#------------------------------------------------------------------------------
#$Date: 2019-11-11 20:04:59 +0200 (Mon, 11 Nov 2019) $
#$Revision: 227200 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/57/4035759.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_4035759
loop_
_publ_author_name
'Molina-Muriel, Ricardo'
'Aragay, Gemma'
'Escudero-Adán, Eduardo C'
'Ballester, Pablo'
_publ_section_title
;
 Switching from Negative-Cooperativity to No-Cooperativity in the Binding
 of Ion-Pair Dimers by a Bis(calix[4]pyrrole) Macrocycle.
;
_journal_issue                   21
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              13507
_journal_page_last               13514
_journal_paper_doi               10.1021/acs.joc.8b02449
_journal_volume                  83
_journal_year                    2018
_chemical_formula_sum            'C145.6 H196.4 Cl2 F5.2 N16'
_chemical_formula_weight         2340.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.2095(14)
_cell_angle_beta                 90.5433(13)
_cell_angle_gamma                95.2728(13)
_cell_formula_units_Z            2
_cell_length_a                   12.5876(2)
_cell_length_b                   22.9066(4)
_cell_length_c                   24.9791(4)
_cell_measurement_reflns_used    28132
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.3510
_cell_measurement_theta_min      1.7830
_cell_volume                     6882.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    Sir2014
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  '1/4chi goniometer'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support 'magnetic support with MicroMount'
_diffrn_radiation_monochromator  'Confocal Max Flux optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            127613
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.751
_diffrn_reflns_theta_min         1.692
_diffrn_source                   'Microfocus rotating anode X-ray tube'
_diffrn_source_current           24
_diffrn_source_power             50
_diffrn_source_size              '0.2 mm x 0.2 mm fine focus'
_diffrn_source_type              'Rigaku MicroMax-007HF'
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       plate
_exptl_crystal_F_000             2526
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.459
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2409
_refine_ls_number_reflns         31747
_refine_ls_number_restraints     2229
_refine_ls_restrained_S_all      1.462
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.1046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3132
_refine_ls_wR_factor_ref         0.3467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19933
_reflns_number_total             31747
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo8b02449_si_002.cif
_cod_data_source_block           BCP-MTOA
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C145.60 H196.40 Cl2 F5.20 N16'
_cod_database_code               4035759
_shelx_shelxl_version_number     2014/7
_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   0.979
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.4478(2) 0.18161(13) 0.06029(13) 0.0336(7) Uani 1 1 d . . . . .
Cl1A Cl 0.46059(6) 0.37132(3) 0.09943(3) 0.03285(19) Uani 1 1 d . . . . .
N1A N 0.51503(19) 0.23237(11) 0.08725(10) 0.0326(6) Uani 1 1 d . . . . .
H1A H 0.5025 0.2695 0.0906 0.039 Uiso 1 1 calc R U . . .
C2A C 0.4954(3) 0.13178(14) 0.06528(14) 0.0408(8) Uani 1 1 d . . . . .
H2A H 0.4676 0.0912 0.0517 0.049 Uiso 1 1 calc R U . . .
N2A N 0.5952(2) 0.34274(12) 0.19994(11) 0.0372(6) Uani 1 1 d . . . . .
H2A1 H 0.5604 0.3499 0.1730 0.045 Uiso 1 1 calc R U . . .
C3A C 0.5937(3) 0.15298(14) 0.09458(15) 0.0424(8) Uani 1 1 d . . . . .
H3A H 0.6428 0.1287 0.1033 0.051 Uiso 1 1 calc DR U . . .
N3A N 0.3439(2) 0.38017(11) 0.21601(11) 0.0361(6) Uani 1 1 d . . . . .
H3A1 H 0.3728 0.3797 0.1849 0.043 Uiso 1 1 calc R U . . .
C4A C 0.6048(2) 0.21545(14) 0.10803(14) 0.0359(7) Uani 1 1 d . . . . .
N4A N 0.26334(19) 0.27139(11) 0.10184(10) 0.0328(6) Uani 1 1 d . . . . .
H4A H 0.3128 0.2993 0.1002 0.039 Uiso 1 1 calc R U . . .
C5A C 0.6971(2) 0.26154(15) 0.13657(15) 0.0406(8) Uani 1 1 d . . . . .
N5A N 0.8417(3) 0.40436(15) -0.01035(14) 0.0467(8) Uani 0.5 1 d . . P A 1
C13V C 0.8417(3) 0.40436(15) -0.01035(14) 0.0467(8) Uani 0.5 1 d . . P A 2
C6A C 0.7349(2) 0.30148(15) 0.09843(15) 0.0388(7) Uani 1 1 d . . . . .
N6A N 0.8773(3) 0.37472(16) -0.06086(16) 0.0780(13) Uani 1 1 d . . . . .
C7A C 0.7281(3) 0.27678(17) 0.04146(17) 0.0519(9) Uani 1 1 d . . . . .
H7A H 0.6990 0.2366 0.0265 0.062 Uiso 1 1 calc R U . . .
N7A N 0.8903(3) 0.41307(16) -0.09029(16) 0.0771(12) Uani 1 1 d . . . . .
C8A C 0.7632(3) 0.31026(17) 0.00622(16) 0.0514(9) Uani 1 1 d . . . . .
H8A H 0.7576 0.2929 -0.0322 0.062 Uiso 1 1 calc R U . . .
C9A C 0.8077(3) 0.37088(15) 0.02834(16) 0.0440(8) Uani 1 1 d . . . . .
C8B C 0.8062(3) 0.85207(15) 0.55513(14) 0.0445(8) Uani 1 1 d . . . . .
H8B H 0.7622 0.8304 0.5742 0.053 Uiso 1 1 calc R U . . .
C10A C 0.8164(3) 0.39528(17) 0.08507(15) 0.0464(8) Uani 1 1 d . . . . .
H10C H 0.8471 0.4351 0.1002 0.056 Uiso 1 1 calc R U . . .
C9B C 0.8103(3) 0.91544(14) 0.56907(12) 0.0347(7) Uani 1 1 d . . . . .
C11A C 0.7803(3) 0.36135(16) 0.11964(16) 0.0450(8) Uani 1 1 d . . . . .
H11C H 0.7862 0.3787 0.1581 0.054 Uiso 1 1 calc R U . . .
C12A C 0.8345(3) 0.46399(16) -0.00922(15) 0.0424(8) Uani 1 1 d . . . . .
H12C H 0.8135 0.4949 0.0204 0.051 Uiso 1 1 calc R U . A 1
C14A C 0.8577(3) 0.51736(15) -0.08661(14) 0.0417(8) Uani 1 1 d . . . . .
C15A C 0.8227(3) 0.50234(15) -0.14141(16) 0.0507(9) Uani 1 1 d . . . . .
H15C H 0.8042 0.4616 -0.1607 0.061 Uiso 1 1 calc R U . . .
C16A C 0.8146(3) 0.54707(15) -0.16846(14) 0.0471(8) Uani 1 1 d . . . . .
H16D H 0.7915 0.5360 -0.2057 0.056 Uiso 1 1 calc R U . . .
C17A C 0.8404(2) 0.60794(14) -0.14048(14) 0.0377(7) Uani 1 1 d . . . . .
C18A C 0.8739(3) 0.62250(16) -0.08490(15) 0.0435(8) Uani 1 1 d . . . . .
H18A H 0.8906 0.6633 -0.0652 0.052 Uiso 1 1 calc R U . . .
C17B C 0.4473(3) 1.14470(14) 0.74888(13) 0.0375(7) Uani 1 1 d . . . . .
C19A C 0.8835(3) 0.57767(16) -0.05760(16) 0.0468(8) Uani 1 1 d . . . . .
H19A H 0.9068 0.5884 -0.0204 0.056 Uiso 1 1 calc R U . . .
C18B C 0.4330(3) 1.08604(16) 0.75403(14) 0.0456(8) Uani 1 1 d . . . . .
H18B H 0.3795 1.0764 0.7765 0.055 Uiso 1 1 calc R U . . .
C21A C 0.6684(3) 0.29987(15) 0.19300(15) 0.0411(8) Uani 1 1 d . . . . .
C20B C 1.1001(3) 0.8005(2) 0.46303(16) 0.0563(10) Uani 1 1 d . . . . .
H20A H 1.0806 0.7777 0.4890 0.084 Uiso 1 1 calc R U . . .
H20B H 1.1416 0.8379 0.4823 0.084 Uiso 1 1 calc R U . . .
H20C H 1.1416 0.7768 0.4344 0.084 Uiso 1 1 calc R U . . .
C22A C 0.7039(3) 0.30265(19) 0.24584(17) 0.0578(10) Uani 1 1 d . . . . .
H22A H 0.7537 0.2789 0.2547 0.069 Uiso 1 1 calc R U . . .
C21B C 1.0318(3) 0.84907(16) 0.39398(13) 0.0404(7) Uani 1 1 d . . . . .
C23A C 0.6526(3) 0.34708(19) 0.28434(16) 0.0568(10) Uani 1 1 d . . . . .
H23A H 0.6622 0.3578 0.3229 0.068 Uiso 1 1 calc DR U . . .
C22B C 1.1260(3) 0.85260(18) 0.36769(15) 0.0473(8) Uani 1 1 d . . . . .
H22B H 1.1874 0.8354 0.3739 0.057 Uiso 1 1 calc R U . . .
C24A C 0.5856(3) 0.37211(15) 0.25480(14) 0.0435(8) Uani 1 1 d . . . . .
C23B C 1.1136(3) 0.88673(17) 0.32982(14) 0.0469(8) Uani 1 1 d . . . . .
H23B H 1.1655 0.8959 0.3064 0.056 Uiso 1 1 calc R U . . .
C25A C 0.5140(3) 0.42312(15) 0.27438(13) 0.0450(8) Uani 1 1 d . . . . .
C24B C 1.0130(3) 0.90422(15) 0.33306(13) 0.0405(7) Uani 1 1 d . . . . .
C26A C 0.5398(4) 0.45607(18) 0.33694(15) 0.0617(11) Uani 1 1 d . . . . .
H26A H 0.4896 0.4854 0.3504 0.092 Uiso 1 1 calc R U . . .
H26B H 0.6108 0.4765 0.3413 0.092 Uiso 1 1 calc R U . . .
H26C H 0.5351 0.4266 0.3579 0.092 Uiso 1 1 calc DR U . . .
C27A C 0.5378(3) 0.47088(16) 0.24144(15) 0.0504(9) Uani 1 1 d . . . . .
H27A H 0.4957 0.5045 0.2553 0.076 Uiso 1 1 calc R U . . .
H27B H 0.5202 0.4522 0.2026 0.076 Uiso 1 1 calc R U . . .
H27C H 0.6122 0.4855 0.2461 0.076 Uiso 1 1 calc R U . . .
C26B C 1.0438(3) 0.9762(2) 0.27489(18) 0.0617(11) Uani 1 1 d . . . . .
H26D H 1.0107 1.0025 0.2572 0.093 Uiso 1 1 calc R U . . .
H26E H 1.0793 0.9469 0.2475 0.093 Uiso 1 1 calc R U . . .
H26F H 1.0950 1.0002 0.3030 0.093 Uiso 1 1 calc R U . . .
C28A C 0.3970(3) 0.39897(14) 0.26742(13) 0.0421(8) Uani 1 1 d . . . . .
C27B C 0.8961(3) 0.98924(16) 0.34214(15) 0.0493(9) Uani 1 1 d . . . . .
H27D H 0.8626 1.0130 0.3218 0.074 Uiso 1 1 calc R U . . .
H27E H 0.9446 1.0157 0.3703 0.074 Uiso 1 1 calc R U . . .
H27F H 0.8425 0.9688 0.3594 0.074 Uiso 1 1 calc R U . . .
C29A C 0.3229(4) 0.39313(17) 0.30563(15) 0.0575(10) Uani 1 1 d . . . . .
H29A H 0.3357 0.4025 0.3440 0.069 Uiso 1 1 calc DR U . . .
C28B C 0.8823(3) 0.90118(15) 0.25626(13) 0.0389(7) Uani 1 1 d . . . . .
C30A C 0.2237(3) 0.37056(17) 0.27720(15) 0.0507(9) Uani 1 1 d . . . . .
H30A H 0.1599 0.3627 0.2936 0.061 Uiso 1 1 calc DR U . . .
C31A C 0.2375(3) 0.36225(14) 0.22162(14) 0.0397(7) Uani 1 1 d . . . . .
C30B C 0.7958(3) 0.84801(16) 0.17553(13) 0.0421(8) Uani 1 1 d . . . . .
H30B H 0.7792 0.8313 0.1376 0.051 Uiso 1 1 calc R U . . .
C32A C 0.1580(3) 0.34259(14) 0.17262(14) 0.0376(7) Uani 1 1 d . . . . .
C31B C 0.7350(3) 0.83911(15) 0.21821(13) 0.0370(7) Uani 1 1 d . . . . .
C33A C 0.0446(3) 0.33885(16) 0.19472(16) 0.0472(8) Uani 1 1 d . . . . .
H33A H -0.0063 0.3250 0.1639 0.071 Uiso 1 1 calc R U . . .
H33B H 0.0300 0.3785 0.2171 0.071 Uiso 1 1 calc R U . . .
H33C H 0.0393 0.3107 0.2170 0.071 Uiso 1 1 calc R U . . .
C32B C 0.6231(3) 0.80739(14) 0.21774(13) 0.0388(7) Uani 1 1 d . . . . .
C34A C 0.1764(2) 0.28088(14) 0.13464(14) 0.0359(7) Uani 1 1 d . . . . .
C33B C 0.5786(3) 0.78658(17) 0.15658(14) 0.0511(9) Uani 1 1 d . . . . .
H33D H 0.5112 0.7626 0.1545 0.077 Uiso 1 1 calc R U . . .
H33E H 0.6280 0.7625 0.1332 0.077 Uiso 1 1 calc R U . . .
H33F H 0.5689 0.8218 0.1441 0.077 Uiso 1 1 calc R U . . .
C35A C 0.1172(3) 0.22541(15) 0.12564(15) 0.0431(8) Uani 1 1 d . . . . .
H35A H 0.0536 0.2182 0.1424 0.052 Uiso 1 1 calc R U . . .
C34B C 0.6225(3) 0.75128(14) 0.23864(13) 0.0383(7) Uani 1 1 d . . . . .
C36A C 0.1690(3) 0.18170(15) 0.08690(16) 0.0444(8) Uani 1 1 d . . . . .
H36A H 0.1460 0.1403 0.0736 0.053 Uiso 1 1 calc R U . . .
C35B C 0.6002(3) 0.69062(15) 0.21070(15) 0.0449(8) Uani 1 1 d . . . . .
H35B H 0.5816 0.6748 0.1729 0.054 Uiso 1 1 calc R U . . .
C37A C 0.2603(2) 0.21052(13) 0.07177(13) 0.0350(7) Uani 1 1 d . . . . .
C36B C 0.6104(3) 0.65636(15) 0.24888(15) 0.0445(8) Uani 1 1 d . . . . .
H36B H 0.5994 0.6141 0.2409 0.053 Uiso 1 1 calc R U . . .
C38A C 0.3440(3) 0.18585(14) 0.03074(13) 0.0369(7) Uani 1 1 d . . . . .
C37B C 0.6393(3) 0.69606(14) 0.29951(14) 0.0379(7) Uani 1 1 d . . . . .
C39A C 0.3014(3) 0.12180(16) -0.00461(16) 0.0520(9) Uani 1 1 d . . . . .
H39A H 0.2346 0.1237 -0.0226 0.078 Uiso 1 1 calc R U . . .
H39B H 0.2911 0.0952 0.0189 0.078 Uiso 1 1 calc R U . . .
H39C H 0.3519 0.1063 -0.0323 0.078 Uiso 1 1 calc R U . . .
C38B C 0.6591(3) 0.68468(14) 0.35590(14) 0.0408(8) Uani 1 1 d . . . . .
Cl1B Cl 0.70921(6) 0.87845(3) 0.39250(3) 0.0356(2) Uani 1 1 d . . . . .
N1B N 0.8268(2) 0.75629(12) 0.39092(10) 0.0367(6) Uani 1 1 d . . . . .
H1B H 0.7971 0.7886 0.3910 0.044 Uiso 1 1 calc R U . . .
C1B C 0.7771(3) 0.69754(14) 0.37359(13) 0.0401(8) Uani 1 1 d . . . . .
C2B C 0.8522(3) 0.65972(16) 0.37865(14) 0.0461(8) Uani 1 1 d . . . . .
H2B H 0.8420 0.6173 0.3693 0.055 Uiso 1 1 calc R U . . .
N2B N 0.9625(2) 0.88037(12) 0.37204(10) 0.0364(6) Uani 1 1 d . . . . .
H2B1 H 0.8974 0.8844 0.3813 0.044 Uiso 1 1 calc R U . . .
C3B C 0.9470(3) 0.69582(17) 0.40029(15) 0.0483(9) Uani 1 1 d . . . . .
H3B H 1.0104 0.6815 0.4081 0.058 Uiso 1 1 calc R U . . .
N3B N 0.7887(2) 0.87173(11) 0.26721(10) 0.0351(6) Uani 1 1 d . . . . .
H3B1 H 0.7667 0.8734 0.3000 0.042 Uiso 1 1 calc R U . . .
C4B C 0.9307(3) 0.75562(16) 0.40805(13) 0.0409(8) Uani 1 1 d . . . . .
N4B N 0.6468(2) 0.75395(11) 0.29330(11) 0.0362(6) Uani 1 1 d . . . . .
H4B H 0.6641 0.7870 0.3196 0.043 Uiso 1 1 calc R U . . .
C5B C 0.9984(3) 0.81510(16) 0.43651(13) 0.0418(8) Uani 1 1 d . . . . .
N5B N 0.7119(2) 0.92241(12) 0.65383(11) 0.0407(6) Uani 1 1 d . . . . .
C6B C 0.9342(3) 0.85249(15) 0.48387(13) 0.0382(7) Uani 1 1 d . . . . .
N6B N 0.6507(2) 0.95926(12) 0.68632(11) 0.0424(7) Uani 1 1 d . . . . .
C7B C 0.8669(3) 0.82181(16) 0.51358(13) 0.0431(8) Uani 1 1 d . . . . .
H7B H 0.8636 0.7794 0.5047 0.052 Uiso 1 1 calc R U . . .
N7B N 0.6405(2) 1.00721(13) 0.66597(12) 0.0368(6) Uani 0.5 1 d . . P B 1
C12V C 0.6405(2) 1.00721(13) 0.66597(12) 0.0368(6) Uani 0.5 1 d . . P B 2
C10B C 0.8791(3) 0.94732(15) 0.54201(13) 0.0411(8) Uani 1 1 d . . . . .
H10D H 0.8847 0.9898 0.5522 0.049 Uiso 1 1 calc R U . . .
C13A C 0.8642(3) 0.46894(15) -0.05993(14) 0.0490(8) Uani 0.5 1 d . . P A 1
N5AA N 0.8642(3) 0.46894(15) -0.05993(14) 0.0490(8) Uani 0.5 1 d . . P A 2
C11B C 0.9395(3) 0.91577(15) 0.49973(13) 0.0411(8) Uani 1 1 d . . . . .
H11D H 0.9849 0.9375 0.4814 0.049 Uiso 1 1 calc R U . . .
C12B C 0.7425(2) 0.94663(12) 0.61198(11) 0.0352(6) Uani 0.5 1 d . . P B 1
N7BB N 0.7425(2) 0.94663(12) 0.61198(11) 0.0352(6) Uani 0.5 1 d . . P B 2
C13B C 0.6988(3) 0.99993(14) 0.61867(12) 0.0367(7) Uani 1 1 d . . . . .
H13C H 0.7065 1.0261 0.5961 0.044 Uiso 1 1 calc R U . B 1
C14B C 0.5755(3) 1.05481(14) 0.69330(12) 0.0359(7) Uani 1 1 d . . . . .
C15B C 0.5915(3) 1.11309(14) 0.68741(14) 0.0390(7) Uani 1 1 d . . . . .
H15D H 0.6448 1.1224 0.6647 0.047 Uiso 1 1 calc R U . . .
C16B C 0.5283(3) 1.15798(15) 0.71528(14) 0.0395(7) Uani 1 1 d . . . . .
H16E H 0.5402 1.1972 0.7114 0.047 Uiso 1 1 calc R U . . .
C20A C 0.7913(3) 0.22526(17) 0.14440(19) 0.0534(10) Uani 1 1 d . . . . .
H20D H 0.8524 0.2533 0.1603 0.080 Uiso 1 1 calc R U . . .
H20E H 0.8086 0.1993 0.1089 0.080 Uiso 1 1 calc R U . . .
H20F H 0.7713 0.2007 0.1689 0.080 Uiso 1 1 calc R U . . .
C19B C 0.4956(3) 1.04138(16) 0.72688(15) 0.0460(8) Uani 1 1 d . . . . .
H19B H 0.4841 1.0023 0.7311 0.055 Uiso 1 1 calc R U . . .
C25B C 0.9572(3) 0.94220(15) 0.30230(14) 0.0430(8) Uani 1 1 d . . . . .
C29B C 0.8880(3) 0.88696(16) 0.19892(14) 0.0444(8) Uani 1 1 d . . . . .
H29B H 0.9428 0.9006 0.1793 0.053 Uiso 1 1 calc R U . . .
C39B C 0.5927(3) 0.72457(15) 0.40120(15) 0.0484(9) Uani 1 1 d . . . . .
H39D H 0.6073 0.7174 0.4365 0.073 Uiso 1 1 calc R U . . .
H39E H 0.5180 0.7142 0.3913 0.073 Uiso 1 1 calc R U . . .
H39F H 0.6114 0.7669 0.4039 0.073 Uiso 1 1 calc R U . . .
C40B C 0.6243(3) 0.61728(15) 0.35099(16) 0.0515(9) Uani 1 1 d . . . . .
H40A H 0.6326 0.6101 0.3868 0.077 Uiso 1 1 calc R U . . .
