#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:07:13 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257747 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/91/7059158.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_7059158
loop_
_publ_author_name
'Ndendjio, Sandra Zebaze'
'Liu, Wenjin'
'Yvanez, Nicolas'
'Meng, Zihui'
'Zavalij, Peter Y.'
'Isaacs, Lyle'
_publ_section_title
;
 Triptycene walled glycoluril trimer: synthesis and recognition properties
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              338
_journal_page_last               345
_journal_paper_doi               10.1039/C9NJ05336K
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety
'Na12, 3(C76 H74 N12 O22 S4), 2(C2 H F3 O2), 117(H2 O)'
_chemical_formula_sum            'C232 H458 F6 N36 Na12 O217 S12'
_chemical_formula_weight         7998.92
_chemical_name_systematic        'Trimer Trip'
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2015 & ZCIF'
_audit_update_record
;
2019-08-27 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.369(2)
_cell_length_b                   29.369(2)
_cell_length_c                   50.089(4)
_cell_measurement_reflns_used    23969
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.2
_cell_volume                     43204(5)
_computing_cell_refinement       'Apex2, Saint'
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL-2015, Platon (Spek, 2015)'
_computing_structure_refinement  'ShelXL-2015 (Sheldrick, 2015c)'
_computing_structure_solution    'ShelXT-2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0254070
_diffrn_orient_matrix_UB_12      -0.0227050
_diffrn_orient_matrix_UB_13      0.0002432
_diffrn_orient_matrix_UB_21      -0.0192745
_diffrn_orient_matrix_UB_22      -0.0219044
_diffrn_orient_matrix_UB_23      -0.0102973
_diffrn_orient_matrix_UB_31      0.0119647
_diffrn_orient_matrix_UB_32      0.0128553
_diffrn_orient_matrix_UB_33      -0.0171136
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            106628
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        22.500
_diffrn_reflns_theta_max         22.500
_diffrn_reflns_theta_min         1.751
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             16864
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water / ethanol'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 6471 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1709
_refine_ls_number_reflns         28094
_refine_ls_number_restraints     870
_refine_ls_restrained_S_all      1.295
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0536
_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)+(0.0200P)²+11.0900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                17961
_reflns_number_total             28094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05336k2.cif
_cod_data_source_block           UM3234
_cod_depositor_comments
;Adding full bibliography for 7059158.cif.

 Adding full bibliography for 7059158.cif.
;
_cod_original_cell_volume        43204(7)
_cod_database_code               7059158
_shelx_shelxl_version_number     2017/1
_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   0.918
_shelx_estimated_absorpt_t_max   0.950
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.7606(3) -0.0782(2) 0.45858(12) 0.085(2) Uani 1 1 d . U . . .
H1A H 0.775112 -0.107548 0.453119 0.102 Uiso 1 1 calc R U . . .
C2A C 0.7533(3) -0.0713(3) 0.48935(14) 0.081(2) Uani 1 1 d . U . . .
C3A C 0.7637(3) -0.1058(3) 0.50808(16) 0.088(2) Uani 1 1 d . U . . .
H3A H 0.775498 -0.134378 0.502428 0.106 Uiso 1 1 calc R U . . .
C4A C 0.7565(4) -0.0970(4) 0.5343(2) 0.127(4) Uani 1 1 d . U . . .
H4A H 0.763913 -0.119327 0.547338 0.152 Uiso 1 1 calc R U . . .
C5A C 0.7384(3) -0.0557(4) 0.54211(16) 0.119(4) Uani 1 1 d . U . . .
H5A H 0.733347 -0.050690 0.560619 0.143 Uiso 1 1 calc R U . . .
C6A C 0.7269(3) -0.0205(3) 0.52424(14) 0.097(2) Uani 1 1 d . U . . .
H6A H 0.714359 0.007819 0.529749 0.117 Uiso 1 1 calc R U . . .
C7A C 0.7363(3) -0.0320(3) 0.49614(14) 0.096(3) Uani 1 1 d . U . . .
C8A C 0.7229(2) 0.0008(2) 0.47307(12) 0.0665(18) Uani 1 1 d . U . . .
H8A H 0.709397 0.030338 0.479065 0.080 Uiso 1 1 calc R U . . .
C9A C 0.6926(3) -0.0270(3) 0.45508(13) 0.0694(19) Uani 1 1 d . U . . .
C10A C 0.6517(3) -0.0159(3) 0.44621(13) 0.077(2) Uani 1 1 d . U . . .
H10A H 0.638907 0.012433 0.451478 0.092 Uiso 1 1 calc R U . . .
C11A C 0.6267(2) -0.0440(3) 0.42953(13) 0.076(2) Uani 1 1 d . U . . .
H11A H 0.597643 -0.034821 0.423115 0.091 Uiso 1 1 calc R U . . .
C12A C 0.6450(3) -0.0857(3) 0.42241(12) 0.075(2) Uani 1 1 d . U . . .
H12A H 0.628513 -0.105410 0.410869 0.091 Uiso 1 1 calc R U . . .
C13A C 0.6874(3) -0.0990(2) 0.43208(12) 0.071(2) Uani 1 1 d . U . . .
H13A H 0.699542 -0.128103 0.427856 0.085 Uiso 1 1 calc R U . . .
C14A C 0.7109(2) -0.0695(3) 0.44764(12) 0.0669(18) Uani 1 1 d . U . . .
C15A C 0.7859(3) -0.0349(3) 0.45074(12) 0.0684(19) Uani 1 1 d . . . . .
C16A C 0.7683(3) 0.0056(3) 0.45771(12) 0.070(2) Uani 1 1 d . . . . .
O17A O 0.8647(2) -0.2119(2) 0.38275(15) 0.113(2) Uani 0.730(3) 1 d D U P A 1
O18A O 0.9253(3) -0.1717(2) 0.35525(14) 0.115(2) Uani 0.730(3) 1 d D U P A 1
O19A O 0.9503(5) -0.2129(3) 0.3962(3) 0.110(2) Uani 0.730(3) 1 d D U P A 1
S20A S 0.91050(12) -0.18590(10) 0.38195(6) 0.0953(10) Uani 0.730(3) 1 d D U P A
1
C21A C 0.9053(3) -0.1351(3) 0.39965(16) 0.078(2) Uani 0.730(3) 1 d D U P A 1
H21A H 0.935497 -0.120165 0.400961 0.093 Uiso 0.730(3) 1 calc R U P A 1
H21B H 0.884564 -0.114231 0.390003 0.093 Uiso 0.730(3) 1 calc R U P A 1
C22A C 0.8862(3) -0.1443(3) 0.42856(19) 0.081(3) Uani 0.730(3) 1 d D U P A 1
H22A H 0.857328 -0.161644 0.427345 0.098 Uiso 0.730(3) 1 calc R U P A 1
H22B H 0.908292 -0.162746 0.438842 0.098 Uiso 0.730(3) 1 calc R U P A 1
C23A C 0.8779(2) -0.0995(2) 0.44264(13) 0.0818(19) Uani 0.730(3) 1 d D U P A 1
H23A H 0.867118 -0.104486 0.461144 0.098 Uiso 0.730(3) 1 calc R U P A 1
H23B H 0.905889 -0.080778 0.443065 0.098 Uiso 0.730(3) 1 calc R U P A 1
O17D O 1.0152(5) -0.1768(6) 0.4166(3) 0.113(2) Uani 0.270(3) 1 d D U P A 2
O18D O 0.9889(8) -0.1519(8) 0.3692(3) 0.156(7) Uani 0.270(3) 1 d D U P A 2
O19D O 0.9421(13) -0.2115(7) 0.3921(7) 0.110(2) Uani 0.270(3) 1 d D U P A 2
S20D S 0.9754(3) -0.1698(3) 0.39602(19) 0.125(3) Uani 0.270(3) 1 d D U P A 2
C21D C 0.9392(7) -0.1262(7) 0.4070(4) 0.098(4) Uani 0.270(3) 1 d D U P A 2
H21C H 0.958353 -0.100092 0.412589 0.117 Uiso 0.270(3) 1 calc R U P A 2
H21D H 0.920694 -0.115979 0.391642 0.117 Uiso 0.270(3) 1 calc R U P A 2
C22D C 0.9062(9) -0.1377(7) 0.4305(5) 0.085(4) Uani 0.270(3) 1 d D U P A 2
H22C H 0.884870 -0.161417 0.424059 0.102 Uiso 0.270(3) 1 calc R U P A 2
H22D H 0.924489 -0.151457 0.444955 0.102 Uiso 0.270(3) 1 calc R U P A 2
C23D C 0.8779(2) -0.0995(2) 0.44264(13) 0.0818(19) Uani 0.270(3) 1 d D U P A 2
H23C H 0.863046 -0.111747 0.458879 0.098 Uiso 0.270(3) 1 calc R U P A 2
H23D H 0.899126 -0.075345 0.448503 0.098 Uiso 0.270(3) 1 calc R U P A 2
O24A O 0.84207(16) -0.07782(15) 0.42603(8) 0.0781(13) Uani 1 1 d . U . . .
C25A C 0.8273(3) -0.0357(2) 0.43536(12) 0.0637(19) Uani 1 1 d . U . . .
C26A C 0.7882(3) 0.0451(2) 0.44934(12) 0.0607(17) Uani 1 1 d . U . . .
O27A O 0.76565(15) 0.08676(14) 0.45445(8) 0.0728(12) Uani 1 1 d . U . . .
C28A C 0.7760(3) 0.1066(2) 0.48043(12) 0.082(2) Uani 1 1 d . U . . .
H28A H 0.809281 0.110804 0.482568 0.099 Uiso 1 1 calc R U . . .
H28B H 0.764809 0.086772 0.494992 0.099 Uiso 1 1 calc R U . . .
C29A C 0.7517(3) 0.1523(2) 0.48080(12) 0.081(2) Uani 1 1 d . U . . .
H29A H 0.755119 0.166925 0.463112 0.097 Uiso 1 1 calc R U . . .
H29B H 0.718758 0.147027 0.483817 0.097 Uiso 1 1 calc R U . . .
C30A C 0.7690(3) 0.1836(2) 0.50160(14) 0.100(2) Uani 1 1 d . U . . .
H30A H 0.802043 0.188132 0.498882 0.120 Uiso 1 1 calc R U . . .
H30B H 0.764699 0.169296 0.519319 0.120 Uiso 1 1 calc R U . . .
S31A S 0.74180(10) 0.23725(7) 0.50153(5) 0.1073(7) Uani 1 1 d . U . . .
O32A O 0.6954(2) 0.2297(2) 0.51072(12) 0.139(2) Uani 1 1 d . U . . .
O33A O 0.7679(2) 0.26754(18) 0.51999(11) 0.130(2) Uani 1 1 d . U . . .
O34A O 0.7434(2) 0.25219(16) 0.47377(10) 0.123(2) Uani 1 1 d . U . . .
C35A C 0.8886(2) 0.0010(2) 0.40830(11) 0.0654(18) Uani 1 1 d . . . . .
H35A H 0.897502 -0.031280 0.406171 0.078 Uiso 1 1 calc R U . . .
H35B H 0.880186 0.012800 0.390454 0.078 Uiso 1 1 calc R U . . .
C36A C 0.8465(2) 0.0036(2) 0.42672(11) 0.0563(17) Uani 1 1 d . . . . .
C37A C 0.8284(2) 0.0441(2) 0.43390(12) 0.0539(16) Uani 1 1 d . . . . .
C38A C 0.8486(2) 0.0893(2) 0.42342(10) 0.0579(17) Uani 1 1 d . . . . .
H38A H 0.844321 0.090020 0.403812 0.070 Uiso 1 1 calc R U . . .
H38B H 0.830298 0.114582 0.430956 0.070 Uiso 1 1 calc R U . . .
O39A O 0.97462(16) -0.03362(16) 0.42845(8) 0.0778(13) Uani 1 1 d . . . . .
C40A C 0.9677(3) 0.0079(3) 0.42722(12) 0.0615(18) Uani 1 1 d . . . . .
N41A N 0.9282(2) 0.02678(18) 0.41815(9) 0.0643(14) Uani 1 1 d . . . . .
C42A C 0.9312(2) 0.0757(2) 0.41512(12) 0.0629(18) Uani 1 1 d . . . . .
C43A C 0.9336(2) 0.0903(2) 0.38542(11) 0.0721(19) Uani 1 1 d . . . . .
H43A H 0.905757 0.080593 0.376222 0.108 Uiso 1 1 calc R U . . .
H43B H 0.960041 0.076016 0.376958 0.108 Uiso 1 1 calc R U . . .
H43C H 0.936405 0.123488 0.384302 0.108 Uiso 1 1 calc R U . . .
N44A N 0.89612(18) 0.09875(16) 0.42893(10) 0.0561(13) Uani 1 1 d . . . . .
C45A C 0.9090(3) 0.1100(2) 0.45451(14) 0.0631(18) Uani 1 1 d . . . . .
O46A O 0.88421(16) 0.12672(14) 0.47224(8) 0.0700(13) Uani 1 1 d . . . . .
C47A C 1.0422(2) 0.0334(2) 0.44022(11) 0.0696(19) Uani 1 1 d . U . . .
