 1.548(15) .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C29B C30B 1.533(15) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B C31B 1.529(15) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32B N8B 1.460(12) .
C32B N9B 1.468(12) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C33B O5B 1.212(13) .
C33B N9B 1.393(13) .
C33B N10B 1.407(13) .
C34B N9B 1.470(13) .
C34B C35B 1.507(14) .
C34B C39B 1.532(14) .
C34B H34B 1.0000 .
C35B N10B 1.470(14) .
C35B C36B 1.522(14) .
C35B H35B 1.0000 .
C36B C37B 1.545(15) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37B C38B 1.544(15) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
C38B C39B 1.527(15) .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
C40B N11B 1.439(13) .
C40B N10B 1.461(13) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C41B O6B 1.217(13) .
C41B N12B 1.368(13) .
C41B N11B 1.391(13) .
C42B N11B 1.478(13) .
C42B C47B 1.510(14) .
C42B C43B 1.512(14) .
C42B H42B 1.0000 .
C43B N12B 1.480(12) .
C43B C44B 1.504(14) .
C43B H43B 1.0000 .
C44B C45B 1.554(14) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
C45B C46B 1.543(15) .
C45B H45C 0.9900 .
C45B H45D 0.9900 .
C46B C47B 1.537(16) .
C46B H46C 0.9900 .
C46B H46D 0.9900 .
C47B H47C 0.9900 .
C47B H47D 0.9900 .
C48B N1B 1.457(12) .
C48B N12B 1.470(12) .
C48B H48C 0.9900 .
C48B H48D 0.9900 .
C1C Cl3C 1.747(9) .
C1C Cl1C 1.755(9) .
C1C Cl2C 1.760(9) .
C1C Cl4C 1.761(9) .
C1D Cl4D 1.760(8) .
C1D Cl1D 1.760(8) .
C1D Cl3D 1.760(8) .
C1D Cl2D 1.761(8) .
C1E Cl2E 1.754(8) .
C1E Cl4E 1.760(8) .
C1E Cl1E 1.761(8) .
C1E Cl3E 1.767(8) .
C1F Cl2F 1.751(8) .
C1F Cl3F 1.759(9) .
C1F Cl4F 1.762(8) .
C1F Cl1F 1.768(8) .
C1G Cl4G 1.756(11) .
C1G Cl1G 1.761(11) .
C1G Cl3G 1.762(11) .
C1G Cl2G 1.763(11) .
Cl3G Cl3G 1.296(16) 4_565
C1H Cl1H 1.755(12) .
C1H Cl3H 1.758(12) .
C1H Cl4H 1.760(12) .
C1H Cl2H 1.765(12) .
C1I Cl1I 1.755(12) .
C1I Cl4I 1.757(12) .
C1I Cl2I 1.757(12) .
C1I Cl3I 1.758(12) .
Cl3I Cl3I 2.00(4) 4_565
C1J Cl1J 1.740(11) .
C1J Cl4J 1.744(11) .
C1J Cl2J 1.747(11) .
C1J Cl3J 1.765(11) .
C1K Cl1K 1.758(11) .
C1K Cl3K 1.761(12) .
C1K Cl2K 1.762(11) .
C1K Cl4K 1.763(11) .
C1L Cl3L 1.756(12) .
C1L Cl2L 1.757(12) .
C1L Cl4L 1.757(12) .
C1L Cl1L 1.758(12) .
C1M Cl1M 1.755(12) .
C1M Cl4M 1.756(12) .
C1M Cl2M 1.759(12) .
C1M Cl3M 1.761(12) .
C1N Cl2N 1.749(11) .
C1N Cl3N 1.752(11) .
C1N Cl1N 1.755(11) .
C1N Cl4N 1.761(11) .
Cl4N Cl4N 1.860(19) 3_655
C1O Cl3O 1.753(12) .
C1O Cl1O 1.753(12) .
C1O Cl2O 1.757(12) .
C1O Cl4O 1.762(12) .
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
N1A C2A C3A N2A 36.6(10) .