H40B H 0.6678 0.5918 0.3248 0.077 Uiso 1 1 calc R U . . .
H40C H 0.5509 0.6079 0.3383 0.077 Uiso 1 1 calc R U . . .
C40A C 0.3653(3) 0.22684(16) -0.00837(13) 0.0444(8) Uani 1 1 d . . . . .
H40D H 0.3000 0.2288 -0.0276 0.067 Uiso 1 1 calc R U . . .
H40E H 0.4168 0.2100 -0.0350 0.067 Uiso 1 1 calc R U . . .
H40F H 0.3925 0.2672 0.0132 0.067 Uiso 1 1 calc R U . . .
C1C C 0.9334(10) 0.6948(6) 0.1551(4) 0.103(4) Uani 0.5 1 d D U P C 1
H1C1 H 0.8590 0.7017 0.1523 0.123 Uiso 0.5 1 calc R U P C 1
H1C2 H 0.9417 0.6544 0.1308 0.123 Uiso 0.5 1 calc R U P C 1
C2C C 1.0002(11) 0.7414(6) 0.1330(4) 0.105(3) Uani 0.5 1 d D U P C 1
H2C1 H 1.0743 0.7327 0.1318 0.126 Uiso 0.5 1 calc R U P C 1
H2C2 H 0.9963 0.7820 0.1577 0.126 Uiso 0.5 1 calc R U P C 1
C3C C 0.9588(10) 0.7386(5) 0.0740(4) 0.114(3) Uani 0.5 1 d D U P C 1
H3C1 H 0.9588 0.6972 0.0501 0.137 Uiso 0.5 1 calc R U P C 1
H3C2 H 0.8857 0.7491 0.0758 0.137 Uiso 0.5 1 calc R U P C 1
C4C C 1.0265(11) 0.7818(5) 0.0489(5) 0.129(3) Uani 0.5 1 d D U P C 1
H4C1 H 1.1009 0.7804 0.0587 0.154 Uiso 0.5 1 calc R U P C 1
H4C2 H 1.0180 0.7669 0.0086 0.154 Uiso 0.5 1 calc R U P C 1
C5C C 1.0022(15) 0.8467(5) 0.0665(7) 0.133(3) Uani 0.5 1 d D U P C 1
H5C1 H 1.0246 0.8656 0.1053 0.159 Uiso 0.5 1 calc R U P C 1
H5C2 H 0.9262 0.8491 0.0626 0.159 Uiso 0.5 1 calc R U P C 1
C6C C 1.0645(14) 0.8801(5) 0.0282(5) 0.126(3) Uani 0.5 1 d D U P C 1
H6C1 H 1.1345 0.8657 0.0208 0.151 Uiso 0.5 1 calc R U P C 1
H6C2 H 1.0256 0.8734 -0.0071 0.151 Uiso 0.5 1 calc R U P C 1
C7C C 1.0741(13) 0.9470(5) 0.0607(6) 0.131(3) Uani 0.5 1 d D U P C 1
H7C1 H 1.1139 0.9528 0.0956 0.157 Uiso 0.5 1 calc R U P C 1
H7C2 H 1.0035 0.9600 0.0694 0.157 Uiso 0.5 1 calc R U P C 1
C8C C 1.1312(14) 0.9857(6) 0.0266(7) 0.141(4) Uani 0.5 1 d D U P C 1
H8C1 H 1.0888 0.9825 -0.0064 0.211 Uiso 0.5 1 calc R U P C 1
H8C2 H 1.1994 0.9714 0.0163 0.211 Uiso 0.5 1 calc R U P C 1
H8C3 H 1.1411 1.0277 0.0486 0.211 Uiso 0.5 1 calc R U P C 1
C9C C 0.9021(3) 0.64266(16) 0.23031(15) 0.0522(9) Uani 1 1 d D . . . .
H9C1 H 0.8259 0.6459 0.2286 0.063 Uiso 1 1 calc R U . . .
H9C2 H 0.9222 0.6469 0.2689 0.063 Uiso 1 1 calc R U . . .
C10C C 0.9232(4) 0.57869(17) 0.19550(17) 0.0763(14) Uani 1 1 d D . . . .
H10A H 0.9995 0.5760 0.1925 0.092 Uiso 1 1 calc R U . . .
H10B H 0.8920 0.5706 0.1582 0.092 Uiso 1 1 calc R U . . .
C11C C 0.8741(4) 0.5313(2) 0.22337(16) 0.0742(14) Uani 1 1 d D . . . .
H11A H 0.8062 0.5435 0.2384 0.089 Uiso 1 1 calc R U . . .
H11B H 0.8606 0.4922 0.1955 0.089 Uiso 1 1 calc R U . . .
C12C C 0.9457(3) 0.52427(18) 0.27000(17) 0.0641(11) Uani 1 1 d D U . . .
H12A H 0.9611 0.5637 0.2973 0.077 Uiso 1 1 calc R U . . .
H12B H 1.0127 0.5109 0.2547 0.077 Uiso 1 1 calc R U . . .
C13C C 0.8960(4) 0.4788(2) 0.29905(18) 0.0674(11) Uani 1 1 d D U . . .
H13A H 0.8292 0.4925 0.3145 0.081 Uiso 1 1 calc R U . . .
H13B H 0.8796 0.4396 0.2715 0.081 Uiso 1 1 calc R U . . .
C14C C 0.9652(4) 0.4702(2) 0.3450(2) 0.0836(14) Uani 1 1 d D U . . .
H14A H 1.0351 0.4620 0.3304 0.100 Uiso 1 1 calc R U . . .
H14B H 0.9741 0.5084 0.3744 0.100 Uiso 1 1 calc R U . . .
C15C C 0.9269(6) 0.4212(4) 0.3701(3) 0.144(2) Uani 1 1 d D U . . .
H15A H 0.9176 0.3828 0.3408 0.173 Uiso 1 1 calc R U . . .
H15B H 0.8574 0.4294 0.3852 0.173 Uiso 1 1 calc R U . . .
C16C C 1.0005(9) 0.4136(5) 0.4165(4) 0.203(4) Uani 1 1 d D U . . .
H16A H 0.9868 0.3729 0.4202 0.305 Uiso 1 1 calc R U . . .
H16B H 0.9871 0.4427 0.4511 0.305 Uiso 1 1 calc R U . . .
H16C H 1.0736 0.4203 0.4073 0.305 Uiso 1 1 calc R U . . .
C17C C 1.0767(3) 0.6953(2) 0.21786(16) 0.0578(10) Uani 1 1 d D U . . .
H17A H 1.1090 0.7329 0.2118 0.069 Uiso 1 1 calc R U . . .
H17B H 1.0980 0.6618 0.1879 0.069 Uiso 1 1 calc R U . . .
C18C C 1.1220(3) 0.6897(3) 0.2725(2) 0.0821(13) Uani 1 1 d D U . . .
H18C H 1.0833 0.6560 0.2827 0.098 Uiso 0.5 1 calc R U P D 1
H18D H 1.1160 0.7270 0.3021 0.098 Uiso 0.5 1 calc R U P D 1
H18E H 1.1185 0.6469 0.2714 0.098 Uiso 0.5 1 calc R U P E 2
H18F H 1.0788 0.7100 0.3028 0.098 Uiso 0.5 1 calc R U P E 2
C19C C 1.2406(5) 0.6783(5) 0.2638(4) 0.082(2) Uani 0.5 1 d D U P F 1
H19C H 1.2446 0.6403 0.2348 0.099 Uiso 0.5 1 calc R U P F 1
H19D H 1.2764 0.7110 0.2509 0.099 Uiso 0.5 1 calc R U P F 1
C20C C 1.2992(7) 0.6750(4) 0.3158(4) 0.094(2) Uani 0.5 1 d D U P F 1
H20G H 1.2681 0.7006 0.3484 0.113 Uiso 0.5 1 calc R U P F 1
H20H H 1.3734 0.6905 0.3153 0.113 Uiso 0.5 1 calc R U P F 1
C21C C 1.2928(14) 0.6084(4) 0.3199(4) 0.111(3) Uani 0.5 1 d D U P F 1
H21A H 1.2244 0.5865 0.3051 0.134 Uiso 0.5 1 calc R U P F 1
H21B H 1.3490 0.5869 0.2991 0.134 Uiso 0.5 1 calc R U P F 1
C22C C 1.3066(12) 0.6136(5) 0.3825(5) 0.133(3) Uani 0.5 1 d D U P F 1
H22C H 1.3697 0.6411 0.3976 0.159 Uiso 0.5 1 calc R U P F 1
H22D H 1.2455 0.6313 0.4017 0.159 Uiso 0.5 1 calc R U P F 1
C23C C 1.3171(13) 0.5522(6) 0.3938(6) 0.148(3) Uani 0.5 1 d D U P F 1
H23C H 1.3868 0.5518 0.4105 0.178 Uiso 0.5 1 calc R U P F 1
H23D H 1.3077 0.5192 0.3594 0.178 Uiso 0.5 1 calc R U P F 1
C24C C 1.2278(16) 0.5449(9) 0.4345(9) 0.194(6) Uani 0.5 1 d D U P F 1
H24A H 1.1792 0.5103 0.4156 0.291 Uiso 0.5 1 d R U P F 1
H24B H 1.1893 0.5803 0.4471 0.291 Uiso 0.5 1 d R U P F 1
H24C H 1.2617 0.5369 0.4659 0.291 Uiso 0.5 1 d R U P F 1
C25C C 0.9223(4) 0.75214(18) 0.25253(15) 0.0602(10) Uani 1 1 d D U . . .
H25A H 0.9361 0.7526 0.2905 0.090 Uiso 1 1 d R U . . .
H25B H 0.8471 0.7528 0.2463 0.090 Uiso 1 1 d R U . . .
H25C H 0.9603 0.7874 0.2454 0.090 Uiso 1 1 d R U . . .
N1C N 0.9584(2) 0.69493(13) 0.21379(11) 0.0463(7) Uani 1 1 d D U . . .
C19G C 1.2378(5) 0.7180(4) 0.2839(4) 0.084(2) Uani 0.5 1 d D U P F 2
H19E H 1.2490 0.7530 0.2694 0.101 Uiso 0.5 1 calc R U P F 2
H19F H 1.2542 0.7314 0.3237 0.101 Uiso 0.5 1 calc R U P F 2
C20G C 1.3096(6) 0.6693(4) 0.2552(5) 0.093(2) Uani 0.5 1 d D U P F 2
H20I H 1.2986 0.6599 0.2151 0.111 Uiso 0.5 1 calc R U P F 2
H20J H 1.3837 0.6850 0.2645 0.111 Uiso 0.5 1 calc R U P F 2
C21G C 1.2864(8) 0.6115(4) 0.2729(4) 0.091(2) Uani 0.5 1 d D U P F 2
H21C H 1.3436 0.5856 0.2611 0.109 Uiso 0.5 1 calc R U P F 2
H21D H 1.2208 0.5895 0.2542 0.109 Uiso 0.5 1 calc R U P F 2
C22G C 1.2757(15) 0.6241(5) 0.3361(5) 0.120(3) Uani 0.5 1 d D U P F 2
H22E H 1.2062 0.6374 0.3471 0.143 Uiso 0.5 1 calc R U P F 2
H22F H 1.3304 0.6554 0.3560 0.143 Uiso 0.5 1 calc R U P F 2
C23G C 1.2895(10) 0.5610(5) 0.3486(5) 0.113(3) Uani 0.5 1 d D U P F 2
H23E H 1.2429 0.5282 0.3241 0.136 Uiso 0.5 1 calc R U P F 2
H23F H 1.3628 0.5511 0.3440 0.136 Uiso 0.5 1 calc R U P F 2
C24G C 1.2580(18) 0.5716(9) 0.4104(6) 0.174(5) Uani 0.5 1 d D U P F 2
H24D H 1.1902 0.5880 0.4155 0.260 Uiso 0.5 1 d R U P F 2
H24E H 1.3107 0.5990 0.4354 0.260 Uiso 0.5 1 d R U P F 2
H24F H 1.2526 0.5327 0.4181 0.260 Uiso 0.5 1 d R U P F 2
C1D C 0.4777(8) 0.1619(4) 0.2534(4) 0.072(2) Uani 0.45 1 d D U P G 1
H9DA H 0.5380 0.1904 0.2508 0.086 Uiso 0.45 1 d R U P G 1
H9DB H 0.4829 0.1539 0.2894 0.086 Uiso 0.45 1 d R U P G 1
C2D C 0.4856(7) 0.1037(4) 0.2061(4) 0.078(2) Uani 0.45 1 d D U P G 1
H10E H 0.4327 0.0721 0.2108 0.094 Uiso 0.45 1 calc R U P G 1
H10F H 0.4696 0.1115 0.1708 0.094 Uiso 0.45 1 calc R U P G 1
C3D C 0.5960(6) 0.0811(4) 0.2046(4) 0.063(2) Uani 0.45 1 d D U P G 1
H11E H 0.6482 0.1130 0.2001 0.076 Uiso 0.45 1 calc R U P G 1
H11F H 0.6118 0.0741 0.2403 0.076 Uiso 0.45 1 calc R U P G 1
C4D C 0.6092(6) 0.0231(4) 0.1590(4) 0.068(2) Uani 0.45 1 d D U P G 1
H12D H 0.5622 -0.0097 0.1660 0.081 Uiso 0.45 1 calc R U P G 1
H12E H 0.5854 0.0286 0.1238 0.081 Uiso 0.45 1 calc R U P G 1
C5D C 0.7193(5) 0.0032(3) 0.1523(4) 0.0587(19) Uani 0.45 1 d D U P G 1
H13D H 0.7194 -0.0293 0.1178 0.070 Uiso 0.45 1 calc R U P G 1
H13E H 0.7343 -0.0142 0.1825 0.070 Uiso 0.45 1 calc R U P G 1
C6D C 0.8094(6) 0.0507(4) 0.1516(5) 0.076(2) Uani 0.45 1 d D U P G 1
H14C H 0.8151 0.0818 0.1873 0.092 Uiso 0.45 1 calc R U P G 1
H14D H 0.7944 0.0702 0.1229 0.092 Uiso 0.45 1 calc R U P G 1
C7D C 0.9146(6) 0.0226(5) 0.1405(5) 0.083(3) Uani 0.45 1 d D U P G 1
H15E H 0.9041 -0.0144 0.1097 0.099 Uiso 0.45 1 calc R U P G 1
H15F H 0.9374 0.0114 0.1732 0.099 Uiso 0.45 1 calc R U P G 1
C8D C 1.0018(8) 0.0660(5) 0.1266(6) 0.097(3) Uani 0.45 1 d D U P G 1
H16F H 1.0206 0.0487 0.0887 0.146 Uiso 0.45 1 d R U P G 1
H16G H 1.0635 0.0709 0.1509 0.146 Uiso 0.45 1 d R U P G 1
H16H H 0.9762 0.1051 0.1304 0.146 Uiso 0.45 1 d R U P G 1
C9D C 0.2815(6) 0.1587(5) 0.2504(5) 0.078(2) Uani 0.45 1 d D U P G 1
H1DA H 0.2889 0.1370 0.2783 0.093 Uiso 0.45 1 calc R U P G 1
H1DB H 0.2699 0.1282 0.2146 0.093 Uiso 0.45 1 calc R U P G 1
C10D C 0.1810(6) 0.1921(5) 0.2625(6) 0.089(3) Uani 0.45 1 d D U P G 1
H2DA H 0.1789 0.2211 0.2408 0.107 Uiso 0.45 1 calc R U P G 1
H2DB H 0.1805 0.2142 0.3018 0.107 Uiso 0.45 1 calc R U P G 1
C11D C 0.0826(6) 0.1433(5) 0.2465(6) 0.095(3) Uani 0.45 1 d D U P G 1
H3DA H 0.0811 0.1228 0.2068 0.114 Uiso 0.45 1 calc R U P G 1
H3DB H 0.0870 0.1130 0.2666 0.114 Uiso 0.45 1 calc R U P G 1
C12D C -0.0185(7) 0.1759(6) 0.2616(7) 0.132(3) Uani 0.45 1 d D U P G 1
H4DA H -0.0090 0.2035 0.2990 0.159 Uiso 0.45 1 calc R U P G 1
H4DB H -0.0295 0.2000 0.2361 0.159 Uiso 0.45 1 calc R U P G 1
C13D C -0.1164(9) 0.1311(8) 0.2589(7) 0.162(4) Uani 0.45 1 d D U P G 1
H5DA H -0.0980 0.0897 0.2435 0.194 Uiso 0.45 1 calc R U P G 1
H5DB H -0.1712 0.1384 0.2347 0.194 Uiso 0.45 1 calc R U P G 1
C14D C -0.1593(16) 0.1384(8) 0.3173(8) 0.190(5) Uani 0.45 1 d D U P G 1
H6DA H -0.1086 0.1252 0.3398 0.229 Uiso 0.45 1 calc R U P G 1
H6DB H -0.2259 0.1127 0.3146 0.229 Uiso 0.45 1 calc R U P G 1
C15D C -0.1777(16) 0.2049(9) 0.3453(9) 0.198(5) Uani 0.45 1 d D U P G 1
H7DA H -0.1562 0.2300 0.3210 0.237 Uiso 0.45 1 calc R U P G 1
H7DB H -0.1354 0.2200 0.3799 0.237 Uiso 0.45 1 calc R U P G 1
C16D C -0.2971(16) 0.2084(11) 0.3572(11) 0.200(7) Uani 0.45 1 d D U P G 1
H8DA H -0.2980 0.2520 0.3688 0.300 Uiso 0.45 1 d R U P G 1
H8DB H -0.3120 0.1925 0.3884 0.300 Uiso 0.45 1 d R U P G 1
H8DC H -0.3503 0.1908 0.3280 0.300 Uiso 0.45 1 d R U P G 1
C17D C 0.3982(11) 0.2501(5) 0.3033(4) 0.092(3) Uani 0.45 1 d D U P G 1
H17C H 0.4556 0.2789 0.2979 0.111 Uiso 0.45 1 calc R U P G 1
H17D H 0.3338 0.2708 0.3106 0.111 Uiso 0.45 1 calc R U P G 1
C18D C 0.4265(13) 0.2260(5) 0.3525(4) 0.123(3) Uani 0.45 1 d D U P G 1
H18H H 0.3629 0.2069 0.3647 0.148 Uiso 0.45 1 calc R U P G 1
H18I H 0.4772 0.1958 0.3413 0.148 Uiso 0.45 1 calc R U P G 1
C19D C 0.4753(11) 0.2800(7) 0.4000(5) 0.139(4) Uani 0.45 1 d D U P G 1
H19G H 0.5209 0.2662 0.4246 0.167 Uiso 0.45 1 calc R U P G 1
H19H H 0.5172 0.3094 0.3854 0.167 Uiso 0.45 1 calc R U P G 1
C20D C 0.3804(13) 0.3080(7) 0.4308(7) 0.149(4) Uani 0.45 1 d D U P G 1
H20O H 0.3469 0.2807 0.4506 0.179 Uiso 0.45 1 calc R U P G 1
H20K H 0.3281 0.3132 0.4042 0.179 Uiso 0.45 1 calc R U P G 1
C21D C 0.4169(13) 0.3703(7) 0.4725(8) 0.151(4) Uani 0.45 1 d D U P G 1
H21K H 0.4657 0.3942 0.4551 0.181 Uiso 0.45 1 calc R U P G 1
H21L H 0.4531 0.3646 0.5048 0.181 Uiso 0.45 1 calc R U P G 1