H47A H 1.061502 0.058164 0.433028 0.083 Uiso 1 1 calc R U . . .
H47B H 1.051867 0.004691 0.431506 0.083 Uiso 1 1 calc R U . . .
N48A N 0.99608(19) 0.0423(2) 0.43321(9) 0.0659(14) Uani 1 1 d . U . . .
C49A C 0.9759(2) 0.0865(2) 0.43050(12) 0.0604(17) Uani 1 1 d . U . . .
C50A C 1.0061(2) 0.1222(2) 0.41895(11) 0.0689(19) Uani 1 1 d . . . . .
H50A H 1.032521 0.126646 0.430625 0.103 Uiso 1 1 calc R U . . .
H50B H 0.989220 0.150866 0.417414 0.103 Uiso 1 1 calc R U . . .
H50C H 1.016465 0.112597 0.401225 0.103 Uiso 1 1 calc R U . . .
N51A N 0.9552(2) 0.10228(17) 0.45659(10) 0.0672(15) Uani 1 1 d . . . . .
C52A C 0.9801(2) 0.1203(2) 0.47936(12) 0.0694(19) Uani 1 1 d . . . . .
H52A H 0.958432 0.135349 0.491654 0.083 Uiso 1 1 calc R U . . .
H52B H 1.001897 0.143656 0.473028 0.083 Uiso 1 1 calc R U . . .
O53A O 1.08669(16) -0.04027(18) 0.46818(9) 0.0862(15) Uani 1 1 d . . . . .
C54A C 1.0757(2) -0.0055(3) 0.47992(14) 0.0669(19) Uani 1 1 d . . . . .
N55A N 1.05074(19) 0.02941(19) 0.46956(10) 0.0753(16) Uani 1 1 d . . . . .
C56A C 1.0494(2) 0.0691(2) 0.48680(11) 0.0676(19) Uani 1 1 d . . . . .
H56A H 1.068752 0.094366 0.479672 0.081 Uiso 1 1 calc R U . . .
N57A N 1.00517(19) 0.08499(18) 0.49404(10) 0.0666(14) Uani 1 1 d . . . . .
C1B C 0.8154(2) 0.13206(18) 0.34288(11) 0.0523(16) Uani 1 1 d . . . . .
H1B H 0.846562 0.129970 0.334979 0.063 Uiso 1 1 calc R U . . .
C2B C 0.8133(2) 0.15918(19) 0.36811(11) 0.0548(16) Uani 1 1 d . . . . .
C3B C 0.8505(2) 0.1814(2) 0.38053(12) 0.0578(17) Uani 1 1 d . . . . .
H3B H 0.879899 0.180373 0.372621 0.069 Uiso 1 1 calc R U . . .
C4B C 0.8436(3) 0.2051(2) 0.40481(12) 0.0675(19) Uani 1 1 d . . . . .
H4B H 0.868374 0.219154 0.413789 0.081 Uiso 1 1 calc R U . . .
C5B C 0.8004(3) 0.2072(2) 0.41507(12) 0.0640(18) Uani 1 1 d . . . . .
H5B H 0.795426 0.223379 0.431245 0.077 Uiso 1 1 calc R U . . .
C6B C 0.7638(2) 0.1866(2) 0.40254(12) 0.0601(17) Uani 1 1 d . . . . .
H6B H 0.734386 0.188656 0.410279 0.072 Uiso 1 1 calc R U . . .
C7B C 0.7695(2) 0.1634(2) 0.37937(12) 0.0527(16) Uani 1 1 d . . . . .
C8B C 0.7342(2) 0.13703(18) 0.36316(11) 0.0524(16) Uani 1 1 d . . . . .
H8B H 0.702943 0.138559 0.371072 0.063 Uiso 1 1 calc R U . . .
C9B C 0.7362(2) 0.15589(19) 0.33480(11) 0.0514(16) Uani 1 1 d . . . . .
C10B C 0.7006(2) 0.17156(18) 0.31973(12) 0.0550(16) Uani 1 1 d . . . . .
H10B H 0.670792 0.173133 0.327023 0.066 Uiso 1 1 calc R U . . .
C11B C 0.7089(2) 0.18527(19) 0.29328(12) 0.0560(16) Uani 1 1 d . . . . .
H11B H 0.684470 0.195806 0.282523 0.067 Uiso 1 1 calc R U . . .
C12B C 0.7526(2) 0.18354(19) 0.28277(11) 0.0552(16) Uani 1 1 d . . . . .
H12B H 0.757387 0.193858 0.265012 0.066 Uiso 1 1 calc R U . . .
C13B C 0.7897(2) 0.16723(18) 0.29727(11) 0.0532(16) Uani 1 1 d . . . . .
H13B H 0.819474 0.165908 0.289869 0.064 Uiso 1 1 calc R U . . .
C14B C 0.7802(2) 0.15243(19) 0.32426(12) 0.0579(17) Uani 1 1 d . . . . .
C15B C 0.7524(2) 0.0893(2) 0.36159(11) 0.0523(16) Uani 1 1 d . . . . .
C16B C 0.7948(2) 0.0858(2) 0.35056(11) 0.0546(16) Uani 1 1 d . . . . .
O17B O 0.5229(4) 0.1145(3) 0.4164(2) 0.279(6) Uani 1 1 d . U . . .
O18B O 0.5036(3) 0.0588(3) 0.37988(18) 0.215(4) Uani 1 1 d . U . . .
O19B O 0.5416(2) 0.0321(2) 0.42312(15) 0.162(3) Uani 1 1 d . U . . .
S20B S 0.53649(12) 0.07010(14) 0.40427(8) 0.1591(12) Uani 1 1 d . U . . .
C21B C 0.5883(3) 0.0811(3) 0.38815(19) 0.122(3) Uani 1 1 d . U . . .
H21E H 0.584573 0.108374 0.376720 0.146 Uiso 1 1 calc R U . . .
H21F H 0.611551 0.088347 0.401813 0.146 Uiso 1 1 calc R U . . .
C22B C 0.6052(3) 0.0429(3) 0.37142(17) 0.112(3) Uani 1 1 d . . . . .
H22E H 0.606959 0.015219 0.382612 0.134 Uiso 1 1 calc R U . . .
H22F H 0.582780 0.037053 0.357075 0.134 Uiso 1 1 calc R U . . .
C23B C 0.6503(2) 0.0508(2) 0.35906(13) 0.076(2) Uani 1 1 d . . . . .
H23E H 0.649557 0.079464 0.348668 0.092 Uiso 1 1 calc R U . . .
H23F H 0.657312 0.025566 0.346620 0.092 Uiso 1 1 calc R U . . .
O24B O 0.68641(16) 0.05370(13) 0.37982(7) 0.0619(11) Uani 1 1 d . . . . .
C25B C 0.7301(2) 0.0504(2) 0.37027(11) 0.0555(16) Uani 1 1 d . . . . .
C26B C 0.8166(2) 0.0439(2) 0.34827(11) 0.0537(16) Uani 1 1 d . . . . .
O27B O 0.86047(14) 0.03979(12) 0.33849(8) 0.0595(11) Uani 1 1 d . . . . .
C28B C 0.8637(2) 0.0394(2) 0.30890(11) 0.0619(18) Uani 1 1 d . . . . .
H28C H 0.842444 0.016537 0.301470 0.074 Uiso 1 1 calc R U . . .
H28D H 0.855208 0.069661 0.301722 0.074 Uiso 1 1 calc R U . . .
C29B C 0.9100(2) 0.0284(2) 0.30116(13) 0.0707(19) Uani 1 1 d . . . . .
H29C H 0.931224 0.049849 0.309967 0.085 Uiso 1 1 calc R U . B 1
H29D H 0.913245 0.032199 0.281618 0.085 Uiso 1 1 calc R U . B 1
C30B C 0.9224(3) -0.0191(3) 0.30863(16) 0.112(2) Uani 0.595(8) 1 d D U P C 1
H30C H 0.897927 -0.039064 0.301684 0.134 Uiso 0.595(8) 1 calc R U P C 1
H30D H 0.920850 -0.020893 0.328351 0.134 Uiso 0.595(8) 1 calc R U P C 1
S31B S 0.9755(2) -0.0444(2) 0.29885(14) 0.1105(14) Uani 0.595(8) 1 d D U P C 1
O32B O 1.0092(4) -0.0078(5) 0.3033(3) 0.110(3) Uani 0.595(8) 1 d D U P C 1
O33B O 0.9659(3) -0.0599(4) 0.2715(2) 0.123(4) Uani 0.595(8) 1 d D U P C 1
O34B O 0.9843(3) -0.0861(3) 0.3170(2) 0.132(4) Uani 0.595(8) 1 d D U P C 1
C30E C 0.9224(3) -0.0191(3) 0.30863(16) 0.112(2) Uani 0.405(8) 1 d D U P C 2
H30E H 0.898488 -0.040512 0.302550 0.134 Uiso 0.405(8) 1 calc R U P C 2
H30F H 0.925284 -0.021769 0.328262 0.134 Uiso 0.405(8) 1 calc R U P C 2
S31E S 0.9766(3) -0.0326(4) 0.2926(2) 0.1105(14) Uani 0.405(8) 1 d D U P C 2
O32E O 1.0103(6) -0.0147(7) 0.3119(4) 0.110(3) Uani 0.405(8) 1 d D U P C 2
O33E O 0.9767(4) -0.0129(5) 0.2654(2) 0.118(4) Uani 0.405(8) 1 d D U P C 2
O34E O 0.9782(5) -0.0852(4) 0.2912(4) 0.119(4) Uani 0.405(8) 1 d D U P C 2
C35B C 0.7265(2) -0.03328(19) 0.38051(11) 0.0628(18) Uani 1 1 d . U . . .
H35C H 0.742743 -0.042634 0.396931 0.075 Uiso 1 1 calc R U . . .
H35D H 0.695688 -0.023077 0.385908 0.075 Uiso 1 1 calc R U . . .
C36B C 0.7513(2) 0.0069(2) 0.36861(11) 0.0553(16) Uani 1 1 d . U . . .
C37B C 0.7954(2) 0.00396(19) 0.35763(11) 0.0529(16) Uani 1 1 d . U . . .
C38B C 0.8190(2) -0.0422(2) 0.35614(12) 0.0658(18) Uani 1 1 d . U . . .
H38C H 0.848377 -0.037684 0.346785 0.079 Uiso 1 1 calc R U . . .
H38D H 0.826281 -0.051600 0.374631 0.079 Uiso 1 1 calc R U . . .
O39B O 0.64426(18) -0.06997(15) 0.35687(8) 0.0703(13) Uani 1 1 d . . . . .
C40B C 0.6813(3) -0.0864(2) 0.35344(13) 0.0625(19) Uani 1 1 d . . . . .
N41B N 0.7215(2) -0.07319(18) 0.36343(9) 0.0620(14) Uani 1 1 d . . . . .
C42B C 0.7587(3) -0.1026(2) 0.35708(13) 0.074(2) Uani 1 1 d . . . . .
C43B C 0.7768(2) -0.1275(2) 0.38271(12) 0.081(2) Uani 1 1 d . . . . .
H43D H 0.785960 -0.104886 0.396041 0.121 Uiso 1 1 calc R U . . .
H43E H 0.803126 -0.146443 0.377992 0.121 Uiso 1 1 calc R U . . .
H43F H 0.752697 -0.146838 0.390095 0.121 Uiso 1 1 calc R U . . .
N44B N 0.79606(18) -0.07949(16) 0.34346(10) 0.0619(14) Uani 1 1 d . . . . .
C45B C 0.7922(3) -0.0842(2) 0.31622(13) 0.0653(19) Uani 1 1 d . . . . .
O46B O 0.81604(15) -0.06442(14) 0.30003(8) 0.0677(12) Uani 1 1 d . . . . .
C47B C 0.6545(3) -0.1531(2) 0.32778(12) 0.082(2) Uani 1 1 d . . . . .
H47C H 0.625767 -0.145401 0.337099 0.098 Uiso 1 1 calc R U . . .
H47D H 0.660778 -0.185745 0.330894 0.098 Uiso 1 1 calc R U . . .
N48B N 0.6907(2) -0.12670(18) 0.33903(10) 0.0667(15) Uani 1 1 d . . . . .
C49B C 0.7394(3) -0.13508(19) 0.33527(12) 0.0613(17) Uani 1 1 d . . . . .
C50B C 0.7522(3) -0.1869(2) 0.33759(13) 0.088(2) Uani 1 1 d . . . . .
H50D H 0.740609 -0.199072 0.354486 0.133 Uiso 1 1 calc R U . . .
H50E H 0.785412 -0.190285 0.337045 0.133 Uiso 1 1 calc R U . . .
H50F H 0.738631 -0.203695 0.322672 0.133 Uiso 1 1 calc R U . . .
N51B N 0.7592(2) -0.11432(18) 0.31105(10) 0.0695(15) Uani 1 1 d . . . . .
C52B C 0.7579(2) -0.1372(2) 0.28487(13) 0.0724(19) Uani 1 1 d . . . . .