C7A C2A C3A N2A 162.6(9) .
N1A C2A C3A C4A 164.0(9) .
C7A C2A C3A C4A -70.0(12) .
N2A C3A C4A C5A 179.9(10) .
C2A C3A C4A C5A 62.8(12) .
C3A C4A C5A C6A -54.2(13) .
C4A C5A C6A C7A 52.1(13) .
N1A C2A C7A C6A 174.9(10) .
C3A C2A C7A C6A 61.2(12) .
C5A C6A C7A C2A -53.0(13) .
N3A C10A C11A N4A 32.6(9) .
C15A C10A C11A N4A 159.6(9) .
N3A C10A C11A C12A 160.4(8) .
C15A C10A C11A C12A -72.6(11) .
N4A C11A C12A C13A 179.9(9) .
C10A C11A C12A C13A 63.1(11) .
C11A C12A C13A C14A -51.5(12) .
C12A C13A C14A C15A 48.3(13) .
N3A C10A C15A C14A 178.2(9) .
C11A C10A C15A C14A 62.0(11) .
C13A C14A C15A C10A -51.3(13) .
N5A C18A C19A N6A 36.2(9) .
C23A C18A C19A N6A 164.7(9) .
N5A C18A C19A C20A 164.6(8) .
C23A C18A C19A C20A -66.9(11) .
N6A C19A C20A C21A 175.5(10) .
C18A C19A C20A C21A 60.0(11) .
C19A C20A C21A C22A -54.4(13) .
C20A C21A C22A C23A 54.7(14) .
N5A C18A C23A C22A 177.6(9) .
C19A C18A C23A C22A 61.3(12) .
C21A C22A C23A C18A -55.9(12) .
N7A C26A C27A N8A 33.3(9) .
C31A C26A C27A N8A 160.4(8) .
N7A C26A C27A C28A 161.7(8) .
C31A C26A C27A C28A -71.2(10) .
N8A C27A C28A C29A 178.1(9) .
C26A C27A C28A C29A 61.5(11) .
C27A C28A C29A C30A -51.9(11) .
C28A C29A C30A C31A 50.3(12) .
N7A C26A C31A C30A 177.8(8) .
C27A C26A C31A C30A 61.1(10) .
C29A C30A C31A C26A -52.0(11) .
N9A C34A C35A N10A 36.2(10) .
C39A C34A C35A N10A 162.5(8) .
N9A C34A C35A C36A 164.6(8) .
C39A C34A C35A C36A -69.2(11) .
C34A C35A C36A C37A 62.5(11) .
C35A C36A C37A C38A -55.1(12) .
C36A C37A C38A C39A 51.3(13) .
N9A C34A C39A C38A 175.4(9) .
C35A C34A C39A C38A 60.9(11) .
C37A C38A C39A C34A -51.7(12) .
N11A C42A C43A N12A 36.5(10) .
C47A C42A C43A N12A 164.1(9) .
N11A C42A C43A C44A 162.7(9) .
C47A C42A C43A C44A -69.6(12) .
N12A C43A C44A C45A 174.6(10) .
C42A C43A C44A C45A 60.3(12) .
C43A C44A C45A C46A -50.6(14) .
C44A C45A C46A C47A 49.9(16) .
N11A C42A C47A C46A 178.0(10) .
C43A C42A C47A C46A 62.3(12) .
C45A C46A C47A C42A -54.0(15) .
O1A C1A N1A C48A -24.1(17) .
N2A C1A N1A C48A 158.1(9) .
O1A C1A N1A C2A -167.9(11) .
N2A C1A N1A C2A 14.2(12) .
N12A C48A N1A C1A -78.5(13) .
N12A C48A N1A C2A 60.8(14) .
C3A C2A N1A C1A -32.2(11) .
C7A C2A N1A C1A -151.1(11) .
C3A C2A N1A C48A -174.6(9) .
C7A C2A N1A C48A 66.5(14) .
O1A C1A N2A C8A -17.9(17) .
N1A C1A N2A C8A 160.0(9) .