C22D C 0.3153(13) 0.4031(6) 0.4898(8) 0.149(4) Uani 0.45 1 d D U P G 1
H22H H 0.2715 0.4015 0.4572 0.178 Uiso 0.45 1 calc R U P G 1
H22I H 0.2734 0.3839 0.5138 0.178 Uiso 0.45 1 calc R U P G 1
C23D C 0.3538(12) 0.4693(6) 0.5210(10) 0.135(4) Uani 0.45 1 d D U P G 1
H23G H 0.3954 0.4879 0.4965 0.162 Uiso 0.45 1 calc R U P G 1
H23H H 0.3994 0.4702 0.5528 0.162 Uiso 0.45 1 calc R U P G 1
C24D C 0.2581(13) 0.5060(8) 0.5412(7) 0.146(5) Uani 0.45 1 d D U P G 1
H24G H 0.2417 0.5327 0.5194 0.219 Uiso 0.45 1 d R U P G 1
H24H H 0.2699 0.5291 0.5795 0.219 Uiso 0.45 1 d R U P G 1
H24I H 0.1996 0.4751 0.5379 0.219 Uiso 0.45 1 d R U P G 1
C25D C 0.3833(10) 0.2225(5) 0.2024(4) 0.040(2) Uani 0.45 1 d D U P G 1
H25D H 0.3721 0.1951 0.1655 0.060 Uiso 0.45 1 d R U P G 1
H25E H 0.4556 0.2410 0.2070 0.060 Uiso 0.45 1 d R U P G 1
H25F H 0.3353 0.2537 0.2075 0.060 Uiso 0.45 1 d R U P G 1
N1D N 0.3802(5) 0.1936(3) 0.2493(3) 0.0470(19) Uani 0.45 1 d D U P G 1
C1' C 0.2464(6) 0.2040(5) 0.2545(4) 0.076(2) Uani 0.4 1 d D U P H -2
H1'A H 0.2160 0.1984 0.2174 0.092 Uiso 0.4 1 calc R U P H -2
H1'B H 0.2440 0.2466 0.2747 0.092 Uiso 0.4 1 calc R U P H -2
C2' C 0.1731(6) 0.1663(5) 0.2831(5) 0.077(3) Uani 0.4 1 d D U P H -2
H2'A H 0.2055 0.1668 0.3187 0.092 Uiso 0.4 1 calc R U P H -2
H2'B H 0.1629 0.1243 0.2601 0.092 Uiso 0.4 1 calc R U P H -2
C3' C 0.0645(6) 0.1927(5) 0.2925(6) 0.085(3) Uani 0.4 1 d D U P H -2
H3'A H 0.0745 0.2329 0.3192 0.102 Uiso 0.4 1 calc R U P H -2
H3'B H 0.0377 0.1975 0.2576 0.102 Uiso 0.4 1 calc R U P H -2
C4' C -0.0179(7) 0.1530(5) 0.3139(5) 0.094(3) Uani 0.4 1 d D U P H -2
H4'A H -0.0253 0.1124 0.2879 0.113 Uiso 0.4 1 calc R U P H -2
H4'B H 0.0086 0.1494 0.3493 0.113 Uiso 0.4 1 calc R U P H -2
C5' C -0.1264(7) 0.1757(6) 0.3219(5) 0.105(3) Uani 0.4 1 d D U P H -2
H5'A H -0.1780 0.1438 0.3272 0.126 Uiso 0.4 1 calc R U P H -2
H5'B H -0.1489 0.1869 0.2892 0.126 Uiso 0.4 1 calc R U P H -2
C6' C -0.1207(9) 0.2323(6) 0.3740(6) 0.110(3) Uani 0.4 1 d D U P H -2
H6'A H -0.0786 0.2253 0.4040 0.132 Uiso 0.4 1 calc R U P H -2
H6'B H -0.0878 0.2682 0.3650 0.132 Uiso 0.4 1 calc R U P H -2
C7' C -0.2342(9) 0.2415(7) 0.3916(7) 0.115(4) Uani 0.4 1 d D U P H -2
H7'A H -0.2647 0.2063 0.4026 0.138 Uiso 0.4 1 calc R U P H -2
H7'B H -0.2769 0.2449 0.3603 0.138 Uiso 0.4 1 calc R U P H -2
C8' C -0.2370(13) 0.2992(7) 0.4404(6) 0.124(5) Uani 0.4 1 d D U P H -2
H8'A H -0.3111 0.3064 0.4417 0.186 Uiso 0.4 1 d R U P H -2
H8'B H -0.1967 0.3304 0.4281 0.186 Uiso 0.4 1 d R U P H -2
H8'C H -0.2112 0.3001 0.4769 0.186 Uiso 0.4 1 d R U P H -2
C9' C 0.4265(8) 0.2076(6) 0.3014(3) 0.103(3) Uani 0.4 1 d D U P H -2
H9'A H 0.3869 0.1901 0.3273 0.123 Uiso 0.4 1 calc R U P H -2
H9'B H 0.4327 0.2516 0.3171 0.123 Uiso 0.4 1 calc R U P H -2
C10' C 0.5389(9) 0.1870(7) 0.2993(5) 0.129(4) Uani 0.4 1 d D U P H -2
H10L H 0.5489 0.1683 0.3291 0.155 Uiso 0.4 1 calc R U P H -2
H10M H 0.5906 0.2226 0.3057 0.155 Uiso 0.4 1 calc R U P H -2
C11' C 0.5604(12) 0.1415(9) 0.2435(6) 0.154(4) Uani 0.4 1 d D U P H -2
H11L H 0.5003 0.1104 0.2329 0.185 Uiso 0.4 1 calc R U P H -2
H11M H 0.5668 0.1627 0.2149 0.185 Uiso 0.4 1 calc R U P H -2
C12' C 0.6624(13) 0.1108(9) 0.2467(6) 0.165(4) Uani 0.4 1 d D U P H -2
H12L H 0.7230 0.1418 0.2548 0.198 Uiso 0.4 1 calc R U P H -2
H12M H 0.6580 0.0923 0.2772 0.198 Uiso 0.4 1 calc R U P H -2
C13' C 0.6811(9) 0.0622(7) 0.1931(6) 0.133(4) Uani 0.4 1 d D U P H -2
H13L H 0.6368 0.0252 0.1928 0.159 Uiso 0.4 1 calc R U P H -2
H13M H 0.6567 0.0757 0.1620 0.159 Uiso 0.4 1 calc R U P H -2
C14' C 0.7938(9) 0.0465(7) 0.1832(8) 0.144(4) Uani 0.4 1 d D U P H -2
H14L H 0.8029 0.0111 0.1963 0.172 Uiso 0.4 1 calc R U P H -2
H14M H 0.8039 0.0348 0.1433 0.172 Uiso 0.4 1 calc R U P H -2
C15' C 0.8785(10) 0.0951(7) 0.2101(6) 0.120(4) Uani 0.4 1 d D U P H -2
H15L H 0.8854 0.0958 0.2490 0.144 Uiso 0.4 1 calc R U P H -2
H15M H 0.8544 0.1338 0.2092 0.144 Uiso 0.4 1 calc R U P H -2
C16' C 0.9896(10) 0.0913(8) 0.1858(8) 0.128(5) Uani 0.4 1 d D U P H -2
H16N H 1.0170 0.1327 0.1891 0.192 Uiso 0.4 1 d R U P H -2
H16L H 0.9922 0.0673 0.1477 0.192 Uiso 0.4 1 d R U P H -2
H16O H 1.0322 0.0749 0.2091 0.192 Uiso 0.4 1 d R U P H -2
C17' C 0.3621(8) 0.1261(3) 0.2196(3) 0.071(2) Uani 0.4 1 d D U P H -2
H17E H 0.3330 0.1032 0.2443 0.085 Uiso 0.4 1 calc R U P H -2
H17F H 0.4359 0.1175 0.2139 0.085 Uiso 0.4 1 calc R U P H -2
C18' C 0.3017(11) 0.1021(4) 0.1639(4) 0.098(3) Uani 0.4 1 d D U P H -2
H18J H 0.3194 0.1291 0.1408 0.117 Uiso 0.4 1 calc R U P H -2
H18K H 0.2255 0.1007 0.1696 0.117 Uiso 0.4 1 calc R U P H -2
C19' C 0.3318(13) 0.0378(4) 0.1347(5) 0.110(3) Uani 0.4 1 d D U P H -2
H19J H 0.3061 0.0272 0.0961 0.132 Uiso 0.4 1 calc R U P H -2
H19K H 0.4091 0.0394 0.1346 0.132 Uiso 0.4 1 calc R U P H -2
C20' C 0.2907(14) -0.0132(4) 0.1590(6) 0.108(3) Uani 0.4 1 d D U P H -2
H20M H 0.2136 -0.0149 0.1613 0.129 Uiso 0.4 1 calc R U P H -2
H20N H 0.3216 -0.0063 0.1962 0.129 Uiso 0.4 1 calc R U P H -2
C21' C 0.3232(14) -0.0742(4) 0.1199(5) 0.109(3) Uani 0.4 1 d D U P H -2
H21I H 0.2770 -0.0872 0.0865 0.131 Uiso 0.4 1 calc R U P H -2
H21J H 0.3963 -0.0687 0.1088 0.131 Uiso 0.4 1 calc R U P H -2
C22' C 0.3125(15) -0.1222(4) 0.1521(5) 0.097(3) Uani 0.4 1 d D U P H -2
H22M H 0.2466 -0.1187 0.1721 0.116 Uiso 0.4 1 calc R U P H -2
H22J H 0.3712 -0.1142 0.1793 0.116 Uiso 0.4 1 calc R U P H -2
C23' C 0.3123(12) -0.1874(4) 0.1138(4) 0.066(3) Uani 0.4 1 d D U P H -2
H23I H 0.3832 -0.1951 0.1004 0.080 Uiso 0.4 1 calc R U P H -2
H23J H 0.2634 -0.1939 0.0819 0.080 Uiso 0.4 1 calc R U P H -2
C24' C 0.275(2) -0.2296(6) 0.1504(7) 0.098(5) Uani 0.4 1 d D U P H -2
H24L H 0.3326 -0.2309 0.1754 0.147 Uiso 0.4 1 d R U P H -2
H24M H 0.2520 -0.2703 0.1280 0.147 Uiso 0.4 1 d R U P H -2
H24N H 0.2167 -0.2122 0.1715 0.147 Uiso 0.4 1 d R U P H -2
C25' C 0.4097(12) 0.2307(6) 0.2132(6) 0.064(5) Uani 0.4 1 d D U P H -2
H254 H 0.3985 0.2033 0.1763 0.096 Uiso 0.4 1 d R U P H -2
H255 H 0.4820 0.2492 0.2179 0.096 Uiso 0.4 1 d R U P H -2
H256 H 0.3617 0.2619 0.2184 0.096 Uiso 0.4 1 d R U P H -2
N1' N 0.3612(5) 0.1925(3) 0.2486(3) 0.059(2) Uani 0.4 1 d D U P H -2
F1F F 0.3030(14) 0.2774(5) 0.4288(7) 0.116(4) Uani 0.2 1 d D U P I 4
F2F F 0.4738(12) 0.3444(7) 0.4271(8) 0.121(4) Uani 0.2 1 d D U P I 4
C1F C 0.3073(11) 0.3343(5) 0.4614(8) 0.089(3) Uani 0.2 1 d D U P I 4
C2F C 0.2171(10) 0.3619(6) 0.4819(8) 0.084(3) Uani 0.2 1 d D U P I 4
H2F H 0.1500 0.3403 0.4733 0.101 Uiso 0.2 1 calc R U P I 4
C3F C 0.2268(13) 0.4218(7) 0.5151(9) 0.085(3) Uani 0.2 1 d D U P I 4
H3F H 0.1692 0.4379 0.5351 0.101 Uiso 0.2 1 calc R U P I 4
C4F C 0.3230(16) 0.4575(7) 0.5183(13) 0.086(4) Uani 0.2 1 d D U P I 4
H4F H 0.3309 0.4977 0.5407 0.103 Uiso 0.2 1 calc R U P I 4
C5F C 0.4071(14) 0.4325(5) 0.4878(10) 0.091(3) Uani 0.2 1 d D U P I 4
H5F H 0.4678 0.4577 0.4849 0.110 Uiso 0.2 1 calc R U P I 4
C6F C 0.4020(12) 0.3708(6) 0.4615(10) 0.092(3) Uani 0.2 1 d D U P I 4
F1H F 0.3712(10) -0.0228(5) 0.0341(4) 0.072(3) Uani 0.2 1 d D U P J 1
F2H F 0.2794(10) 0.0366(4) 0.1233(4) 0.070(3) Uani 0.2 1 d D U P J 1
C1H C 0.3572(13) -0.0495(5) 0.0747(4) 0.058(2) Uani 0.2 1 d D U P J 1
C2H C 0.3819(15) -0.1083(5) 0.0699(6) 0.054(2) Uani 0.2 1 d D U P J 1
H2H H 0.4198 -0.1285 0.0397 0.065 Uiso 0.2 1 calc R U P J 1
C3H C 0.3508(14) -0.1373(5) 0.1098(6) 0.056(2) Uani 0.2 1 d D U P J 1
H3H H 0.3703 -0.1762 0.1073 0.067 Uiso 0.2 1 calc R U P J 1
C4H C 0.2905(18) -0.1080(6) 0.1535(7) 0.060(3) Uani 0.2 1 d D U P J 1
H4H H 0.2563 -0.1295 0.1761 0.072 Uiso 0.2 1 calc R U P J 1
C5H C 0.2821(16) -0.0462(6) 0.1629(5) 0.061(3) Uani 0.2 1 d D U P J 1
H5H H 0.2611 -0.0232 0.1973 0.074 Uiso 0.2 1 calc R U P J 1
C6H C 0.3049(14) -0.0186(5) 0.1211(5) 0.061(2) Uani 0.2 1 d D U P J 1
F1S F 0.5157(5) 0.8324(2) 0.5602(3) 0.1104(19) Uani 0.6 1 d . . P K 1
F2S F 0.3966(4) 0.9037(3) 0.6333(2) 0.1059(17) Uani 0.6 1 d . . P K 1
C1S C 0.4825(4) 0.8801(2) 0.5487(2) 0.075(3) Uani 0.6 1 d G . P K 1
C2S C 0.5091(4) 0.8931(3) 0.4991(2) 0.084(3) Uani 0.6 1 d G . P K 1
H2S H 0.5508 0.8678 0.4739 0.101 Uiso 0.6 1 calc R U P K 1
C3S C 0.4735(6) 0.9439(3) 0.4871(2) 0.117(4) Uani 0.6 1 d G . P K 1
H3S H 0.4913 0.9526 0.4539 0.141 Uiso 0.6 1 calc R U P K 1
C4S C 0.4112(6) 0.9817(3) 0.5248(3) 0.120(4) Uani 0.6 1 d G . P K 1
H4S H 0.3873 1.0157 0.5168 0.144 Uiso 0.6 1 calc R U P K 1
C5S C 0.3845(5) 0.9687(3) 0.5744(2) 0.102(4) Uani 0.6 1 d G . P K 1
H5S H 0.3429 0.9939 0.5995 0.122 Uiso 0.6 1 calc R U P K 1
C6S C 0.4202(4) 0.9179(3) 0.58632(18) 0.069(3) Uani 0.6 1 d G . P K 1
F1S' F 0.3737(9) 0.8234(4) 0.4341(4) 0.078(3) Uani 0.25 1 d D U P L 2
F2S' F 0.5089(11) 0.8191(6) 0.5172(7) 0.117(4) Uani 0.25 1 d D U P L 2
C1S' C 0.3770(8) 0.8652(4) 0.4830(4) 0.083(3) Uani 0.25 1 d DG U P L 2
C2S' C 0.3096(9) 0.9114(5) 0.4908(5) 0.082(3) Uani 0.25 1 d DG U P L 2
H2S' H 0.2633 0.9126 0.4620 0.098 Uiso 0.25 1 calc R U P L 2
C3S' C 0.3115(12) 0.9560(5) 0.5418(6) 0.086(3) Uani 0.25 1 d DG U P L 2
H3S' H 0.2664 0.9869 0.5470 0.103 Uiso 0.25 1 calc R U P L 2
C4S' C 0.3807(14) 0.9543(6) 0.5849(5) 0.090(3) Uani 0.25 1 d DG U P L 2
H4S' H 0.3819 0.9841 0.6190 0.108 Uiso 0.25 1 calc R U P L 2
C5S' C 0.4481(12) 0.9081(7) 0.5770(4) 0.090(3) Uani 0.25 1 d DG U P L 2
H5S' H 0.4944 0.9070 0.6059 0.108 Uiso 0.25 1 calc R U P L 2
C6S' C 0.4462(9) 0.8635(5) 0.5261(5) 0.089(3) Uani 0.25 1 d DG U P L 2
F1I F 0.2129(9) -0.1411(6) 0.2096(4) 0.087(3) Uani 0.2 1 d D U P M 4
F2I F 0.2920(15) -0.2301(6) 0.1363(7) 0.094(4) Uani 0.2 1 d D U P M 4
C1I C 0.2720(14) -0.1273(6) 0.1703(6) 0.078(3) Uani 0.2 1 d D U P M 4
C2I C 0.2973(15) -0.0677(6) 0.1690(6) 0.078(3) Uani 0.2 1 d D U P M 4
H2I H 0.2771 -0.0356 0.1978 0.093 Uiso 0.2 1 calc R U P M 4
C3I C 0.3525(14) -0.0554(7) 0.1251(7) 0.082(3) Uani 0.2 1 d D U P M 4
H3I H 0.3643 -0.0156 0.1227 0.099 Uiso 0.2 1 calc R U P M 4
C4I C 0.3901(15) -0.1029(8) 0.0847(6) 0.077(4) Uani 0.2 1 d D U P M 4
H4I H 0.4303 -0.0948 0.0560 0.092 Uiso 0.2 1 calc R U P M 4
C5I C 0.3674(13) -0.1623(7) 0.0871(5) 0.077(3) Uani 0.2 1 d D U P M 4
H5I H 0.3932 -0.1941 0.0601 0.092 Uiso 0.2 1 calc R U P M 4
C6I C 0.3070(16) -0.1750(6) 0.1290(6) 0.076(3) Uani 0.2 1 d D U P M 4
F1T F 0.6750(3) 0.52595(15) 0.13202(13) 0.1043(10) Uani 1 1 d D . . . .
F2T F 0.7581(2) 0.59049(15) 0.06820(12) 0.0941(9) Uani 1 1 d D . . . .
C1T C 0.6095(3) 0.54627(17) 0.10084(15) 0.0624(11) Uani 1 1 d D . . . .
C2T C 0.5003(3) 0.5347(2) 0.1022(2) 0.0849(15) Uani 1 1 d D . . . .
H2T H 0.4707 0.5118 0.1247 0.102 Uiso 1 1 calc R U . . .
C3T C 0.4354(3) 0.5575(3) 0.0696(2) 0.109(2) Uani 1 1 d D . . . .
H3T H 0.3617 0.5497 0.0703 0.131 Uiso 1 1 calc R U . . .
C4T C 0.4781(3) 0.5916(3) 0.0361(2) 0.0940(17) Uani 1 1 d D . . . .
H4T H 0.4336 0.6063 0.0140 0.113 Uiso 1 1 calc R U . . .
C5T C 0.5872(3) 0.60383(19) 0.03566(17) 0.0651(11) Uani 1 1 d D . . . .
H5T H 0.6166 0.6273 0.0135 0.078 Uiso 1 1 calc R U . . .
C6T C 0.6527(3) 0.58131(18) 0.06784(15) 0.0574(10) Uani 1 1 d D . . . .
