#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:30:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178393 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/15/4021549.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_4021549
loop_
_publ_author_name
'Enrique M. Rubio'
'M. Isabel García-Moreno'
'Patricia Balbuena'
'Fernando J. Lahoz'
'Eleuterio Álvarez'
'Carmen Ortiz Mellet'
'José M. García Fernández'
_publ_section_title
;
 Spacer-Mediated Synthesis of Contra-Thermodynamic Spiroacetals:
 Stereoselective Synthesis of C₂-Symmetric Difructose Dianhydrides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2257
_journal_page_last               2266
_journal_paper_doi               10.1021/jo052184b
_journal_volume                  71
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C96 H100 O20'
_chemical_formula_sum            'C96 H100 O20'
_chemical_formula_weight         1573.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.554(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   59.445(3)
_cell_length_b                   10.5079(5)
_cell_length_c                   25.8107(11)
_cell_measurement_reflns_used    8638
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.31
_cell_volume                     16046.8(13)
_computing_cell_refinement       'SAINT+ v. 7.06a (Bruker AXS, 2003)'
_computing_data_collection       'SMART v. 5.630 (Bruker AXS, 2003)'
_computing_data_reduction        'SAINT+ v. 7.06a (Bruker AXS, 2003)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BrukerAXS SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69340
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.1414
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -78
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            78891
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.9937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS 
 within SAINT+ package, v. 7.06.              
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             6688
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2515
_refine_ls_number_reflns         20722
_refine_ls_number_restraints     3513
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1225P)²+5.7485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2532
_reflns_number_gt                13790
_reflns_number_total             20722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo052184bsi20060112_030748.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4021549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.30749(4) 0.4450(2) 0.10738(9) 0.0271(5) Uani 1 1 d U . .
O2A O 0.25085(4) 0.4969(2) -0.15627(9) 0.0258(5) Uani 1 1 d U . .
O3A O 0.27546(4) 0.4489(3) -0.24585(11) 0.0340(6) Uani 1 1 d U . .
O4A O 0.25284(4) 0.6115(3) -0.31431(10) 0.0311(5) Uani 1 1 d U . .
O5A O 0.21057(4) 0.5920(3) -0.26526(10) 0.0300(5) Uani 1 1 d U . .
O6A O 0.20898(4) 0.4236(2) -0.20662(9) 0.0238(4) Uani 1 1 d U . .
O7A O 0.18324(4) 0.6378(2) -0.18354(11) 0.0280(5) Uani 1 1 d U . .
O8A O 0.15197(4) 0.5307(3) -0.21920(10) 0.0280(5) Uani 1 1 d U . .
O9A O 0.11964(4) 0.4363(3) -0.15484(11) 0.0353(6) Uani 1 1 d U A .
O10A O 0.14497(5) 0.5057(3) -0.06153(10) 0.0324(5) Uani 1 1 d U . .
O11A O 0.18771(4) 0.4823(3) -0.09746(10) 0.0298(5) Uani 1 1 d U A .
O12A O 0.24797(5) 0.4730(2) 0.15868(10) 0.0307(5) Uani 1 1 d U . .
O13A O 0.22180(5) 0.4353(3) 0.23948(11) 0.0382(6) Uani 1 1 d U . .
O14A O 0.24047(5) 0.6194(3) 0.30818(11) 0.0383(6) Uani 1 1 d U . .
O15A O 0.28537(5) 0.5985(3) 0.26817(10) 0.0340(6) Uani 1 1 d U . .
O16A O 0.28971(4) 0.4178(2) 0.21716(9) 0.0256(5) Uani 1 1 d U . .
O17A O 0.31398(5) 0.6269(2) 0.18416(11) 0.0314(5) Uani 1 1 d U . .
O18A O 0.34632(5) 0.5301(3) 0.21876(11) 0.0344(6) Uani 1 1 d U . .
O19A O 0.37729(5) 0.4311(3) 0.15149(12) 0.0396(6) Uani 1 1 d U . .
O20A O 0.34848(5) 0.4842(3) 0.05915(10) 0.0319(5) Uani 1 1 d U . .
C1A C 0.30490(7) 0.3516(4) 0.06643(13) 0.0310(7) Uani 1 1 d U . .
H1A1 H 0.2949 0.2821 0.0764 0.037 Uiso 1 1 d R . .
H1A2 H 0.3198 0.3144 0.0612 0.037 Uiso 1 1 d R . .
C2A C 0.29483(6) 0.4122(4) 0.01649(14) 0.0270(6) Uani 1 1 d U . .
C3A C 0.28787(6) 0.3317(3) -0.02509(12) 0.0255(6) Uani 1 1 d U . .
H3A H 0.2890 0.2421 -0.0208 0.031 Uiso 1 1 d R . .
C4A C 0.27936(6) 0.3823(3) -0.07300(12) 0.0268(6) Uani 1 1 d U . .
H4A H 0.2752 0.3270 -0.1014 0.032 Uiso 1 1 d R . .
C5A C 0.27697(6) 0.5154(3) -0.07957(13) 0.0252(6) Uani 1 1 d U . .
C6A C 0.28339(6) 0.5917(3) -0.03769(12) 0.0244(6) Uani 1 1 d U . .
H6A H 0.2817 0.6813 -0.0411 0.029 Uiso 1 1 d R . .
C7A C 0.29245(6) 0.5411(3) 0.00985(12) 0.0232(6) Uani 1 1 d U . .
H7A H 0.2970 0.5966 0.0380 0.028 Uiso 1 1 d R . .
C8A C 0.26855(7) 0.5728(3) -0.13132(14) 0.0309(7) Uani 1 1 d U . .
H8A1 H 0.2629 0.6600 -0.1260 0.037 Uiso 1 1 d R . .
H8A2 H 0.2811 0.5784 -0.1537 0.037 Uiso 1 1 d R . .
C9A C 0.24337(6) 0.5409(4) -0.20716(13) 0.0265(6) Uani 1 1 d U . .
H9A H 0.2497 0.6279 -0.2120 0.032 Uiso 1 1 d R . .
C10A C 0.25138(6) 0.4522(4) -0.24854(14) 0.0280(7) Uani 1 1 d U . .
H10A H 0.2458 0.3643 -0.2423 0.034 Uiso 1 1 d R . .
C11A C 0.24229(6) 0.4938(4) -0.30292(14) 0.0311(7) Uani 1 1 d U . .
H11A H 0.2461 0.4278 -0.3286 0.037 Uiso 1 1 d R . .
C12A C 0.21707(6) 0.5076(4) -0.30504(14) 0.0336(8) Uani 1 1 d U . .
H12A H 0.2112 0.5409 -0.3396 0.040 Uiso 1 1 d R . .
H12B H 0.2102 0.4230 -0.3007 0.040 Uiso 1 1 d R . .
C13A C 0.21735(6) 0.5477(3) -0.21433(14) 0.0252(6) Uani 1 1 d U . .
C14A C 0.28525(6) 0.3337(4) -0.22402(16) 0.0327(7) Uani 1 1 d U . .
H14A H 0.2759 0.2602 -0.2371 0.039 Uiso 1 1 d R . .
H14B H 0.2854 0.3362 -0.1856 0.039 Uiso 1 1 d R . .
C15A C 0.30869(6) 0.3174(4) -0.23818(15) 0.0335(8) Uani 1 1 d U . .
C16A C 0.32213(6) 0.4194(4) -0.25000(15) 0.0345(7) Uani 1 1 d U . .
H16A H 0.3165 0.5038 -0.2483 0.041 Uiso 1 1 d R . .
C17A C 0.34368(7) 0.3981(5) -0.26448(17) 0.0480(10) Uani 1 1 d U . .
H17A H 0.3527 0.4689 -0.2722 0.058 Uiso 1 1 d R . .
C18A C 0.35219(7) 0.2787(6) -0.2678(2) 0.0564(13) Uani 1 1 d U . .
H18A H 0.3667 0.2661 -0.2794 0.068 Uiso 1 1 d R . .
C19A C 0.33939(8) 0.1746(6) -0.2540(2) 0.0594(14) Uani 1 1 d U . .
H19A H 0.3455 0.0912 -0.2540 0.071 Uiso 1 1 d R . .
C20A C 0.31752(7) 0.1939(4) -0.2402(2) 0.0450(10) Uani 1 1 d U . .
H20A H 0.3086 0.1230 -0.2322 0.054 Uiso 1 1 d R . .
C21A C 0.25395(7) 0.6328(4) -0.36871(14) 0.0334(7) Uani 1 1 d U . .
H21A H 0.2588 0.7216 -0.3741 0.040 Uiso 1 1 d R . .
H21B H 0.2386 0.6223 -0.3870 0.040 Uiso 1 1 d R . .
C22A C 0.26994(7) 0.5440(4) -0.39222(14) 0.0326(7) Uani 1 1 d U . .
C23A C 0.26299(8) 0.4775(5) -0.43818(15) 0.0449(10) Uani 1 1 d U . .
H23A H 0.2481 0.4884 -0.4546 0.054 Uiso 1 1 d R . .
C24A C 0.27778(10) 0.3967(6) -0.45964(17) 0.0562(12) Uani 1 1 d U . .
H24A H 0.2730 0.3528 -0.4910 0.067 Uiso 1 1 d R . .
C25A C 0.29955(9) 0.3785(6) -0.43621(18) 0.0517(11) Uani 1 1 d U . .
H25A H 0.3095 0.3209 -0.4508 0.062 Uiso 1 1 d R . .