H52C H 0.781164 -0.123124 0.273184 0.087 Uiso 1 1 calc R U . . .
H52D H 0.766351 -0.169513 0.287370 0.087 Uiso 1 1 calc R U . . .
O53B O 0.57315(18) -0.12042(15) 0.30211(9) 0.0799(14) Uani 1 1 d . . . . .
C54B C 0.6061(3) -0.1353(3) 0.28874(16) 0.078(2) Uani 1 1 d . . . . .
N55B N 0.6485(2) -0.14548(19) 0.29914(12) 0.0765(17) Uani 1 1 d . . . . .
C56B C 0.6763(3) -0.1655(2) 0.27861(14) 0.075(2) Uani 1 1 d . . . . .
H56B H 0.686786 -0.196896 0.283255 0.090 Uiso 1 1 calc R U . . .
N57B N 0.7140(2) -0.13528(17) 0.27124(9) 0.0659(15) Uani 1 1 d . . . . .
C1C C 0.7371(2) 0.1131(2) 0.17458(11) 0.0565(16) Uani 1 1 d . . . . .
H1C H 0.746863 0.108886 0.155610 0.068 Uiso 1 1 calc R U . . .
C2C C 0.72570(19) 0.1615(2) 0.18083(12) 0.0556(16) Uani 1 1 d . . . . .
C3C C 0.72897(18) 0.1998(3) 0.16467(12) 0.0611(18) Uani 1 1 d . . . . .
H3C H 0.738043 0.196500 0.146569 0.073 Uiso 1 1 calc R U . . .
C4C C 0.71897(19) 0.2435(2) 0.17483(13) 0.0588(17) Uani 1 1 d . . . . .
H4C H 0.722588 0.269739 0.163973 0.071 Uiso 1 1 calc R U . . .
C5C C 0.7040(2) 0.2473(2) 0.20051(14) 0.0700(19) Uani 1 1 d . . . . .
H5C H 0.695972 0.276521 0.207129 0.084 Uiso 1 1 calc R U . . .
C6C C 0.70016(19) 0.2095(2) 0.21743(12) 0.0591(17) Uani 1 1 d . . . . .
H6C H 0.690533 0.213619 0.235378 0.071 Uiso 1 1 calc R U . . .
C7C C 0.7101(2) 0.1669(2) 0.20836(11) 0.0577(17) Uani 1 1 d . . . . .
C8C C 0.7107(2) 0.1224(2) 0.22353(12) 0.0576(17) Uani 1 1 d . . . . .
H8C H 0.700249 0.125768 0.242431 0.069 Uiso 1 1 calc R U . . .
C9C C 0.7580(2) 0.1043(2) 0.22147(12) 0.0568(16) Uani 1 1 d . . . . .
C10C C 0.7872(2) 0.0931(2) 0.24218(12) 0.0612(17) Uani 1 1 d . . . . .
H10C H 0.777742 0.096424 0.260213 0.073 Uiso 1 1 calc R U . . .
C11C C 0.8318(2) 0.07663(19) 0.23607(12) 0.0591(17) Uani 1 1 d . . . . .
H11C H 0.852462 0.069594 0.250071 0.071 Uiso 1 1 calc R U . . .
C12C C 0.8447(2) 0.0710(2) 0.21017(14) 0.0683(19) Uani 1 1 d . . . . .
H12C H 0.874164 0.059599 0.206230 0.082 Uiso 1 1 calc R U . . .
C13C C 0.8149(2) 0.0818(2) 0.18929(12) 0.0620(17) Uani 1 1 d . . . . .
H13C H 0.824312 0.077192 0.171342 0.074 Uiso 1 1 calc R U . . .
C14C C 0.7735(2) 0.0986(2) 0.19428(12) 0.0573(17) Uani 1 1 d . . . . .
C15C C 0.6956(2) 0.0832(2) 0.18196(12) 0.0573(17) Uani 1 1 d . . . . .
C16C C 0.6815(2) 0.0902(2) 0.20773(11) 0.0531(16) Uani 1 1 d . . . . .
O17C O 0.73202(17) 0.0788(2) 0.05290(10) 0.1084(17) Uani 1 1 d . U . . .
O18C O 0.77759(17) 0.0102(2) 0.05296(8) 0.134(2) Uani 1 1 d . U . . .
O19C O 0.70131(18) 0.0047(2) 0.03605(9) 0.1170(19) Uani 1 1 d . U . . .
S20C S 0.73362(8) 0.02699(10) 0.05453(4) 0.0965(7) Uani 1 1 d . U . . .
C21C C 0.7133(2) 0.0110(3) 0.08676(12) 0.097(2) Uani 1 1 d . U . . .
H21G H 0.683098 0.024949 0.090001 0.116 Uiso 1 1 calc R U . . .
H21H H 0.709825 -0.022532 0.087687 0.116 Uiso 1 1 calc R U . . .
C22C C 0.7484(2) 0.0276(3) 0.10884(12) 0.101(3) Uani 1 1 d . U . . .
H22G H 0.777099 0.010194 0.107169 0.121 Uiso 1 1 calc R U . . .
H22H H 0.755360 0.060235 0.106093 0.121 Uiso 1 1 calc R U . . .
C23C C 0.7284(2) 0.0207(2) 0.13666(12) 0.080(2) Uani 1 1 d . U . . .
H23G H 0.721080 -0.011870 0.139532 0.096 Uiso 1 1 calc R U . . .
H23H H 0.750636 0.030251 0.150422 0.096 Uiso 1 1 calc R U . . .
O24C O 0.68797(14) 0.04767(14) 0.13849(7) 0.0659(12) Uani 1 1 d . U . . .
C25C C 0.6736(2) 0.0527(2) 0.16566(12) 0.0580(17) Uani 1 1 d . . . . .
C26C C 0.6424(2) 0.0672(2) 0.21658(12) 0.0575(17) Uani 1 1 d . . . . .
O27C O 0.62753(13) 0.07354(13) 0.24278(7) 0.0584(11) Uani 1 1 d . . . . .
C28C C 0.6019(2) 0.1146(2) 0.24634(12) 0.0688(18) Uani 1 1 d . . . . .
H28E H 0.573058 0.113400 0.236137 0.083 Uiso 1 1 calc R U . . .
H28F H 0.619646 0.141415 0.240473 0.083 Uiso 1 1 calc R U . . .
C29C C 0.5923(3) 0.1165(3) 0.27751(14) 0.094(2) Uani 1 1 d . . . . .
H29E H 0.621843 0.118445 0.286952 0.113 Uiso 1 1 calc R U . D 1
H29F H 0.575234 0.144793 0.281445 0.113 Uiso 1 1 calc R U . D 1
C30C C 0.5661(3) 0.0770(3) 0.28864(17) 0.132(2) Uani 0.804(4) 1 d D U P E 1
H30G H 0.573657 0.074065 0.307831 0.158 Uiso 0.804(4) 1 calc R U P E 1
H30H H 0.576809 0.048907 0.279661 0.158 Uiso 0.804(4) 1 calc R U P E 1
S31C S 0.50775(12) 0.07963(13) 0.28558(8) 0.1272(13) Uani 0.804(4) 1 d D U P E
1
O32C O 0.4873(3) 0.0419(3) 0.29910(17) 0.149(3) Uani 0.804(4) 1 d D U P E 1
O33C O 0.4926(3) 0.1240(4) 0.3001(2) 0.147(3) Uani 0.804(4) 1 d D U P E 1
O34C O 0.5001(3) 0.0780(3) 0.25691(17) 0.156(3) Uani 0.804(4) 1 d D U P E 1
C30F C 0.5661(3) 0.0770(3) 0.28864(17) 0.132(2) Uani 0.196(4) 1 d D U P E 2
H30I H 0.587125 0.057793 0.299250 0.158 Uiso 0.196(4) 1 calc R U P E 2
H30J H 0.554729 0.058251 0.273621 0.158 Uiso 0.196(4) 1 calc R U P E 2
S31F S 0.5206(5) 0.0922(5) 0.3085(3) 0.141(3) Uani 0.196(4) 1 d D U P E 2
O32F O 0.5387(10) 0.1209(9) 0.3293(5) 0.159(7) Uani 0.196(4) 1 d D U P E 2
O33F O 0.4887(11) 0.1202(13) 0.2899(7) 0.134(7) Uani 0.196(4) 1 d D U P E 2
O34F O 0.5038(10) 0.0484(8) 0.3175(6) 0.156(3) Uani 0.196(4) 1 d D U P E 2
C35C C 0.6156(2) -0.0072(2) 0.15695(12) 0.0705(19) Uani 1 1 d . . . . .
H35E H 0.584924 0.003269 0.151585 0.085 Uiso 1 1 calc R U . . .
H35F H 0.634175 -0.009884 0.140525 0.085 Uiso 1 1 calc R U . . .
C36C C 0.6363(2) 0.0279(2) 0.17428(12) 0.0586(17) Uani 1 1 d . . . . .
C37C C 0.6187(2) 0.0369(2) 0.19963(12) 0.0556(16) Uani 1 1 d . . . . .
C38C C 0.5747(2) 0.0171(2) 0.20862(12) 0.0691(19) Uani 1 1 d . U . . .
H38E H 0.550487 0.027860 0.196417 0.083 Uiso 1 1 calc R U . . .
H38F H 0.567813 0.029279 0.226600 0.083 Uiso 1 1 calc R U . . .
O39C O 0.68694(18) -0.07085(15) 0.16972(8) 0.0727(13) Uani 1 1 d . U . . .
C40C C 0.6474(3) -0.0763(3) 0.17707(13) 0.0674(19) Uani 1 1 d . U . . .
N41C N 0.6113(2) -0.05262(19) 0.16891(10) 0.0681(15) Uani 1 1 d . U . . .
C42C C 0.5715(3) -0.0620(2) 0.18621(14) 0.080(2) Uani 1 1 d . U . . .
C43C C 0.5263(2) -0.0581(2) 0.17270(12) 0.087(2) Uani 1 1 d . U . . .
H43G H 0.519284 -0.025885 0.169574 0.130 Uiso 1 1 calc R U . . .
H43H H 0.502735 -0.071546 0.184061 0.130 Uiso 1 1 calc R U . . .
H43I H 0.527305 -0.074215 0.155586 0.130 Uiso 1 1 calc R U . . .
N44C N 0.57267(19) -0.03333(18) 0.20984(10) 0.0686(15) Uani 1 1 d . U . . .
C45C C 0.5696(2) -0.0577(3) 0.23255(16) 0.0675(19) Uani 1 1 d . . . . .
O46C O 0.56424(15) -0.04253(15) 0.25605(9) 0.0802(14) Uani 1 1 d . . . . .
C47C C 0.6640(3) -0.1428(2) 0.20557(12) 0.076(2) Uani 1 1 d . . . . .
H47E H 0.693464 -0.140964 0.196024 0.092 Uiso 1 1 calc R U . . .
H47F H 0.650482 -0.172956 0.201583 0.092 Uiso 1 1 calc R U . . .
N48C N 0.6346(2) -0.10845(19) 0.19555(10) 0.0683(15) Uani 1 1 d . U . . .
C49C C 0.5848(3) -0.1091(2) 0.19773(12) 0.076(2) Uani 1 1 d . U . . .
C50C C 0.5640(3) -0.1507(2) 0.18466(14) 0.098(2) Uani 1 1 d . U . . .
H50G H 0.568063 -0.148834 0.165270 0.147 Uiso 1 1 calc R U . . .
H50H H 0.531436 -0.152054 0.188850 0.147 Uiso 1 1 calc R U . . .
H50I H 0.579051 -0.178189 0.191405 0.147 Uiso 1 1 calc R U . . .
N51C N 0.56953(17) -0.1027(2) 0.22689(10) 0.0706(15) Uani 1 1 d . U . . .
C52C C 0.5653(2) -0.1385(2) 0.24625(13) 0.079(2) Uani 1 1 d . . . . .
H52E H 0.538777 -0.132170 0.257861 0.095 Uiso 1 1 calc R U . . .
H52F H 0.559581 -0.167631 0.236895 0.095 Uiso 1 1 calc R U . . .
O53C O 0.74382(17) -0.10721(16) 0.23135(9) 0.0790(14) Uani 1 1 d . . . . .
C54C C 0.7141(3) -0.1262(2) 0.24360(14) 0.071(2) Uani 1 1 d . . . . .
N55C N 0.6726(2) -0.13982(18) 0.23439(10) 0.0690(15) Uani 1 1 d . . . . .
C56C C 0.6459(3) -0.1645(2) 0.25375(14) 0.077(2) Uani 1 1 d . . . . .
H56C H 0.639593 -0.196121 0.247341 0.093 Uiso 1 1 calc R U . . .
N57C N 0.6051(2) -0.1431(2) 0.26247(11) 0.0776(17) Uani 1 1 d . . . . .
F1D F 0.71494(13) -0.01423(13) 0.30907(7) 0.0888(12) Uani 1 1 d . U . . .
F3D F 0.74818(15) 0.00603(15) 0.27299(8) 0.1006(13) Uani 1 1 d . U . . .
F2D F 0.70004(13) 0.05069(14) 0.29137(7) 0.0902(12) Uani 1 1 d . U . . .