O1A C1A N2A C3A -166.8(11) .
N1A C1A N2A C3A 11.0(11) .
N3A C8A N2A C1A 118.0(11) .
N3A C8A N2A C3A -97.8(12) .
C4A C3A N2A C1A -152.0(10) .
C2A C3A N2A C1A -30.8(11) .
C4A C3A N2A C8A 60.2(14) .
C2A C3A N2A C8A -178.6(9) .
O2A C9A N3A C8A -19.0(16) .
N4A C9A N3A C8A 160.0(9) .
O2A C9A N3A C10A -166.1(10) .
N4A C9A N3A C10A 12.9(11) .
N2A C8A N3A C9A 115.0(11) .
N2A C8A N3A C10A -102.0(11) .
C11A C10A N3A C9A -28.8(10) .
C15A C10A N3A C9A -149.6(10) .
C11A C10A N3A C8A -175.5(9) .
C15A C10A N3A C8A 63.6(14) .
O2A C9A N4A C16A -24.3(16) .
N3A C9A N4A C16A 156.7(9) .
O2A C9A N4A C11A -171.3(10) .
N3A C9A N4A C11A 9.7(11) .
N5A C16A N4A C9A -79.3(12) .
N5A C16A N4A C11A 63.3(12) .
C10A C11A N4A C9A -27.1(10) .
C12A C11A N4A C9A -147.3(10) .
C10A C11A N4A C16A -173.0(9) .
C12A C11A N4A C16A 66.7(13) .
O3A C17A N5A C16A -25.9(15) .
N6A C17A N5A C16A 154.8(9) .
O3A C17A N5A C18A -169.4(10) .
N6A C17A N5A C18A 11.3(11) .
N4A C16A N5A C17A -74.6(12) .
N4A C16A N5A C18A 64.5(12) .
C23A C18A N5A C17A -151.4(10) .
C19A C18A N5A C17A -30.2(10) .
C23A C18A N5A C16A 65.5(13) .
C19A C18A N5A C16A -173.3(9) .
O3A C17A N6A C24A -13.6(15) .
N5A C17A N6A C24A 165.8(8) .
O3A C17A N6A C19A -165.0(10) .
N5A C17A N6A C19A 14.3(11) .
N7A C24A N6A C17A 117.1(9) .
N7A C24A N6A C19A -95.3(10) .
C20A C19A N6A C17A -152.6(9) .
C18A C19A N6A C17A -32.0(10) .
C20A C19A N6A C24A 56.3(13) .
C18A C19A N6A C24A 176.9(8) .
O4A C25A N7A C24A -19.5(15) .
N8A C25A N7A C24A 160.9(8) .
O4A C25A N7A C26A -166.0(10) .
N8A C25A N7A C26A 14.4(10) .
N6A C24A N7A C25A 116.2(9) .
N6A C24A N7A C26A -102.0(10) .
C31A C26A N7A C25A -151.9(9) .
C27A C26A N7A C25A -30.4(9) .
C31A C26A N7A C24A 62.4(12) .
C27A C26A N7A C24A -176.1(8) .
O4A C25A N8A C32A -21.0(15) .
N7A C25A N8A C32A 158.6(8) .
O4A C25A N8A C27A -170.7(9) .
N7A C25A N8A C27A 8.9(11) .
N9A C32A N8A C25A -82.1(11) .
N9A C32A N8A C27A 63.9(12) .
C28A C27A N8A C25A -148.5(9) .
C26A C27A N8A C25A -26.9(10) .
C28A C27A N8A C32A 62.3(13) .
C26A C27A N8A C32A -176.1(8) .
O5A C33A N9A C32A -24.0(15) .
N10A C33A N9A C32A 156.6(9) .
O5A C33A N9A C34A -171.1(10) .
N10A C33A N9A C34A 9.5(11) .
N8A C32A N9A C33A -78.7(11) .
N8A C32A N9A C34A 64.2(12) .
C39A C34A N9A C33A -148.7(9) .
C35A C34A N9A C33A -28.7(10) .