C26A C 0.30661(8) 0.4454(5) -0.39119(18) 0.0471(10) Uani 1 1 d U . .
H26A H 0.3216 0.4349 -0.3753 0.057 Uiso 1 1 d R . .
C27A C 0.29189(8) 0.5278(5) -0.36937(17) 0.0421(9) Uani 1 1 d U . .
H27A H 0.2968 0.5731 -0.3385 0.051 Uiso 1 1 d R . .
C28A C 0.20776(6) 0.6367(3) -0.17610(14) 0.0263(6) Uani 1 1 d U . .
H28A H 0.2128 0.6090 -0.1402 0.032 Uiso 1 1 d R . .
H28B H 0.2136 0.7238 -0.1808 0.032 Uiso 1 1 d R . .
C29A C 0.18497(6) 0.4192(3) -0.21729(13) 0.0256(6) Uani 1 1 d U . .
H29A H 0.1797 0.3328 -0.2091 0.031 Uiso 1 1 d R . .
H29B H 0.1810 0.4339 -0.2550 0.031 Uiso 1 1 d R . .
C30A C 0.17235(5) 0.5166(3) -0.18662(14) 0.0246(6) Uani 1 1 d U A .
C31A C 0.16748(5) 0.4733(3) -0.13156(13) 0.0247(6) Uani 1 1 d U . .
H31A H 0.1622 0.3829 -0.1330 0.030 Uiso 1 1 d R A .
C32A C 0.14956(6) 0.5563(3) -0.11071(14) 0.0262(6) Uani 1 1 d U A .
H32A H 0.1557 0.6445 -0.1054 0.031 Uiso 1 1 d R . .
C33A C 0.12834(6) 0.5614(4) -0.14896(15) 0.0297(7) Uani 1 1 d U . .
H33A H 0.1168 0.6188 -0.1353 0.036 Uiso 1 1 d R A .
C34A C 0.13519(6) 0.6124(4) -0.19993(15) 0.0307(7) Uani 1 1 d U A .
H34A H 0.1218 0.6170 -0.2258 0.037 Uiso 1 1 d R . .
H34B H 0.1414 0.6994 -0.1947 0.037 Uiso 1 1 d R . .
C35A C 0.09615(6) 0.4315(5) -0.17267(14) 0.0390(9) Uani 1 1 d U . .
H35A H 0.0931 0.3561 -0.1953 0.047 Uiso 1 1 d R A .
H35B H 0.0920 0.5083 -0.1936 0.047 Uiso 1 1 d R . .
C36A C 0.08180(6) 0.4243(4) -0.12745(13) 0.0299(7) Uani 1 1 d U A .
C37A C 0.07018(7) 0.5294(4) -0.11138(16) 0.0338(7) Uani 1 1 d U . .
H37A H 0.0714 0.6085 -0.1287 0.041 Uiso 1 1 d R A .
C38A C 0.05676(8) 0.5211(4) -0.07027(19) 0.0424(9) Uani 1 1 d U A .
H38A H 0.0489 0.5939 -0.0597 0.051 Uiso 1 1 d R . .
C39A C 0.05494(8) 0.4054(5) -0.04456(16) 0.0439(9) Uani 1 1 d U . .
H39A H 0.0453 0.3980 -0.0174 0.053 Uiso 1 1 d R A .
C40A C 0.06720(8) 0.3011(4) -0.05877(15) 0.0387(8) Uani 1 1 d U A .
H40A H 0.0664 0.2230 -0.0405 0.046 Uiso 1 1 d R . .
C41A C 0.08060(6) 0.3106(4) -0.09972(15) 0.0329(7) Uani 1 1 d U . .
H41A H 0.0891 0.2389 -0.1090 0.039 Uiso 1 1 d R A .
C42A C 0.14519(15) 0.5993(10) -0.0234(4) 0.037(2) Uani 0.50 1 d PU A 1
H42A H 0.1382 0.6785 -0.0382 0.045 Uiso 0.50 1 d PR A 1
H42B H 0.1609 0.6181 -0.0089 0.045 Uiso 0.50 1 d PR A 1
C43A C 0.13090(8) 0.5434(5) 0.02027(16) 0.0414(9) Uani 0.50 1 d PU A 1
C44A C 0.11484(16) 0.4578(11) 0.0155(3) 0.042(3) Uani 0.50 1 d PU A 1
H44A H 0.1101 0.4278 -0.0185 0.051 Uiso 0.50 1 d PR A 1
C45A C 0.10451(17) 0.4107(14) 0.0549(4) 0.054(4) Uani 0.50 1 d PU A 1
H45A H 0.0928 0.3495 0.0498 0.065 Uiso 0.50 1 d PR A 1
C46A C 0.1127(3) 0.4585(19) 0.1065(5) 0.064(5) Uani 0.50 1 d PU A 1
H46A H 0.1051 0.4315 0.1355 0.076 Uiso 0.50 1 d PR A 1
C47A C 0.1287(2) 0.5348(15) 0.1142(4) 0.058(4) Uani 0.50 1 d PU A 1
H47A H 0.1339 0.5573 0.1489 0.070 Uiso 0.50 1 d PR A 1
C48A C 0.14013(17) 0.5891(13) 0.0719(3) 0.051(3) Uani 0.50 1 d PU A 1
H48A H 0.1523 0.6476 0.0771 0.061 Uiso 0.50 1 d PR A 1
C42Z C 0.1381(2) 0.6029(11) -0.0264(5) 0.055(4) Uani 0.50 1 d PU A 2
H42C H 0.1508 0.6621 -0.0169 0.066 Uiso 0.50 1 d PR A 2
H42D H 0.1254 0.6526 -0.0439 0.066 Uiso 0.50 1 d PR A 2
C43Z C 0.13090(8) 0.5434(5) 0.02027(16) 0.0414(9) Uani 0.50 1 d PU A 2
C44Z C 0.1312(2) 0.6044(12) 0.0664(5) 0.060(3) Uani 0.50 1 d PU A 2
H44Z H 0.1383 0.6852 0.0692 0.072 Uiso 0.50 1 d PR A 2
C45Z C 0.1226(2) 0.5628(13) 0.1079(4) 0.055(4) Uani 0.50 1 d PU A 2
H45Z H 0.1243 0.6104 0.1394 0.066 Uiso 0.50 1 d PR A 2
C46Z C 0.1096(2) 0.4367(16) 0.1055(6) 0.051(3) Uani 0.50 1 d PU A 2
H46Z H 0.1025 0.4032 0.1339 0.061 Uiso 0.50 1 d PR A 2
C47Z C 0.1094(2) 0.3780(13) 0.0593(5) 0.062(4) Uani 0.50 1 d PU A 2
H47Z H 0.1020 0.2979 0.0558 0.074 Uiso 0.50 1 d PR A 2
C48Z C 0.11950(19) 0.4267(11) 0.0138(4) 0.051(4) Uani 0.50 1 d PU A 2
H48Z H 0.1185 0.3816 -0.0182 0.062 Uiso 0.50 1 d PR A 2
C49A C 0.19618(11) 0.3706(5) -0.07227(19) 0.0613(15) Uani 1 1 d U . .
H49A H 0.2085 0.3349 -0.0909 0.074 Uiso 1 1 d R A .
H49B H 0.1841 0.3060 -0.0723 0.074 Uiso 1 1 d R . .
C50A C 0.20491(8) 0.4034(4) -0.01753(16) 0.0381(8) Uani 1 1 d U A .
C51A C 0.22774(7) 0.4278(4) -0.00574(15) 0.0371(8) Uani 1 1 d U . .
H51A H 0.2378 0.4163 -0.0317 0.045 Uiso 1 1 d R A .
C52A C 0.23603(6) 0.4690(4) 0.04351(16) 0.0372(8) Uani 1 1 d U A .
H52A H 0.2517 0.4865 0.0510 0.045 Uiso 1 1 d R . .
C53A C 0.22135(7) 0.4841(4) 0.08198(15) 0.0350(8) Uani 1 1 d U . .
C54A C 0.19885(6) 0.4626(4) 0.07011(14) 0.0354(8) Uani 1 1 d U A .
H54A H 0.1887 0.4761 0.0959 0.042 Uiso 1 1 d R . .
C55A C 0.19052(6) 0.4207(4) 0.02072(15) 0.0344(7) Uani 1 1 d U . .
H55A H 0.1748 0.4039 0.0134 0.041 Uiso 1 1 d R A .
C56A C 0.22901(10) 0.5402(5) 0.13372(18) 0.0516(12) Uani 1 1 d U A .
H56A H 0.2333 0.6303 0.1291 0.062 Uiso 1 1 d R . .
H56B H 0.2164 0.5381 0.1561 0.062 Uiso 1 1 d R . .
C57A C 0.25422(6) 0.5258(3) 0.20873(14) 0.0287(7) Uani 1 1 d U . .
H57A H 0.2472 0.6122 0.2101 0.034 Uiso 1 1 d R . .
C58A C 0.24565(7) 0.4452(4) 0.25131(15) 0.0340(8) Uani 1 1 d U . .
H58A H 0.2524 0.3583 0.2500 0.041 Uiso 1 1 d R . .
C59A C 0.25270(7) 0.5037(4) 0.30484(15) 0.0364(8) Uani 1 1 d U . .
H59A H 0.2487 0.4440 0.3327 0.044 Uiso 1 1 d R . .
C60A C 0.27833(7) 0.5249(4) 0.31005(14) 0.0365(8) Uani 1 1 d U . .