C1D C 0.7079(3) 0.0082(2) 0.28563(15) 0.0701(18) Uani 1 1 d . U . . .
C2D C 0.6713(3) -0.0132(2) 0.26905(15) 0.0671(18) Uani 1 1 d . U . . .
O1D O 0.63471(16) -0.01738(17) 0.28418(8) 0.0798(13) Uani 1 1 d . U . . .
H1D H 0.614269 -0.031088 0.275634 0.120 Uiso 1 1 calc R U . . .
O2D O 0.67640(16) -0.02408(14) 0.24647(9) 0.0810(14) Uani 1 1 d . U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Na Na 0.0362 0.0249 '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
C15A C1A C2A 102.2(5) . .
C15A C1A C14A 103.2(5) . .
C2A C1A C14A 101.2(6) . .
C15A C1A H1A 116.0 . .
C2A C1A H1A 116.0 . .
C14A C1A H1A 116.0 . .
C7A C2A C3A 123.0(8) . .
C7A C2A C1A 115.1(7) . .
C3A C2A C1A 121.9(8) . .
C4A C3A C2A 118.1(9) . .
C4A C3A H3A 120.9 . .
C2A C3A H3A 120.9 . .
C3A C4A C5A 120.1(10) . .
C3A C4A H4A 119.9 . .
C5A C4A H4A 119.9 . .
C4A C5A C6A 123.8(9) . .
C4A C5A H5A 118.1 . .
C6A C5A H5A 118.1 . .
C5A C6A C7A 113.3(8) . .
C5A C6A H6A 123.4 . .
C7A C6A H6A 123.4 . .
C2A C7A C6A 121.6(8) . .
C2A C7A C8A 116.8(7) . .
C6A C7A C8A 121.4(8) . .
C9A C8A C16A 105.2(5) . .
C9A C8A C7A 105.0(5) . .
C16A C8A C7A 102.1(6) . .
C9A C8A H8A 114.4 . .
C16A C8A H8A 114.4 . .
C7A C8A H8A 114.4 . .
C10A C9A C14A 118.3(7) . .
C10A C9A C8A 127.3(7) . .
C14A C9A C8A 114.4(7) . .
C9A C10A C11A 122.6(8) . .
C9A C10A H10A 118.7 . .
C11A C10A H10A 118.7 . .
C10A C11A C12A 118.5(7) . .
C10A C11A H11A 120.8 . .
C12A C11A H11A 120.8 . .
C11A C12A C13A 120.4(7) . .
C11A C12A H12A 119.8 . .
C13A C12A H12A 119.8 . .
C14A C13A C12A 118.5(7) . .
C14A C13A H13A 120.7 . .
C12A C13A H13A 120.7 . .
C13A C14A C9A 121.6(7) . .
C13A C14A C1A 124.6(7) . .
C9A C14A C1A 113.8(6) . .
C16A C15A C25A 118.5(7) . .
C16A C15A C1A 118.9(7) . .
C25A C15A C1A 122.6(7) . .
C15A C16A C26A 120.6(7) . .
C15A C16A C8A 112.3(7) . .
C26A C16A C8A 126.8(7) . .
O18A S20A O17A 115.0(5) . .
O18A S20A O19A 109.5(6) . .
O17A S20A O19A 112.5(5) . .
O18A S20A C21A 104.3(4) . .
O17A S20A C21A 109.5(4) . .
O19A S20A C21A 105.3(5) . .
C22A C21A S20A 110.5(6) . .
C22A C21A H21A 109.5 . .
S20A C21A H21A 109.5 . .
C22A C21A H21B 109.5 . .
S20A C21A H21B 109.5 . .
H21A C21A H21B 108.1 . .
C23A C22A C21A 109.6(7) . .
C23A C22A H22A 109.7 . .
C21A C22A H22A 109.7 . .
C23A C22A H22B 109.7 . .
C21A C22A H22B 109.7 . .
H22A C22A H22B 108.2 . .
O24A C23A C22A 103.1(6) . .
O24A C23A H23A 111.2 . .
C22A C23A H23A 111.2 . .
O24A C23A H23B 111.2 . .
C22A C23A H23B 111.2 . .
H23A C23A H23B 109.1 . .
C25A O24A C23A 114.5(4) . .
C25A O24A C23D 114.5(4) . .
C36A C25A O24A 121.3(7) . .
C36A C25A C15A 120.7(6) . .
O24A C25A C15A 117.2(6) . .
C16A C26A C37A 120.6(6) . .
C16A C26A O27A 118.7(7) . .
C37A C26A O27A 120.5(6) . .
C26A O27A C28A 114.2(5) . .
O27A C28A C29A 105.4(5) . .
O27A C28A H28A 110.7 . .
C29A C28A H28A 110.7 . .
O27A C28A H28B 110.7 . .
C29A C28A H28B 110.7 . .
H28A C28A H28B 108.8 . .
C30A C29A C28A 113.3(6) . .
C30A C29A H29A 108.9 . .
C28A C29A H29A 108.9 . .
C30A C29A H29B 108.9 . .
C28A C29A H29B 108.9 . .
H29A C29A H29B 107.7 . .
C29A C30A S31A 113.5(6) . .
C29A C30A H30A 108.9 . .
S31A C30A H30A 108.9 . .
C29A C30A H30B 108.9 . .
S31A C30A H30B 108.9 . .
H30A C30A H30B 107.7 . .
O32A S31A O34A 112.1(4) . .
O32A S31A O33A 112.1(4) . .
O34A S31A O33A 113.2(4) . .
O32A S31A C30A 106.6(4) . .
O34A S31A C30A 104.8(3) . .
O33A S31A C30A 107.3(4) . .
N41A C35A C36A 114.0(5) . .
N41A C35A H35A 108.7 . .
C36A C35A H35A 108.7 . .
N41A C35A H35B 108.7 . .
C36A C35A H35B 108.7 . .
H35A C35A H35B 107.6 . .
C37A C36A C25A 120.1(6) . .
C37A C36A C35A 121.0(6) . .
C25A C36A C35A 118.9(6) . .
C36A C37A C26A 119.4(6) . .
C36A C37A C38A 121.0(6) . .
C26A C37A C38A 119.3(6) . .
N44A C38A C37A 117.9(5) . .
N44A C38A H38A 107.8 . .
C37A C38A H38A 107.8 . .
N44A C38A H38B 107.8 . .
C37A C38A H38B 107.8 . .
H38A C38A H38B 107.2 . .
O39A C40A N48A 128.9(7) . .
O39A C40A N41A 123.8(7) . .
N48A C40A N41A 107.2(6) . .
C40A N41A C42A 112.8(6) . .
C40A N41A C35A 125.1(6) . .
C42A N41A C35A 121.5(5) . .
N44A C42A N41A 112.3(5) . .
N44A C42A C43A 111.8(5) . .
N41A C42A C43A 112.2(5) . .
N44A C42A C49A 106.0(5) . .
N41A C42A C49A 101.6(5) . .
C43A C42A C49A 112.4(5) . .
C42A C43A H43A 109.5 . .
C42A C43A H43B 109.5 . .
H43A C43A H43B 109.5 . .
C42A C43A H43C 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
C45A N44A C42A 111.8(6) . .
C45A N44A C38A 119.2(6) . .
C42A N44A C38A 121.1(5) . .
O46A C45A N44A 126.6(7) . .
O46A C45A N51A 125.8(6) . .
N44A C45A N51A 107.5(7) . .
N48A C47A N55A 114.5(5) . .
N48A C47A H47A 108.6 . .
N55A C47A H47A 108.6 . .
N48A C47A H47B 108.6 . .
N55A C47A H47B 108.6 . .
H47A C47A H47B 107.6 . .
C40A N48A C47A 120.5(6) . .
C40A N48A C49A 113.8(6) . .
C47A N48A C49A 125.7(6) . .
N48A C49A C50A 115.3(6) . .
N48A C49A N51A 111.2(5) . .
C50A C49A N51A 111.0(5) . .
N48A C49A C42A 102.3(5) . .
C50A C49A C42A 116.9(5) . .
N51A C49A C42A 98.7(5) . .
C49A C50A H50A 109.5 . .
C49A C50A H50B 109.5 . .
H50A C50A H50B 109.5 . .
C49A C50A H50C 109.5 . .
H50A C50A H50C 109.5 . .
H50B C50A H50C 109.5 . .
C45A N51A C52A 119.6(6) . .
C45A N51A C49A 112.4(5) . .
C52A N51A C49A 125.9(6) . .
N51A C52A N57A 112.8(5) . .
N51A C52A H52A 109.0 . .
N57A C52A H52A 109.0 . .
N51A C52A H52B 109.0 . .
N57A C52A H52B 109.0 . .
H52A C52A H52B 107.8 . .
O53A C54A N55A 126.0(6) . .
O53A C54A N57A 126.6(7) . 7_646
N55A C54A N57A 107.4(7) . 7_646
C54A N55A C56A 113.1(5) . .
C54A N55A C47A 121.5(6) . .
C56A N55A C47A 121.2(5) . .
N57A C56A N55A 116.0(6) . .
N57A C56A C56A 104.2(6) . 7_646
N55A C56A C56A 101.2(6) . 7_646
N57A C56A H56A 111.5 . .
N55A C56A H56A 111.5 . .
C56A C56A H56A 111.5 7_646 .
C54A N57A C56A 112.6(6) 7_646 .
C54A N57A C52A 120.3(6) 7_646 .
C56A N57A C52A 124.0(5) . .
C2B C1B C14B 106.4(5) . .
C2B C1B C16B 104.1(5) . .
C14B C1B C16B 103.7(5) . .
C2B C1B H1B 113.9 . .
C14B C1B H1B 113.9 . .
C16B C1B H1B 113.9 . .
C7B C2B C3B 119.2(6) . .
C7B C2B C1B 115.0(6) . .
C3B C2B C1B 125.7(6) . .
C2B C3B C4B 119.5(6) . .
C2B C3B H3B 120.3 . .
C4B C3B H3B 120.3 . .
C5B C4B C3B 118.5(6) . .
C5B C4B H4B 120.7 . .
C3B C4B H4B 120.7 . .
C4B C5B C6B 121.9(6) . .
C4B C5B H5B 119.1 . .
C6B C5B H5B 119.1 . .
C7B C6B C5B 120.9(7) . .
C7B C6B H6B 119.6 . .
C5B C6B H6B 119.6 . .
C6B C7B C2B 119.9(6) . .
C6B C7B C8B 128.7(6) . .
C2B C7B C8B 111.2(5) . .
C15B C8B C9B 106.0(5) . .
C15B C8B C7B 105.0(5) . .
C9B C8B C7B 106.5(4) . .
C15B C8B H8B 112.9 . .
C9B C8B H8B 112.9 . .
C7B C8B H8B 112.9 . .
C10B C9B C14B 121.4(5) . .
C10B C9B C8B 127.2(6) . .
C14B C9B C8B 111.2(5) . .
C9B C10B C11B 118.9(6) . .
C9B C10B H10B 120.6 . .
C11B C10B H10B 120.6 . .
C12B C11B C10B 120.5(6) . .
C12B C11B H11B 119.7 . .
C10B C11B H11B 119.7 . .
C11B C12B C13B 122.5(6) . .
C11B C12B H12B 118.7 . .
C13B C12B H12B 118.7 . .
C12B C13B C14B 116.0(6) . .
C12B C13B H13B 122.0 . .
C14B C13B H13B 122.0 . .
C9B C14B C13B 120.6(6) . .
C9B C14B C1B 115.2(5) . .
C13B C14B C1B 124.3(6) . .
C16B C15B C25B 119.7(6) . .
C16B C15B C8B 114.6(6) . .
C25B C15B C8B 125.7(6) . .
C15B C16B C26B 121.3(6) . .
C15B C16B C1B 113.1(6) . .
C26B C16B C1B 125.5(6) . .
O19B S20B O17B 115.4(6) . .
O19B S20B O18B 113.4(5) . .
O17B S20B O18B 109.4(6) . .
O19B S20B C21B 110.4(5) . .
O17B S20B C21B 105.0(5) . .
O18B S20B C21B 102.2(4) . .
C22B C21B S20B 114.3(7) . .
C22B C21B H21E 108.7 . .
S20B C21B H21E 108.7 . .
C22B C21B H21F 108.7 . .
S20B C21B H21F 108.7 . .
H21E C21B H21F 107.6 . .
C23B C22B C21B 114.7(8) . .
C23B C22B H22E 108.6 . .
C21B C22B H22E 108.6 . .
C23B C22B H22F 108.6 . .
C21B C22B H22F 108.6 . .
H22E C22B H22F 107.6 . .
C22B C23B O24B 110.8(6) . .
C22B C23B H23E 109.5 . .
O24B C23B H23E 109.5 . .
C22B C23B H23F 109.5 . .
O24B C23B H23F 109.5 . .
H23E C23B H23F 108.1 . .
C25B O24B C23B 114.8(4) . .
O24B C25B C15B 119.6(6) . .
O24B C25B C36B 119.4(6) . .
C15B C25B C36B 121.0(6) . .