C39A C34A N9A C32A 64.2(13) .
C35A C34A N9A C32A -175.7(9) .
O5A C33A N10A C35A -163.6(10) .
N9A C33A N10A C35A 15.9(11) .
O5A C33A N10A C40A -16.1(16) .
N9A C33A N10A C40A 163.3(9) .
C36A C35A N10A C33A -153.6(10) .
C34A C35A N10A C33A -33.2(10) .
C36A C35A N10A C40A 60.1(14) .
C34A C35A N10A C40A -179.5(9) .
N11A C40A N10A C33A 115.6(10) .
N11A C40A N10A C35A -101.7(11) .
O6A C41A N11A C42A -164.5(11) .
N12A C41A N11A C42A 14.9(12) .
O6A C41A N11A C40A -16.1(18) .
N12A C41A N11A C40A 163.4(10) .
C47A C42A N11A C41A -152.7(11) .
C43A C42A N11A C41A -32.9(11) .
C47A C42A N11A C40A 58.5(15) .
C43A C42A N11A C40A 178.2(9) .
N10A C40A N11A C41A 115.1(11) .
N10A C40A N11A C42A -100.5(11) .
O6A C41A N12A C48A -24.2(18) .
N11A C41A N12A C48A 156.4(9) .
O6A C41A N12A C43A -169.9(11) .
N11A C41A N12A C43A 10.6(13) .
N1A C48A N12A C41A -76.4(13) .
N1A C48A N12A C43A 65.2(14) .
C44A C43A N12A C41A -150.0(11) .
C42A C43A N12A C41A -29.8(11) .
C44A C43A N12A C48A 64.1(14) .
C42A C43A N12A C48A -175.7(9) .
N1B C2B C3B N2B 36.8(8) .
C7B C2B C3B N2B 164.0(7) .
N1B C2B C3B C4B 164.8(8) .
C7B C2B C3B C4B -68.0(10) .
N2B C3B C4B C5B 178.3(8) .
C2B C3B C4B C5B 61.5(10) .
C3B C4B C5B C6B -54.4(11) .
C4B C5B C6B C7B 53.2(11) .
C5B C6B C7B C2B -52.9(11) .
N1B C2B C7B C6B 175.8(8) .
C3B C2B C7B C6B 60.4(10) .
N3B C10B C11B N4B 35.6(9) .
C15B C10B C11B N4B 164.6(8) .
N3B C10B C11B C12B 162.2(8) .
C15B C10B C11B C12B -68.8(10) .
N4B C11B C12B C13B 174.5(9) .
C10B C11B C12B C13B 59.5(11) .
C11B C12B C13B C14B -52.1(12) .
C12B C13B C14B C15B 51.3(13) .
N3B C10B C15B C14B 178.7(8) .
C11B C10B C15B C14B 60.9(10) .
C13B C14B C15B C10B -52.7(12) .
N5B C18B C19B N6B 35.9(9) .
C23B C18B C19B N6B 161.6(8) .
N5B C18B C19B C20B 164.4(8) .
C23B C18B C19B C20B -69.9(11) .
C18B C19B C20B C21B 62.8(11) .
C19B C20B C21B C22B -53.2(12) .
C20B C21B C22B C23B 49.3(13) .
N5B C18B C23B C22B 175.1(9) .
C19B C18B C23B C22B 59.5(10) .
C21B C22B C23B C18B -49.9(12) .
N7B C26B C27B N8B 35.1(9) .
C31B C26B C27B N8B 162.9(8) .
N7B C26B C27B C28B 162.3(8) .
C31B C26B C27B C28B -69.9(11) .
N8B C27B C28B C29B 175.4(9) .
C26B C27B C28B C29B 59.6(11) .
C27B C28B C29B C30B -49.9(12) .
C28B C29B C30B C31B 49.6(13) .
N7B C26B C31B C30B 178.5(9) .
C27B C26B C31B C30B 63.5(11) .
C29B C30B C31B C26B -54.7(13) .
N9B C34B C35B N10B 35.4(9) .