H60A H 0.2829 0.5688 0.3433 0.044 Uiso 1 1 d R . .
H60B H 0.2861 0.4414 0.3109 0.044 Uiso 1 1 d R . .
C61A C 0.28009(6) 0.5407(4) 0.21867(14) 0.0287(7) Uani 1 1 d U . .
C62A C 0.21224(7) 0.3395(4) 0.26864(15) 0.0345(7) Uani 1 1 d U . .
H62A H 0.2109 0.3699 0.3045 0.041 Uiso 1 1 d R . .
H62B H 0.2220 0.2631 0.2705 0.041 Uiso 1 1 d R . .
C63A C 0.18920(8) 0.3069(4) 0.24247(17) 0.0390(8) Uani 1 1 d U . .
C64A C 0.18669(9) 0.2889(4) 0.18866(17) 0.0437(9) Uani 1 1 d U . .
H64A H 0.1992 0.3003 0.1689 0.052 Uiso 1 1 d R . .
C65A C 0.16578(10) 0.2539(5) 0.16405(19) 0.0565(12) Uani 1 1 d U . .
H65A H 0.1640 0.2420 0.1274 0.068 Uiso 1 1 d R . .
C66A C 0.14755(10) 0.2371(5) 0.1928(2) 0.0551(11) Uani 1 1 d U . .
H66A H 0.1333 0.2126 0.1759 0.066 Uiso 1 1 d R . .
C67A C 0.14995(9) 0.2548(5) 0.2449(2) 0.0493(10) Uani 1 1 d U . .
H67A H 0.1374 0.2429 0.2644 0.059 Uiso 1 1 d R . .
C68A C 0.17099(7) 0.2911(4) 0.27048(16) 0.0369(8) Uani 1 1 d U . .
H68A H 0.1725 0.3045 0.3071 0.044 Uiso 1 1 d R . .
C69A C 0.23809(7) 0.6582(4) 0.36063(16) 0.0372(8) Uani 1 1 d U . .
H69A H 0.2316 0.7451 0.3603 0.045 Uiso 1 1 d R . .
H69B H 0.2532 0.6612 0.3804 0.045 Uiso 1 1 d R . .
C70A C 0.22314(7) 0.5695(4) 0.38758(15) 0.0351(8) Uani 1 1 d U . .
C71A C 0.19993(7) 0.5703(5) 0.37407(18) 0.0419(9) Uani 1 1 d U . .
H71A H 0.1935 0.6306 0.3495 0.050 Uiso 1 1 d R . .
C72A C 0.18606(8) 0.4837(6) 0.3961(2) 0.0522(11) Uani 1 1 d U . .
H72A H 0.1702 0.4852 0.3864 0.063 Uiso 1 1 d R . .
C73A C 0.19489(9) 0.3964(6) 0.4316(2) 0.0539(11) Uani 1 1 d U . .
H73A H 0.1853 0.3371 0.4464 0.065 Uiso 1 1 d R . .
C74A C 0.21795(9) 0.3950(6) 0.44593(17) 0.0519(11) Uani 1 1 d U . .
H74A H 0.2242 0.3347 0.4707 0.062 Uiso 1 1 d R . .
C75A C 0.23205(8) 0.4823(5) 0.42392(15) 0.0420(9) Uani 1 1 d U . .
H75A H 0.2478 0.4814 0.4340 0.050 Uiso 1 1 d R . .
C76A C 0.28954(7) 0.6248(4) 0.17832(15) 0.0314(7) Uani 1 1 d U . .
H76A H 0.2842 0.5934 0.1431 0.038 Uiso 1 1 d R . .
H76B H 0.2838 0.7125 0.1817 0.038 Uiso 1 1 d R . .
C77A C 0.31370(6) 0.4201(4) 0.22652(12) 0.0280(7) Uani 1 1 d U . .
H77A H 0.3195 0.3326 0.2230 0.034 Uiso 1 1 d R . .
H77B H 0.3179 0.4480 0.2628 0.034 Uiso 1 1 d R . .
C78A C 0.32527(6) 0.5077(3) 0.18983(14) 0.0278(7) Uani 1 1 d U . .
C79A C 0.32909(6) 0.4509(3) 0.13589(13) 0.0264(6) Uani 1 1 d U . .
H79A H 0.3356 0.3633 0.1403 0.032 Uiso 1 1 d R . .
C80A C 0.34517(7) 0.5361(4) 0.10868(14) 0.0304(7) Uani 1 1 d U . .
H80A H 0.3379 0.6216 0.1032 0.036 Uiso 1 1 d R . .
C81A C 0.36729(7) 0.5527(4) 0.14369(16) 0.0358(8) Uani 1 1 d U . .
H81A H 0.3777 0.6101 0.1264 0.043 Uiso 1 1 d R . .
C82A C 0.36182(7) 0.6110(4) 0.19441(16) 0.0369(8) Uani 1 1 d U . .
H82A H 0.3759 0.6216 0.2179 0.044 Uiso 1 1 d R . .
H82B H 0.3550 0.6961 0.1879 0.044 Uiso 1 1 d R . .
C83A C 0.40131(7) 0.4360(5) 0.16278(16) 0.0429(9) Uani 1 1 d U . .
H83A H 0.4061 0.3661 0.1871 0.051 Uiso 1 1 d R . .
H83B H 0.4055 0.5174 0.1805 0.051 Uiso 1 1 d R . .
C84A C 0.41397(7) 0.4244(4) 0.11535(15) 0.0337(7) Uani 1 1 d U . .
C85A C 0.40537(9) 0.3568(5) 0.07334(19) 0.0524(11) Uani 1 1 d U . .
H85A H 0.3906 0.3218 0.0726 0.063 Uiso 1 1 d R . .
C86A C 0.41792(11) 0.3380(6) 0.0312(2) 0.0635(13) Uani 1 1 d U . .
H86A H 0.4116 0.2890 0.0024 0.076 Uiso 1 1 d R . .
C87A C 0.43887(10) 0.3877(6) 0.0298(2) 0.0564(12) Uani 1 1 d U . .
H87A H 0.4472 0.3736 0.0008 0.068 Uiso 1 1 d R . .
C88A C 0.44786(8) 0.4601(5) 0.0725(2) 0.0504(11) Uani 1 1 d U . .
H88A H 0.4624 0.4980 0.0722 0.060 Uiso 1 1 d R . .
C89A C 0.43554(7) 0.4768(4) 0.11540(19) 0.0404(8) Uani 1 1 d U . .
H89A H 0.4419 0.5237 0.1447 0.049 Uiso 1 1 d R . .
C90A C 0.35565(11) 0.5784(5) 0.02425(18) 0.0526(12) Uani 1 1 d U . .
H90A H 0.3697 0.6191 0.0399 0.063 Uiso 1 1 d R . .
H90B H 0.3439 0.6451 0.0187 0.063 Uiso 1 1 d R . .
C91A C 0.35971(7) 0.5208(4) -0.02702(15) 0.0383(8) Uani 1 1 d U . .
C92A C 0.34248(8) 0.4694(5) -0.05899(19) 0.0483(10) Uani 1 1 d U . .
H92A H 0.3276 0.4689 -0.0484 0.058 Uiso 1 1 d R . .
C93A C 0.34639(10) 0.4185(6) -0.10693(19) 0.0553(11) Uani 1 1 d U . .
H93A H 0.3343 0.3817 -0.1287 0.066 Uiso 1 1 d R . .
C94A C 0.36778(11) 0.4211(6) -0.12269(19) 0.0592(12) Uani 1 1 d U . .
H94A H 0.3706 0.3862 -0.1554 0.071 Uiso 1 1 d R . .
C95A C 0.38506(11) 0.4741(7) -0.0911(2) 0.0704(16) Uani 1 1 d U . .
H95A H 0.3998 0.4761 -0.1023 0.084 Uiso 1 1 d R . .
C96A C 0.38144(9) 0.5240(6) -0.0438(2) 0.0569(13) Uani 1 1 d U . .
H96A H 0.3936 0.5610 -0.0224 0.068 Uiso 1 1 d R . .
O1B O -0.05876(6) 0.7150(4) 0.39512(13) 0.0618(10) Uani 1 1 d U . .
O2B O -0.00262(5) 0.7310(3) 0.65786(10) 0.0327(5) Uani 1 1 d U B .
O3B O -0.02878(5) 0.6850(3) 0.74205(12) 0.0374(6) Uani 1 1 d U . .
O4B O -0.00800(6) 0.8566(3) 0.81213(12) 0.0476(7) Uani 1 1 d U C .
O5B O 0.03561(5) 0.8369(3) 0.76929(10) 0.0326(5) Uani 1 1 d U . .
O6B O 0.03901(4) 0.6670(3) 0.71262(11) 0.0302(5) Uani 1 1 d U . .
O7B O 0.06395(4) 0.8815(2) 0.68724(10) 0.0291(5) Uani 1 1 d U C .
O8B O 0.09575(4) 0.7801(3) 0.72217(9) 0.0275(5) Uani 1 1 d U C .
O9B O 0.12787(5) 0.6877(3) 0.65657(11) 0.0362(5) Uani 1 1 d U . .
O10B O 0.10088(7) 0.7490(3) 0.56381(11) 0.0505(8) Uani 1 1 d U . .
C1B C -0.05336(9) 0.6123(5) 0.42833(18) 0.0491(10) Uani 1 1 d U B .
H1B1 H -0.0419 0.5584 0.4138 0.059 Uiso 1 1 d R . .