O27B C26B C16B 122.4(6) . .
O27B C26B C37B 117.1(6) . .
C16B C26B C37B 120.4(6) . .
C26B O27B C28B 114.4(4) . .
C29B C28B O27B 109.2(5) . .
C29B C28B H28C 109.8 . .
O27B C28B H28C 109.8 . .
C29B C28B H28D 109.8 . .
O27B C28B H28D 109.8 . .
H28C C28B H28D 108.3 . .
C28B C29B C30E 111.8(6) . .
C28B C29B C30B 111.8(6) . .
C28B C29B H29C 109.3 . .
C30B C29B H29C 109.3 . .
C28B C29B H29D 109.3 . .
C30B C29B H29D 109.3 . .
H29C C29B H29D 107.9 . .
C29B C30B S31B 122.1(6) . .
C29B C30B H30C 106.8 . .
S31B C30B H30C 106.8 . .
C29B C30B H30D 106.8 . .
S31B C30B H30D 106.8 . .
H30C C30B H30D 106.7 . .
O33B S31B O32B 119.6(9) . .
O33B S31B O34B 109.6(7) . .
O32B S31B O34B 112.0(8) . .
O33B S31B C30B 102.4(6) . .
O32B S31B C30B 103.9(7) . .
O34B S31B C30B 108.2(6) . .
N41B C35B C36B 116.4(5) . .
N41B C35B H35C 108.2 . .
C36B C35B H35C 108.2 . .
N41B C35B H35D 108.2 . .
C36B C35B H35D 108.2 . .
H35C C35B H35D 107.3 . .
C37B C36B C25B 118.6(6) . .
C37B C36B C35B 123.4(6) . .
C25B C36B C35B 117.9(6) . .
C26B C37B C36B 119.0(6) . .
C26B C37B C38B 121.6(6) . .
C36B C37B C38B 119.4(5) . .
N44B C38B C37B 119.2(5) . .
N44B C38B H38C 107.5 . .
C37B C38B H38C 107.5 . .
N44B C38B H38D 107.5 . .
C37B C38B H38D 107.5 . .
H38C C38B H38D 107.0 . .
O39B C40B N41B 129.0(7) . .
O39B C40B N48B 125.8(7) . .
N41B C40B N48B 105.1(7) . .
C40B N41B C42B 114.6(6) . .
C40B N41B C35B 122.6(6) . .
C42B N41B C35B 122.7(6) . .
N41B C42B N44B 113.4(6) . .
N41B C42B C49B 104.4(6) . .
N44B C42B C49B 103.3(5) . .
N41B C42B C43B 111.0(6) . .
N44B C42B C43B 110.2(6) . .
C49B C42B C43B 114.3(5) . .
C42B C43B H43D 109.5 . .
C42B C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C42B C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
C45B N44B C38B 123.6(5) . .
C45B N44B C42B 110.8(5) . .
C38B N44B C42B 120.1(5) . .
O46B C45B N51B 127.0(6) . .
O46B C45B N44B 124.4(6) . .
N51B C45B N44B 108.5(6) . .
N48B C47B N55B 113.2(5) . .
N48B C47B H47C 108.9 . .
N55B C47B H47C 108.9 . .
N48B C47B H47D 108.9 . .
N55B C47B H47D 108.9 . .
H47C C47B H47D 107.7 . .
C40B N48B C47B 120.7(7) . .
C40B N48B C49B 113.4(6) . .
C47B N48B C49B 125.8(6) . .
N48B C49B N51B 114.9(5) . .
N48B C49B C42B 99.4(5) . .
N51B C49B C42B 100.4(5) . .
N48B C49B C50B 112.7(5) . .
N51B C49B C50B 111.5(5) . .
C42B C49B C50B 117.0(5) . .
C49B C50B H50D 109.5 . .
C49B C50B H50E 109.5 . .
H50D C50B H50E 109.5 . .
C49B C50B H50F 109.5 . .
H50D C50B H50F 109.5 . .
H50E C50B H50F 109.5 . .
C45B N51B C52B 119.6(6) . .
C45B N51B C49B 113.5(5) . .
C52B N51B C49B 122.1(5) . .
N57B C52B N51B 115.0(5) . .
N57B C52B H52C 108.5 . .
N51B C52B H52C 108.5 . .
N57B C52B H52D 108.5 . .
N51B C52B H52D 108.5 . .
H52C C52B H52D 107.5 . .
O53B C54B N57C 124.5(9) . .
O53B C54B N55B 124.6(7) . .
N57C C54B N55B 110.9(7) . .
C54B N55B C56B 109.3(6) . .
C54B N55B C47B 120.8(7) . .
C56B N55B C47B 124.7(6) . .
N55B C56B N57B 111.3(5) . .
N55B C56B C56C 104.0(6) . .
N57B C56B C56C 102.9(5) . .
N55B C56B H56B 112.6 . .
N57B C56B H56B 112.6 . .
C56C C56B H56B 112.6 . .
C54C N57B C52B 117.7(6) . .
C54C N57B C56B 111.4(6) . .
C52B N57B C56B 121.7(5) . .
C2C C1C C14C 106.9(5) . .
C2C C1C C15C 108.3(5) . .
C14C C1C C15C 103.8(5) . .
C2C C1C H1C 112.4 . .
C14C C1C H1C 112.4 . .
C15C C1C H1C 112.4 . .
C3C C2C C7C 119.0(6) . .
C3C C2C C1C 129.2(6) . .
C7C C2C C1C 111.8(6) . .
C2C C3C C4C 120.8(6) . .
C2C C3C H3C 119.6 . .
C4C C3C H3C 119.6 . .
C5C C4C C3C 118.8(6) . .
C5C C4C H4C 120.6 . .
C3C C4C H4C 120.6 . .
C4C C5C C6C 122.1(6) . .
C4C C5C H5C 119.0 . .
C6C C5C H5C 119.0 . .
C7C C6C C5C 120.5(6) . .
C7C C6C H6C 119.7 . .
C5C C6C H6C 119.7 . .
C6C C7C C2C 118.7(6) . .
C6C C7C C8C 128.9(5) . .
C2C C7C C8C 112.2(6) . .
C9C C8C C16C 105.7(5) . .
C9C C8C C7C 106.5(5) . .
C16C C8C C7C 105.8(5) . .
C9C C8C H8C 112.7 . .
C16C C8C H8C 112.7 . .
C7C C8C H8C 112.7 . .
C10C C9C C14C 119.0(6) . .
C10C C9C C8C 127.5(6) . .
C14C C9C C8C 113.5(5) . .
C9C C10C C11C 119.1(5) . .
C9C C10C H10C 120.4 . .
C11C C10C H10C 120.4 . .
C12C C11C C10C 120.0(6) . .
C12C C11C H11C 120.0 . .
C10C C11C H11C 120.0 . .
C11C C12C C13C 120.8(6) . .
C11C C12C H12C 119.6 . .
C13C C12C H12C 119.6 . .
C14C C13C C12C 120.8(6) . .
C14C C13C H13C 119.6 . .
C12C C13C H13C 119.6 . .
C13C C14C C9C 120.3(6) . .
C13C C14C C1C 128.6(6) . .
C9C C14C C1C 111.1(5) . .
C16C C15C C25C 121.0(6) . .
C16C C15C C1C 112.2(5) . .
C25C C15C C1C 126.8(5) . .
C15C C16C C26C 118.2(6) . .
C15C C16C C8C 114.7(6) . .
C26C C16C C8C 127.1(5) . .
O18C S20C O19C 113.9(3) . .
O18C S20C O17C 112.4(4) . .
O19C S20C O17C 112.9(3) . .
O18C S20C C21C 105.6(3) . .
O19C S20C C21C 103.5(3) . .
O17C S20C C21C 107.5(3) . .
C22C C21C S20C 109.3(5) . .
C22C C21C H21G 109.8 . .
S20C C21C H21G 109.8 . .
C22C C21C H21H 109.8 . .
S20C C21C H21H 109.8 . .
H21G C21C H21H 108.3 . .
C23C C22C C21C 110.2(5) . .
C23C C22C H22G 109.6 . .
C21C C22C H22G 109.6 . .
C23C C22C H22H 109.6 . .
C21C C22C H22H 109.6 . .
H22G C22C H22H 108.1 . .
O24C C23C C22C 107.7(6) . .
O24C C23C H23G 110.2 . .
C22C C23C H23G 110.2 . .
O24C C23C H23H 110.2 . .
C22C C23C H23H 110.2 . .
H23G C23C H23H 108.5 . .
C23C O24C C25C 111.2(4) . .
C15C C25C C36C 122.0(6) . .
C15C C25C O24C 119.6(6) . .
C36C C25C O24C 118.3(6) . .
O27C C26C C16C 119.2(6) . .
O27C C26C C37C 119.7(6) . .
C16C C26C C37C 121.1(5) . .
C26C O27C C28C 113.2(4) . .
O27C C28C C29C 104.3(5) . .
O27C C28C H28E 110.9 . .
C29C C28C H28E 110.9 . .
O27C C28C H28F 110.9 . .
C29C C28C H28F 110.9 . .
H28E C28C H28F 108.9 . .
C30F C29C C28C 115.4(7) . .
C30C C29C C28C 115.4(7) . .
C30C C29C H29E 108.4 . .
C28C C29C H29E 108.4 . .
C30C C29C H29F 108.4 . .
C28C C29C H29F 108.4 . .
H29E C29C H29F 107.5 . .
C29C C30C S31C 116.2(6) . .
C29C C30C H30G 108.2 . .
S31C C30C H30G 108.2 . .
C29C C30C H30H 108.2 . .
S31C C30C H30H 108.2 . .
H30G C30C H30H 107.4 . .
O32C S31C O34C 112.2(5) . .
O32C S31C O33C 107.8(6) . .
O34C S31C O33C 116.4(6) . .
O32C S31C C30C 109.9(5) . .
O34C S31C C30C 103.9(5) . .
O33C S31C C30C 106.3(5) . .
C29C C30F S31F 114.3(8) . .
C29C C30F H30I 108.7 . .
S31F C30F H30I 108.7 . .
C29C C30F H30J 108.7 . .
S31F C30F H30J 108.7 . .
H30I C30F H30J 107.6 . .
N41C C35C C36C 115.5(5) . .
N41C C35C H35E 108.4 . .
C36C C35C H35E 108.4 . .
N41C C35C H35F 108.4 . .
C36C C35C H35F 108.4 . .
H35E C35C H35F 107.5 . .
C25C C36C C37C 118.6(6) . .
C25C C36C C35C 120.6(6) . .
C37C C36C C35C 120.8(6) . .
C36C C37C C26C 118.8(6) . .
C36C C37C C38C 121.7(6) . .
C26C C37C C38C 119.5(6) . .
C37C C38C N44C 116.0(5) . .
C37C C38C H38E 108.3 . .
N44C C38C H38E 108.3 . .
C37C C38C H38F 108.3 . .
N44C C38C H38F 108.3 . .
H38E C38C H38F 107.4 . .
O39C C40C N41C 126.3(7) . .
O39C C40C N48C 123.3(7) . .
N41C C40C N48C 110.5(7) . .
C40C N41C C35C 122.1(6) . .
C40C N41C C42C 110.6(6) . .
C35C N41C C42C 118.4(6) . .
N44C C42C N41C 110.5(5) . .
N44C C42C C43C 110.3(6) . .
N41C C42C C43C 115.0(6) . .
N44C C42C C49C 102.0(5) . .
N41C C42C C49C 100.5(6) . .
C43C C42C C49C 117.5(6) . .
C42C C43C H43G 109.5 . .
C42C C43C H43H 109.5 . .
H43G C43C H43H 109.5 . .
C42C C43C H43I 109.5 . .
H43G C43C H43I 109.5 . .
H43H C43C H43I 109.5 . .
C45C N44C C42C 112.3(6) . .
C45C N44C C38C 124.6(5) . .
C42C N44C C38C 123.0(5) . .
O46C C45C N44C 127.3(7) . .
O46C C45C N51C 122.5(7) . .
N44C C45C N51C 110.0(7) . .
N48C C47C N55C 114.2(5) . .
N48C C47C H47E 108.7 . .
N55C C47C H47E 108.7 . .
N48C C47C H47F 108.7 . .
N55C C47C H47F 108.7 . .
H47E C47C H47F 107.6 . .
C40C N48C C47C 124.2(7) . .
C40C N48C C49C 109.3(6) . .
C47C N48C C49C 124.8(6) . .
N48C C49C C50C 112.3(6) . .
N48C C49C N51C 111.1(5) . .
C50C C49C N51C 112.9(6) . .
N48C C49C C42C 102.3(6) . .
C50C C49C C42C 117.2(6) . .
N51C C49C C42C 99.9(6) . .
C49C C50C H50G 109.5 . .
C49C C50C H50H 109.5 . .
H50G C50C H50H 109.5 . .
C49C C50C H50I 109.5 . .
H50G C50C H50I 109.5 . .
H50H C50C H50I 109.5 . .
C45C N51C C52C 125.1(6) . .
C45C N51C C49C 108.4(6) . .
C52C N51C C49C 125.3(6) . .