C39B C34B C35B N10B 163.3(8) .
N9B C34B C35B C36B 163.3(8) .
C39B C34B C35B C36B -68.8(10) .
N10B C35B C36B C37B 178.8(9) .
C34B C35B C36B C37B 62.1(11) .
C35B C36B C37B C38B -53.3(12) .
C36B C37B C38B C39B 52.9(12) .
C37B C38B C39B C34B -54.1(12) .
N9B C34B C39B C38B 177.6(9) .
C35B C34B C39B C38B 60.9(11) .
N11B C42B C43B N12B 34.1(9) .
C47B C42B C43B N12B 160.2(9) .
N11B C42B C43B C44B 160.5(8) .
C47B C42B C43B C44B -73.4(11) .
N12B C43B C44B C45B 177.7(9) .
C42B C43B C44B C45B 62.6(10) .
C43B C44B C45B C46B -51.2(12) .
C44B C45B C46B C47B 49.8(13) .
N11B C42B C47B C46B 179.1(9) .
C43B C42B C47B C46B 63.6(11) .
C45B C46B C47B C42B -53.3(12) .
O1B C1B N1B C2B -169.2(9) .
N2B C1B N1B C2B 12.6(10) .
O1B C1B N1B C48B -22.8(14) .
N2B C1B N1B C48B 159.0(8) .
C3B C2B N1B C1B -31.1(9) .
C7B C2B N1B C1B -151.8(9) .
C3B C2B N1B C48B -177.0(8) .
C7B C2B N1B C48B 62.3(12) .
N12B C48B N1B C1B -77.2(11) .
N12B C48B N1B C2B 64.7(11) .
O1B C1B N2B C8B -14.1(14) .
N1B C1B N2B C8B 164.1(8) .
O1B C1B N2B C3B -165.2(9) .
N1B C1B N2B C3B 12.9(10) .
N3B C8B N2B C1B 116.7(9) .
N3B C8B N2B C3B -96.7(10) .
C2B C3B N2B C1B -31.7(9) .
C4B C3B N2B C1B -153.2(9) .
C2B C3B N2B C8B 178.2(8) .
C4B C3B N2B C8B 56.7(12) .
O2B C9B N3B C8B -16.3(14) .
N4B C9B N3B C8B 163.6(8) .
O2B C9B N3B C10B -165.9(9) .
N4B C9B N3B C10B 14.0(10) .
N2B C8B N3B C9B 115.0(9) .
N2B C8B N3B C10B -100.1(10) .
C15B C10B N3B C9B -153.7(9) .
C11B C10B N3B C9B -31.3(9) .
C15B C10B N3B C8B 57.2(12) .
O2B C9B N4B C16B -24.4(14) .
N3B C9B N4B C16B 155.7(8) .
O2B C9B N4B C11B -169.3(9) .
N3B C9B N4B C11B 10.8(10) .
N5B C16B N4B C9B -79.3(11) .
N5B C16B N4B C11B 61.2(12) .
C12B C11B N4B C9B -149.4(9) .
C10B C11B N4B C9B -29.3(10) .
C12B C11B N4B C16B 66.7(12) .
C10B C11B N4B C16B -173.2(8) .
O3B C17B N5B C16B -23.3(15) .
N6B C17B N5B C16B 158.3(8) .
O3B C17B N5B C18B -173.2(10) .
N6B C17B N5B C18B 8.4(10) .
N4B C16B N5B C17B -79.7(11) .
N4B C16B N5B C18B 65.6(12) .
C23B C18B N5B C17B -148.2(9) .
C19B C18B N5B C17B -27.9(10) .
C23B C18B N5B C16B 62.7(13) .
C19B C18B N5B C16B -177.1(8) .
O3B C17B N6B C19B -161.8(10) .
N5B C17B N6B C19B 16.6(11) .
O3B C17B N6B C24B -15.6(16) .
N5B C17B N6B C24B 162.8(8) .
C18B C19B N6B C17B -33.0(10) .
C20B C19B N6B C17B -153.8(9) .