H1B2 H -0.0670 0.5599 0.4312 0.059 Uiso 1 1 d R . .
C2B C -0.04448(7) 0.6585(4) 0.48115(15) 0.0331(7) Uani 1 1 d U . .
C5B C -0.02858(8) 0.7475(5) 0.58034(16) 0.0405(8) Uani 1 1 d U . .
C3B C -0.03744(15) 0.5796(8) 0.5234(3) 0.0352(15) Uani 0.50 1 d PU B 1
H3B H -0.0381 0.4899 0.5191 0.042 Uiso 0.50 1 d PR B 1
C4B C -0.02954(14) 0.6296(8) 0.5721(3) 0.0336(14) Uani 0.50 1 d PU B 1
H4B H -0.0249 0.5731 0.5999 0.040 Uiso 0.50 1 d PR B 1
C6B C -0.03300(14) 0.8395(8) 0.5374(3) 0.0320(13) Uani 0.50 1 d PU B 1
H6B H -0.0303 0.9280 0.5425 0.038 Uiso 0.50 1 d PR B 1
C7B C -0.04141(13) 0.7909(7) 0.4893(3) 0.0294(13) Uani 0.50 1 d PU B 1
H7B H -0.0452 0.8479 0.4613 0.035 Uiso 0.50 1 d PR B 1
C3D C -0.05986(14) 0.6676(9) 0.5180(3) 0.0379(15) Uani 0.50 1 d PU B 2
H3D H -0.0753 0.6464 0.5091 0.046 Uiso 0.50 1 d PR B 2
C4D C -0.05240(14) 0.7084(9) 0.5688(3) 0.0374(15) Uani 0.50 1 d PU B 2
H4D H -0.0625 0.7108 0.5951 0.045 Uiso 0.50 1 d PR B 2
C6D C -0.01475(14) 0.7213(9) 0.5439(3) 0.0402(16) Uani 0.50 1 d PU B 2
H6D H 0.0011 0.7295 0.5525 0.048 Uiso 0.50 1 d PR B 2
C7D C -0.02250(16) 0.6817(10) 0.4940(3) 0.0413(16) Uani 0.50 1 d PU B 2
H7D H -0.0121 0.6716 0.4685 0.050 Uiso 0.50 1 d PR B 2
C8B C -0.02088(8) 0.8043(5) 0.63245(17) 0.0501(11) Uani 1 1 d U B .
H8B1 H -0.0158 0.8929 0.6278 0.060 Uiso 1 1 d R . .
H8B2 H -0.0336 0.8063 0.6544 0.060 Uiso 1 1 d R . .
C9B C 0.00381(6) 0.7778(3) 0.70888(14) 0.0275(6) Uani 1 1 d U . .
H9B H -0.0030 0.8642 0.7122 0.033 Uiso 1 1 d R C .
C10B C -0.00476(6) 0.6913(4) 0.74989(15) 0.0307(7) Uani 1 1 d U C .
H10B H 0.0015 0.6039 0.7457 0.037 Uiso 1 1 d R . .
C11B C 0.00316(8) 0.7396(4) 0.80439(16) 0.0381(8) Uani 1 1 d U . .
H11B H -0.0010 0.6762 0.8307 0.046 Uiso 1 1 d R C .
C12B C 0.02876(8) 0.7540(4) 0.80882(15) 0.0380(8) Uani 1 1 d U C .
H12C H 0.0341 0.7887 0.8435 0.046 Uiso 1 1 d R . .
H12D H 0.0358 0.6694 0.8055 0.046 Uiso 1 1 d R . .
C13B C 0.02983(6) 0.7897(3) 0.71828(14) 0.0279(6) Uani 1 1 d U C .
C14B C -0.03629(12) 0.5765(8) 0.7217(3) 0.0339(14) Uani 0.50 1 d PU C 1
H14C H -0.0263 0.5057 0.7349 0.041 Uiso 0.50 1 d PR C 1
H14D H -0.0366 0.5791 0.6833 0.041 Uiso 0.50 1 d PR C 1
C15B C -0.06167(7) 0.5556(4) 0.73857(17) 0.0356(7) Uani 0.50 1 d PU C 1
C16B C -0.06858(13) 0.4337(8) 0.7338(3) 0.0339(14) Uani 0.50 1 d PU C 1
H16B H -0.0591 0.3681 0.7229 0.041 Uiso 0.50 1 d PR C 1
C17B C -0.09037(13) 0.4098(9) 0.7459(3) 0.0391(16) Uani 0.50 1 d PU C 1
H17B H -0.0958 0.3257 0.7496 0.047 Uiso 0.50 1 d PR C 1
C18B C -0.10207(19) 0.5031(16) 0.7509(7) 0.053(5) Uani 0.50 1 d PU C 1
H18B H -0.1179 0.4876 0.7476 0.064 Uiso 0.50 1 d PR C 1
C19B C -0.09514(13) 0.6303(9) 0.7622(4) 0.0409(16) Uani 0.50 1 d PU C 1
H19B H -0.1046 0.6921 0.7761 0.049 Uiso 0.50 1 d PR C 1
C20B C -0.07354(13) 0.6543(8) 0.7499(3) 0.0345(14) Uani 0.50 1 d PU C 1
H20B H -0.0676 0.7382 0.7499 0.041 Uiso 0.50 1 d PR C 1
C14D C -0.04016(12) 0.5845(8) 0.7685(3) 0.0330(14) Uani 0.50 1 d PU C 2
H14E H -0.0306 0.5073 0.7714 0.040 Uiso 0.50 1 d PR C 2
H14F H -0.0428 0.6124 0.8040 0.040 Uiso 0.50 1 d PR C 2
C15D C -0.06167(7) 0.5556(4) 0.73857(17) 0.0356(7) Uani 0.50 1 d PU C 2
C16D C -0.06656(15) 0.5364(9) 0.6884(3) 0.0409(16) Uani 0.50 1 d PU C 2
H16D H -0.0546 0.5448 0.6667 0.049 Uiso 0.50 1 d PR C 2
C17D C -0.08776(17) 0.5044(10) 0.6646(4) 0.0493(19) Uani 0.50 1 d PU C 2
H17D H -0.0900 0.4932 0.6280 0.059 Uiso 0.50 1 d PR C 2
C18D C -0.10569(15) 0.4895(10) 0.6945(4) 0.0477(18) Uani 0.50 1 d PU C 2
H18D H -0.1198 0.4643 0.6771 0.057 Uiso 0.50 1 d PR C 2
C19D C -0.10455(19) 0.5097(15) 0.7574(5) 0.042(3) Uani 0.50 1 d PU C 2
H19D H -0.1165 0.5047 0.7793 0.051 Uiso 0.50 1 d PR C 2
C20D C -0.08183(12) 0.5391(8) 0.7710(3) 0.0331(14) Uani 0.50 1 d PU C 2
H20D H -0.0781 0.5499 0.8074 0.040 Uiso 0.50 1 d PR C 2
C21B C -0.00937(11) 0.8887(6) 0.86545(19) 0.0623(14) Uani 1 1 d U . .
H21C H -0.0150 0.9770 0.8676 0.075 Uiso 1 1 d R C .
H21D H 0.0059 0.8849 0.8843 0.075 Uiso 1 1 d R . .
C22B C -0.02485(10) 0.8010(5) 0.89099(17) 0.0541(12) Uani 1 1 d U C .
C23B C -0.01688(10) 0.7204(5) 0.9306(2) 0.0526(11) Uani 1 1 d U . .
H23B H -0.0014 0.7228 0.9435 0.063 Uiso 1 1 d R C .
C24B C -0.03137(11) 0.6353(6) 0.9521(2) 0.0606(12) Uani 1 1 d U C .
H24B H -0.0255 0.5796 0.9791 0.073 Uiso 1 1 d R . .
C25B C -0.05395(11) 0.6303(6) 0.9350(2) 0.0638(14) Uani 1 1 d U . .
H25B H -0.0637 0.5712 0.9495 0.077 Uiso 1 1 d R C .
C26B C -0.06204(13) 0.7126(8) 0.8963(3) 0.087(2) Uani 1 1 d U C .
H26B H -0.0777 0.7112 0.8845 0.104 Uiso 1 1 d R . .
C27B C -0.04799(13) 0.7976(8) 0.8744(2) 0.086(2) Uani 1 1 d U . .
H27B H -0.0540 0.8539 0.8478 0.103 Uiso 1 1 d R C .
C28B C 0.03944(6) 0.8799(4) 0.68047(14) 0.0283(6) Uani 1 1 d U . .
H28C H 0.0343 0.8537 0.6444 0.034 Uiso 1 1 d R C .
H28D H 0.0337 0.9668 0.6858 0.034 Uiso 1 1 d R . .
C29B C 0.06298(6) 0.6676(4) 0.72387(15) 0.0301(6) Uani 1 1 d U C .
H29C H 0.0688 0.5810 0.7180 0.036 Uiso 1 1 d R . .
H29D H 0.0667 0.6882 0.7612 0.036 Uiso 1 1 d R . .
C30B C 0.07515(6) 0.7618(3) 0.69129(13) 0.0259(6) Uani 1 1 d U . .
C31B C 0.07962(7) 0.7136(4) 0.63642(14) 0.0336(7) Uani 1 1 d U . .
H31B H 0.0856 0.6247 0.6390 0.040 Uiso 1 1 d R . .
C32B C 0.09663(8) 0.7995(4) 0.61304(14) 0.0393(8) Uani 1 1 d U C .