N57C C52C N51C 112.5(5) . .
N57C C52C H52E 109.1 . .
N51C C52C H52E 109.1 . .
N57C C52C H52F 109.1 . .
N51C C52C H52F 109.1 . .
H52E C52C H52F 107.8 . .
O53C C54C N55C 127.7(7) . .
O53C C54C N57B 126.2(7) . .
N55C C54C N57B 105.9(7) . .
C54C N55C C56C 114.0(6) . .
C54C N55C C47C 120.3(6) . .
C56C N55C C47C 122.5(6) . .
N57C C56C N55C 116.2(6) . .
N57C C56C C56B 104.5(6) . .
N55C C56C C56B 103.9(6) . .
N57C C56C H56C 110.6 . .
N55C C56C H56C 110.6 . .
C56B C56C H56C 110.6 . .
C54B N57C C56C 111.0(7) . .
C54B N57C C52C 124.3(8) . .
C56C N57C C52C 123.8(6) . .
F2D C1D F3D 107.8(6) . .
F2D C1D F1D 107.4(6) . .
F3D C1D F1D 104.5(6) . .
F2D C1D C2D 113.4(6) . .
F3D C1D C2D 110.6(6) . .
F1D C1D C2D 112.6(6) . .
O2D C2D O1D 128.8(7) . .
O2D C2D C1D 123.5(7) . .
O1D C2D C1D 107.8(6) . .
C2D O1D H1D 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C15A 1.524(9) .
C1A C2A 1.569(9) .
C1A C14A 1.579(9) .
C1A H1A 1.0000 .
C2A C7A 1.303(10) .
C2A C3A 1.416(9) .
C3A C4A 1.355(12) .
C3A H3A 0.9500 .
C4A C5A 1.383(12) .
C4A H4A 0.9500 .
C5A C6A 1.408(11) .
C5A H5A 0.9500 .
C6A C7A 1.473(9) .
C6A H6A 0.9500 .
C7A C8A 1.554(10) .
C8A C9A 1.507(9) .
C8A C16A 1.546(9) .
C8A H8A 1.0000 .
C9A C10A 1.322(9) .
C9A C14A 1.411(9) .
C10A C11A 1.384(9) .
C10A H10A 0.9500 .
C11A C12A 1.386(9) .
C11A H11A 0.9500 .
C12A C13A 1.391(9) .
C12A H12A 0.9500 .
C13A C14A 1.354(8) .
C13A H13A 0.9500 .
C15A C16A 1.345(8) .
C15A C25A 1.438(9) .
C16A C26A 1.363(8) .
O17A S20A 1.545(7) .
O18A S20A 1.467(7) .
O19A S20A 1.582(13) .
S20A C21A 1.743(8) .
C21A C22A 1.577(11) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C22A C23A 1.512(9) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C23A O24A 1.486(7) .
C23A H23A 0.9900 .
C23A H23B 0.9900 .
O24A C25A 1.393(7) .
C25A C36A 1.355(8) .
C26A C37A 1.412(8) .
C26A O27A 1.415(7) .
O27A C28A 1.458(7) .
C28A C29A 1.521(9) .
C28A H28A 0.9900 .
C28A H28B 0.9900 .
C29A C30A 1.480(8) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A S31A 1.766(7) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
S31A O32A 1.456(6) .
S31A O34A 1.459(5) .
S31A O33A 1.494(5) .
C35A N41A 1.471(7) .
C35A C36A 1.546(8) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A C37A 1.352(8) .
C37A C38A 1.546(8) .
C38A N44A 1.451(7) .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
O39A C40A 1.237(7) .
C40A N48A 1.343(8) .
C40A N41A 1.366(8) .
N41A C42A 1.449(7) .
C42A N44A 1.412(7) .
C42A C43A 1.549(8) .
C42A C49A 1.555(8) .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
N44A C45A 1.376(7) .
C45A O46A 1.249(8) .
C45A N51A 1.379(8) .
C47A N48A 1.424(7) .
C47A N55A 1.495(7) .
C47A H47A 0.9900 .
C47A H47B 0.9900 .
N48A C49A 1.434(7) .
C49A C50A 1.492(8) .
C49A N51A 1.514(7) .
C50A H50A 0.9800 .
C50A H50B 0.9800 .
C50A H50C 0.9800 .
N51A C52A 1.455(7) .
C52A N57A 1.469(7) .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
O53A C54A 1.223(8) .
C54A N55A 1.362(8) .
C54A N57A 1.369(8) 7_646
N55A C56A 1.452(7) .
C56A N57A 1.426(7) .
C56A C56A 1.557(10) 7_646
C56A H56A 1.0000 .
C1B C2B 1.495(7) .
C1B C14B 1.514(8) .
C1B C16B 1.536(8) .
C1B H1B 1.0000 .
C2B C7B 1.409(8) .
C2B C3B 1.417(8) .
C3B C4B 1.416(8) .
C3B H3B 0.9500 .
C4B C5B 1.370(8) .
C4B H4B 0.9500 .
C5B C6B 1.384(8) .
C5B H5B 0.9500 .
C6B C7B 1.356(8) .
C6B H6B 0.9500 .
C7B C8B 1.529(8) .
C8B C15B 1.503(8) .
C8B C9B 1.526(7) .
C8B H8B 1.0000 .
C9B C10B 1.370(7) .
C9B C14B 1.400(8) .
C10B C11B 1.406(7) .
C10B H10B 0.9500 .
C11B C12B 1.387(8) .
C11B H11B 0.9500 .
C12B C13B 1.395(7) .
C12B H12B 0.9500 .
C13B C14B 1.447(8) .
C13B H13B 0.9500 .
C15B C16B 1.366(8) .
C15B C25B 1.385(8) .
C16B C26B 1.390(8) .
O17B S20B 1.492(8) .
O18B S20B 1.592(9) .
O19B S20B 1.469(6) .
S20B C21B 1.752(8) .
C21B C22B 1.486(10) .
C21B H21E 0.9900 .
C21B H21F 0.9900 .
C22B C23B 1.479(9) .
C22B H22E 0.9900 .
C22B H22F 0.9900 .
C23B O24B 1.488(7) .
C23B H23E 0.9900 .
C23B H23F 0.9900 .
O24B C25B 1.373(7) .
C25B C36B 1.425(8) .
C26B O27B 1.384(7) .
C26B C37B 1.408(8) .
O27B C28B 1.485(6) .
C28B C29B 1.450(8) .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C29B C30E 1.490(9) .
C29B C30B 1.490(9) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B S31B 1.796(9) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
S31B O33B 1.469(10) .
S31B O32B 1.477(9) .
S31B O34B 1.546(10) .
C35B N41B 1.459(7) .
C35B C36B 1.509(8) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36B C37B 1.411(8) .
C37B C38B 1.523(8) .
C38B N44B 1.435(7) .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
O39B C40B 1.202(8) .
C40B N41B 1.340(8) .
C40B N48B 1.415(8) .
N41B C42B 1.430(8) .
C42B N44B 1.459(8) .
C42B C49B 1.557(8) .
C42B C43B 1.570(8) .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
N44B C45B 1.376(7) .
C45B O46B 1.218(7) .
C45B N51B 1.338(7) .
C47B N48B 1.430(8) .
C47B N55B 1.462(7) .
C47B H47C 0.9900 .
C47B H47D 0.9900 .
N48B C49B 1.466(8) .
C49B N51B 1.477(7) .
C49B C50B 1.572(8) .
C50B H50D 0.9800 .
C50B H50E 0.9800 .
C50B H50F 0.9800 .
N51B C52B 1.474(7) .
C52B N57B 1.459(7) .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
O53B C54B 1.256(8) .
C54B N57C 1.336(8) .
C54B N55B 1.380(9) .
N55B C56B 1.440(8) .
C56B N57B 1.466(8) .
C56B C56C 1.533(9) .
C56B H56B 1.0000 .
N57B C54C 1.410(8) .
C1C C2C 1.493(8) .
C1C C14C 1.516(8) .
C1C C15C 1.547(8) .
C1C H1C 1.0000 .
C2C C3C 1.388(8) .
C2C C7C 1.461(8) .
C3C C4C 1.412(8) .
C3C H3C 0.9500 .
C4C C5C 1.363(8) .
C4C H4C 0.9500 .
C5C C6C 1.401(8) .
C5C H5C 0.9500 .
C6C C7C 1.364(8) .
C6C H6C 0.9500 .
C7C C8C 1.512(8) .
C8C C9C 1.493(8) .
C8C C16C 1.502(8) .
C8C H8C 1.0000 .
C9C C10C 1.385(8) .
C9C C14C 1.445(8) .
C10C C11C 1.430(8) .
C10C H10C 0.9500 .
C11C C12C 1.361(8) .
C11C H11C 0.9500 .
C12C C13C 1.399(8) .
C12C H12C 0.9500 .
C13C C14C 1.336(8) .
C13C H13C 0.9500 .
C15C C16C 1.372(7) .
C15C C25C 1.372(8) .
C16C C26C 1.405(8) .
O17C S20C 1.524(6) .
O18C S20C 1.385(5) .
O19C S20C 1.479(5) .
S20C C21C 1.785(7) .
C21C C22C 1.589(8) .
C21C H21G 0.9900 .
C21C H21H 0.9900 .
C22C C23C 1.526(8) .
C22C H22G 0.9900 .
C22C H22H 0.9900 .
C23C O24C 1.431(7) .
C23C H23G 0.9900 .
C23C H23H 0.9900 .
O24C C25C 1.432(6) .
C25C C36C 1.385(8) .
C26C O27C 1.395(6) .
C26C C37C 1.413(8) .
O27C C28C 1.432(6) .
C28C C29C 1.587(8) .
C28C H28E 0.9900 .
C28C H28F 0.9900 .
C29C C30F 1.500(10) .
C29C C30C 1.500(10) .
C29C H29E 0.9900 .
C29C H29F 0.9900 .
C30C S31C 1.723(9) .
C30C H30G 0.9900 .
C30C H30H 0.9900 .
S31C O32C 1.432(8) .
S31C O34C 1.454(8) .
S31C O33C 1.559(10) .
C35C N41C 1.467(7) .
C35C C36C 1.480(8) .
C35C H35E 0.9900 .
C35C H35F 0.9900 .
C36C C37C 1.397(8) .
C37C C38C 1.484(8) .
C38C N44C 1.484(7) .
C38C H38E 0.9900 .
C38C H38F 0.9900 .
O39C C40C 1.230(8) .
C40C N41C 1.331(8) .
C40C N48C 1.374(8) .
N41C C42C 1.482(8) .
C42C N44C 1.452(8) .
C42C C43C 1.493(9) .
C42C C49C 1.550(9) .
C43C H43G 0.9800 .
C43C H43H 0.9800 .
C43C H43I 0.9800 .
N44C C45C 1.347(8) .
C45C O46C 1.268(7) .
C45C N51C 1.353(8) .
C47C N48C 1.420(8) .
C47C N55C 1.468(7) .
C47C H47E 0.9900 .
C47C H47F 0.9900 .
N48C C49C 1.467(8) .
C49C C50C 1.516(9) .
C49C N51C 1.539(8) .
C50C H50G 0.9800 .
C50C H50H 0.9800 .
C50C H50I 0.9800 .
N51C C52C 1.435(7) .
C52C N57C 1.429(8) .
C52C H52E 0.9900 .
C52C H52F 0.9900 .
O53C C54C 1.203(8) .
C54C N55C 1.364(8) .
N55C C56C 1.442(8) .
C56C N57C 1.424(8) .
C56C H56C 1.0000 .
F1D C1D 1.362(7) .
F3D C1D 1.343(7) .
F2D C1D 1.302(7) .
C1D C2D 1.497(9) .
C2D O2D 1.185(7) .
C2D O1D 1.320(8) .
O1D H1D 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1D H1D O46C 0.84 1.80 2.610(6) 162 yes
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
C15A C1A C2A C7A 49.7(9) . .
C14A C1A C2A C7A -56.6(8) . .
C15A C1A C2A C3A -131.6(7) . .
C14A C1A C2A C3A 122.1(7) . .
C7A C2A C3A C4A -1.4(12) . .
C1A C2A C3A C4A 179.9(7) . .
C2A C3A C4A C5A 1.5(13) . .
C3A C4A C5A C6A -0.8(15) . .
C4A C5A C6A C7A -0.2(12) . .
C3A C2A C7A C6A 0.4(12) . .
C1A C2A C7A C6A 179.2(6) . .
C3A C2A C7A C8A -175.1(6) . .
C1A C2A C7A C8A 3.7(10) . .
C5A C6A C7A C2A 0.3(11) . .
C5A C6A C7A C8A 175.6(6) . .
C2A C7A C8A C9A 52.5(9) . .
C6A C7A C8A C9A -123.0(7) . .
C2A C7A C8A C16A -57.1(8) . .
C6A C7A C8A C16A 127.4(7) . .
C16A C8A C9A C10A -124.6(7) . .
C7A C8A C9A C10A 128.2(7) . .
C16A C8A C9A C14A 56.4(7) . .
C7A C8A C9A C14A -50.9(7) . .