F1R F 0.2511(9) 0.9395(7) 0.4860(6) 0.078(4) Uani 0.15 1 d D U P N 3
F2R F 0.3775(14) 0.8643(10) 0.4278(5) 0.112(7) Uani 0.15 1 d D U P N 3
C1R C 0.3277(7) 0.9226(5) 0.5135(5) 0.053(4) Uani 0.15 1 d DG U P N 3
C2R C 0.3420(11) 0.9434(7) 0.5712(5) 0.055(4) Uani 0.15 1 d DG U P N 3
H2R H 0.2969 0.9703 0.5920 0.066 Uiso 0.15 1 calc R U P N 3
C3R C 0.4238(13) 0.9240(10) 0.5977(5) 0.056(5) Uani 0.15 1 d DG U P N 3
H3R H 0.4334 0.9379 0.6363 0.067 Uiso 0.15 1 calc R U P N 3
C4R C 0.4913(11) 0.8838(10) 0.5665(7) 0.055(5) Uani 0.15 1 d DG U P N 3
H4R H 0.5461 0.8708 0.5843 0.066 Uiso 0.15 1 calc R U P N 3
C5R C 0.4770(10) 0.8630(8) 0.5088(7) 0.055(4) Uani 0.15 1 d DG U P N 3
H5R H 0.5222 0.8361 0.4880 0.066 Uiso 0.15 1 calc R U P N 3
C6R C 0.3952(9) 0.8824(6) 0.4823(5) 0.060(4) Uani 0.15 1 d DG U P N 3
C1E C 0.4262(13) 0.1390(9) 0.2100(10) 0.134(5) Uani 0.15 1 d D U P O 5
H1E1 H 0.4845 0.1284 0.2301 0.161 Uiso 0.15 1 calc R U P O 5
H1E2 H 0.4567 0.1517 0.1791 0.161 Uiso 0.15 1 calc R U P O 5
C2E C 0.3509(13) 0.0811(10) 0.1859(19) 0.130(5) Uani 0.15 1 d D U P O 5
H2E1 H 0.3045 0.0865 0.1568 0.156 Uiso 0.15 1 calc R U P O 5
H2E2 H 0.3069 0.0722 0.2149 0.156 Uiso 0.15 1 calc R U P O 5
C3E C 0.4202(15) 0.0281(9) 0.162(2) 0.126(5) Uani 0.15 1 d D U P O 5
H3E1 H 0.4075 -0.0028 0.1813 0.151 Uiso 0.15 1 calc R U P O 5
H3E2 H 0.4007 0.0095 0.1226 0.151 Uiso 0.15 1 calc R U P O 5
C4E C 0.5377(15) 0.0522(9) 0.1680(11) 0.123(5) Uani 0.15 1 d D U P O 5
H4E1 H 0.5489 0.0825 0.1477 0.148 Uiso 0.15 1 calc DR U P O 5
H4E2 H 0.5545 0.0727 0.2071 0.148 Uiso 0.15 1 calc R U P O 5
C5E C 0.6148(16) 0.0051(14) 0.148(2) 0.116(5) Uani 0.15 1 d D U P O 5
H5E1 H 0.6238 -0.0025 0.1082 0.139 Uiso 0.15 1 calc R U P O 5
H5E2 H 0.5886 -0.0330 0.1553 0.139 Uiso 0.15 1 calc R U P O 5
C6E C 0.7228(17) 0.0309(18) 0.1805(12) 0.113(5) Uani 0.15 1 d D U P O 5
H6E1 H 0.7264 0.0750 0.1947 0.136 Uiso 0.15 1 calc R U P O 5
H6E2 H 0.7304 0.0140 0.2117 0.136 Uiso 0.15 1 calc R U P O 5
C7E C 0.8103(18) 0.0125(15) 0.1396(16) 0.113(5) Uani 0.15 1 d D U P O 5
H7E1 H 0.7819 0.0049 0.1018 0.135 Uiso 0.15 1 calc R U P O 5
H7E2 H 0.8362 -0.0248 0.1432 0.135 Uiso 0.15 1 calc R U P O 5
C8E C 0.903(2) 0.0635(17) 0.1510(18) 0.105(7) Uani 0.15 1 d D U P O 5
H8E1 H 0.9238 0.0637 0.1142 0.157 Uiso 0.15 1 d R U P O 5
H8E2 H 0.9636 0.0583 0.1722 0.157 Uiso 0.15 1 d R U P O 5
H8E3 H 0.8754 0.1015 0.1693 0.157 Uiso 0.15 1 d R U P O 5
C9E C 0.2684(10) 0.1810(11) 0.2627(11) 0.140(5) Uani 0.15 1 d D U P O 5
H9E1 H 0.2559 0.1384 0.2623 0.168 Uiso 0.15 1 calc R U P O 5
H9E2 H 0.2226 0.1867 0.2336 0.168 Uiso 0.15 1 calc R U P O 5
C10E C 0.2333(15) 0.2200(19) 0.3188(9) 0.144(5) Uani 0.15 1 d D U P O 5
H10G H 0.2842 0.2558 0.3325 0.173 Uiso 0.15 1 calc R U P O 5
H10H H 0.2316 0.1967 0.3458 0.173 Uiso 0.15 1 calc R U P O 5
C11E C 0.1221(17) 0.2401(9) 0.3121(11) 0.145(5) Uani 0.15 1 d D U P O 5
H11G H 0.1271 0.2697 0.2908 0.174 Uiso 0.15 1 calc DR U P O 5
H11H H 0.0749 0.2050 0.2914 0.174 Uiso 0.15 1 calc R U P O 5
C12E C 0.0747(18) 0.2684(14) 0.3684(13) 0.144(6) Uani 0.15 1 d D U P O 5
H12F H 0.1075 0.2535 0.3967 0.173 Uiso 0.15 1 calc R U P O 5
H12G H 0.0906 0.3124 0.3785 0.173 Uiso 0.15 1 calc R U P O 5
C13E C -0.0459(17) 0.2526(16) 0.3667(16) 0.145(6) Uani 0.15 1 d D U P O 5
H13F H -0.0769 0.2849 0.3941 0.174 Uiso 0.15 1 calc R U P O 5
H13G H -0.0747 0.2515 0.3303 0.174 Uiso 0.15 1 calc R U P O 5
C14E C -0.080(2) 0.1925(14) 0.378(2) 0.146(6) Uani 0.15 1 d D U P O 5
H14E H -0.0769 0.1600 0.3439 0.175 Uiso 0.15 1 calc R U P O 5
H14F H -0.0286 0.1860 0.4048 0.175 Uiso 0.15 1 calc R U P O 5
C15E C -0.188(3) 0.1880(16) 0.400(2) 0.146(7) Uani 0.15 1 d D U P O 5
H15G H -0.1834 0.1757 0.4345 0.175 Uiso 0.15 1 calc R U P O 5
H15H H -0.2327 0.1560 0.3736 0.175 Uiso 0.15 1 calc R U P O 5
C16E C -0.244(3) 0.2470(19) 0.413(3) 0.141(8) Uani 0.15 1 d D U P O 5
H16I H -0.3154 0.2379 0.4236 0.211 Uiso 0.15 1 d R U P O 5
H16J H -0.2465 0.2612 0.3804 0.211 Uiso 0.15 1 d R U P O 5
H16K H -0.2067 0.2780 0.4430 0.211 Uiso 0.15 1 d R U P O 5
C17E C 0.4521(16) 0.2105(6) 0.2995(7) 0.140(5) Uani 0.15 1 d D U P O 5
H17G H 0.5117 0.1857 0.2925 0.168 Uiso 0.15 1 calc R U P O 5
H17H H 0.4124 0.2002 0.3292 0.168 Uiso 0.15 1 calc R U P O 5
C18E C 0.4969(13) 0.2770(7) 0.3202(7) 0.140(5) Uani 0.15 1 d D U P O 5
H18G H 0.5115 0.2933 0.2888 0.169 Uiso 0.15 1 calc R U P O 5
H18L H 0.5631 0.2806 0.3416 0.169 Uiso 0.15 1 calc DR U P O 5
C19E C 0.4144(11) 0.3129(5) 0.3571(9) 0.137(5) Uani 0.15 1 d D U P O 5
H19I H 0.4430 0.3554 0.3697 0.164 Uiso 0.15 1 calc DR U P O 5
H19L H 0.3510 0.3107 0.3339 0.164 Uiso 0.15 1 calc DR U P O 5
C20E C 0.381(3) 0.2930(17) 0.4077(11) 0.129(5) Uani 0.15 1 d D U P O 5
H20L H 0.4286 0.3136 0.4393 0.155 Uiso 0.15 1 calc R U P O 5
H20P H 0.3835 0.2493 0.4003 0.155 Uiso 0.15 1 calc R U P O 5
C21E C 0.2648(19) 0.3093(13) 0.4210(11) 0.123(5) Uani 0.15 1 d D U P O 5
H21E H 0.2377 0.3279 0.3938 0.147 Uiso 0.15 1 calc R U P O 5
H21F H 0.2182 0.2728 0.4199 0.147 Uiso 0.15 1 calc R U P O 5
C22E C 0.269(3) 0.3544(10) 0.4795(10) 0.120(5) Uani 0.15 1 d D U P O 5
H22G H 0.1972 0.3555 0.4937 0.144 Uiso 0.15 1 calc R U P O 5
H22K H 0.3128 0.3398 0.5042 0.144 Uiso 0.15 1 calc R U P O 5
C23E C 0.313(3) 0.4192(11) 0.4807(15) 0.119(6) Uani 0.15 1 d D U P O 5
H23K H 0.2931 0.4283 0.4465 0.143 Uiso 0.15 1 calc R U P O 5
H23L H 0.3902 0.4241 0.4851 0.143 Uiso 0.15 1 calc R U P O 5
C24E C 0.263(4) 0.4619(11) 0.5315(13) 0.108(7) Uani 0.15 1 d D U P O 5
H24J H 0.2892 0.5037 0.5358 0.162 Uiso 0.15 1 d R U P O 5
H24K H 0.2836 0.4502 0.5638 0.162 Uiso 0.15 1 d R U P O 5
H24O H 0.1861 0.4577 0.5275 0.162 Uiso 0.15 1 d R U P O 5
C25E C 0.385(3) 0.2427(13) 0.2200(11) 0.136(6) Uani 0.15 1 d D U P O 5
H25G H 0.4248 0.2822 0.2335 0.204 Uiso 0.15 1 d R U P O 5
H25H H 0.3149 0.2473 0.2077 0.204 Uiso 0.15 1 d R U P O 5
H25I H 0.4213 0.2180 0.1894 0.204 Uiso 0.15 1 d R U P O 5
N1E N 0.3814(9) 0.1926(7) 0.2482(5) 0.137(5) Uani 0.15 1 d D U P O 5
C1CC C 0.9200(6) 0.6897(3) 0.1543(2) 0.0317(15) Uani 0.5 1 d D U P C 2
H1C3 H 0.9314 0.6493 0.1311 0.038 Uiso 0.5 1 calc R U P C 2
H1C4 H 0.8436 0.6927 0.1544 0.038 Uiso 0.5 1 calc R U P C 2
C2CC C 0.9717(6) 0.7363(4) 0.1270(2) 0.0332(14) Uani 0.5 1 d D U P C 2
H2C3 H 1.0465 0.7303 0.1211 0.040 Uiso 0.5 1 calc R U P C 2
H2C4 H 0.9672 0.7774 0.1509 0.040 Uiso 0.5 1 calc R U P C 2
C3CC C 0.9125(5) 0.7278(3) 0.0705(2) 0.0415(14) Uani 0.5 1 d D U P C 2
H3C3 H 0.8989 0.6845 0.0517 0.050 Uiso 0.5 1 calc R U P C 2
H3C4 H 0.8441 0.7444 0.0772 0.050 Uiso 0.5 1 calc R U P C 2
C4CC C 0.9749(6) 0.7587(3) 0.0329(2) 0.0541(15) Uani 0.5 1 d D U P C 2
H4C3 H 1.0393 0.7385 0.0229 0.065 Uiso 0.5 1 calc R U P C 2
H4C4 H 0.9325 0.7526 -0.0012 0.065 Uiso 0.5 1 calc R U P C 2
C5CC C 1.0061(7) 0.8254(3) 0.0565(3) 0.0587(16) Uani 0.5 1 d D U P C 2
H5C3 H 1.0505 0.8328 0.0901 0.070 Uiso 0.5 1 calc R U P C 2
H5C4 H 0.9430 0.8469 0.0660 0.070 Uiso 0.5 1 calc R U P C 2
C6CC C 1.0688(7) 0.8487(4) 0.0118(3) 0.0617(17) Uani 0.5 1 d D U P C 2
H6C3 H 1.1409 0.8367 0.0100 0.074 Uiso 0.5 1 calc R U P C 2
H6C4 H 1.0336 0.8317 -0.0247 0.074 Uiso 0.5 1 calc R U P C 2
C7CC C 1.0708(8) 0.9173(4) 0.0295(4) 0.0714(19) Uani 0.5 1 d D U P C 2
H7C3 H 1.0969 0.9333 0.0679 0.086 Uiso 0.5 1 calc R U P C 2
H7C4 H 0.9990 0.9287 0.0270 0.086 Uiso 0.5 1 calc R U P C 2
C8CC C 1.1433(11) 0.9448(5) -0.0082(5) 0.095(3) Uani 0.5 1 d D U P C 2
H8C4 H 1.1372 0.9879 0.0004 0.142 Uiso 0.5 1 d R U P C 2
H8C5 H 1.1224 0.9256 -0.0466 0.142 Uiso 0.5 1 d R U P C 2
H8C6 H 1.2160 0.9382 -0.0018 0.142 Uiso 0.5 1 d R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2A C1A N1A 106.6(3) . .
C2A C1A C38A 130.8(3) . .
N1A C1A C38A 122.5(3) . .
C4A N1A C1A 110.4(2) . .
C4A N1A H1A 124.8 . .
C1A N1A H1A 124.8 . .
C1A C2A C3A 107.9(3) . .
C1A C2A H2A 126.0 . .
C3A C2A H2A 126.0 . .
C24A N2A C21A 111.2(3) . .
C24A N2A H2A1 124.4 . .
C21A N2A H2A1 124.4 . .
C4A C3A C2A 108.2(3) . .
C4A C3A H3A 125.9 . .
C2A C3A H3A 125.9 . .
C28A N3A C31A 110.5(3) . .
C28A N3A H3A1 124.8 . .
C31A N3A H3A1 124.8 . .
C3A C4A N1A 106.8(3) . .
C3A C4A C5A 130.7(3) . .
N1A C4A C5A 122.4(3) . .
C34A N4A C37A 110.3(3) . .
C34A N4A H4A 124.8 . .
C37A N4A H4A 124.8 . .
C21A C5A C4A 111.8(3) . .
C21A C5A C6A 111.6(3) . .
C4A C5A C6A 110.0(3) . .
C21A C5A C20A 108.5(3) . .
C4A C5A C20A 107.6(3) . .
C6A C5A C20A 107.2(3) . .
N6A N5A C12A 108.2(3) . .
N6A N5A C9A 120.2(3) . .
C12A N5A C9A 131.1(3) . .
N6A C13V C12A 108.2(3) . .
N6A C13V C9A 120.2(3) . .
C12A C13V C9A 131.1(3) . .
C7A C6A C11A 118.2(3) . .
C7A C6A C5A 119.5(3) . .
C11A C6A C5A 122.3(3) . .
N7A N6A N5A 108.4(3) . .
N7A N6A C13V 108.4(3) . .
C8A C7A C6A 121.3(3) . .
C8A C7A H7A 119.3 . .
C6A C7A H7A 119.3 . .
N6A N7A N5AA 109.7(3) . .
N6A N7A C13A 109.7(3) . .
C7A C8A C9A 119.8(4) . .
C7A C8A H8A 120.1 . .
C9A C8A H8A 120.1 . .
C10A C9A C8A 119.1(3) . .
C10A C9A N5A 123.3(3) . .
C8A C9A N5A 117.6(3) . .
C10A C9A C13V 123.3(3) . .
C8A C9A C13V 117.6(3) . .
C7B C8B C9B 119.8(3) . .
C7B C8B H8B 120.1 . .
C9B C8B H8B 120.1 . .
C11A C10A C9A 120.4(3) . .
C11A C10A H10C 119.8 . .
C9A C10A H10C 119.8 . .
C10B C9B C8B 119.6(3) . .
C10B C9B N7BB 121.4(3) . .
C8B C9B N7BB 119.0(3) . .
C10B C9B C12B 121.4(3) . .
C8B C9B C12B 119.0(3) . .
C10A C11A C6A 121.3(3) . .
C10A C11A H11C 119.4 . .
C6A C11A H11C 119.4 . .
C13A C12A N5A 106.3(3) . .
N5AA C12A C13V 106.3(3) . .
C13A C12A H12C 126.9 . .
N5A C12A H12C 126.9 . .
C15A C14A C19A 119.8(3) . .
C15A C14A N5AA 119.0(3) . .
C19A C14A N5AA 121.2(3) . .
C15A C14A C13A 119.0(3) . .
C19A C14A C13A 121.2(3) . .
C14A C15A C16A 120.9(3) . .
C14A C15A H15C 119.5 . .
C16A C15A H15C 119.5 . .
C17A C16A C15A 120.5(3) . .
C17A C16A H16D 119.7 . .
C15A C16A H16D 119.7 . .
C16A C17A C18A 117.9(3) . .
C16A C17A C32A 120.2(3) . 2_665
C18A C17A C32A 121.6(3) . 2_665
C17A C18A C19A 121.9(3) . .
C17A C18A H18A 119.1 . .
C19A C18A H18A 119.1 . .
C18B C17B C16B 117.9(3) . .
C18B C17B C32B 118.7(3) . 2_676
C16B C17B C32B 123.3(3) . 2_676
C14A C19A C18A 118.9(3) . .
C14A C19A H19A 120.5 . .
C18A C19A H19A 120.5 . .
C19B C18B C17B 121.9(3) . .
C19B C18B H18B 119.1 . .
C17B C18B H18B 119.1 . .
C22A C21A N2A 105.5(3) . .
C22A C21A C5A 131.6(3) . .
N2A C21A C5A 122.8(3) . .
C5B C20B H20A 109.5 . .
C5B C20B H20B 109.5 . .
H20A C20B H20B 109.5 . .
C5B C20B H20C 109.5 . .
H20A C20B H20C 109.5 . .
H20B C20B H20C 109.5 . .
C21A C22A C23A 108.8(3) . .
C21A C22A H22A 125.6 . .
C23A C22A H22A 125.6 . .
C22B C21B N2B 106.7(3) . .
C22B C21B C5B 130.5(3) . .
N2B C21B C5B 122.6(3) . .
C24A C23A C22A 107.8(3) . .
C24A C23A H23A 126.1 . .
C22A C23A H23A 126.1 . .
C21B C22B C23B 107.9(3) . .
C21B C22B H22B 126.0 . .
C23B C22B H22B 126.0 . .
N2A C24A C23A 106.6(3) . .
N2A C24A C25A 122.5(3) . .
C23A C24A C25A 130.9(3) . .
C24B C23B C22B 108.6(3) . .
C24B C23B H23B 125.7 . .
C22B C23B H23B 125.7 . .
C28A C25A C24A 111.6(3) . .
C28A C25A C26A 108.6(3) . .
C24A C25A C26A 109.4(3) . .
C28A C25A C27A 110.5(3) . .
C24A C25A C27A 109.2(3) . .
C26A C25A C27A 107.5(3) . .
C23B C24B N2B 106.8(3) . .
C23B C24B C25B 131.1(3) . .
N2B C24B C25B 122.1(3) . .
C25A C26A H26A 109.5 . .
C25A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C25A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
C25A C27A H27A 109.5 . .
C25A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C25A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C25B C26B H26D 109.5 . .
C25B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C25B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
C29A C28A N3A 106.3(3) . .
C29A C28A C25A 131.4(3) . .
N3A C28A C25A 122.3(3) . .
C25B C27B H27D 109.5 . .
C25B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C25B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C28A C29A C30A 108.6(3) . .
C28A C29A H29A 125.7 . .
C30A C29A H29A 125.7 . .
N3B C28B C29B 106.9(3) . .
N3B C28B C25B 122.4(3) . .
C29B C28B C25B 130.8(3) . .
C31A C30A C29A 108.2(3) . .
C31A C30A H30A 125.9 . .
C29A C30A H30A 125.9 . .
C30A C31A N3A 106.5(3) . .
C30A C31A C32A 130.9(3) . .
N3A C31A C32A 122.4(3) . .
C31B C30B C29B 108.2(3) . .
C31B C30B H30B 125.9 . .
C29B C30B H30B 125.9 . .
C34A C32A C31A 111.5(3) . .
C34A C32A C33A 108.5(3) . .
C31A C32A C33A 108.9(3) . .
C34A C32A C17A 111.8(3) . 2_665
C31A C32A C17A 110.7(3) . 2_665
C33A C32A C17A 105.1(2) . 2_665
C30B C31B N3B 107.0(3) . .
C30B C31B C32B 131.0(3) . .
N3B C31B C32B 121.7(3) . .
C32A C33A H33A 109.5 . .
C32A C33A H33B 109.5 . .
H33A C33A H33B 109.5 . .
C32A C33A H33C 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
C34B C32B C31B 112.5(3) . .
C34B C32B C17B 113.4(3) . 2_676
C31B C32B C17B 107.6(3) . 2_676
C34B C32B C33B 107.9(3) . .
C31B C32B C33B 107.8(3) . .
C17B C32B C33B 107.3(3) 2_676 .
N4A C34A C35A 107.0(3) . .
N4A C34A C32A 122.7(3) . .
C35A C34A C32A 130.2(3) . .
C32B C33B H33D 109.5 . .
C32B C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
C32B C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
C34A C35A C36A 108.2(3) . .
C34A C35A H35A 125.9 . .
C36A C35A H35A 125.9 . .
C35B C34B N4B 106.5(3) . .
C35B C34B C32B 130.3(3) . .
N4B C34B C32B 123.3(3) . .
C37A C36A C35A 108.3(3) . .
C37A C36A H36A 125.9 . .
C35A C36A H36A 125.9 . .
C34B C35B C36B 108.3(3) . .
C34B C35B H35B 125.8 . .
C36B C35B H35B 125.8 . .
C36A C37A N4A 106.2(3) . .
C36A C37A C38A 130.8(3) . .
N4A C37A C38A 123.0(3) . .
C37B C36B C35B 107.8(3) . .
C37B C36B H36B 126.1 . .
C35B C36B H36B 126.1 . .
C37A C38A C1A 111.6(2) . .
C37A C38A C39A 108.4(3) . .
C1A C38A C39A 108.7(3) . .
C37A C38A C40A 110.2(3) . .
C1A C38A C40A 109.5(3) . .
C39A C38A C40A 108.5(3) . .
C36B C37B N4B 107.6(3) . .
C36B C37B C38B 130.6(3) . .
N4B C37B C38B 121.8(3) . .
C38A C39A H39A 109.5 . .
C38A C39A H39B 109.5 . .
H39A C39A H39B 109.5 . .
C38A C39A H39C 109.5 . .
H39A C39A H39C 109.5 . .
H39B C39A H39C 109.5 . .
C1B C38B C37B 111.2(3) . .
C1B C38B C40B 108.2(3) . .
C37B C38B C40B 108.7(3) . .
C1B C38B C39B 109.7(3) . .
C37B C38B C39B 110.8(3) . .
C40B C38B C39B 108.2(3) . .
C4B N1B C1B 110.2(3) . .
C4B N1B H1B 124.9 . .
C1B N1B H1B 124.9 . .
C2B C1B N1B 106.4(3) . .
C2B C1B C38B 131.8(3) . .
N1B C1B C38B 121.7(3) . .
C1B C2B C3B 108.2(3) . .
C1B C2B H2B 125.9 . .
C3B C2B H2B 125.9 . .
C24B N2B C21B 109.9(3) . .
C24B N2B H2B1 125.0 . .
C21B N2B H2B1 125.0 . .
C4B C3B C2B 108.5(3) . .
C4B C3B H3B 125.7 . .
C2B C3B H3B 125.7 . .
C28B N3B C31B 110.4(3) . .
C28B N3B H3B1 124.8 . .
C31B N3B H3B1 124.8 . .
C3B C4B N1B 106.6(3) . .
C3B C4B C5B 132.4(3) . .
N1B C4B C5B 120.5(3) . .
C37B N4B C34B 109.9(3) . .
C37B N4B H4B 125.1 . .
C34B N4B H4B 125.1 . .
C21B C5B C4B 110.3(3) . .
C21B C5B C6B 113.2(3) . .
C4B C5B C6B 108.1(3) . .
C21B C5B C20B 108.2(3) . .
C4B C5B C20B 109.2(3) . .
C6B C5B C20B 107.7(3) . .
N6B N5B N7BB 108.3(2) . .
N6B N5B C12B 108.3(2) . .
C11B C6B C7B 117.1(3) . .
C11B C6B C5B 123.8(3) . .
C7B C6B C5B 119.0(3) . .
N5B N6B C12V 108.8(2) . .
N5B N6B N7B 108.8(2) . .
C8B C7B C6B 122.0(3) . .
C8B C7B H7B 119.0 . .
C6B C7B H7B 119.0 . .
N6B N7B C13B 108.5(3) . .
N6B N7B C14B 120.7(3) . .
C13B N7B C14B 130.8(3) . .
N6B C12V C13B 108.5(3) . .
N6B C12V C14B 120.7(3) . .
C13B C12V C14B 130.8(3) . .
C11B C10B C9B 119.6(3) . .
C11B C10B H10D 120.2 . .
C9B C10B H10D 120.2 . .
C12A C13A N7A 107.5(3) . .
C12A C13A C14A 132.0(3) . .
N7A C13A C14A 119.8(3) . .
C12A N5AA N7A 107.5(3) . .
C12A N5AA C14A 132.0(3) . .
N7A N5AA C14A 119.8(3) . .
C10B C11B C6B 121.7(3) . .
C10B C11B H11D 119.1 . .
C6B C11B H11D 119.1 . .
C13B C12B N5B 109.1(3) . .
C13B C12B C9B 130.1(3) . .
N5B C12B C9B 120.8(3) . .
C13B N7BB N5B 109.1(3) . .
C13B N7BB C9B 130.1(3) . .
N5B N7BB C9B 120.8(3) . .
C12B C13B N7B 105.3(3) . .
N7BB C13B C12V 105.3(3) . .
C12B C13B H13C 127.3 . .
N7B C13B H13C 127.3 . .
C15B C14B C19B 119.4(3) . .
C15B C14B C12V 122.1(3) . .
C19B C14B C12V 118.6(3) . .