H32B H 0.0899 0.8862 0.6077 0.047 Uiso 1 1 d R . .
C33B C 0.11825(7) 0.8102(4) 0.64993(15) 0.0366(8) Uani 1 1 d U C .
H33B H 0.1291 0.8687 0.6348 0.044 Uiso 1 1 d R . .
C34B C 0.11200(7) 0.8632(4) 0.70120(15) 0.0333(7) Uani 1 1 d U . .
H34C H 0.1257 0.8701 0.7262 0.040 Uiso 1 1 d R C .
H34D H 0.1055 0.9494 0.6957 0.040 Uiso 1 1 d R . .
C35B C 0.15163(7) 0.6885(5) 0.67050(17) 0.0433(9) Uani 0.50 1 d PU D 1
H35C H 0.1552 0.6199 0.6963 0.052 Uiso 0.50 1 d PR D 1
H35D H 0.1556 0.7702 0.6881 0.052 Uiso 0.50 1 d PR D 1
C36B C 0.16691(14) 0.6726(11) 0.6269(3) 0.033(3) Uani 0.50 1 d PU D 1
C37B C 0.17922(16) 0.7794(11) 0.6127(4) 0.0419(19) Uani 0.50 1 d PU D 1
H37B H 0.1787 0.8562 0.6320 0.050 Uiso 0.50 1 d PR D 1
C38B C 0.19199(18) 0.7721(12) 0.5706(5) 0.054(2) Uani 0.50 1 d PU D 1
H38B H 0.1999 0.8451 0.5603 0.064 Uiso 0.50 1 d PR D 1
C39B C 0.19322(17) 0.6584(13) 0.5438(5) 0.048(3) Uani 0.50 1 d PU D 1
H39B H 0.2024 0.6517 0.5158 0.057 Uiso 0.50 1 d PR D 1
C40B C 0.18071(15) 0.5539(10) 0.5585(4) 0.0440(17) Uani 0.50 1 d PU D 1
H40B H 0.1813 0.4756 0.5403 0.053 Uiso 0.50 1 d PR D 1
C41B C 0.16749(14) 0.5640(9) 0.5994(3) 0.0385(15) Uani 0.50 1 d PU D 1
H41B H 0.1587 0.4933 0.6083 0.046 Uiso 0.50 1 d PR D 1
C35D C 0.15163(7) 0.6885(5) 0.67050(17) 0.0433(9) Uani 0.50 1 d PU D 2
H35E H 0.1561 0.6139 0.6928 0.052 Uiso 0.50 1 d PR D 2
H35F H 0.1562 0.7667 0.6895 0.052 Uiso 0.50 1 d PR D 2
C36D C 0.16284(14) 0.6807(9) 0.6199(4) 0.031(3) Uani 0.50 1 d PU D 2
C37D C 0.18456(14) 0.7292(10) 0.6192(4) 0.041(2) Uani 0.50 1 d PU D 2
H37D H 0.1913 0.7748 0.6485 0.050 Uiso 0.50 1 d PR D 2
C38D C 0.19676(16) 0.7132(11) 0.5759(5) 0.050(2) Uani 0.50 1 d PU D 2
H38D H 0.2110 0.7528 0.5744 0.060 Uiso 0.50 1 d PR D 2
C39D C 0.1874(2) 0.6378(14) 0.5351(5) 0.057(3) Uani 0.50 1 d PU D 2
H39D H 0.1963 0.6174 0.5076 0.069 Uiso 0.50 1 d PR D 2
C40D C 0.1661(2) 0.5916(12) 0.5336(4) 0.059(2) Uani 0.50 1 d PU D 2
H40D H 0.1596 0.5471 0.5038 0.070 Uiso 0.50 1 d PR D 2
C41D C 0.15373(16) 0.6115(10) 0.5767(3) 0.0439(17) Uani 0.50 1 d PU D 2
H41D H 0.1389 0.5771 0.5763 0.053 Uiso 0.50 1 d PR D 2
C42B C 0.10531(11) 0.8448(6) 0.52767(19) 0.0573(12) Uani 0.50 1 d PU E 1
H42E H 0.1187 0.8957 0.5409 0.069 Uiso 0.50 1 d PR E 1
H42F H 0.0922 0.9024 0.5211 0.069 Uiso 0.50 1 d PR E 1
C43B C 0.10983(11) 0.7728(7) 0.47724(19) 0.046(2) Uani 0.50 1 d PGU E 1
C44B C 0.13126(10) 0.7803(8) 0.4601(2) 0.060(2) Uani 0.50 1 d PGU E 1
H44B H 0.1432 0.8200 0.4813 0.072 Uiso 0.50 1 d PR E 1
C45B C 0.13520(10) 0.7298(9) 0.4121(3) 0.075(4) Uani 0.50 1 d PGU E 1
H45B H 0.1498 0.7349 0.4004 0.090 Uiso 0.50 1 d PR E 1
C46B C 0.11770(13) 0.6718(8) 0.3811(2) 0.062(2) Uani 0.50 1 d PGU E 1
H46B H 0.1204 0.6372 0.3483 0.074 Uiso 0.50 1 d PR E 1
C47B C 0.09627(11) 0.6642(8) 0.3982(2) 0.057(2) Uani 0.50 1 d PGU E 1
H47B H 0.0843 0.6246 0.3770 0.069 Uiso 0.50 1 d PR E 1
C48B C 0.09234(9) 0.7148(8) 0.4463(2) 0.050(2) Uani 0.50 1 d PGU E 1
H48B H 0.0777 0.7096 0.4579 0.060 Uiso 0.50 1 d PR E 1
C42D C 0.10531(11) 0.8448(6) 0.52767(19) 0.0573(12) Uani 0.50 1 d PU E 2
H42G H 0.1147 0.9114 0.5466 0.069 Uiso 0.50 1 d PR E 2
H42H H 0.0908 0.8850 0.5148 0.069 Uiso 0.50 1 d PR E 2
C43D C 0.11697(11) 0.8051(5) 0.4822(2) 0.045(2) Uani 0.50 1 d PGU E 2
C44D C 0.13140(12) 0.7010(5) 0.48824(17) 0.071(3) Uani 0.50 1 d PGU E 2
H44D H 0.1341 0.6609 0.5213 0.085 Uiso 0.50 1 d PR E 2
C45D C 0.14183(10) 0.6554(6) 0.4460(2) 0.086(4) Uani 0.50 1 d PGU E 2
H45D H 0.1517 0.5843 0.4502 0.103 Uiso 0.50 1 d PR E 2
C46D C 0.13782(13) 0.7140(6) 0.3977(2) 0.056(3) Uani 0.50 1 d PGU E 2
H46D H 0.1450 0.6829 0.3689 0.067 Uiso 0.50 1 d PR E 2
C47D C 0.12339(13) 0.8181(5) 0.39165(17) 0.072(3) Uani 0.50 1 d PGU E 2
H47D H 0.1206 0.8582 0.3586 0.086 Uiso 0.50 1 d PR E 2
C48D C 0.11296(11) 0.8637(5) 0.4339(2) 0.084(4) Uani 0.50 1 d PGU E 2
H48D H 0.1031 0.9348 0.4297 0.101 Uiso 0.50 1 d PR E 2
O1C O -0.06076(5) 0.2111(4) 0.39953(13) 0.0546(9) Uani 1 1 d U . .
O2C O -0.00025(4) 0.2389(3) 0.65700(10) 0.0322(5) Uani 1 1 d U F .
O3C O -0.02497(4) 0.1996(3) 0.74346(12) 0.0343(5) Uani 1 1 d U . .
O4C O -0.00433(5) 0.3741(3) 0.81086(12) 0.0407(6) Uani 1 1 d U G .
O5C O 0.03911(4) 0.3538(2) 0.76413(9) 0.0268(5) Uani 1 1 d U . .
O6C O 0.04168(4) 0.1742(2) 0.71129(11) 0.0294(5) Uani 1 1 d U . .
O7C O 0.06680(4) 0.3833(2) 0.68066(10) 0.0250(4) Uani 1 1 d U G .
O8C O 0.09861(4) 0.2810(3) 0.71565(9) 0.0255(4) Uani 1 1 d U G .
O9C O 0.12987(5) 0.1799(3) 0.64973(11) 0.0364(6) Uani 1 1 d U . .
O10C O 0.10264(6) 0.2406(3) 0.55705(11) 0.0435(7) Uani 1 1 d U . .
C1C C -0.05582(9) 0.1074(5) 0.43370(17) 0.0455(10) Uani 1 1 d U F .
H1C1 H -0.0452 0.0485 0.4187 0.055 Uiso 1 1 d R . .
H1C2 H -0.0698 0.0599 0.4388 0.055 Uiso 1 1 d R . .
C2C C -0.04535(7) 0.1580(4) 0.48484(15) 0.0316(7) Uani 1 1 d U . .
C5C C -0.02690(7) 0.2536(5) 0.58109(17) 0.0401(8) Uani 1 1 d U . .