C14A C9A C10A C11A -1.4(10) . .
C8A C9A C10A C11A 179.6(6) . .
C9A C10A C11A C12A 1.5(10) . .
C10A C11A C12A C13A 0.5(9) . .
C11A C12A C13A C14A -2.6(9) . .
C12A C13A C14A C9A 2.7(9) . .
C12A C13A C14A C1A -175.9(6) . .
C10A C9A C14A C13A -0.8(9) . .
C8A C9A C14A C13A 178.4(6) . .
C10A C9A C14A C1A 177.9(6) . .
C8A C9A C14A C1A -2.9(8) . .
C15A C1A C14A C13A 129.0(7) . .
C2A C1A C14A C13A -125.5(7) . .
C15A C1A C14A C9A -49.7(7) . .
C2A C1A C14A C9A 55.8(7) . .
C2A C1A C15A C16A -52.2(8) . .
C14A C1A C15A C16A 52.6(7) . .
C2A C1A C15A C25A 130.0(6) . .
C14A C1A C15A C25A -125.3(6) . .
C25A C15A C16A C26A 2.9(9) . .
C1A C15A C16A C26A -175.0(6) . .
C25A C15A C16A C8A 177.5(5) . .
C1A C15A C16A C8A -0.5(8) . .
C9A C8A C16A C15A -55.4(7) . .
C7A C8A C16A C15A 54.0(7) . .
C9A C8A C16A C26A 118.8(7) . .
C7A C8A C16A C26A -131.8(7) . .
O18A S20A C21A C22A 176.1(7) . .
O17A S20A C21A C22A 52.6(8) . .
O19A S20A C21A C22A -68.6(9) . .
S20A C21A C22A C23A -174.8(6) . .
C21A C22A C23A O24A 63.4(8) . .
C22A C23A O24A C25A 178.4(6) . .
C23A O24A C25A C36A 92.5(6) . .
C23A O24A C25A C15A -98.1(6) . .
C16A C15A C25A C36A -4.0(9) . .
C1A C15A C25A C36A 173.9(5) . .
C16A C15A C25A O24A -173.4(5) . .
C1A C15A C25A O24A 4.5(8) . .
C15A C16A C26A C37A -2.0(9) . .
C8A C16A C26A C37A -175.8(5) . .
C15A C16A C26A O27A 172.6(5) . .
C8A C16A C26A O27A -1.1(9) . .
C16A C26A O27A C28A 87.0(7) . .
C37A C26A O27A C28A -98.3(6) . .
C26A O27A C28A C29A 175.6(5) . .
O27A C28A C29A C30A -162.3(6) . .
C28A C29A C30A S31A 178.4(5) . .
C29A C30A S31A O32A 69.5(6) . .
C29A C30A S31A O34A -49.6(6) . .
C29A C30A S31A O33A -170.3(5) . .
O24A C25A C36A C37A 173.0(5) . .
C15A C25A C36A C37A 4.0(9) . .
O24A C25A C36A C35A -6.0(8) . .
C15A C25A C36A C35A -175.0(5) . .
N41A C35A C36A C37A 55.6(7) . .
N41A C35A C36A C25A -125.4(6) . .
C25A C36A C37A C26A -3.0(8) . .
C35A C36A C37A C26A 176.0(5) . .
C25A C36A C37A C38A -177.6(5) . .
C35A C36A C37A C38A 1.4(8) . .
C16A C26A C37A C36A 2.0(9) . .
O27A C26A C37A C36A -172.5(5) . .
C16A C26A C37A C38A 176.6(5) . .
O27A C26A C37A C38A 2.1(8) . .
C36A C37A C38A N44A -58.0(7) . .
C26A C37A C38A N44A 127.4(6) . .
O39A C40A N41A C42A -171.7(6) . .
N48A C40A N41A C42A 6.4(7) . .
O39A C40A N41A C35A -0.9(9) . .
N48A C40A N41A C35A 177.2(5) . .
C36A C35A N41A C40A 111.1(6) . .
C36A C35A N41A C42A -78.9(7) . .
C40A N41A C42A N44A -126.3(6) . .
C35A N41A C42A N44A 62.6(7) . .
C40A N41A C42A C43A 106.8(6) . .
C35A N41A C42A C43A -64.4(8) . .
C40A N41A C42A C49A -13.5(7) . .
C35A N41A C42A C49A 175.4(5) . .
N41A C42A N44A C45A 91.1(6) . .
C43A C42A N44A C45A -141.7(5) . .
C49A C42A N44A C45A -18.9(6) . .
N41A C42A N44A C38A -57.6(7) . .
C43A C42A N44A C38A 69.5(7) . .
C49A C42A N44A C38A -167.7(5) . .
C37A C38A N44A C45A -72.4(7) . .
C37A C38A N44A C42A 74.1(7) . .
C42A N44A C45A O46A -173.1(6) . .
C38A N44A C45A O46A -23.6(9) . .
C42A N44A C45A N51A 10.7(7) . .
C38A N44A C45A N51A 160.2(5) . .
O39A C40A N48A C47A 5.5(10) . .
N41A C40A N48A C47A -172.5(5) . .
O39A C40A N48A C49A -177.4(6) . .
N41A C40A N48A C49A 4.7(7) . .
N55A C47A N48A C40A -94.0(7) . .
N55A C47A N48A C49A 89.3(7) . .
C40A N48A C49A C50A -140.6(5) . .
C47A N48A C49A C50A 36.4(8) . .
C40A N48A C49A N51A 92.0(6) . .
C47A N48A C49A N51A -91.1(7) . .
C40A N48A C49A C42A -12.6(6) . .
C47A N48A C49A C42A 164.4(5) . .
N44A C42A C49A N48A 132.1(5) . .
N41A C42A C49A N48A 14.6(6) . .
C43A C42A C49A N48A -105.4(6) . .
N44A C42A C49A C50A -100.9(6) . .
N41A C42A C49A C50A 141.6(6) . .
C43A C42A C49A C50A 21.5(8) . .
N44A C42A C49A N51A 18.0(6) . .
N41A C42A C49A N51A -99.5(5) . .
C43A C42A C49A N51A 140.5(5) . .
O46A C45A N51A C52A -9.6(9) . .
N44A C45A N51A C52A 166.7(5) . .
O46A C45A N51A C49A -173.8(6) . .
N44A C45A N51A C49A 2.4(7) . .
N48A C49A N51A C45A -119.6(6) . .
C50A C49A N51A C45A 110.6(6) . .
C42A C49A N51A C45A -12.7(6) . .
N48A C49A N51A C52A 77.3(7) . .
C50A C49A N51A C52A -52.4(7) . .
C42A C49A N51A C52A -175.8(5) . .
C45A N51A C52A N57A 124.6(6) . .
C49A N51A C52A N57A -73.5(7) . .
O53A C54A N55A C56A -170.6(7) . .
N57A C54A N55A C56A 10.9(8) 7_646 .
O53A C54A N55A C47A -13.4(11) . .
N57A C54A N55A C47A 168.1(6) 7_646 .
N48A C47A N55A C54A 132.7(6) . .
N48A C47A N55A C56A -71.9(8) . .
C54A N55A C56A N57A -124.3(6) . .
C47A N55A C56A N57A 78.4(7) . .
C54A N55A C56A C56A -12.2(7) . 7_646
C47A N55A C56A C56A -169.5(5) . 7_646
N55A C56A N57A C54A 107.0(6) . 7_646
C56A C56A N57A C54A -3.3(6) 7_646 7_646
N55A C56A N57A C52A -92.9(7) . .
C56A C56A N57A C52A 156.7(5) 7_646 .
N51A C52A N57A C54A -117.2(6) . 7_646
N51A C52A N57A C56A 84.2(7) . .
C14B C1B C2B C7B 52.5(6) . .
C16B C1B C2B C7B -56.6(6) . .
C14B C1B C2B C3B -125.3(6) . .
C16B C1B C2B C3B 125.6(6) . .
C7B C2B C3B C4B 3.8(8) . .
C1B C2B C3B C4B -178.6(5) . .
C2B C3B C4B C5B -2.5(8) . .
C3B C4B C5B C6B 0.7(9) . .
C4B C5B C6B C7B -0.3(9) . .
C5B C6B C7B C2B 1.6(8) . .
C5B C6B C7B C8B 177.5(5) . .
C3B C2B C7B C6B -3.3(8) . .
C1B C2B C7B C6B 178.7(5) . .
C3B C2B C7B C8B -179.9(5) . .
C1B C2B C7B C8B 2.2(7) . .
C6B C7B C8B C15B -121.6(6) . .
C2B C7B C8B C15B 54.6(6) . .
C6B C7B C8B C9B 126.3(6) . .
C2B C7B C8B C9B -57.6(6) . .
C15B C8B C9B C10B 120.6(6) . .
C7B C8B C9B C10B -127.9(6) . .
C15B C8B C9B C14B -54.8(6) . .
C7B C8B C9B C14B 56.6(6) . .
C14B C9B C10B C11B -1.3(8) . .
C8B C9B C10B C11B -176.4(5) . .
C9B C10B C11B C12B -0.9(8) . .
C10B C11B C12B C13B 1.8(9) . .
C11B C12B C13B C14B -0.6(8) . .
C10B C9B C14B C13B 2.6(8) . .
C8B C9B C14B C13B 178.4(5) . .
C10B C9B C14B C1B -176.7(5) . .
C8B C9B C14B C1B -0.9(7) . .
C12B C13B C14B C9B -1.6(8) . .
C12B C13B C14B C1B 177.6(5) . .
C2B C1B C14B C9B -53.6(6) . .
C16B C1B C14B C9B 55.8(6) . .
C2B C1B C14B C13B 127.2(6) . .
C16B C1B C14B C13B -123.4(6) . .
C9B C8B C15B C16B 55.1(6) . .
C7B C8B C15B C16B -57.4(6) . .
C9B C8B C15B C25B -125.1(6) . .
C7B C8B C15B C25B 122.5(6) . .
C25B C15B C16B C26B -1.2(8) . .
C8B C15B C16B C26B 178.6(5) . .
C25B C15B C16B C1B -178.1(5) . .
C8B C15B C16B C1B 1.8(7) . .
C2B C1B C16B C15B 54.7(6) . .
C14B C1B C16B C15B -56.4(6) . .
C2B C1B C16B C26B -122.0(6) . .
C14B C1B C16B C26B 126.9(6) . .
O19B S20B C21B C22B 63.0(8) . .
O17B S20B C21B C22B -172.0(8) . .
O18B S20B C21B C22B -57.9(8) . .
S20B C21B C22B C23B -176.4(6) . .
C21B C22B C23B O24B 65.9(9) . .
C22B C23B O24B C25B 165.7(6) . .
C23B O24B C25B C15B 87.0(6) . .
C23B O24B C25B C36B -91.0(6) . .
C16B C15B C25B O24B -176.0(5) . .
C8B C15B C25B O24B 4.2(8) . .
C16B C15B C25B C36B 1.9(8) . .
C8B C15B C25B C36B -177.9(5) . .
C15B C16B C26B O27B -176.4(5) . .
C1B C16B C26B O27B 0.0(8) . .
C15B C16B C26B C37B -0.7(8) . .
C1B C16B C26B C37B 175.7(5) . .
C16B C26B O27B C28B -82.3(6) . .
C37B C26B O27B C28B 101.8(5) . .
C26B O27B C28B C29B -171.8(5) . .
O27B C28B C29B C30B 66.5(7) . .
C28B C29B C30B S31B 174.0(6) . .
C29B C30B S31B O33B -82.7(9) . .
C29B C30B S31B O32B 42.5(10) . .
C29B C30B S31B O34B 161.7(8) . .
O24B C25B C36B C37B 177.2(5) . .
C15B C25B C36B C37B -0.7(8) . .
O24B C25B C36B C35B -7.0(7) . .
C15B C25B C36B C35B 175.1(5) . .
N41B C35B C36B C37B -54.9(8) . .
N41B C35B C36B C25B 129.6(6) . .
O27B C26B C37B C36B 177.9(5) . .
C16B C26B C37B C36B 1.9(8) . .
O27B C26B C37B C38B -2.2(8) . .
C16B C26B C37B C38B -178.2(5) . .
C25B C36B C37B C26B -1.2(8) . .
C35B C36B C37B C26B -176.7(5) . .
C25B C36B C37B C38B 178.9(5) . .
C35B C36B C37B C38B 3.4(8) . .
C26B C37B C38B N44B -126.4(6) . .
C36B C37B C38B N44B 53.5(7) . .
O39B C40B N41B C42B 175.1(6) . .
N48B C40B N41B C42B -0.8(7) . .
O39B C40B N41B C35B -2.1(10) . .
N48B C40B N41B C35B -177.9(4) . .
C36B C35B N41B C40B -110.5(7) . .
C36B C35B N41B C42B 72.7(7) . .
C40B N41B C42B N44B 123.2(6) . .
C35B N41B C42B N44B -59.7(7) . .
C40B N41B C42B C49B 11.5(7) . .
C35B N41B C42B C49B -171.4(5) . .
C40B N41B C42B C43B -112.1(6) . .