C15B C14B N7B 122.1(3) . .
C19B C14B N7B 118.6(3) . .
C14B C15B C16B 120.3(3) . .
C14B C15B H15D 119.9 . .
C16B C15B H15D 119.9 . .
C15B C16B C17B 120.7(3) . .
C15B C16B H16E 119.7 . .
C17B C16B H16E 119.7 . .
C5A C20A H20D 109.5 . .
C5A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C5A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C18B C19B C14B 119.9(3) . .
C18B C19B H19B 120.0 . .
C14B C19B H19B 120.0 . .
C28B C25B C27B 110.2(3) . .
C28B C25B C24B 110.4(3) . .
C27B C25B C24B 111.1(3) . .
C28B C25B C26B 108.1(3) . .
C27B C25B C26B 108.7(3) . .
C24B C25B C26B 108.1(3) . .
C28B C29B C30B 107.6(3) . .
C28B C29B H29B 126.2 . .
C30B C29B H29B 126.2 . .
C38B C39B H39D 109.5 . .
C38B C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C38B C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
C38B C40B H40A 109.5 . .
C38B C40B H40B 109.5 . .
H40A C40B H40B 109.5 . .
C38B C40B H40C 109.5 . .
H40A C40B H40C 109.5 . .
H40B C40B H40C 109.5 . .
C38A C40A H40D 109.5 . .
C38A C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C38A C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
N1C C1C C2C 116.6(6) . .
N1C C1C H1C1 108.1 . .
C2C C1C H1C1 108.1 . .
N1C C1C H1C2 108.1 . .
C2C C1C H1C2 108.1 . .
H1C1 C1C H1C2 107.3 . .
C1C C2C C3C 109.9(6) . .
C1C C2C H2C1 109.7 . .
C3C C2C H2C1 109.7 . .
C1C C2C H2C2 109.7 . .
C3C C2C H2C2 109.7 . .
H2C1 C2C H2C2 108.2 . .
C4C C3C C2C 111.9(6) . .
C4C C3C H3C1 109.2 . .
C2C C3C H3C1 109.2 . .
C4C C3C H3C2 109.2 . .
C2C C3C H3C2 109.2 . .
H3C1 C3C H3C2 107.9 . .
C5C C4C C3C 115.7(6) . .
C5C C4C H4C1 108.4 . .
C3C C4C H4C1 108.4 . .
C5C C4C H4C2 108.4 . .
C3C C4C H4C2 108.4 . .
H4C1 C4C H4C2 107.4 . .
C4C C5C C6C 107.2(6) . .
C4C C5C H5C1 110.3 . .
C6C C5C H5C1 110.3 . .
C4C C5C H5C2 110.3 . .
C6C C5C H5C2 110.3 . .
H5C1 C5C H5C2 108.5 . .
C7C C6C C5C 104.7(6) . .
C7C C6C H6C1 110.8 . .
C5C C6C H6C1 110.8 . .
C7C C6C H6C2 110.8 . .
C5C C6C H6C2 110.8 . .
H6C1 C6C H6C2 108.9 . .
C6C C7C C8C 110.2(7) . .
C6C C7C H7C1 109.6 . .
C8C C7C H7C1 109.6 . .
C6C C7C H7C2 109.6 . .
C8C C7C H7C2 109.6 . .
H7C1 C7C H7C2 108.1 . .
C7C C8C H8C1 109.5 . .
C7C C8C H8C2 109.5 . .
H8C1 C8C H8C2 109.5 . .
C7C C8C H8C3 109.5 . .
H8C1 C8C H8C3 109.5 . .
H8C2 C8C H8C3 109.5 . .
N1C C9C C10C 116.3(3) . .
N1C C9C H9C1 108.2 . .
C10C C9C H9C1 108.2 . .
N1C C9C H9C2 108.2 . .
C10C C9C H9C2 108.2 . .
H9C1 C9C H9C2 107.4 . .
C9C C10C C11C 109.4(3) . .
C9C C10C H10A 109.8 . .
C11C C10C H10A 109.8 . .
C9C C10C H10B 109.8 . .
C11C C10C H10B 109.8 . .
H10A C10C H10B 108.2 . .
C12C C11C C10C 112.7(4) . .
C12C C11C H11A 109.1 . .
C10C C11C H11A 109.1 . .
C12C C11C H11B 109.1 . .
C10C C11C H11B 109.1 . .
H11A C11C H11B 107.8 . .
C11C C12C C13C 112.9(3) . .
C11C C12C H12A 109.0 . .
C13C C12C H12A 109.0 . .
C11C C12C H12B 109.0 . .
C13C C12C H12B 109.0 . .
H12A C12C H12B 107.8 . .
C14C C13C C12C 114.3(4) . .
C14C C13C H13A 108.7 . .
C12C C13C H13A 108.7 . .
C14C C13C H13B 108.7 . .
C12C C13C H13B 108.7 . .
H13A C13C H13B 107.6 . .
C15C C14C C13C 116.7(4) . .
C15C C14C H14A 108.1 . .
C13C C14C H14A 108.1 . .
C15C C14C H14B 108.1 . .
C13C C14C H14B 108.1 . .
H14A C14C H14B 107.3 . .
C14C C15C C16C 115.0(6) . .
C14C C15C H15A 108.5 . .
C16C C15C H15A 108.5 . .
C14C C15C H15B 108.5 . .
C16C C15C H15B 108.5 . .
H15A C15C H15B 107.5 . .
C15C C16C H16A 109.5 . .
C15C C16C H16B 109.5 . .
H16A C16C H16B 109.5 . .
C15C C16C H16C 109.5 . .
H16A C16C H16C 109.5 . .
H16B C16C H16C 109.5 . .
N1C C17C C18C 115.8(3) . .
N1C C17C H17A 108.3 . .
C18C C17C H17A 108.3 . .
N1C C17C H17B 108.3 . .
C18C C17C H17B 108.3 . .
H17A C17C H17B 107.4 . .
C17C C18C C19G 111.8(5) . .
C17C C18C C19C 107.1(4) . .
C17C C18C H18C 110.3 . .
C19C C18C H18C 110.3 . .
C17C C18C H18D 110.3 . .
C19C C18C H18D 110.3 . .
H18C C18C H18D 108.5 . .
C17C C18C H18E 109.3 . .
C19G C18C H18E 109.3 . .
C17C C18C H18F 109.3 . .
C19G C18C H18F 109.3 . .
H18E C18C H18F 107.9 . .
C20C C19C C18C 113.6(6) . .
C20C C19C H19C 108.8 . .
C18C C19C H19C 108.8 . .
C20C C19C H19D 108.8 . .
C18C C19C H19D 108.8 . .
H19C C19C H19D 107.7 . .
C19C C20C C21C 111.2(6) . .
C19C C20C H20G 109.4 . .
C21C C20C H20G 109.4 . .
C19C C20C H20H 109.4 . .
C21C C20C H20H 109.4 . .
H20G C20C H20H 108.0 . .
C22C C21C C20C 105.8(6) . .
C22C C21C H21A 110.6 . .
C20C C21C H21A 110.6 . .
C22C C21C H21B 110.6 . .
C20C C21C H21B 110.6 . .
H21A C21C H21B 108.7 . .
C23C C22C C21C 113.0(7) . .
C23C C22C H22C 109.0 . .
C21C C22C H22C 109.0 . .
C23C C22C H22D 109.0 . .
C21C C22C H22D 109.0 . .
H22C C22C H22D 107.8 . .
C22C C23C C24C 105.7(7) . .
C22C C23C H23C 110.6 . .
C24C C23C H23C 110.6 . .
C22C C23C H23D 110.6 . .
C24C C23C H23D 110.6 . .
H23C C23C H23D 108.7 . .
C23C C24C H24A 107.7 . .
C23C C24C H24B 113.8 . .
H24A C24C H24B 109.5 . .
C23C C24C H24C 106.8 . .
H24A C24C H24C 109.5 . .
H24B C24C H24C 109.5 . .
N1C C25C H25A 109.6 . .
N1C C25C H25B 109.2 . .
H25A C25C H25B 109.5 . .
N1C C25C H25C 109.6 . .
H25A C25C H25C 109.5 . .
H25B C25C H25C 109.5 . .
C17C N1C C9C 111.9(3) . .
C17C N1C C1C 105.4(6) . .
C9C N1C C1C 114.1(4) . .
C17C N1C C25C 110.9(3) . .
C9C N1C C25C 106.3(3) . .
C1C N1C C25C 108.3(6) . .
C17C N1C C1CC 111.3(4) . .
C9C N1C C1CC 107.3(4) . .
C25C N1C C1CC 109.0(4) . .
C20G C19G C18C 107.8(6) . .
C20G C19G H19E 110.1 . .
C18C C19G H19E 110.1 . .
C20G C19G H19F 110.1 . .
C18C C19G H19F 110.1 . .
H19E C19G H19F 108.5 . .
C21G C20G C19G 111.4(6) . .
C21G C20G H20I 109.3 . .
C19G C20G H20I 109.3 . .
C21G C20G H20J 109.3 . .
C19G C20G H20J 109.3 . .
H20I C20G H20J 108.0 . .
C20G C21G C22G 112.8(7) . .
C20G C21G H21C 109.0 . .
C22G C21G H21C 109.0 . .
C20G C21G H21D 109.0 . .
C22G C21G H21D 109.0 . .
H21C C21G H21D 107.8 . .
C21G C22G C23G 105.3(7) . .
C21G C22G H22E 110.7 . .
C23G C22G H22E 110.7 . .
C21G C22G H22F 110.7 . .
C23G C22G H22F 110.7 . .
H22E C22G H22F 108.8 . .
C24G C23G C22G 104.3(8) . .
C24G C23G H23E 110.9 . .
C22G C23G H23E 110.9 . .
C24G C23G H23F 110.9 . .
C22G C23G H23F 110.9 . .
H23E C23G H23F 108.9 . .
C23G C24G H24D 109.6 . .
C23G C24G H24E 111.2 . .
H24D C24G H24E 109.5 . .
C23G C24G H24F 107.5 . .
H24D C24G H24F 109.5 . .
H24E C24G H24F 109.5 . .
N1D C1D C2D 114.2(7) . .
N1D C1D H9DA 105.8 . .
C2D C1D H9DA 106.9 . .
N1D C1D H9DB 110.5 . .
C2D C1D H9DB 110.8 . .
H9DA C1D H9DB 108.3 . .
C3D C2D C1D 112.2(7) . .
C3D C2D H10E 109.2 . .
C1D C2D H10E 109.2 . .
C3D C2D H10F 109.2 . .
C1D C2D H10F 109.2 . .
H10E C2D H10F 107.9 . .
C4D C3D C2D 115.1(6) . .
C4D C3D H11E 108.5 . .
C2D C3D H11E 108.5 . .
C4D C3D H11F 108.5 . .
C2D C3D H11F 108.5 . .
H11E C3D H11F 107.5 . .
C5D C4D C3D 116.6(6) . .
C5D C4D H12D 108.2 . .
C3D C4D H12D 108.2 . .
C5D C4D H12E 108.2 . .
C3D C4D H12E 108.2 . .
H12D C4D H12E 107.3 . .
C4D C5D C6D 117.5(6) . .
C4D C5D H13D 107.9 . .
C6D C5D H13D 107.9 . .
C4D C5D H13E 107.9 . .
C6D C5D H13E 107.9 . .
H13D C5D H13E 107.2 . .
C5D C6D C7D 111.3(6) . .
C5D C6D H14C 109.4 . .
C7D C6D H14C 109.4 . .
C5D C6D H14D 109.4 . .
C7D C6D H14D 109.4 . .
H14C C6D H14D 108.0 . .
C6D C7D C8D 112.3(7) . .
C6D C7D H15E 109.1 . .
C8D C7D H15E 109.1 . .
C6D C7D H15F 109.1 . .
C8D C7D H15F 109.1 . .
H15E C7D H15F 107.9 . .
C7D C8D H16F 107.9 . .
C7D C8D H16G 110.4 . .
H16F C8D H16G 109.5 . .
C7D C8D H16H 110.0 . .
H16F C8D H16H 109.5 . .
H16G C8D H16H 109.5 . .
N1D C9D C10D 118.3(7) . .
N1D C9D H1DA 107.7 . .
C10D C9D H1DA 107.7 . .
N1D C9D H1DB 107.7 . .
C10D C9D H1DB 107.7 . .
H1DA C9D H1DB 107.1 . .
C9D C10D C11D 107.7(7) . .
C9D C10D H2DA 110.2 . .
C11D C10D H2DA 110.2 . .
C9D C10D H2DB 110.2 . .
C11D C10D H2DB 110.2 . .
H2DA C10D H2DB 108.5 . .
C12D C11D C10D 108.2(7) . .
C12D C11D H3DA 110.1 . .
C10D C11D H3DA 110.1 . .
C12D C11D H3DB 110.1 . .
C10D C11D H3DB 110.1 . .
H3DA C11D H3DB 108.4 . .
C13D C12D C11D 111.9(8) . .
C13D C12D H4DA 109.2 . .
C11D C12D H4DA 109.2 . .
C13D C12D H4DB 109.2 . .
C11D C12D H4DB 109.2 . .
H4DA C12D H4DB 107.9 . .
C12D C13D C14D 110.2(8) . .
C12D C13D H5DA 109.6 . .
C14D C13D H5DA 109.6 . .
C12D C13D H5DB 109.6 . .
C14D C13D H5DB 109.6 . .
H5DA C13D H5DB 108.1 . .
C13D C14D C15D 110.9(9) . .
C13D C14D H6DA 109.5 . .
C15D C14D H6DA 109.5 . .
C13D C14D H6DB 109.5 . .
C15D C14D H6DB 109.5 . .
H6DA C14D H6DB 108.1 . .
C14D C15D C16D 108.9(9) . .
C14D C15D H7DA 109.9 . .
C16D C15D H7DA 109.9 . .
C14D C15D H7DB 109.9 . .
C16D C15D H7DB 109.9 . .
H7DA C15D H7DB 108.3 . .
C15D C16D H8DA 99.2 . .
C15D C16D H8DB 108.2 . .
H8DA C16D H8DB 109.5 . .
C15D C16D H8DC 120.4 . .
H8DA C16D H8DC 109.5 . .
H8DB C16D H8DC 109.5 . .
C18D C17D N1D 108.1(8) . .
C18D C17D H17C 110.1 . .
N1D C17D H17C 110.1 . .
C18D C17D H17D 110.1 . .
N1D C17D H17D 110.1 . .
H17C C17D H17D 108.4 . .
C19D C18D C17D 108.2(9) . .
C19D C18D H18H 110.1 . .
C17D C18D H18H 110.1 . .
C19D C18D H18I 110.1 . .
C17D C18D H18I 110.1 . .
H18H C18D H18I 108.4 . .
C20D C19D C18D 105.0(9) . .
C20D C19D H19G 110.8 . .
C18D C19D H19G 110.8 . .
C20D C19D H19H 110.8 . .
C18D C19D H19H 110.8 . .
H19G C19D H19H 108.8 . .
C19D C20D C21D 110.2(10) . .
C19D C20D H20O 109.6 . .
C21D C20D H20O 109.6 . .
C19D C20D H20K 109.6 . .
C21D C20D H20K 109.6 . .
H20O C20D H20K 108.1 . .
C20D C21D C22D 106.9(10) . .
C20D C21D H21K 110.3 . .
C22D C21D H21K 110.3 . .
C20D C21D H21L 110.3 . .
C22D C21D H21L 110.3 . .
H21K C21D H21L 108.6 . .
C23D C22D C21D 106.3(10) . .
C23D C22D H22H 110.5 . .
C21D C22D H22H 110.5 . .
C23D C22D H22I 110.5 . .
C21D C22D H22I 110.5 . .
H22H C22D H22I 108.7 . .
C22D C23D C24D 110.5(10) . .
C22D C23D H23G 109.6 . .
C24D C23D H23G 109.6 . .
C22D C23D H23H 109.6 . .
C24D C23D H23H 109.6 . .
H23G C23D H23H 108.1 . .
C23D C24D H24G 114.4 . .
C23D C24D H24H 110.1 . .
H24G C24D H24H 109.5 . .
C23D C24D H24I 103.8 . .
H24G C24D H24I 109.5 . .
H24H C24D H24I 109.5 . .
N1D C25D H25D 116.1 . .
N1D C25D H25E 100.0 . .
H25D C25D H25E 109.5 . .
N1D C25D H25F 111.8 . .
H25D C25D H25F 109.5 . .
H25E C25D H25F 109.5 . .
C9D N1D C25D 112.5(8) . .
C9D N1D C1D 115.1(7) . .
C25D N1D C1D 112.8(7) . .
C9D N1D C17D 111.0(8) . .
C25D N1D C17D 103.6(7) . .
C1D N1D C17D 100.5(7) . .
N1' C1' C2' 119.4(6) . .
N1' C1' H1'A 107.5 . .
C2' C1' H1'A 107.5 . .
N1' C1' H1'B 107.5 . .
C2' C1' H1'B 107.5 . .
H1'A C1' H1'B 107.0 . .
C1' C2' C3' 109.9(5) . .
C1' C2' H2'A 109.7 . .
C3' C2' H2'A 109.7 . .
C1' C2' H2'B 109.7 . .
C3' C2' H2'B 109.7 . .
H2'A C2' H2'B 108.2 . .
C4' C3' C2' 113.1(5) . .
C4' C3' H3'A 109.0 . .
C2' C3' H3'A 109.0 . .
C4' C3' H3'B 109.0 . .
C2' C3' H3'B 109.0 . .
H3'A C3' H3'B 107.8 . .
C5' C4' C3' 115.2(6) . .
C5' C4' H4'A 108.5 . .
C3' C4' H4'A 108.5 . .
C5' C4' H4'B 108.5 . .
C3' C4' H4'B 108.5 . .
H4'A C4' H4'B 107.5 . .
C4' C5' C6' 108.7(6) . .
C4' C5' H5'A 109.9 . .
C6' C5' H5'A 109.9 . .
C4' C5' H5'B 109.9 . .
C6' C5' H5'B 109.9 . .
H5'A C5' H5'B 108.3 . .
C7' C6' C5' 107.1(6) . .
C7' C6' H6'A 110.3 . .
C5' C6' H6'A 110.3 . .
C7' C6' H6'B 110.3 . .
C5' C6' H6'B 110.3 . .
H6'A C6' H6'B 108.6 . .
C6' C7' C8' 110.8(7) . .
C6' C7' H7'A 109.5 . .
C8' C7' H7'A 109.5 . .
C6' C7' H7'B 109.5 . .
C8' C7' H7'B 109.5 . .
H7'A C7' H7'B 108.1 . .
C7' C8' H8'A 103.7 . .
C7' C8' H8'B 104.0 . .
H8'A C8' H8'B 109.5 . .
C7' C8' H8'C 120.2 . .
H8'A C8' H8'C 109.5 . .
H8'B C8' H8'C 109.5 . .
N1' C9' C10' 118.5(5) . .
N1' C9' H9'A 107.7 . .
C10' C9' H9'A 107.7 . .
N1' C9' H9'B 107.7 . .
C10' C9' H9'B 107.7 . .
H9'A C9' H9'B 107.1 . .
C9' C10' C11' 113.0(6) . .
C9' C10' H10L 109.0 . .
C11' C10' H10L 109.0 . .
C9' C10' H10M 109.0 . .
C11' C10' H10M 109.0 . .
H10L C10' H10M 107.8 . .
C12' C11' C10' 111.9(7) . .
C12' C11' H11L 109.2 . .
C10' C11' H11L 109.2 . .
C12' C11' H11M 109.2 . .
C10' C11' H11M 109.2 . .
H11L C11' H11M 107.9 . .
C13' C12' C11' 112.8(7) . .
C13' C12' H12L 109.0 . .
C11' C12' H12L 109.0 . .
C13' C12' H12M 109.0 . .
C11' C12' H12M 109.0 . .
H12L C12' H12M 107.8 . .
C14' C13' C12' 116.7(7) . .
C14' C13' H13L 108.1 . .
C12' C13' H13L 108.1 . .
C14' C13' H13M 108.1 . .
C12' C13' H13M 108.1 . .
H13L C13' H13M 107.3 . .
C15' C14' C13' 116.0(7) . .
C15' C14' H14L 108.3 . .
C13' C14' H14L 108.3 . .
C15' C14' H14M 108.3 . .
C13' C14' H14M 108.3 . .
H14L C14' H14M 107.4 . .
C14' C15' C16' 117.9(8) . .
C14' C15' H15L 107.8 . .
C16' C15' H15L 107.8 . .
C14' C15' H15M 107.8 . .
C16' C15' H15M 107.8 . .
H15L C15' H15M 107.2 . .
C15' C16' H16N 105.6 . .
C15' C16' H16L 115.7 . .
H16N C16' H16L 109.5 . .
C15' C16' H16O 107.0 . .
H16N C16' H16O 109.5 . .
H16L C16' H16O 109.5 . .
N1' C17' C18' 117.0(6) . .
N1' C17' H17E 108.1 . .
C18' C17' H17E 108.1 . .
N1' C17' H17F 108.1 . .
C18' C17' H17F 108.1 . .
H17E C17' H17F 107.3 . .
C17' C18' C19' 109.4(6) . .
C17' C18' H18J 109.8 . .
C19' C18' H18J 109.8 . .
C17' C18' H18K 109.8 . .
C19' C18' H18K 109.8 . .
H18J C18' H18K 108.2 . .
C20' C19' C18' 117.1(7) . .
C20' C19' H19J 108.0 . .
C18' C19' H19J 108.0 . .
C20' C19' H19K 108.0 . .
C18' C19' H19K 108.0 . .
H19J C19' H19K 107.3 . .
C19' C20' C21' 107.7(6) . .
C19' C20' H20M 110.2 . .
C21' C20' H20M 110.2 . .
C19' C20' H20N 110.2 . .
C21' C20' H20N 110.2 . .
H20M C20' H20N 108.5 . .
C22' C21' C20' 107.8(6) . .