C3C C -0.05884(14) 0.1739(9) 0.5238(3) 0.0398(16) Uani 0.50 1 d PU F 1
H3C H -0.0745 0.1548 0.5181 0.048 Uiso 0.50 1 d PR F 1
C4C C -0.04985(14) 0.2178(9) 0.5718(3) 0.0392(16) Uani 0.50 1 d PU F 1
H4C H -0.0593 0.2244 0.5993 0.047 Uiso 0.50 1 d PR F 1
C6C C -0.01320(15) 0.2182(10) 0.5427(4) 0.0446(17) Uani 0.50 1 d PU F 1
H6C H 0.0027 0.2242 0.5500 0.054 Uiso 0.50 1 d PR F 1
C7C C -0.02189(16) 0.1742(10) 0.4949(4) 0.0426(16) Uani 0.50 1 d PU F 1
H7C H -0.0121 0.1551 0.4689 0.051 Uiso 0.50 1 d PR F 1
C3E C -0.03827(14) 0.0832(7) 0.5265(3) 0.0311(13) Uani 0.50 1 d PU F 2
H3E H -0.0394 -0.0066 0.5229 0.037 Uiso 0.50 1 d PR F 2
C4E C -0.02934(15) 0.1338(8) 0.5741(3) 0.0362(15) Uani 0.50 1 d PU F 2
H4E H -0.0249 0.0775 0.6021 0.043 Uiso 0.50 1 d PR F 2
C6E C -0.03389(14) 0.3435(8) 0.5381(3) 0.0320(14) Uani 0.50 1 d PU F 2
H6E H -0.0319 0.4328 0.5424 0.038 Uiso 0.50 1 d PR F 2
C7E C -0.04341(12) 0.2914(8) 0.4905(3) 0.0287(12) Uani 0.50 1 d PU F 2
H7E H -0.0486 0.3457 0.4624 0.034 Uiso 0.50 1 d PR F 2
C8C C -0.01823(9) 0.3137(6) 0.63183(19) 0.0531(12) Uani 1 1 d U F .
H8C1 H -0.0126 0.4004 0.6254 0.064 Uiso 1 1 d R . .
H8C2 H -0.0306 0.3213 0.6546 0.064 Uiso 1 1 d R . .
C9C C 0.00703(6) 0.2893(4) 0.70686(13) 0.0257(6) Uani 1 1 d U . .
H9C H 0.0005 0.3764 0.7097 0.031 Uiso 1 1 d R G .
C10C C -0.00105(5) 0.2058(4) 0.74982(14) 0.0261(6) Uani 1 1 d U G .
H10C H 0.0052 0.1181 0.7465 0.031 Uiso 1 1 d R . .
C11C C 0.00715(6) 0.2584(4) 0.80313(14) 0.0299(7) Uani 1 1 d U . .
H11C H 0.0036 0.1958 0.8304 0.036 Uiso 1 1 d R G .
C12C C 0.03246(7) 0.2783(4) 0.80658(15) 0.0341(7) Uani 1 1 d U G .
H12E H 0.0375 0.3209 0.8399 0.041 Uiso 1 1 d R . .
H12F H 0.0401 0.1945 0.8063 0.041 Uiso 1 1 d R . .
C13C C 0.03296(5) 0.2990(3) 0.71466(14) 0.0245(6) Uani 1 1 d U G .
C14C C -0.03414(12) 0.0917(8) 0.7262(3) 0.0338(15) Uani 0.50 1 d PU G 1
H14G H -0.0243 0.0207 0.7396 0.041 Uiso 0.50 1 d PR G 1
H14H H -0.0346 0.0908 0.6877 0.041 Uiso 0.50 1 d PR G 1
C15C C -0.05786(6) 0.0685(4) 0.74158(16) 0.0318(7) Uani 0.50 1 d PU G 1
C16C C -0.06664(14) -0.0458(8) 0.7465(3) 0.0390(15) Uani 0.50 1 d PU G 1
H16C H -0.0580 -0.1185 0.7391 0.047 Uiso 0.50 1 d PR G 1
C17C C -0.08834(14) -0.0621(8) 0.7619(4) 0.0404(16) Uani 0.50 1 d PU G 1
H17C H -0.0945 -0.1451 0.7644 0.048 Uiso 0.50 1 d PR G 1
C18C C -0.10091(12) 0.0444(9) 0.7736(3) 0.0375(15) Uani 0.50 1 d PU G 1
H18C H -0.1153 0.0346 0.7860 0.045 Uiso 0.50 1 d PR G 1
C19C C -0.09212(12) 0.1657(8) 0.7668(3) 0.0360(15) Uani 0.50 1 d PU G 1
H19C H -0.1009 0.2381 0.7738 0.043 Uiso 0.50 1 d PR G 1
C20C C -0.07079(12) 0.1834(7) 0.7502(3) 0.0299(13) Uani 0.50 1 d PU G 1
H20C H -0.0649 0.2658 0.7445 0.036 Uiso 0.50 1 d PR G 1
C14E C -0.03536(11) 0.0936(8) 0.7690(3) 0.0325(14) Uani 0.50 1 d PU G 2
H14I H -0.0369 0.1153 0.8058 0.039 Uiso 0.50 1 d PR G 2
H14J H -0.0258 0.0169 0.7681 0.039 Uiso 0.50 1 d PR G 2
C15E C -0.05786(6) 0.0685(4) 0.74158(16) 0.0318(7) Uani 0.50 1 d PU G 2
C16E C -0.06034(13) 0.0404(9) 0.6891(3) 0.0377(15) Uani 0.50 1 d PU G 2
H16E H -0.0476 0.0458 0.6697 0.045 Uiso 0.50 1 d PR G 2
C17E C -0.08123(14) 0.0032(10) 0.6638(4) 0.0472(19) Uani 0.50 1 d PU G 2
H17E H -0.0828 -0.0101 0.6272 0.057 Uiso 0.50 1 d PR G 2
C18E C -0.09978(14) -0.0134(10) 0.6921(4) 0.0463(18) Uani 0.50 1 d PU G 2
H18E H -0.1140 -0.0380 0.6749 0.056 Uiso 0.50 1 d PR G 2
C19E C -0.09746(13) 0.0057(11) 0.7454(4) 0.049(2) Uani 0.50 1 d PU G 2
H19E H -0.1100 -0.0057 0.7650 0.058 Uiso 0.50 1 d PR G 2
C20E C -0.07641(12) 0.0419(8) 0.7702(3) 0.0356(14) Uani 0.50 1 d PU G 2
H20E H -0.0746 0.0490 0.8070 0.043 Uiso 0.50 1 d PR G 2
C21C C -0.00617(11) 0.4019(5) 0.8649(2) 0.0628(15) Uani 1 1 d U . .
H21E H -0.0117 0.4901 0.8681 0.075 Uiso 1 1 d R G .
H21F H 0.0090 0.3965 0.8842 0.075 Uiso 1 1 d R . .
C22C C -0.02178(11) 0.3111(5) 0.88921(19) 0.0606(14) Uani 1 1 d U G .
C23C C -0.01417(11) 0.2387(5) 0.9313(2) 0.0615(13) Uani 1 1 d U . .
H23C H 0.0011 0.2455 0.9458 0.074 Uiso 1 1 d R G .
C24C C -0.02883(12) 0.1550(6) 0.9529(3) 0.0680(14) Uani 1 1 d U G .
H24C H -0.0233 0.1045 0.9819 0.082 Uiso 1 1 d R . .
C25C C -0.05090(11) 0.1438(6) 0.9332(2) 0.0617(13) Uani 1 1 d U . .
H25C H -0.0607 0.0866 0.9485 0.074 Uiso 1 1 d R G .
C26C C -0.05865(14) 0.2149(8) 0.8917(2) 0.084(2) Uani 1 1 d U G .
H26C H -0.0739 0.2073 0.8773 0.101 Uiso 1 1 d R . .
C27C C -0.04408(14) 0.3003(8) 0.8696(2) 0.089(2) Uani 1 1 d U . .
H27C H -0.0497 0.3513 0.8408 0.107 Uiso 1 1 d R G .
C28C C 0.04241(6) 0.3819(3) 0.67410(13) 0.0254(6) Uani 1 1 d U . .
H28E H 0.0372 0.3495 0.6389 0.030 Uiso 1 1 d R G .
H28F H 0.0367 0.4698 0.6770 0.030 Uiso 1 1 d R . .
C29C C 0.06568(6) 0.1717(4) 0.72011(15) 0.0282(6) Uani 1 1 d U G .
H29E H 0.0709 0.0839 0.7143 0.034 Uiso 1 1 d R . .
H29F H 0.0701 0.1934 0.7570 0.034 Uiso 1 1 d R . .
C30C C 0.07776(5) 0.2625(3) 0.68545(13) 0.0235(6) Uani 1 1 d U . .
C31C C 0.08189(6) 0.2103(4) 0.63103(14) 0.0308(7) Uani 1 1 d U . .
H31C H 0.0877 0.1211 0.6345 0.037 Uiso 1 1 d R . .
C32C C 0.09895(7) 0.2937(4) 0.60647(14) 0.0344(7) Uani 1 1 d U G .
H32C H 0.0924 0.3809 0.6009 0.041 Uiso 1 1 d R . .
C33C C 0.12071(7) 0.3037(4) 0.64248(15) 0.0336(7) Uani 1 1 d U G .
H33C H 0.1317 0.3602 0.6266 0.040 Uiso 1 1 d R . .
C34C C 0.11473(6) 0.3604(4) 0.69354(14) 0.0285(6) Uani 1 1 d U . .
H34E H 0.1285 0.3679 0.7181 0.034 Uiso 1 1 d R G .
H34F H 0.1083 0.4466 0.6873 0.034 Uiso 1 1 d R . .