C18B C19B N6B C24B -178.0(8) .
C20B C19B N6B C24B 61.2(13) .
N7B C24B N6B C17B 114.9(10) .
N7B C24B N6B C19B -103.4(10) .
O4B C25B N7B C24B -13.3(16) .
N8B C25B N7B C24B 162.0(9) .
O4B C25B N7B C26B -163.8(10) .
N8B C25B N7B C26B 11.5(11) .
N6B C24B N7B C25B 114.6(10) .
N6B C24B N7B C26B -98.5(10) .
C31B C26B N7B C25B -149.0(10) .
C27B C26B N7B C25B -29.6(10) .
C31B C26B N7B C24B 60.1(13) .
O4B C25B N8B C32B -26.3(16) .
N7B C25B N8B C32B 158.5(8) .
O4B C25B N8B C27B -171.6(10) .
N7B C25B N8B C27B 13.2(11) .
N9B C32B N8B C25B -75.5(12) .
N9B C32B N8B C27B 65.6(12) .
C28B C27B N8B C25B -151.3(9) .
C26B C27B N8B C25B -30.7(10) .
C28B C27B N8B C32B 63.5(13) .
C26B C27B N8B C32B -175.9(8) .
O5B C33B N9B C32B -23.8(15) .
N10B C33B N9B C32B 158.3(8) .
O5B C33B N9B C34B -169.8(10) .
N10B C33B N9B C34B 12.4(11) .
N8B C32B N9B C33B -77.5(12) .
N8B C32B N9B C34B 63.3(12) .
C35B C34B N9B C33B -30.6(10) .
C39B C34B N9B C33B -151.1(9) .
C35B C34B N9B C32B -174.9(8) .
C39B C34B N9B C32B 64.5(12) .
O5B C33B N10B C40B -17.7(16) .
N9B C33B N10B C40B 160.1(9) .
O5B C33B N10B C35B -166.0(10) .
N9B C33B N10B C35B 11.9(11) .
N11B C40B N10B C33B 116.9(10) .
N11B C40B N10B C35B -99.1(11) .
C34B C35B N10B C33B -30.0(10) .
C36B C35B N10B C33B -151.9(9) .
C34B C35B N10B C40B -177.8(8) .
C36B C35B N10B C40B 60.3(13) .
O6B C41B N11B C40B -19.1(16) .
N12B C41B N11B C40B 161.0(9) .
O6B C41B N11B C42B -164.9(10) .
N12B C41B N11B C42B 15.2(11) .
N10B C40B N11B C41B 115.7(10) .
N10B C40B N11B C42B -103.7(10) .
C47B C42B N11B C41B -151.0(10) .
C43B C42B N11B C41B -31.4(10) .
C47B C42B N11B C40B 64.1(13) .
C43B C42B N11B C40B -176.2(9) .
O6B C41B N12B C48B -25.1(15) .
N11B C41B N12B C48B 154.8(8) .
O6B C41B N12B C43B -171.6(10) .
N11B C41B N12B C43B 8.3(11) .
N1B C48B N12B C41B -79.9(11) .
N1B C48B N12B C43B 62.5(12) .
C44B C43B N12B C41B -146.9(9) .
C42B C43B N12B C41B -27.2(10) .
C44B C43B N12B C48B 67.1(12) .
C42B C43B N12B C48B -173.2(8) .
Cl4G C1G Cl3G Cl3G 117.9(19) 4_565
Cl1G C1G Cl3G Cl3G -121.8(19) 4_565
Cl2G C1G Cl3G Cl3G -4(2) 4_565
Cl1I C1I Cl3I Cl3I 87(3) 4_565
Cl4I C1I Cl3I Cl3I -31(4) 4_565
Cl2I C1I Cl3I Cl3I -154(3) 4_565
Cl2N C1N Cl4N Cl4N -5.0(13) 3_655
Cl3N C1N Cl4N Cl4N -124.9(10) 3_655
Cl1N C1N Cl4N Cl4N 114.1(12) 3_655