C22' C21' H21I 110.2 . .
C20' C21' H21I 110.2 . .
C22' C21' H21J 110.2 . .
C20' C21' H21J 110.2 . .
H21I C21' H21J 108.5 . .
C21' C22' C23' 112.4(7) . .
C21' C22' H22M 109.1 . .
C23' C22' H22M 109.1 . .
C21' C22' H22J 109.1 . .
C23' C22' H22J 109.1 . .
H22M C22' H22J 107.9 . .
C22' C23' C24' 105.2(7) . .
C22' C23' H23I 110.7 . .
C24' C23' H23I 110.7 . .
C22' C23' H23J 110.7 . .
C24' C23' H23J 110.7 . .
H23I C23' H23J 108.8 . .
C23' C24' H24L 109.6 . .
C23' C24' H24M 111.5 . .
H24L C24' H24M 109.5 . .
C23' C24' H24N 107.2 . .
H24L C24' H24N 109.5 . .
H24M C24' H24N 109.5 . .
N1' C25' H254 102.0 . .
N1' C25' H255 124.1 . .
H254 C25' H255 109.5 . .
N1' C25' H256 101.6 . .
H254 C25' H256 109.5 . .
H255 C25' H256 109.5 . .
C9' N1' C17' 109.0(5) . .
C9' N1' C1' 115.9(6) . .
C17' N1' C1' 106.1(6) . .
C9' N1' C25' 107.8(6) . .
C17' N1' C25' 110.7(7) . .
C1' N1' C25' 107.2(7) . .
F1F C1F C2F 122.7(8) . .
F1F C1F C6F 116.0(7) . .
C2F C1F C6F 119.0(6) . .
C1F C2F C3F 119.9(6) . .
C1F C2F H2F 120.1 . .
C3F C2F H2F 120.1 . .
C2F C3F C4F 119.5(6) . .
C2F C3F H3F 120.2 . .
C4F C3F H3F 120.2 . .
C5F C4F C3F 119.0(6) . .
C5F C4F H4F 120.5 . .
C3F C4F H4F 120.5 . .
C6F C5F C4F 120.8(6) . .
C6F C5F H5F 119.6 . .
C4F C5F H5F 119.6 . .
F2F C6F C5F 124.5(8) . .
F2F C6F C1F 115.1(7) . .
C5F C6F C1F 119.2(5) . .
F1H C1H C2H 123.0(6) . .
F1H C1H C6H 117.2(6) . .
C2H C1H C6H 119.4(5) . .
C1H C2H C3H 120.6(5) . .
C1H C2H H2H 119.7 . .
C3H C2H H2H 119.7 . .
C4H C3H C2H 119.5(6) . .
C4H C3H H3H 120.3 . .
C2H C3H H3H 120.3 . .
C5H C4H C3H 118.6(6) . .
C5H C4H H4H 120.7 . .
C3H C4H H4H 120.7 . .
C6H C5H C4H 120.1(6) . .
C6H C5H H5H 119.9 . .
C4H C5H H5H 119.9 . .
F2H C6H C5H 122.9(6) . .
F2H C6H C1H 117.7(6) . .
C5H C6H C1H 119.4(5) . .
F1S C1S C2S 120.3(6) . .
F1S C1S C6S 119.7(6) . .
C2S C1S C6S 120.0 . .
C3S C2S C1S 120.0 . .
C3S C2S H2S 120.0 . .
C1S C2S H2S 120.0 . .
C2S C3S C4S 120.0 . .
C2S C3S H3S 120.0 . .
C4S C3S H3S 120.0 . .
C5S C4S C3S 120.0 . .
C5S C4S H4S 120.0 . .
C3S C4S H4S 120.0 . .
C4S C5S C6S 120.0 . .
C4S C5S H5S 120.0 . .
C6S C5S H5S 120.0 . .
F2S C6S C5S 122.0(5) . .
F2S C6S C1S 118.0(5) . .
C5S C6S C1S 120.0 . .
F1S' C1S' C2S' 118.9(8) . .
F1S' C1S' C6S' 121.1(8) . .
C2S' C1S' C6S' 120.0 . .
C1S' C2S' C3S' 120.0 . .
C1S' C2S' H2S' 120.0 . .
C3S' C2S' H2S' 120.0 . .
C4S' C3S' C2S' 120.0 . .
C4S' C3S' H3S' 120.0 . .
C2S' C3S' H3S' 120.0 . .
C3S' C4S' C5S' 120.0 . .
C3S' C4S' H4S' 120.0 . .
C5S' C4S' H4S' 120.0 . .
C6S' C5S' C4S' 120.0 . .
C6S' C5S' H5S' 120.0 . .
C4S' C5S' H5S' 120.0 . .
F2S' C6S' C5S' 121.6(9) . .
F2S' C6S' C1S' 118.4(9) . .
C5S' C6S' C1S' 120.0 . .
F1I C1I C2I 122.3(6) . .
F1I C1I C6I 117.9(6) . .
C2I C1I C6I 119.8(5) . .
C1I C2I C3I 120.4(6) . .
C1I C2I H2I 119.8 . .
C3I C2I H2I 119.8 . .
C4I C3I C2I 119.7(6) . .
C4I C3I H3I 120.2 . .
C2I C3I H3I 120.2 . .
C5I C4I C3I 119.6(6) . .
C5I C4I H4I 120.2 . .
C3I C4I H4I 120.2 . .
C6I C5I C4I 121.0(6) . .
C6I C5I H5I 119.5 . .
C4I C5I H5I 119.5 . .
F2I C6I C5I 123.1(7) . .
F2I C6I C1I 116.9(7) . .
C5I C6I C1I 119.4(5) . .
F1T C1T C2T 121.3(3) . .
F1T C1T C6T 118.8(3) . .
C2T C1T C6T 119.9(3) . .
C3T C2T C1T 119.3(3) . .
C3T C2T H2T 120.4 . .
C1T C2T H2T 120.4 . .
C4T C3T C2T 121.0(4) . .
C4T C3T H3T 119.5 . .
C2T C3T H3T 119.5 . .
C3T C4T C5T 119.5(3) . .
C3T C4T H4T 120.3 . .
C5T C4T H4T 120.3 . .
C6T C5T C4T 120.0(3) . .
C6T C5T H5T 120.0 . .
C4T C5T H5T 120.0 . .
F2T C6T C5T 122.7(3) . .
F2T C6T C1T 116.9(3) . .
C5T C6T C1T 120.3(3) . .
F1R C1R C2R 122.6(6) . .
F1R C1R C6R 117.4(6) . .
C2R C1R C6R 120.0 . .
C1R C2R C3R 120.0 . .
C1R C2R H2R 120.0 . .
C3R C2R H2R 120.0 . .
C4R C3R C2R 120.0 . .
C4R C3R H3R 120.0 . .
C2R C3R H3R 120.0 . .
C5R C4R C3R 120.0 . .
C5R C4R H4R 120.0 . .
C3R C4R H4R 120.0 . .
C4R C5R C6R 120.0 . .
C4R C5R H5R 120.0 . .
C6R C5R H5R 120.0 . .
F2R C6R C5R 122.9(6) . .
F2R C6R C1R 117.1(6) . .
C5R C6R C1R 120.0 . .
N1E C1E C2E 117.9(7) . .
N1E C1E H1E1 107.8 . .
C2E C1E H1E1 107.8 . .
N1E C1E H1E2 107.8 . .
C2E C1E H1E2 107.8 . .
H1E1 C1E H1E2 107.2 . .
C1E C2E C3E 107.7(6) . .
C1E C2E H2E1 110.2 . .
C3E C2E H2E1 110.2 . .
C1E C2E H2E2 110.2 . .
C3E C2E H2E2 110.2 . .
H2E1 C2E H2E2 108.5 . .
C4E C3E C2E 109.9(6) . .
C4E C3E H3E1 109.7 . .
C2E C3E H3E1 109.7 . .
C4E C3E H3E2 109.7 . .
C2E C3E H3E2 109.7 . .
H3E1 C3E H3E2 108.2 . .
C5E C4E C3E 115.7(7) . .
C5E C4E H4E1 108.4 . .
C3E C4E H4E1 108.4 . .
C5E C4E H4E2 108.4 . .
C3E C4E H4E2 108.4 . .
H4E1 C4E H4E2 107.4 . .
C4E C5E C6E 107.0(7) . .
C4E C5E H5E1 110.3 . .
C6E C5E H5E1 110.3 . .
C4E C5E H5E2 110.3 . .
C6E C5E H5E2 110.3 . .
H5E1 C5E H5E2 108.6 . .
C7E C6E C5E 106.8(7) . .
C7E C6E H6E1 110.4 . .
C5E C6E H6E1 110.4 . .
C7E C6E H6E2 110.4 . .
C5E C6E H6E2 110.4 . .
H6E1 C6E H6E2 108.6 . .
C6E C7E C8E 110.2(7) . .
C6E C7E H7E1 109.6 . .
C8E C7E H7E1 109.6 . .
C6E C7E H7E2 109.6 . .
C8E C7E H7E2 109.6 . .
H7E1 C7E H7E2 108.1 . .
C7E C8E H8E1 103.0 . .
C7E C8E H8E2 116.7 . .
H8E1 C8E H8E2 109.5 . .
C7E C8E H8E3 108.4 . .
H8E1 C8E H8E3 109.5 . .
H8E2 C8E H8E3 109.5 . .
N1E C9E C10E 117.1(7) . .
N1E C9E H9E1 108.0 . .
C10E C9E H9E1 108.0 . .
N1E C9E H9E2 108.0 . .
C10E C9E H9E2 108.0 . .
H9E1 C9E H9E2 107.3 . .
C9E C10E C11E 110.2(7) . .
C9E C10E H10G 109.6 . .
C11E C10E H10G 109.6 . .
C9E C10E H10H 109.6 . .
C11E C10E H10H 109.6 . .
H10G C10E H10H 108.1 . .
C12E C11E C10E 111.9(7) . .
C12E C11E H11G 109.2 . .
C10E C11E H11G 109.2 . .
C12E C11E H11H 109.2 . .
C10E C11E H11H 109.2 . .
H11G C11E H11H 107.9 . .
C13E C12E C11E 111.6(7) . .
C13E C12E H12F 109.3 . .
C11E C12E H12F 109.3 . .
C13E C12E H12G 109.3 . .
C11E C12E H12G 109.3 . .
H12F C12E H12G 108.0 . .
C14E C13E C12E 114.1(7) . .
C14E C13E H13F 108.7 . .
C12E C13E H13F 108.7 . .
C14E C13E H13G 108.7 . .
C12E C13E H13G 108.7 . .
H13F C13E H13G 107.6 . .
C15E C14E C13E 114.6(7) . .
C15E C14E H14E 108.6 . .
C13E C14E H14E 108.6 . .
C15E C14E H14F 108.6 . .
C13E C14E H14F 108.6 . .
H14E C14E H14F 107.6 . .
C14E C15E C16E 115.0(8) . .
C14E C15E H15G 108.5 . .
C16E C15E H15G 108.5 . .
C14E C15E H15H 108.5 . .
C16E C15E H15H 108.5 . .
H15G C15E H15H 107.5 . .
C15E C16E H16I 108.0 . .
C15E C16E H16J 110.1 . .
H16I C16E H16J 109.5 . .
C15E C16E H16K 110.4 . .
H16I C16E H16K 109.5 . .
H16J C16E H16K 109.5 . .
N1E C17E C18E 117.1(7) . .
N1E C17E H17G 108.0 . .
C18E C17E H17G 108.0 . .
N1E C17E H17H 108.0 . .
C18E C17E H17H 108.0 . .
H17G C17E H17H 107.3 . .
C17E C18E C19E 108.5(7) . .
C17E C18E H18G 110.0 . .
C19E C18E H18G 110.0 . .
C17E C18E H18L 110.0 . .
C19E C18E H18L 110.0 . .
H18G C18E H18L 108.4 . .
C20E C19E C18E 117.3(7) . .
C20E C19E H19I 108.0 . .
C18E C19E H19I 108.0 . .
C20E C19E H19L 108.0 . .
C18E C19E H19L 108.0 . .
H19I C19E H19L 107.2 . .
C19E C20E C21E 108.6(7) . .
C19E C20E H20L 110.0 . .
C21E C20E H20L 110.0 . .
C19E C20E H20P 110.0 . .
C21E C20E H20P 110.0 . .
H20L C20E H20P 108.3 . .
C22E C21E C20E 107.3(7) . .
C22E C21E H21E 110.3 . .
C20E C21E H21E 110.3 . .
C22E C21E H21F 110.3 . .
C20E C21E H21F 110.3 . .
H21E C21E H21F 108.5 . .
C23E C22E C21E 113.1(8) . .
C23E C22E H22G 109.0 . .
C21E C22E H22G 109.0 . .
C23E C22E H22K 109.0 . .
C21E C22E H22K 109.0 . .
H22G C22E H22K 107.8 . .
C22E C23E C24E 105.5(8) . .
C22E C23E H23K 110.7 . .
C24E C23E H23K 110.7 . .
C22E C23E H23L 110.7 . .
C24E C23E H23L 110.7 . .
H23K C23E H23L 108.8 . .
C23E C24E H24J 110.1 . .
C23E C24E H24K 106.9 . .
H24J C24E H24K 109.5 . .
C23E C24E H24O 111.4 . .
H24J C24E H24O 109.5 . .
H24K C24E H24O 109.5 . .
N1E C25E H25G 125.7 . .
N1E C25E H25H 110.3 . .
H25G C25E H25H 109.5 . .
N1E C25E H25I 90.2 . .
H25G C25E H25I 109.5 . .
H25H C25E H25I 109.5 . .
C1E N1E C17E 105.5(7) . .
C1E N1E C9E 114.7(6) . .
C17E N1E C9E 110.2(7) . .
C1E N1E C25E 108.2(8) . .
C17E N1E C25E 111.2(7) . .
C9E N1E C25E 107.2(7) . .
C2CC C1CC N1C 116.9(4) . .
C2CC C1CC H1C3 108.1 . .
N1C C1CC H1C3 108.1 . .
C2CC C1CC H1C4 108.1 . .
N1C C1CC H1C4 108.1 . .
H1C3 C1CC H1C4 107.3 . .
C1CC C2CC C3CC 108.4(4) . .
C1CC C2CC H2C3 110.0 . .
C3CC C2CC H2C3 110.0 . .
C1CC C2CC H2C4 110.0 . .
C3CC C2CC H2C4 110.0 . .
H2C3 C2CC H2C4 108.4 . .
C4CC C3CC C2CC 112.6(4) . .
C4CC C3CC H3C3 109.1 . .
C2CC C3CC H3C3 109.1 . .
C4CC C3CC H3C4 109.1 . .
C2CC C3CC H3C4 109.1 . .
H3C3 C3CC H3C4 107.8 . .
C5CC C4CC C3CC 115.9(5) . .
C5CC C4CC H4C3 108.3 . .
C3CC C4CC H4C3 108.3 . .
C5CC C4CC H4C4 108.3 . .
C3CC C4CC H4C4 108.3 . .
H4C3 C4CC H4C4 107.4 . .
C4CC C5CC C6CC 108.2(5) . .
C4CC C5CC H5C3 110.1 . .
C6CC C5CC H5C3 110.1 . .
C4CC C5CC H5C4 110.1 . .
C6CC C5CC H5C4 110.1 . .
H5C3 C5CC H5C4 108.4 . .
C7CC C6CC C5CC 106.6(5) . .
C7CC C6CC H6C3 110.4 . .
C5CC C6CC H6C3 110.4 . .
C7CC C6CC H6C4 110.4 . .
C5CC C6CC H6C4 110.4 . .
H6C3 C6CC H6C4 108.6 . .
C6CC C7CC C8CC 110.2(6) . .
C6CC C7CC H7C3 109.6 . .
C8CC C7CC H7C3 109.6 . .
C6CC C7CC H7C4 109.6 . .
C8CC C7CC H7C4 109.6 . .
H7C3 C7CC H7C4 108.1 . .
C7CC C8CC H8C4 109.4 . .
C7CC C8CC H8C5 109.7 . .
H8C4 C8CC H8C5 109.5 . .
C7CC C8CC H8C6 109.3 . .
H8C4 C8CC H8C6 109.5 . .
H8C5 C8CC H8C6 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.372(4) .
C1A N1A 1.376(4) .
C1A C38A 1.519(4) .
N1A C4A 1.371(4) .
N1A H1A 0.8600 .
C2A C3A 1.406(5) .
C2A H2A 0.9300 .
N2A C24A 1.360(4) .
N2A C21A 1.385(4) .
N2A H2A1 0.8600 .
C3A C4A 1.369(4) .
C3A H3A 0.9300 .
N3A C28A 1.380(4) .
N3A C31A 1.384(4) .
N3A H3A1 0.8600 .
C4A C5A 1.520(5) .
N4A C34A 1.370(4) .
N4A C37A 1.384(4) .
N4A H4A 0.8600 .
C5A C21A 1.505(5) .
C5A C6A 1.545(4) .
C5A C20A 1.550(4) .
N5A N6A 1.357(4) .
N5A C12A 1.370(4) .
N5A C9A 1.438(4) .
C13V N6A 1.357(4) .
C13V C12A 1.370(4) .
C13V C9A 1.438(4) .
C6A C7A 1.375(5) .
C6A C11A 1.390(5) .
N6A N7A 1.294(4) .
C7A C8A 1.372(5) .
C7A H7A 0.9300 .
N7A N5AA 1.364(4) .
N7A C13A 1.364(4) .
C8A C9A 1.404(5) .
C8A H8A 0.9300 .
C9A C10A 1.370(5) .
C8B C7B 1.361(5) .
C8B C9B 1.391(4) .
C8B H8B 0.9300 .
C10A C11A 1.369(5) .
C10A H10C 0.9300 .
C9B C10B 1.382(4) .
C9B N7BB 1.446(4) .
C9B C12B 1.446(4) .
C11A H11C 0.9300 .
C12A N5AA 1.356(4) .
C12A C13A 1.356(4) .
C12A H12C 0.9300 .
C14A C15A 1.372(5) .
C14A C19A 1.376(5) .
C14A N5AA 1.452(4) .
C14A C13A 1.452(4) .
C15A C16A 1.386(5) .
C15A H15C 0.9300 .
C16A C17A 1.381(5) .
C16A H16D 0.9300 .
C17A C18A 1.386(5) .
C17A C32A 1.560(4) 2_665
C18A C19A 1.395(5) .
C18A H18A 0.9300 .
C17B C18B 1.381(4) .
C17B C16B 1.392(5) .
C17B C32B 1.539(4) 2_676
C19A H19A 0.9300 .
C18B C19B 1.378(5) .
C18B H18B 0.9300 .
C21A C22A 1.372(5) .
C20B C5B 1.542(5) .
C20B H20A 0.9600 .
C20B H20B 0.9600 .
C20B H20C 0.9600 .
C22A C23A 1.401(6) .
C22A H22A 0.9300 .
C21B C22B 1.367(5) .
C21B N2B 1.379(4) .
C21B C5B 1.524(4) .
C23A C24A 1.378(5) .
C23A H23A 0.9300 .
C22B C23B 1.401(5) .
C22B H22B 0.9300 .
C24A C25A 1.516(5) .
C23B C24B 1.359(5) .
C23B H23B 0.9300 .
C25A C28A 1.516(5) .
C25A C26A 1.551(5) .
C25A C27A 1.553(5) .
C24B N2B 1.377(4) .
C24B C25B 1.522(5) .
C26A H26A 0.9600 .
C26A H26B 0.9600 .
C26A H26C 0.9600 .
C27A H27A 0.9600 .
C27A H27B 0.9600 .
C27A H27C 0.9600 .
C26B C25B 1.556(5) .
C26B H26D 0.9600 .
C26B H26E 0.9600 .
C26B H26F 0.9600 .
C28A C29A 1.365(5) .
C27B C25B 1.520(5) .
C27B H27D 0.9600 .
C27B H27E 0.9600 .
C27B H27F 0.9600 .
C29A C30A 1.411(6) .
C29A H29A 0.9300 .
C28B N3B 1.371(4) .
C28B C29B 1.382(4) .
C28B C25B 1.519(5) .
C30A C31A 1.363(5) .
C30A H30A 0.9300 .
C31A C32A 1.513(5) .
C30B C31B 1.368(4) .
C30B C29B 1.411(5) .
C30B H30B 0.9300 .
C32A C34A 1.506(4) .
C32A C33A 1.539(4) .
C32A C17A 1.560(4) 2_665
C31B N3B 1.376(4) .
C31B C32B 1.523(5) .
C33A H33A 0.9600 .
C33A H33B 0.9600 .
C33A H33C 0.9600 .
C32B C34B 1.516(4) .
C32B C17B 1.539(4) 2_676
C32B C33B 1.551(4) .
C34A C35A 1.373(4) .
C33B H33D 0.9600 .
C33B H33E 0.9600 .
C33B H33F 0.9600 .
C35A C36A 1.398(5) .
C35A H35A 0.9300 .
C34B C35B 1.371(4) .
C34B N4B 1.380(4) .
C36A C37A 1.381(5) .
C36A H36A 0.9300 .
C35B C36B 1.406(5) .
C35B H35B 0.9300 .
C37A C38A 1.512(5) .
C36B C37B 1.359(5) .
C36B H36B 0.9300 .
C38A C39A 1.530(5) .
C38A C40A 1.542(4) .
C37B N4B 1.372(4) .
C37B C38B 1.525(5) .
C39A H39A 0.9600 .
C39A H39B 0.9600 .
C39A H39C 0.9600 .
C38B C1B 1.524(5) .
C38B C40B 1.536(4) .
C38B C39B 1.548(5) .
N1B C4B 1.374(4) .
N1B C1B 1.380(4) .
N1B H1B 0.8600 .
C1B C2B 1.367(5) .
C2B C3B 1.399(5) .
C2B H2B 0.9300 .
N2B H2B1 0.8600 .
C3B C4B 1.364(5) .
C3B H3B 0.9300 .