C35C C 0.15359(7) 0.1783(5) 0.66501(18) 0.0456(9) Uani 0.50 1 d PU H 1
H35G H 0.1574 0.1074 0.6896 0.055 Uiso 0.50 1 d PR H 1
H35H H 0.1583 0.2591 0.6826 0.055 Uiso 0.50 1 d PR H 1
C36C C 0.16606(19) 0.1616(11) 0.6146(4) 0.041(3) Uani 0.50 1 d PU H 1
C37C C 0.18638(15) 0.2260(11) 0.6120(4) 0.045(2) Uani 0.50 1 d PU H 1
H37C H 0.1919 0.2811 0.6396 0.054 Uiso 0.50 1 d PR H 1
C38C C 0.19890(15) 0.2110(12) 0.5683(5) 0.048(2) Uani 0.50 1 d PU H 1
H38C H 0.2128 0.2549 0.5674 0.057 Uiso 0.50 1 d PR H 1
C39C C 0.1912(2) 0.1361(12) 0.5274(4) 0.055(3) Uani 0.50 1 d PU H 1
H39C H 0.2003 0.1200 0.4998 0.066 Uiso 0.50 1 d PR H 1
C40C C 0.1699(2) 0.0827(13) 0.5274(4) 0.063(3) Uani 0.50 1 d PU H 1
H40C H 0.1638 0.0337 0.4985 0.075 Uiso 0.50 1 d PR H 1
C41C C 0.15722(18) 0.0998(12) 0.5696(4) 0.059(3) Uani 0.50 1 d PU H 1
H41C H 0.1421 0.0701 0.5674 0.071 Uiso 0.50 1 d PR H 1
C35E C 0.15359(7) 0.1783(5) 0.66501(18) 0.0456(9) Uani 0.50 1 d PU H 2
H35I H 0.1572 0.1005 0.6859 0.055 Uiso 0.50 1 d PR H 2
H35J H 0.1574 0.2523 0.6876 0.055 Uiso 0.50 1 d PR H 2
C36E C 0.16855(16) 0.1796(9) 0.6233(4) 0.031(2) Uani 0.50 1 d PU H 2
C37E C 0.18049(15) 0.2772(10) 0.6102(3) 0.0370(17) Uani 0.50 1 d PU H 2
H37E H 0.1798 0.3546 0.6290 0.044 Uiso 0.50 1 d PR H 2
C38E C 0.19433(17) 0.2701(10) 0.5700(4) 0.046(2) Uani 0.50 1 d PU H 2
H38E H 0.2027 0.3425 0.5610 0.056 Uiso 0.50 1 d PR H 2
C39E C 0.19610(18) 0.1566(11) 0.5437(4) 0.045(3) Uani 0.50 1 d PU H 2
H39E H 0.2049 0.1526 0.5149 0.054 Uiso 0.50 1 d PR H 2
C40E C 0.18459(14) 0.0485(9) 0.5587(3) 0.0389(15) Uani 0.50 1 d PU H 2
H40E H 0.1862 -0.0305 0.5415 0.047 Uiso 0.50 1 d PR H 2
C41E C 0.17097(12) 0.0579(8) 0.5997(3) 0.0341(14) Uani 0.50 1 d PU H 2
H41E H 0.1635 -0.0149 0.6116 0.041 Uiso 0.50 1 d PR H 2
C42C C 0.10810(11) 0.3346(5) 0.52126(17) 0.0542(12) Uani 0.50 1 d PU I 1
H42I H 0.1179 0.3997 0.5399 0.065 Uiso 0.50 1 d PR I 1
H42J H 0.0940 0.3772 0.5068 0.065 Uiso 0.50 1 d PR I 1
C43C C 0.12022(17) 0.2812(9) 0.4764(3) 0.040(2) Uani 0.50 1 d PU I 1
C44C C 0.13485(18) 0.1846(12) 0.4838(4) 0.055(2) Uani 0.50 1 d PU I 1
H44C H 0.1386 0.1514 0.5177 0.066 Uiso 0.50 1 d PR I 1
C45C C 0.1445(2) 0.1344(12) 0.4420(4) 0.060(3) Uani 0.50 1 d PU I 1
H45C H 0.1548 0.0650 0.4475 0.072 Uiso 0.50 1 d PR I 1
C46C C 0.14007(19) 0.1812(11) 0.3930(4) 0.051(2) Uani 0.50 1 d PU I 1
H46C H 0.1470 0.1461 0.3645 0.061 Uiso 0.50 1 d PR I 1
C47C C 0.1251(2) 0.2820(13) 0.3857(4) 0.066(3) Uani 0.50 1 d PU I 1
H47C H 0.1212 0.3155 0.3518 0.079 Uiso 0.50 1 d PR I 1
C48C C 0.1155(2) 0.3320(12) 0.4281(4) 0.068(3) Uani 0.50 1 d PU I 1
H48C H 0.1056 0.4031 0.4236 0.082 Uiso 0.50 1 d PR I 1
C42E C 0.10810(11) 0.3346(5) 0.52126(17) 0.0542(12) Uani 0.50 1 d PU I 2
H42K H 0.1223 0.3770 0.5342 0.065 Uiso 0.50 1 d PR I 2
H42L H 0.0959 0.3989 0.5171 0.065 Uiso 0.50 1 d PR I 2
C43E C 0.11061(18) 0.2693(10) 0.4693(3) 0.042(2) Uani 0.50 1 d PU I 2
C44E C 0.13169(19) 0.2687(13) 0.4525(4) 0.060(2) Uani 0.50 1 d PU I 2
H44E H 0.1441 0.3027 0.4739 0.072 Uiso 0.50 1 d PR I 2
C45E C 0.1350(3) 0.2182(17) 0.4037(5) 0.076(4) Uani 0.50 1 d PU I 2
H45E H 0.1497 0.2159 0.3927 0.091 Uiso 0.50 1 d PR I 2
C46E C 0.1179(2) 0.1738(13) 0.3731(4) 0.068(3) Uani 0.50 1 d PU I 2
H46E H 0.1205 0.1427 0.3397 0.081 Uiso 0.50 1 d PR I 2
C47E C 0.0963(2) 0.1714(12) 0.3879(3) 0.058(2) Uani 0.50 1 d PU I 2
H47E H 0.0842 0.1356 0.3659 0.069 Uiso 0.50 1 d PR I 2
C48E C 0.09285(17) 0.2230(10) 0.4363(3) 0.0474(19) Uani 0.50 1 d PU I 2
H48E H 0.0780 0.2266 0.4466 0.057 Uiso 0.50 1 d PR I 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 0.0000 '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'
O O 0.0106 0.0000 '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
C79A O1A C1A 115.9(3) . .
C9A O2A C8A 112.8(3) . .
C10A O3A C14A 114.0(3) . .
C21A O4A C11A 113.6(3) . .
C13A O5A C12A 112.8(3) . .
C13A O6A C29A 111.1(3) . .
C30A O7A C28A 116.4(2) . .
C30A O8A C34A 116.1(3) . .
C33A O9A C35A 113.8(3) . .
C42A O10A C32A 112.1(9) . .
C42A O10A C42Z 17.0(10) . .
C32A O10A C42Z 112.6(9) . .
C49A O11A C31A 118.2(3) . .
C57A O12A C56A 110.0(3) . .
C62A O13A C58A 112.5(3) . .
C59A O14A C69A 113.4(3) . .
C61A O15A C60A 113.2(3) . .
C61A O16A C77A 112.4(3) . .
C78A O17A C76A 117.2(3) . .
C78A O18A C82A 116.0(3) . .
C81A O19A C83A 113.2(3) . .
C80A O20A C90A 112.1(3) . .
O1A C1A C2A 110.1(3) . .
O1A C1A H1A1 109.6 . .
C2A C1A H1A1 109.6 . .
O1A C1A H1A2 109.6 . .
C2A C1A H1A2 109.6 . .
H1A1 C1A H1A2 108.1 . .
C7A C2A C3A 118.9(3) . .
C7A C2A C1A 123.5(3) . .
C3A C2A C1A 117.7(3) . .
C4A C3A C2A 120.4(3) . .
C4A C3A H3A 119.8 . .
C2A C3A H3A 119.8 . .
C3A C4A C5A 120.4(3) . .
C3A C4A H4A 119.8 . .
C5A C4A H4A 119.8 . .
C6A C5A C4A 117.8(3) . .
C6A C5A C8A 120.6(3) . .
C4A C5A C8A 121.5(3) . .
C5A C6A C7A 121.7(3) . .
C5A C6A H6A 119.2 . .
C7A C6A H6A 119.1 . .
C2A C7A C6A 120.8(3) . .
C2A C7A H7A 119.5 . .
C6A C7A H7A 119.7 . .
O2A C8A C5A 110.2(3) . .
O2A C8A H8A1 109.5 . .
C5A C8A H8A1 109.6 . .
O2A C8A H8A2 109.7 . .
C5A C8A H8A2 109.6 . .
H8A1 C8A H8A2 108.1 . .
O2A C9A C10A 110.9(3) . .
O2A C9A C13A 110.3(3) . .
C10A C9A C13A 108.7(3) . .
O2A C9A H9A 109.0 . .
C10A C9A H9A 108.9 . .
C13A C9A H9A 109.0 . .
O3A C10A C11A 108.5(3) . .
O3A C10A C9A 111.1(3) . .
C11A C10A C9A 111.3(3) . .
O3A C10A H10A 108.6 . .
C11A C10A H10A 108.6 . .
C9A C10A H10A 108.7 . .
O4A C11A C12A 111.4(3) . .
O4A C11A C10A 108.4(3) . .
C12A C11A C10A 109.0(3) . .