C35B N41B C42B C43B 65.0(7) . .
C37B C38B N44B C45B 76.5(8) . .
C37B C38B N44B C42B -75.0(7) . .
N41B C42B N44B C45B -95.2(6) . .
C49B C42B N44B C45B 17.2(7) . .
C43B C42B N44B C45B 139.8(6) . .
N41B C42B N44B C38B 59.7(7) . .
C49B C42B N44B C38B 172.1(5) . .
C43B C42B N44B C38B -65.4(8) . .
C38B N44B C45B O46B 18.4(10) . .
C42B N44B C45B O46B 172.2(7) . .
C38B N44B C45B N51B -163.2(6) . .
C42B N44B C45B N51B -9.3(8) . .
O39B C40B N48B C47B -2.5(9) . .
N41B C40B N48B C47B 173.6(5) . .
O39B C40B N48B C49B 172.5(6) . .
N41B C40B N48B C49B -11.5(6) . .
N55B C47B N48B C40B 100.8(7) . .
N55B C47B N48B C49B -73.5(8) . .
C40B N48B C49B N51B -88.8(6) . .
C47B N48B C49B N51B 85.8(7) . .
C40B N48B C49B C42B 17.3(6) . .
C47B N48B C49B C42B -168.0(5) . .
C40B N48B C49B C50B 141.9(5) . .
C47B N48B C49B C50B -43.4(8) . .
N41B C42B C49B N48B -16.2(6) . .
N44B C42B C49B N48B -135.0(5) . .
C43B C42B C49B N48B 105.3(6) . .
N41B C42B C49B N51B 101.5(6) . .
N44B C42B C49B N51B -17.3(7) . .
C43B C42B C49B N51B -137.1(6) . .
N41B C42B C49B C50B -137.8(6) . .
N44B C42B C49B C50B 103.4(6) . .
C43B C42B C49B C50B -16.3(10) . .
O46B C45B N51B C52B 18.8(10) . .
N44B C45B N51B C52B -159.7(5) . .
O46B C45B N51B C49B 174.9(7) . .
N44B C45B N51B C49B -3.5(8) . .
N48B C49B N51B C45B 119.0(6) . .
C42B C49B N51B C45B 13.5(7) . .
C50B C49B N51B C45B -111.2(6) . .
N48B C49B N51B C52B -85.5(7) . .
C42B C49B N51B C52B 168.9(6) . .
C50B C49B N51B C52B 44.3(8) . .
C45B N51B C52B N57B -129.0(6) . .
C49B N51B C52B N57B 77.0(7) . .
O53B C54B N55B C56B 174.9(7) . .
N57C C54B N55B C56B -5.7(8) . .
O53B C54B N55B C47B 19.1(10) . .
N57C C54B N55B C47B -161.5(6) . .
N48B C47B N55B C54B -129.2(7) . .
N48B C47B N55B C56B 78.9(8) . .
C54B N55B C56B N57B 112.3(6) . .
C47B N55B C56B N57B -93.1(7) . .
C54B N55B C56B C56C 2.2(7) . .
C47B N55B C56B C56C 156.8(6) . .
N51B C52B N57B C54C 137.4(6) . .
N51B C52B N57B C56B -78.7(7) . .
N55B C56B N57B C54C -124.6(6) . .
C56C C56B N57B C54C -13.8(7) . .
N55B C56B N57B C52B 89.5(7) . .
C56C C56B N57B C52B -159.7(6) . .
C14C C1C C2C C3C 120.5(7) . .
C15C C1C C2C C3C -128.3(6) . .
C14C C1C C2C C7C -58.0(6) . .
C15C C1C C2C C7C 53.3(6) . .
C7C C2C C3C C4C 2.2(8) . .
C1C C2C C3C C4C -176.2(6) . .
C2C C3C C4C C5C -2.9(9) . .
C3C C4C C5C C6C 2.8(9) . .
C4C C5C C6C C7C -2.0(9) . .
C5C C6C C7C C2C 1.2(9) . .
C5C C6C C7C C8C 176.3(6) . .
C3C C2C C7C C6C -1.3(8) . .
C1C C2C C7C C6C 177.3(5) . .
C3C C2C C7C C8C -177.2(5) . .
C1C C2C C7C C8C 1.4(7) . .
C6C C7C C8C C9C -119.9(7) . .
C2C C7C C8C C9C 55.5(6) . .
C6C C7C C8C C16C 127.9(7) . .
C2C C7C C8C C16C -56.7(6) . .
C16C C8C C9C C10C -124.7(6) . .
C7C C8C C9C C10C 123.0(6) . .
C16C C8C C9C C14C 55.6(6) . .
C7C C8C C9C C14C -56.7(6) . .
C14C C9C C10C C11C 0.4(9) . .
C8C C9C C10C C11C -179.3(6) . .
C9C C10C C11C C12C -1.6(9) . .
C10C C11C C12C C13C 0.9(9) . .
C11C C12C C13C C14C 1.0(10) . .
C12C C13C C14C C9C -2.2(9) . .
C12C C13C C14C C1C 178.6(6) . .
C10C C9C C14C C13C 1.5(9) . .
C8C C9C C14C C13C -178.8(6) . .
C10C C9C C14C C1C -179.2(5) . .
C8C C9C C14C C1C 0.5(7) . .
C2C C1C C14C C13C -123.5(7) . .
C15C C1C C14C C13C 122.1(7) . .
C2C C1C C14C C9C 57.3(6) . .
C15C C1C C14C C9C -57.1(6) . .
C2C C1C C15C C16C -53.1(7) . .
C14C C1C C15C C16C 60.2(6) . .
C2C C1C C15C C25C 126.4(6) . .
C14C C1C C15C C25C -120.3(7) . .
C25C C15C C16C C26C -3.3(9) . .
C1C C15C C16C C26C 176.3(5) . .
C25C C15C C16C C8C 176.5(5) . .
C1C C15C C16C C8C -4.0(7) . .
C9C C8C C16C C15C -53.9(6) . .
C7C C8C C16C C15C 58.8(7) . .
C9C C8C C16C C26C 125.8(6) . .
C7C C8C C16C C26C -121.5(6) . .
O18C S20C C21C C22C 53.1(6) . .
O19C S20C C21C C22C 173.1(5) . .
O17C S20C C21C C22C -67.2(6) . .
S20C C21C C22C C23C 171.5(5) . .
C21C C22C C23C O24C -61.4(8) . .
C22C C23C O24C C25C -164.8(5) . .
C16C C15C C25C C36C 0.2(9) . .
C1C C15C C25C C36C -179.2(6) . .
C16C C15C C25C O24C 177.2(5) . .
C1C C15C C25C O24C -2.3(9) . .
C23C O24C C25C C15C 77.8(7) . .
C23C O24C C25C C36C -105.1(6) . .
C15C C16C C26C O27C 179.5(5) . .
C8C C16C C26C O27C -0.2(9) . .
C15C C16C C26C C37C 1.2(9) . .
C8C C16C C26C C37C -178.5(6) . .
C16C C26C O27C C28C 80.8(6) . .
C37C C26C O27C C28C -100.8(6) . .
C26C O27C C28C C29C -175.6(5) . .
O27C C28C C29C C30C -59.7(8) . .
C28C C29C C30C S31C -83.0(8) . .
C29C C30C S31C O32C -174.9(7) . .
C29C C30C S31C O34C 64.9(8) . .
C29C C30C S31C O33C -58.4(8) . .
C15C C25C C36C C37C 4.9(9) . .
O24C C25C C36C C37C -172.0(5) . .
C15C C25C C36C C35C -175.1(6) . .
O24C C25C C36C C35C 7.9(9) . .
N41C C35C C36C C25C 125.8(6) . .
N41C C35C C36C C37C -54.3(9) . .
C25C C36C C37C C26C -6.8(9) . .
C35C C36C C37C C26C 173.3(6) . .
C25C C36C C37C C38C 170.3(6) . .
C35C C36C C37C C38C -9.6(9) . .
O27C C26C C37C C36C -174.4(5) . .
C16C C26C C37C C36C 3.9(9) . .
O27C C26C C37C C38C 8.4(8) . .
C16C C26C C37C C38C -173.3(5) . .
C36C C37C C38C N44C 61.5(8) . .
C26C C37C C38C N44C -121.4(6) . .
O39C C40C N41C C35C -21.1(10) . .
N48C C40C N41C C35C 158.3(5) . .
O39C C40C N41C C42C -167.8(6) . .
N48C C40C N41C C42C 11.6(7) . .
C36C C35C N41C C40C -61.0(8) . .
C36C C35C N41C C42C 83.2(7) . .
C40C N41C C42C N44C 84.1(7) . .
C35C N41C C42C N44C -64.0(7) . .
C40C N41C C42C C43C -150.3(6) . .
C35C N41C C42C C43C 61.7(8) . .
C40C N41C C42C C49C -23.0(7) . .
C35C N41C C42C C49C -171.1(5) . .
N41C C42C N44C C45C -126.2(6) . .
C43C C42C N44C C45C 105.6(7) . .
C49C C42C N44C C45C -20.0(8) . .
N41C C42C N44C C38C 56.6(8) . .
C43C C42C N44C C38C -71.6(8) . .
C49C C42C N44C C38C 162.8(6) . .
C37C C38C N44C C45C 111.6(7) . .
C37C C38C N44C C42C -71.5(8) . .
C42C N44C C45C O46C -170.8(7) . .
C38C N44C C45C O46C 6.3(11) . .
C42C N44C C45C N51C 4.3(8) . .
C38C N44C C45C N51C -178.5(5) . .
O39C C40C N48C C47C -8.9(10) . .
N41C C40C N48C C47C 171.7(5) . .
O39C C40C N48C C49C -174.3(6) . .
N41C C40C N48C C49C 6.3(7) . .
N55C C47C N48C C40C 117.2(7) . .
N55C C47C N48C C49C -79.7(8) . .
C40C N48C C49C C50C 106.5(6) . .
C47C N48C C49C C50C -58.8(8) . .
C40C N48C C49C N51C -125.9(5) . .
C47C N48C C49C N51C 68.8(8) . .
C40C N48C C49C C42C -20.1(6) . .
C47C N48C C49C C42C 174.6(5) . .
N44C C42C C49C N48C -89.1(6) . .
N41C C42C C49C N48C 24.7(6) . .
C43C C42C C49C N48C 150.2(6) . .
N44C C42C C49C C50C 147.5(6) . .
N41C C42C C49C C50C -98.6(7) . .
C43C C42C C49C C50C 26.9(10) . .
N44C C42C C49C N51C 25.3(7) . .
N41C C42C C49C N51C 139.1(5) . .
C43C C42C C49C N51C -95.4(7) . .
O46C C45C N51C C52C -2.6(10) . .
N44C C45C N51C C52C -178.1(6) . .
O46C C45C N51C C49C -170.6(6) . .
N44C C45C N51C C49C 13.9(7) . .
N48C C49C N51C C45C 82.7(7) . .
C50C C49C N51C C45C -150.0(6) . .
C42C C49C N51C C45C -24.7(7) . .
N48C C49C N51C C52C -85.3(7) . .
C50C C49C N51C C52C 42.0(9) . .
C42C C49C N51C C52C 167.3(6) . .
C45C N51C C52C N57C -70.8(9) . .
C49C N51C C52C N57C 95.2(8) . .
C52B N57B C54C O53C -22.9(10) . .
C56B N57B C54C O53C -170.4(7) . .
C52B N57B C54C N55C 161.8(5) . .
C56B N57B C54C N55C 14.3(7) . .
O53C C54C N55C C56C 175.9(7) . .
N57B C54C N55C C56C -8.9(8) . .
O53C C54C N55C C47C 15.8(11) . .
N57B C54C N55C C47C -169.0(5) . .
N48C C47C N55C C54C -108.3(7) . .
N48C C47C N55C C56C 93.4(8) . .
C54C N55C C56C N57C 114.5(7) . .
C47C N55C C56C N57C -85.9(8) . .
C54C N55C C56C C56B 0.4(8) . .
C47C N55C C56C C56B 160.0(6) . .
N55B C56B C56C N57C 1.7(7) . .
N57B C56B C56C N57C -114.4(6) . .
N55B C56B C56C N55C 124.0(6) . .
N57B C56B C56C N55C 7.8(7) . .
O53B C54B N57C C56C -173.6(7) . .
N55B C54B N57C C56C 7.0(8) . .
O53B C54B N57C C52C -4.6(11) . .
N55B C54B N57C C52C 176.0(6) . .
N55C C56C N57C C54B -119.0(6) . .
C56B C56C N57C C54B -5.3(7) . .
N55C C56C N57C C52C 71.9(8) . .
C56B C56C N57C C52C -174.3(6) . .
N51C C52C N57C C54B 115.1(7) . .
N51C C52C N57C C56C -77.3(8) . .
F2D C1D C2D O2D 110.8(8) . .
F3D C1D C2D O2D -10.4(9) . .
F1D C1D C2D O2D -126.9(7) . .
F2D C1D C2D O1D -69.7(7) . .
F3D C1D C2D O1D 169.1(5) . .
F1D C1D C2D O1D 52.7(8) . .