N3B H3B1 0.8600 .
C4B C5B 1.524(5) .
N4B H4B 0.8600 .
C5B C6B 1.538(5) .
N5B N6B 1.309(4) .
N5B N7BB 1.357(3) .
N5B C12B 1.357(3) .
C6B C11B 1.387(5) .
C6B C7B 1.398(4) .
N6B C12V 1.348(4) .
N6B N7B 1.348(4) .
C7B H7B 0.9300 .
N7B C13B 1.375(4) .
N7B C14B 1.444(4) .
C12V C13B 1.375(4) .
C12V C14B 1.444(4) .
C10B C11B 1.380(5) .
C10B H10D 0.9300 .
C11B H11D 0.9300 .
C12B C13B 1.354(4) .
N7BB C13B 1.354(4) .
C13B H13C 0.9300 .
C14B C15B 1.380(4) .
C14B C19B 1.383(4) .
C15B C16B 1.392(5) .
C15B H15D 0.9300 .
C16B H16E 0.9300 .
C20A H20D 0.9600 .
C20A H20E 0.9600 .
C20A H20F 0.9600 .
C19B H19B 0.9300 .
C29B H29B 0.9300 .
C39B H39D 0.9600 .
C39B H39E 0.9600 .
C39B H39F 0.9600 .
C40B H40A 0.9600 .
C40B H40B 0.9600 .
C40B H40C 0.9600 .
C40A H40D 0.9600 .
C40A H40E 0.9600 .
C40A H40F 0.9600 .
C1C N1C 1.496(7) .
C1C C2C 1.524(5) .
C1C H1C1 0.9700 .
C1C H1C2 0.9700 .
C2C C3C 1.540(5) .
C2C H2C1 0.9700 .
C2C H2C2 0.9700 .
C3C C4C 1.517(6) .
C3C H3C1 0.9700 .
C3C H3C2 0.9700 .
C4C C5C 1.491(6) .
C4C H4C1 0.9700 .
C4C H4C2 0.9700 .
C5C C6C 1.559(6) .
C5C H5C1 0.9700 .
C5C H5C2 0.9700 .
C6C C7C 1.514(6) .
C6C H6C1 0.9700 .
C6C H6C2 0.9700 .
C7C C8C 1.531(6) .
C7C H7C1 0.9700 .
C7C H7C2 0.9700 .
C8C H8C1 0.9600 .
C8C H8C2 0.9600 .
C8C H8C3 0.9600 .
C9C N1C 1.494(4) .
C9C C10C 1.529(5) .
C9C H9C1 0.9700 .
C9C H9C2 0.9700 .
C10C C11C 1.533(5) .
C10C H10A 0.9700 .
C10C H10B 0.9700 .
C11C C12C 1.518(5) .
C11C H11A 0.9700 .
C11C H11B 0.9700 .
C12C C13C 1.520(5) .
C12C H12A 0.9700 .
C12C H12B 0.9700 .
C13C C14C 1.501(5) .
C13C H13A 0.9700 .
C13C H13B 0.9700 .
C14C C15C 1.479(6) .
C14C H14A 0.9700 .
C14C H14B 0.9700 .
C15C C16C 1.535(7) .
C15C H15A 0.9700 .
C15C H15B 0.9700 .
C16C H16A 0.9600 .
C16C H16B 0.9600 .
C16C H16C 0.9600 .
C17C N1C 1.491(4) .
C17C C18C 1.517(4) .
C17C H17A 0.9700 .
C17C H17B 0.9700 .
C18C C19G 1.530(7) .
C18C C19C 1.546(5) .
C18C H18C 0.9700 .
C18C H18D 0.9700 .
C18C H18E 0.9700 .
C18C H18F 0.9700 .
C19C C20C 1.512(6) .
C19C H19C 0.9700 .
C19C H19D 0.9700 .
C20C C21C 1.553(6) .
C20C H20G 0.9700 .
C20C H20H 0.9700 .
C21C C22C 1.541(6) .
C21C H21A 0.9700 .
C21C H21B 0.9700 .
C22C C23C 1.528(6) .
C22C H22C 0.9700 .
C22C H22D 0.9700 .
C23C C24C 1.551(6) .
C23C H23C 0.9700 .
C23C H23D 0.9700 .
C24C H24A 0.9600 .
C24C H24B 0.9599 .
C24C H24C 0.9600 .
C25C N1C 1.507(4) .
C25C H25A 0.9601 .
C25C H25B 0.9600 .
C25C H25C 0.9600 .
N1C C1CC 1.527(6) .
C19G C20G 1.524(8) .
C19G H19E 0.9700 .
C19G H19F 0.9700 .
C20G C21G 1.514(8) .
C20G H20I 0.9700 .
C20G H20J 0.9700 .
C21G C22G 1.532(9) .
C21G H21C 0.9700 .
C21G H21D 0.9700 .
C22G C23G 1.585(9) .
C22G H22E 0.9700 .
C22G H22F 0.9700 .
C23G C24G 1.554(9) .
C23G H23E 0.9700 .
C23G H23F 0.9700 .
C24G H24D 0.9600 .
C24G H24E 0.9600 .
C24G H24F 0.9600 .
C1D N1D 1.499(8) .
C1D C2D 1.527(8) .
C1D H9DA 0.9700 .
C1D H9DB 0.9700 .
C2D C3D 1.524(7) .
C2D H10E 0.9700 .
C2D H10F 0.9700 .
C3D C4D 1.513(7) .
C3D H11E 0.9700 .
C3D H11F 0.9700 .
C4D C5D 1.494(7) .
C4D H12D 0.9700 .
C4D H12E 0.9700 .
C5D C6D 1.502(7) .
C5D H13D 0.9700 .
C5D H13E 0.9700 .
C6D C7D 1.519(8) .
C6D H14C 0.9700 .
C6D H14D 0.9700 .
C7D C8D 1.521(8) .
C7D H15E 0.9700 .
C7D H15F 0.9700 .
C8D H16F 0.9600 .
C8D H16G 0.9600 .
C8D H16H 0.9600 .
C9D N1D 1.420(9) .
C9D C10D 1.528(8) .
C9D H1DA 0.9700 .
C9D H1DB 0.9700 .
C10D C11D 1.558(8) .
C10D H2DA 0.9700 .
C10D H2DB 0.9700 .
C11D C12D 1.532(8) .
C11D H3DA 0.9700 .
C11D H3DB 0.9700 .
C12D C13D 1.518(8) .
C12D H4DA 0.9700 .
C12D H4DB 0.9700 .
C13D C14D 1.528(9) .
C13D H5DA 0.9700 .
C13D H5DB 0.9700 .
C14D C15D 1.529(9) .
C14D H6DA 0.9700 .
C14D H6DB 0.9700 .
C15D C16D 1.539(9) .
C15D H7DA 0.9700 .
C15D H7DB 0.9700 .
C16D H8DA 0.9600 .
C16D H8DB 0.9600 .
C16D H8DC 0.9600 .
C17D C18D 1.532(8) .
C17D N1D 1.584(11) .
C17D H17C 0.9700 .
C17D H17D 0.9700 .
C18D C19D 1.529(8) .
C18D H18H 0.9700 .
C18D H18I 0.9700 .
C19D C20D 1.521(9) .
C19D H19G 0.9700 .
C19D H19H 0.9700 .
C20D C21D 1.541(9) .
C20D H20O 0.9700 .
C20D H20K 0.9700 .
C21D C22D 1.547(9) .
C21D H21K 0.9700 .
C21D H21L 0.9700 .
C22D C23D 1.530(9) .
C22D H22H 0.9700 .
C22D H22I 0.9700 .
C23D C24D 1.539(9) .
C23D H23G 0.9700 .
C23D H23H 0.9700 .
C24D H24G 0.9600 .
C24D H24H 0.9600 .
C24D H24I 0.9600 .
C25D N1D 1.498(10) .
C25D H25D 0.9600 .
C25D H25E 0.9600 .
C25D H25F 0.9600 .
C1' N1' 1.494(7) .
C1' C2' 1.522(5) .
C1' H1'A 0.9700 .
C1' H1'B 0.9700 .
C2' C3' 1.540(5) .
C2' H2'A 0.9700 .
C2' H2'B 0.9700 .
C3' C4' 1.515(5) .
C3' H3'A 0.9700 .
C3' H3'B 0.9700 .
C4' C5' 1.501(6) .
C4' H4'A 0.9700 .
C4' H4'B 0.9700 .
C5' C6' 1.555(6) .
C5' H5'A 0.9700 .
C5' H5'B 0.9700 .
C6' C7' 1.515(6) .
C6' H6'A 0.9700 .
C6' H6'B 0.9700 .
C7' C8' 1.531(6) .
C7' H7'A 0.9700 .
C7' H7'B 0.9700 .
C8' H8'A 0.9600 .
C8' H8'B 0.9600 .
C8' H8'C 0.9600 .
C9' N1' 1.485(6) .
C9' C10' 1.529(6) .
C9' H9'A 0.9700 .
C9' H9'B 0.9700 .
C10' C11' 1.533(6) .
C10' H10L 0.9700 .
C10' H10M 0.9700 .
C11' C12' 1.531(6) .
C11' H11L 0.9700 .
C11' H11M 0.9700 .
C12' C13' 1.521(6) .
C12' H12L 0.9700 .
C12' H12M 0.9700 .
C13' C14' 1.501(6) .
C13' H13L 0.9700 .
C13' H13M 0.9700 .
C14' C15' 1.475(7) .
C14' H14L 0.9700 .
C14' H14M 0.9700 .
C15' C16' 1.530(7) .
C15' H15L 0.9700 .
C15' H15M 0.9700 .
C16' H16N 0.9600 .
C16' H16L 0.9600 .
C16' H16O 0.9599 .
C17' N1' 1.492(6) .
C17' C18' 1.512(5) .
C17' H17E 0.9700 .
C17' H17F 0.9700 .
C18' C19' 1.534(6) .
C18' H18J 0.9700 .
C18' H18K 0.9700 .
C19' C20' 1.515(6) .
C19' H19J 0.9700 .
C19' H19K 0.9700 .
C20' C21' 1.557(6) .
C20' H20M 0.9700 .
C20' H20N 0.9700 .
C21' C22' 1.531(6) .
C21' H21I 0.9700 .
C21' H21J 0.9700 .
C22' C23' 1.531(6) .
C22' H22M 0.9700 .
C22' H22J 0.9700 .
C23' C24' 1.552(6) .
C23' H23I 0.9700 .
C23' H23J 0.9700 .
C24' H24L 0.9600 .
C24' H24M 0.9600 .
C24' H24N 0.9600 .
C25' N1' 1.505(5) .
C25' H254 0.9600 .
C25' H255 0.9600 .
C25' H256 0.9600 .
F1F C1F 1.328(6) .
F2F C6F 1.321(6) .
C1F C2F 1.383(4) .
C1F C6F 1.390(4) .
C2F C3F 1.384(5) .
C2F H2F 0.9300 .
C3F C4F 1.386(5) .
C3F H3F 0.9300 .
C4F C5F 1.383(5) .
C4F H4F 0.9300 .
C5F C6F 1.379(4) .
C5F H5F 0.9300 .
F1H C1H 1.328(5) .
F2H C6H 1.319(6) .
C1H C2H 1.383(4) .
C1H C6H 1.386(4) .
C2H C3H 1.385(4) .
C2H H2H 0.9300 .
C3H C4H 1.385(5) .
C3H H3H 0.9300 .
C4H C5H 1.384(5) .
C4H H4H 0.9300 .
C5H C6H 1.383(4) .
C5H H5H 0.9300 .
F1S C1S 1.306(7) .
F2S C6S 1.332(7) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C2S H2S 0.9300 .
C3S C4S 1.3900 .
C3S H3S 0.9300 .
C4S C5S 1.3900 .
C4S H4S 0.9300 .
C5S C6S 1.3900 .
C5S H5S 0.9300 .
F1S' C1S' 1.322(8) .
F2S' C6S' 1.315(9) .
C1S' C2S' 1.3900 .
C1S' C6S' 1.3900 .
C2S' C3S' 1.3900 .
C2S' H2S' 0.9300 .
C3S' C4S' 1.3900 .
C3S' H3S' 0.9300 .
C4S' C5S' 1.3900 .
C4S' H4S' 0.9300 .
C5S' C6S' 1.3900 .
C5S' H5S' 0.9300 .
F1I C1I 1.325(5) .
F2I C6I 1.322(6) .
C1I C2I 1.383(4) .
C1I C6I 1.387(4) .
C2I C3I 1.384(5) .
C2I H2I 0.9300 .
C3I C4I 1.383(5) .
C3I H3I 0.9300 .
C4I C5I 1.383(4) .
C4I H4I 0.9300 .
C5I C6I 1.379(4) .
C5I H5I 0.9300 .
F1T C1T 1.328(4) .
F2T C6T 1.324(4) .
C1T C2T 1.379(4) .
C1T C6T 1.384(3) .
C2T C3T 1.379(4) .
C2T H2T 0.9300 .
C3T C4T 1.377(4) .
C3T H3T 0.9300 .
C4T C5T 1.377(4) .
C4T H4T 0.9300 .
C5T C6T 1.374(3) .
C5T H5T 0.9300 .
F1R C1R 1.325(5) .
F2R C6R 1.319(5) .
C1R C2R 1.3900 .
C1R C6R 1.3900 .
C2R C3R 1.3900 .
C2R H2R 0.9300 .
C3R C4R 1.3900 .
C3R H3R 0.9300 .
C4R C5R 1.3900 .
C4R H4R 0.9300 .
C5R C6R 1.3900 .
C5R H5R 0.9300 .
C1E N1E 1.490(7) .
C1E C2E 1.527(5) .
C1E H1E1 0.9700 .
C1E H1E2 0.9700 .
C2E C3E 1.547(5) .
C2E H2E1 0.9700 .
C2E H2E2 0.9700 .
C3E C4E 1.521(5) .
C3E H3E1 0.9700 .
C3E H3E2 0.9700 .
C4E C5E 1.503(5) .
C4E H4E1 0.9700 .
C4E H4E2 0.9700 .
C5E C6E 1.555(5) .
C5E H5E1 0.9700 .
C5E H5E2 0.9700 .
C6E C7E 1.516(6) .
C6E H6E1 0.9700 .
C6E H6E2 0.9700 .
C7E C8E 1.535(6) .
C7E H7E1 0.9700 .
C7E H7E2 0.9700 .
C8E H8E1 0.9600 .
C8E H8E2 0.9600 .
C8E H8E3 0.9600 .
C9E N1E 1.490(6) .
C9E C10E 1.530(6) .
C9E H9E1 0.9700 .
C9E H9E2 0.9700 .
C10E C11E 1.534(6) .
C10E H10G 0.9700 .
C10E H10H 0.9700 .
C11E C12E 1.526(6) .
C11E H11G 0.9700 .
C11E H11H 0.9700 .
C12E C13E 1.525(6) .
C12E H12F 0.9700 .
C12E H12G 0.9700 .
C13E C14E 1.509(6) .
C13E H13F 0.9700 .
C13E H13G 0.9700 .
C14E C15E 1.487(6) .
C14E H14E 0.9700 .
C14E H14F 0.9700 .
C15E C16E 1.534(7) .
C15E H15G 0.9700 .
C15E H15H 0.9700 .
C16E H16I 0.9600 .
C16E H16J 0.9600 .
C16E H16K 0.9600 .
C17E N1E 1.490(6) .
C17E C18E 1.517(5) .
C17E H17G 0.9700 .
C17E H17H 0.9700 .
C18E C19E 1.534(6) .
C18E H18G 0.9700 .
C18E H18L 0.9700 .
C19E C20E 1.511(6) .
C19E H19I 0.9700 .
C19E H19L 0.9700 .
C20E C21E 1.556(6) .
C20E H20L 0.9700 .
C20E H20P 0.9700 .
C21E C22E 1.534(6) .
C21E H21E 0.9700 .
C21E H21F 0.9700 .
C22E C23E 1.530(6) .
C22E H22G 0.9700 .
C22E H22K 0.9700 .
C23E C24E 1.550(6) .
C23E H23K 0.9700 .
C23E H23L 0.9700 .
C24E H24J 0.9600 .
C24E H24K 0.9600 .
C24E H24O 0.9600 .
C25E N1E 1.501(5) .
C25E H25G 0.9600 .
C25E H25H 0.9600 .
C25E H25I 0.9600 .
C1CC C2CC 1.523(5) .
C1CC H1C3 0.9700 .
C1CC H1C4 0.9700 .
C2CC C3CC 1.543(5) .
C2CC H2C3 0.9700 .
C2CC H2C4 0.9700 .
C3CC C4CC 1.511(5) .
C3CC H3C3 0.9700 .
C3CC H3C4 0.9700 .
C4CC C5CC 1.489(6) .
C4CC H4C3 0.9700 .
C4CC H4C4 0.9700 .
C5CC C6CC 1.556(6) .
C5CC H5C3 0.9700 .
C5CC H5C4 0.9700 .
C6CC C7CC 1.507(6) .
C6CC H6C3 0.9700 .
C6CC H6C4 0.9700 .
C7CC C8CC 1.536(6) .
C7CC H7C3 0.9700 .
C7CC H7C4 0.9700 .
C8CC H8C4 0.9600 .
C8CC H8C5 0.9600 .
C8CC H8C6 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2A C1A N1A C4A 1.3(3) . .
C38A C1A N1A C4A -177.2(3) . .
N1A C1A C2A C3A -1.3(4) . .
C38A C1A C2A C3A 177.0(3) . .
C1A C2A C3A C4A 0.9(4) . .
C2A C3A C4A N1A -0.1(4) . .
C2A C3A C4A C5A -176.2(3) . .
C1A N1A C4A C3A -0.7(4) . .
C1A N1A C4A C5A 175.8(3) . .
C3A C4A C5A C21A -113.1(4) . .
N1A C4A C5A C21A 71.2(4) . .
C3A C4A C5A C6A 122.3(4) . .
N1A C4A C5A C6A -53.3(4) . .
C3A C4A C5A C20A 5.9(5) . .
N1A C4A C5A C20A -169.7(3) . .
C21A C5A C6A C7A -156.9(3) . .
C4A C5A C6A C7A -32.2(4) . .
C20A C5A C6A C7A 84.4(4) . .
C21A C5A C6A C11A 25.9(4) . .
C4A C5A C6A C11A 150.6(3) . .
C20A C5A C6A C11A -92.8(4) . .
C12A N5A N6A N7A -0.9(5) . .
C9A N5A N6A N7A 172.2(4) . .
C12A C13V N6A N7A -0.9(5) . .
C9A C13V N6A N7A 172.2(4) . .
C11A C6A C7A C8A -1.0(5) . .
C5A C6A C7A C8A -178.4(3) . .
C13V N6A N7A N5AA 0.3(6) . .
N5A N6A N7A C13A 0.3(6) . .
C6A C7A C8A C9A 0.3(6) . .
C7A C8A C9A C10A 0.8(5) . .
C7A C8A C9A N5A -179.0(3) . .
C7A C8A C9A C13V -179.0(3) . .
N6A N5A C9A C10A 149.8(4) . .
C12A N5A C9A C10A -38.9(6) . .
N6A N5A C9A C8A -30.4(5) . .
C12A N5A C9A C8A 140.9(4) . .
N6A C13V C9A C10A 149.8(4) . .
C12A C13V C9A C10A -38.9(6) . .
N6A C13V C9A C8A -30.4(5) . .
C12A C13V C9A C8A 140.9(4) . .
C8A C9A C10A C11A -1.3(5) . .
N5A C9A C10A C11A 178.5(3) . .
C13V C9A C10A C11A 178.5(3) . .
C7B C8B C9B C10B -2.5(5) . .
C7B C8B C9B N7BB 177.8(3) . .
C7B C8B C9B C12B 177.8(3) . .
C9A C10A C11A C6A 0.5(5) . .
C7A C6A C11A C10A 0.6(5) . .
C5A C6A C11A C10A 177.9(3) . .
N6A N5A C12A C13A 1.2(4) . .
C9A N5A C12A C13A -170.9(4) . .
N6A C13V C12A N5AA 1.2(4) . .
C9A C13V C12A N5AA -170.9(4) . .
C19A C14A C15A C16A 1.1(5) . .
N5AA C14A C15A C16A 179.6(3) . .
C13A C14A C15A C16A 179.6(3) . .
C14A C15A C16A C17A -0.8(6) . .
C15A C16A C17A C18A -0.3(5) . .
C15A C16A C17A C32A 173.9(3) . 2_665
C16A C17A C18A C19A 1.0(5) . .
C32A C17A C18A C19A -173.1(3) 2_665 .
C15A C14A C19A C18A -0.4(5) . .
N5AA C14A C19A C18A -178.8(3) . .
C13A C14A C19A C18A -178.8(3) . .
C17A C18A C19A C14A -0.7(5) . .
C16B C17B C18B C19B -0.3(5) . .
C32B C17B C18B C19B -177.8(3) 2_676 .
C24A N2A C21A C22A 0.8(4) . .
C24A N2A C21A C5A -178.5(3) . .
C4A C5A C21A C22A 112.0(4) . .
C6A C5A C21A C22A -124.4(4) . .
C20A C5A C21A C22A -6.5(5) . .
C4A C5A C21A N2A -68.8(4) . .
C6A C5A C21A N2A 54.8(4) . .
C20A C5A C21A N2A 172.7(3) . .
N2A C21A C22A C23A -0.2(4) . .
C5A C21A C22A C23A 179.0(3) . .
C21A C22A C23A C24A -0.4(4) . .
N2B C21B C22B C23B 0.4(4) . .
C5B C21B C22B C23B 176.4(3) . .
C21A N2A C24A C23A -1.0(4) . .
C21A N2A C24A C25A 177.6(3) . .
C22A C23A C24A N2A 0.9(4) . .
C22A C23A C24A C25A -177.6(3) . .
C21B C22B C23B C24B 0.3(4) . .
N2A C24A C25A C28A 72.3(4) . .
C23A C24A C25A C28A -109.4(4) . .
N2A C24A C25A C26A -167.5(3) . .
C23A C24A C25A C26A 10.7(5) . .
N2A C24A C25A C27A -50.2(4) . .
C23A C24A C25A C27A 128.1(4) . .
C22B C23B C24B N2B -0.9(4) . .
C22B C23B C24B C25B 179.2(3) . .
C31A N3A C28A C29A -0.4(4) . .
C31A N3A C28A C25A -178.0(3) . .
C24A C25A C28A C29A 108.4(4) . .
C26A C25A C28A C29A -12.2(5) . .
C27A C25A C28A C29A -129.8(4) . .
C24A C25A C28A N3A -74.7(4) . .
C26A C25A C28A N3A 164.6(3) . .
C27A C25A C28A N3A 47.0(4) . .
N3A C28A C29A C30A 0.0(4) . .
C25A C28A C29A C30A 177.3(3) . .
C28A C29A C30A C31A 0.4(4) . .
C29A C30A C31A N3A -0.6(4) . .
C29A C30A C31A C32A -176.1(3) . .
C28A N3A C31A C30A 0.6(4) . .
C28A N3A C31A C32A 176.6(3) . .
C30A C31A C32A C34A -113.1(4) . .
N3A C31A C32A C34A 72.0(4) . .
C30A C31A C32A C33A 6.6(5) . .
N3A C31A C32A C33A -168.2(3) . .
C30A C31A C32A C17A 121.7(4) . 2_665
N3A C31A C32A C17A -53.2(4) . 2_665
C29B C30B C31B N3B -0.2(4) . .
C29B C30B C31B C32B 172.5(3) . .
C30B C31B C32B C34B 115.9(4) . .
N3B C31B C32B C34B -72.3(4) . .
C30B C31B C32B C17B -118.5(4) . 2_676
N3B C31B C32B C17B 53.3(4) . 2_676
C30B C31B C32B C33B -3.0(5) . .
N3B C31B C32B C33B 168.8(3) . .
C37A N4A C34A C35A 0.2(4) . .
C37A N4A C34A C32A 179.5(3) . .
C31A C32A C34A N4A -70.1(4) . .
C33A C32A C34A N4A 170.0(3) . .
C17A C32A C34A N4A 54.5(4) 2_665 .
C31A C32A C34A C35A 109.0(4) . .
C33A C32A C34A C35A -10.9(5) . .
C17A C32A C34A C35A -126.4(4) 2_665 .
N4A C34A C35A C36A 0.1(4) . .
C32A C34A C35A C36A -179.1(3) . .
C31B C32B C34B C35B -111.6(4) . .
C17B C32B C34B C35B 126.0(4) 2_676 .
C33B C32B C34B C35B 7.2(5) . .
C31B C32B C34B N4B 68.0(4) . .
C17B C32B C34B N4B -54.4(4) 2_676 .
C33B C32B C34B N4B -173.2(3) . .
C34A C35A C36A C37A -0.3(4) . .
N4B C34B C35B C36B 0.4(4) . .
C32B C34B C35B C36B -179.9(3) . .
C35A C36A C37A N4A 0.5(4) . .
C35A C36A C37A C38A -178.4(3) . .
C34A N4A C37A C36A -0.4(3) . .
C34A N4A C37A C38A 178.6(3) . .
C34B C35B C36B C37B -0.3(4) . .
C36A C37A C38A C1A -107.1(4) . .
N4A C37A C38A C1A 74.2(4) . .
C36A C37A C38A C39A 12.5(5) . .
N4A C37A C38A C39A -166.2(3) . .
C36A C37A C38A C40A 131.0(4) . .
N4A C37A C38A C40A -47.7(4) . .
C2A C1A C38A C37A 109.6(4) . .
N1A C1A C38A C37A -72.3(4) . .
C2A C1A C38A C39A -9.9(5) . .
N1A C1A C38A C39A 168.2(3) . .
C2A C1A C38A C40A -128.2(4) . .
N1A C1A C38A C40A 49.9(4) . .
C35B C36B C37B N4B 0.1(4) . .
C35B C36B C37B C38B 178.6(3) . .
C36B C37B C38B C1B 110.3(4) . .
N4B C37B C38B C1B -71.4(4) . .
C36B C37B C38B C40B -8.8(5) . .
N4B C37B C38B C40B 169.6(3) . .
C36B C37B C38B C39B -127.5(4) . .
N4B C37B C38B C39B 50.8(4) . .
C4B N1B C1B C2B -1.6(3) . .
C4B N1B C1B C38B 175.9(3) . .
C37B C38B C1B C2B -110.9(4) . .
C40B C38B C1B C2B 8.4(5) . .
C39B C38B C1B C2B 126.2(4) . .
C37B C38B C1B N1B 72.3(4) . .
C40B C38B C1B N1B -168.4(3) . .
C39B C38B C1B N1B -50.6(4) . .
N1B C1B C2B C3B 1.3(4) . .
C38B C1B C2B C3B -175.9(3) . .
C23B C24B N2B C21B 1.2(4) . .
C25B C24B N2B C21B -178.9(3) . .
C22B C21B N2B C24B -1.0(4) . .
C5B C21B N2B C24B -177.4(3) . .
C1B C2B C3B C4B -0.6(4) . .
C29B C28B N3B C31B 0.1(4) . .
C25B C28B N3B C31B 178.3(3) . .
C30B C31B N3B C28B 0.1(4) . .
C32B C31B N3B C28B -173.4(3) . .
C2B C3B C4B N1B -0.4(4) . .
C2B C3B C4B C5B 171.3(3) . .
C1B N1B C4B C3B 1.3(3) . .
C1B N1B C4B C5B -171.7(3) . .
C36B C37B N4B C34B 0.2(4) . .
C38B C37B N4B C34B -178.5(3) . .
C35B C34B N4B C37B -0.4(4) . .
C32B C34B N4B C37B 179.9(3) . .
C22B C21B C5B C4B -100.1(4) . .
N2B C21B C5B C4B 75.4(4) . .
C22B C21B C5B C6B 138.6(4) . .
N2B C21B C5B C6B -45.9(4) . .
C22B C21B C5B C20B 19.4(5) . .
N2B C21B C5B C20B -165.2(3) . .
C3B C4B C5B C21B 115.1(4) . .
N1B C4B C5B C21B -74.1(4) . .
C3B C4B C5B C6B -120.7(4) . .
N1B C4B C5B C6B 50.1(4) . .
C3B C4B C5B C20B -3.8(5) . .
N1B C4B C5B C20B 167.0(3) . .
C21B C5B C6B C11B -23.5(4) . .
C4B C5B C6B C11B -146.0(3) . .
C20B C5B C6B C11B 96.1(4) . .
C21B C5B C6B C7B 157.2(3) . .
C4B C5B C6B C7B 34.7(4) . .
C20B C5B C6B C7B -83.2(4) . .
N7BB N5B N6B C12V 0.3(4) . .
C12B N5B N6B N7B 0.3(4) . .
C9B C8B C7B C6B -0.1(5) . .
C11B C6B C7B C8B 2.1(5) . .
C5B C6B C7B C8B -178.5(3) . .
N5B N6B N7B C13B -0.3(4) . .
N5B N6B N7B C14B 179.0(3) . .
N5B N6B C12V C13B -0.3(4) . .
N5B N6B C12V C14B 179.0(3) . .
C8B C9B C10B C11B 2.9(5) . .
N7BB C9B C10B C11B -177.4(3) . .
C12B C9B C10B C11B -177.4(3) . .
N5A C12A C13A N7A -1.0(4) . .
N5A C12A C13A C14A 169.3(4) . .
N6A N7A C13A C12A 0.4(5) . .
N6A N7A C13A C14A -171.3(4) . .
C15A C14A C13A C12A -135.7(4) . .
C19A C14A C13A C12A 42.8(6) . .
C15A C14A C13A N7A 33.7(5) . .
C19A C14A C13A N7A -147.9(4) . .
C13V C12A N5AA N7A -1.0(4) . .
C13V C12A N5AA C14A 169.3(4) . .
N6A N7A N5AA C12A 0.4(5) . .
N6A N7A N5AA C14A -171.3(4) . .
C15A C14A N5AA C12A -135.7(4) . .
C19A C14A N5AA C12A 42.8(6) . .
C15A C14A N5AA N7A 33.7(5) . .
C19A C14A N5AA N7A -147.9(4) . .
C9B C10B C11B C6B -0.8(5) . .
C7B C6B C11B C10B -1.7(5) . .
C5B C6B C11B C10B 179.0(3) . .
N6B N5B C12B C13B -0.1(4) . .
N6B N5B C12B C9B -179.5(3) . .
C10B C9B C12B C13B 29.7(5) . .
C8B C9B C12B C13B -150.6(3) . .
C10B C9B C12B N5B -151.1(3) . .
C8B C9B C12B N5B 28.6(4) . .
N6B N5B N7BB C13B -0.1(4) . .
N6B N5B N7BB C9B -179.5(3) . .
C10B C9B N7BB C13B 29.7(5) . .
C8B C9B N7BB C13B -150.6(3) . .
C10B C9B N7BB N5B -151.1(3) . .
C8B C9B N7BB N5B 28.6(4) . .
N5B N7BB C13B C12V -0.1(4) . .
C9B N7BB C13B C12V 179.2(3) . .
N5B C12B C13B N7B -0.1(4) . .
C9B C12B C13B N7B 179.2(3) . .
N6B N7B C13B C12B 0.3(4) . .
C14B N7B C13B C12B -179.0(3) . .
N6B C12V C13B N7BB 0.3(4) . .
C14B C12V C13B N7BB -179.0(3) . .
N6B C12V C14B C15B 156.3(3) . .
C13B C12V C14B C15B -24.5(5) . .
N6B C12V C14B C19B -22.9(5) . .
C13B C12V C14B C19B 156.3(3) . .
N6B N7B C14B C15B 156.3(3) . .
C13B N7B C14B C15B -24.5(5) . .
N6B N7B C14B C19B -22.9(5) . .
C13B N7B C14B C19B 156.3(3) . .
C19B C14B C15B C16B 0.4(5) . .
C12V C14B C15B C16B -178.8(3) . .
N7B C14B C15B C16B -178.8(3) . .
C14B C15B C16B C17B -0.8(5) . .
C18B C17B C16B C15B 0.7(5) . .
C32B C17B C16B C15B 178.0(3) 2_676 .
C17B C18B C19B C14B 0.0(6) . .
C15B C14B C19B C18B 0.0(5) . .
C12V C14B C19B C18B 179.2(3) . .
N7B C14B C19B C18B 179.2(3) . .
N3B C28B C25B C27B -51.8(4) . .
C29B C28B C25B C27B 126.1(4) . .
N3B C28B C25B C24B 71.4(4) . .
C29B C28B C25B C24B -110.8(4) . .
N3B C28B C25B C26B -170.5(3) . .
C29B C28B C25B C26B 7.4(5) . .
C23B C24B C25B C28B 102.4(4) . .
N2B C24B C25B C28B -77.5(4) . .
C23B C24B C25B C27B -135.0(4) . .
N2B C24B C25B C27B 45.1(4) . .
C23B C24B C25B C26B -15.7(5) . .
N2B C24B C25B C26B 164.4(3) . .
N3B C28B C29B C30B -0.2(4) . .
C25B C28B C29B C30B -178.3(3) . .
C31B C30B C29B C28B 0.3(4) . .
N1C C1C C2C C3C -175.6(11) . .
C1C C2C C3C C4C -176.9(11) . .
C2C C3C C4C C5C -82.0(16) . .
C3C C4C C5C C6C -169.6(12) . .
C4C C5C C6C C7C -158.0(15) . .
C5C C6C C7C C8C -178.1(14) . .
N1C C9C C10C C11C 171.1(3) . .
C9C C10C C11C C12C -82.4(5) . .
C10C C11C C12C C13C 178.2(4) . .
C11C C12C C13C C14C 179.3(4) . .
C12C C13C C14C C15C -172.8(6) . .
C13C C14C C15C C16C 179.5(8) . .
N1C C17C C18C C19G -154.6(5) . .
N1C C17C C18C C19C 169.2(5) . .
C17C C18C C19C C20C 177.0(6) . .
C18C C19C C20C C21C 90.8(11) . .
C19C C20C C21C C22C -154.8(10) . .
C20C C21C C22C C23C -172.5(11) . .
C21C C22C C23C C24C -124.2(15) . .
C18C C17C N1C C9C -50.2(5) . .
C18C C17C N1C C1C -174.7(6) . .
C18C C17C N1C C25C 68.3(4) . .
C18C C17C N1C C1CC -170.2(5) . .
C10C C9C N1C C17C -60.7(4) . .
C10C C9C N1C C1C 58.9(8) . .
C10C C9C N1C C25C 178.2(4) . .
C10C C9C N1C C1CC 61.7(5) . .
C2C C1C N1C C17C -48.2(13) . .
C2C C1C N1C C9C -171.4(10) . .
C2C C1C N1C C25C 70.5(13) . .
C17C C18C C19G C20G -86.5(7) . .
C18C C19G C20G C21G -54.2(10) . .
C19G C20G C21G C22G -45.3(12) . .
C20G C21G C22G C23G -162.2(10) . .
C21G C22G C23G C24G -170.1(13) . .
N1D C1D C2D C3D 167.2(8) . .
C1D C2D C3D C4D 179.5(9) . .
C2D C3D C4D C5D 173.7(9) . .
C3D C4D C5D C6D -46.9(14) . .
C4D C5D C6D C7D -176.0(10) . .
C5D C6D C7D C8D 167.0(10) . .
N1D C9D C10D C11D 165.7(10) . .
C9D C10D C11D C12D 176.7(11) . .
C10D C11D C12D C13D -168.0(12) . .
C11D C12D C13D C14D 113.5(15) . .
C12D C13D C14D C15D 53.1(16) . .
C13D C14D C15D C16D 118.4(19) . .
N1D C17D C18D C19D 163.6(10) . .
C17D C18D C19D C20D 84.8(16) . .
C18D C19D C20D C21D -168.8(15) . .
C19D C20D C21D C22D 164.9(17) . .
C20D C21D C22D C23D -168.3(19) . .
C21D C22D C23D C24D -179.0(18) . .
C10D C9D N1D C25D -65.5(12) . .
C10D C9D N1D C1D 163.4(9) . .
C10D C9D N1D C17D 50.2(12) . .
C2D C1D N1D C9D 60.7(11) . .
C2D C1D N1D C25D -70.3(11) . .
C2D C1D N1D C17D -180.0(9) . .
C18D C17D N1D C9D 74.1(12) . .
C18D C17D N1D C25D -164.9(10) . .
C18D C17D N1D C1D -48.2(11) . .
N1' C1' C2' C3' 171.2(10) . .
C1' C2' C3' C4' 172.4(11) . .
C2' C3' C4' C5' -178.0(10) . .
C3' C4' C5' C6' -72.7(14) . .
C4' C5' C6' C7' -162.4(13) . .
C5' C6' C7' C8' -175.9(14) . .
N1' C9' C10' C11' -12(2) . .
C9' C10' C11' C12' -167.2(18) . .
C10' C11' C12' C13' 176.0(17) . .
C11' C12' C13' C14' 157.7(18) . .
C12' C13' C14' C15' -27(3) . .
C13' C14' C15' C16' -158.4(17) . .
N1' C17' C18' C19' 167.4(8) . .
C17' C18' C19' C20' 71.1(15) . .
C18' C19' C20' C21' 175.4(12) . .
C19' C20' C21' C22' 163.4(14) . .
C20' C21' C22' C23' 164.3(13) . .
C21' C22' C23' C24' -167.4(17) . .
C10' C9' N1' C17' 50.1(13) . .
C10' C9' N1' C1' 169.8(12) . .
C10' C9' N1' C25' -70.1(14) . .
C18' C17' N1' C9' -178.6(9) . .
C18' C17' N1' C1' 55.9(11) . .
C18' C17' N1' C25' -60.2(11) . .
C2' C1' N1' C9' -66.1(12) . .
C2' C1' N1' C17' 55.1(11) . .
C2' C1' N1' C25' 173.5(11) . .
F1F C1F C2F C3F -179(2) . .
C6F C1F C2F C3F -17(3) . .
C1F C2F C3F C4F 13(4) . .
C2F C3F C4F C5F 1(4) . .
C3F C4F C5F C6F -10(4) . .
C4F C5F C6F F2F 173(3) . .
C4F C5F C6F C1F 6(4) . .
F1F C1F C6F F2F 3(3) . .
C2F C1F C6F F2F -160(2) . .
F1F C1F C6F C5F 171(2) . .
C2F C1F C6F C5F 8(3) . .
F1H C1H C2H C3H -170.0(18) . .
C6H C1H C2H C3H 3(3) . .
C1H C2H C3H C4H 3(3) . .
C2H C3H C4H C5H -14(3) . .
C3H C4H C5H C6H 19(3) . .
C4H C5H C6H F2H 166.6(19) . .
C4H C5H C6H C1H -14(3) . .
F1H C1H C6H F2H -4(3) . .
C2H C1H C6H F2H -177.7(18) . .
F1H C1H C6H C5H 175.8(17) . .
C2H C1H C6H C5H 2(3) . .
F1S C1S C2S C3S -179.99(5) . .
C6S C1S C2S C3S 0.0 . .
C1S C2S C3S C4S 0.0 . .
C2S C3S C4S C5S 0.0 . .
C3S C4S C5S C6S 0.0 . .
C4S C5S C6S F2S 179.96(16) . .
C4S C5S C6S C1S 0.0 . .
F1S C1S C6S F2S 0.02(16) . .
C2S C1S C6S F2S -179.97(16) . .
F1S C1S C6S C5S 179.99(5) . .
C2S C1S C6S C5S 0.0 . .
F1S' C1S' C2S' C3S' 180.00(5) . .
C6S' C1S' C2S' C3S' 0.0 . .
C1S' C2S' C3S' C4S' 0.0 . .
C2S' C3S' C4S' C5S' 0.0 . .
C3S' C4S' C5S' C6S' 0.0 . .
C4S' C5S' C6S' F2S' -179.96(17) . .
C4S' C5S' C6S' C1S' 0.0 . .
F1S' C1S' C6S' F2S' -0.04(17) . .
C2S' C1S' C6S' F2S' 179.96(16) . .
F1S' C1S' C6S' C5S' 180.00(6) . .
C2S' C1S' C6S' C5S' 0.0 . .
F1I C1I C2I C3I -175.2(19) . .
C6I C1I C2I C3I 4(3) . .
C1I C2I C3I C4I -5(3) . .
C2I C3I C4I C5I 3(3) . .
C3I C4I C5I C6I 1(3) . .
C4I C5I C6I F2I -173(2) . .
C4I C5I C6I C1I -2(3) . .
F1I C1I C6I F2I -10(3) . .
C2I C1I C6I F2I 172(2) . .
F1I C1I C6I C5I 179.1(19) . .
C2I C1I C6I C5I 0(3) . .
F1T C1T C2T C3T 179.1(5) . .
C6T C1T C2T C3T 1.2(8) . .
C1T C2T C3T C4T -0.2(9) . .
C2T C3T C4T C5T -0.8(10) . .
C3T C4T C5T C6T 0.9(8) . .
C4T C5T C6T F2T 178.6(5) . .
C4T C5T C6T C1T 0.0(7) . .
F1T C1T C6T F2T 2.3(6) . .
C2T C1T C6T F2T -179.7(4) . .
F1T C1T C6T C5T -179.1(4) . .
C2T C1T C6T C5T -1.1(6) . .
F1R C1R C2R C3R 180.00(6) . .
C6R C1R C2R C3R 0.0 . .
C1R C2R C3R C4R 0.0 . .
C2R C3R C4R C5R 0.0 . .
C3R C4R C5R C6R 0.0 . .
C4R C5R C6R F2R -179.99(17) . .
C4R C5R C6R C1R 0.0 . .
F1R C1R C6R F2R -0.01(16) . .
C2R C1R C6R F2R 179.99(16) . .
F1R C1R C6R C5R 180.00(5) . .
C2R C1R C6R C5R 0.0 . .
N1E C1E C2E C3E -165(3) . .
C1E C2E C3E C4E -2(5) . .
C2E C3E C4E C5E 178(4) . .
C3E C4E C5E C6E -155(3) . .
C4E C5E C6E C7E -142(3) . .
C5E C6E C7E C8E 144(4) . .
N1E C9E C10E C11E 138(2) . .
C9E C10E C11E C12E 169(2) . .
C10E C11E C12E C13E -145(2) . .
C11E C12E C13E C14E 86(3) . .
C12E C13E C14E C15E 155(4) . .
C13E C14E C15E C16E -5(7) . .
N1E C17E C18E C19E 85.2(19) . .
C17E C18E C19E C20E 59(3) . .
C18E C19E C20E C21E -151.7(17) . .
C19E C20E C21E C22E -119(2) . .
C20E C21E C22E C23E 77(3) . .
C21E C22E C23E C24E 153(3) . .
C2E C1E N1E C17E 127(3) . .
C2E C1E N1E C9E 6(3) . .
C2E C1E N1E C25E -114(3) . .
C18E C17E N1E C1E 128.4(12) . .
C18E C17E N1E C9E -107.3(13) . .
C18E C17E N1E C25E 11.4(15) . .
C10E C9E N1E C1E 153(2) . .
C10E C9E N1E C17E 34(3) . .
C10E C9E N1E C25E -87(3) . .
C17C N1C C1CC C2CC -53.7(7) . .
C9C N1C C1CC C2CC -176.5(5) . .
C25C N1C C1CC C2CC 68.8(7) . .
N1C C1CC C2CC C3CC -173.3(6) . .
C1CC C2CC C3CC C4CC -163.9(6) . .
C2CC C3CC C4CC C5CC -56.5(9) . .
C3CC C4CC C5CC C6CC -179.8(6) . .
C4CC C5CC C6CC C7CC 163.8(8) . .
C5CC C6CC C7CC C8CC 172.8(9) . .