O4A C11A H11A 109.4 . .
C12A C11A H11A 109.3 . .
C10A C11A H11A 109.4 . .
O5A C12A C11A 111.7(3) . .
O5A C12A H12A 109.3 . .
C11A C12A H12A 109.3 . .
O5A C12A H12B 109.3 . .
C11A C12A H12B 109.3 . .
H12A C12A H12B 107.9 . .
O5A C13A O6A 111.2(3) . .
O5A C13A C28A 108.1(3) . .
O6A C13A C28A 108.6(3) . .
O5A C13A C9A 108.6(3) . .
O6A C13A C9A 107.6(3) . .
C28A C13A C9A 112.8(3) . .
O3A C14A C15A 110.8(3) . .
O3A C14A H14A 109.4 . .
C15A C14A H14A 109.5 . .
O3A C14A H14B 109.5 . .
C15A C14A H14B 109.5 . .
H14A C14A H14B 108.1 . .
C16A C15A C20A 118.7(4) . .
C16A C15A C14A 122.6(4) . .
C20A C15A C14A 118.7(4) . .
C17A C16A C15A 120.0(4) . .
C17A C16A H16A 120.0 . .
C15A C16A H16A 119.9 . .
C18A C17A C16A 121.7(4) . .
C18A C17A H17A 119.2 . .
C16A C17A H17A 119.1 . .
C17A C18A C19A 119.4(4) . .
C17A C18A H18A 120.2 . .
C19A C18A H18A 120.3 . .
C20A C19A C18A 119.7(5) . .
C20A C19A H19A 120.2 . .
C18A C19A H19A 120.2 . .
C19A C20A C15A 120.3(4) . .
C19A C20A H20A 119.8 . .
C15A C20A H20A 119.9 . .
O4A C21A C22A 113.0(3) . .
O4A C21A H21A 109.1 . .
C22A C21A H21A 109.0 . .
O4A C21A H21B 108.9 . .
C22A C21A H21B 109.0 . .
H21A C21A H21B 107.8 . .
C27A C22A C23A 119.0(4) . .
C27A C22A C21A 120.7(4) . .
C23A C22A C21A 120.3(4) . .
C24A C23A C22A 120.0(4) . .
C24A C23A H23A 119.9 . .
C22A C23A H23A 120.1 . .
C23A C24A C25A 121.0(4) . .
C23A C24A H24A 119.5 . .
C25A C24A H24A 119.5 . .
C24A C25A C26A 119.2(5) . .
C24A C25A H25A 120.4 . .
C26A C25A H25A 120.3 . .
C27A C26A C25A 120.3(5) . .
C27A C26A H26A 119.9 . .
C25A C26A H26A 119.8 . .
C26A C27A C22A 120.5(4) . .
C26A C27A H27A 119.8 . .
C22A C27A H27A 119.8 . .
O7A C28A C13A 110.9(3) . .
O7A C28A H28A 109.4 . .
C13A C28A H28A 109.4 . .
O7A C28A H28B 109.5 . .
C13A C28A H28B 109.6 . .
H28A C28A H28B 108.0 . .
O6A C29A C30A 114.1(3) . .
O6A C29A H29A 108.7 . .
C30A C29A H29A 108.7 . .
O6A C29A H29B 108.8 . .
C30A C29A H29B 108.8 . .
H29A C29A H29B 107.6 . .
O8A C30A O7A 107.3(3) . .
O8A C30A C29A 101.4(3) . .
O7A C30A C29A 112.5(3) . .
O8A C30A C31A 110.6(3) . .
O7A C30A C31A 109.6(3) . .
C29A C30A C31A 115.0(3) . .
O11A C31A C32A 108.9(3) . .
O11A C31A C30A 109.1(3) . .
C32A C31A C30A 111.0(3) . .
O11A C31A H31A 109.3 . .
C32A C31A H31A 109.3 . .
C30A C31A H31A 109.3 . .
O10A C32A C31A 107.6(3) . .
O10A C32A C33A 111.8(3) . .
C31A C32A C33A 110.9(3) . .
O10A C32A H32A 108.8 . .
C31A C32A H32A 108.9 . .
C33A C32A H32A 108.8 . .
O9A C33A C34A 111.2(3) . .
O9A C33A C32A 107.9(3) . .
C34A C33A C32A 107.5(3) . .
O9A C33A H33A 110.1 . .
C34A C33A H33A 110.1 . .
C32A C33A H33A 110.1 . .
O8A C34A C33A 110.1(3) . .
O8A C34A H34A 109.6 . .
C33A C34A H34A 109.6 . .
O8A C34A H34B 109.7 . .
C33A C34A H34B 109.7 . .
H34A C34A H34B 108.2 . .
O9A C35A C36A 111.1(3) . .
O9A C35A H35A 109.5 . .
C36A C35A H35A 109.4 . .
O9A C35A H35B 109.4 . .
C36A C35A H35B 109.4 . .
H35A C35A H35B 108.0 . .
C37A C36A C41A 118.4(3) . .
C37A C36A C35A 121.7(4) . .
C41A C36A C35A 119.9(4) . .
C36A C37A C38A 121.2(4) . .
C36A C37A H37A 119.5 . .
C38A C37A H37A 119.4 . .
C37A C38A C39A 119.6(4) . .
C37A C38A H38A 120.3 . .
C39A C38A H38A 120.1 . .
C40A C39A C38A 119.8(4) . .
C40A C39A H39A 120.0 . .
C38A C39A H39A 120.2 . .
C39A C40A C41A 120.0(4) . .
C39A C40A H40A 120.0 . .
C41A C40A H40A 120.0 . .
C40A C41A C36A 120.9(4) . .
C40A C41A H41A 119.5 . .
C36A C41A H41A 119.6 . .
O10A C42A C43A 105.8(13) . .
O10A C42A H42A 110.4 . .
C43A C42A H42A 110.5 . .
O10A C42A H42B 110.6 . .
C43A C42A H42B 110.7 . .
H42A C42A H42B 108.8 . .
O10A C42A H42C 139.0 . .
C43A C42A H42C 114.9 . .
H42A C42A H42C 60.5 . .
H42B C42A H42C 50.2 . .
O10A C42A H42D 93.9 . .
C43A C42A H42D 85.8 . .
H42A C42A H42D 36.0 . .
H42B C42A H42D 144.2 . .
H42C C42A H42D 94.2 . .
C44A C43A C48A 120.9(10) . .
C44A C43A C42A 128.6(10) . .
C48A C43A C42A 110.1(10) . .
C43A C44A C45A 124.7(14) . .
C43A C44A H44A 117.6 . .
C45A C44A H44A 117.6 . .
C43A C44A H48Z 109.9 . .
C45A C44A H48Z 115.4 . .
H44A C44A H48Z 34.8 . .
C44A C45A C46A 115.6(19) . .
C44A C45A H45A 122.1 . .
C46A C45A H45A 122.3 . .
C44A C45A H47Z 116.8 . .
C46A C45A H47Z 110.7 . .
H45A C45A H47Z 40.5 . .
C47A C46A C45A 123(2) . .
C47A C46A H46A 118.5 . .
C45A C46A H46A 118.4 . .
C47A C46A H46Z 132.5 . .
C45A C46A H46Z 104.1 . .
H46A C46A H46Z 15.7 . .
C46A C47A C48A 122.6(19) . .
C46A C47A H47A 118.8 . .
C48A C47A H47A 118.6 . .
C46A C47A H45Z 110.2 . .
C48A C47A H45Z 108.8 . .
H47A C47A H45Z 47.1 . .
C47A C48A C43A 113.0(14) . .
C47A C48A H48A 123.7 . .
C43A C48A H48A 123.4 . .
C47A C48A H44Z 112.9 . .
C43A C48A H44Z 103.5 . .
H48A C48A H44Z 56.0 . .
O10A C42Z H42A 115.0 . .
O10A C42Z H42B 87.6 . .
H42A C42Z H42B 88.2 . .
O10A C42Z H42C 110.1 . .
H42A C42Z H42C 58.0 . .
H42B C42Z H42C 32.3 . .
O10A C42Z H42D 109.5 . .
H42A C42Z H42D 51.4 . .
H42B C42Z H42D 139.5 . .
H42C C42Z H42D 108.1 . .
C45Z C44Z H48A 112.0 . .
C45Z C44Z H44Z 116.4 . .
H48A C44Z H44Z 43.6 . .
C44Z C45Z C46Z 119.3(17) . .
C44Z C45Z H47A 121.1 . .
C46Z C45Z H47A 103.4 . .
C44Z C45Z H45Z 120.6 . .
C46Z C45Z H45Z 120.0 . .
H47A C45Z H45Z 42.8 . .
C47Z C46Z C45Z 113.3(19) . .
C47Z C46Z H46A 144.0 . .
C45Z C46Z H46A 102.7 . .
C47Z C46Z H46Z 123.4 . .
C45Z C46Z H46Z 123.3 . .
H46A C46Z H46Z 20.6 . .
C46Z C47Z C48Z 125.7(19) . .
C46Z C47Z H45A 105.5 . .
C48Z C47Z H45A 111.5 . .
C46Z C47Z H47Z 117.1 . .
C48Z C47Z H47Z 117.3 . .
H45A C47Z H47Z 45.7 . .
C47Z C48Z H44A 116.9 . .
C47Z C48Z H48Z 121.9 . .
H44A C48Z H48Z 42.8 . .
O11A C49A C50A 108.6(4) . .
O11A C49A H49A 109.9 . .
C50A C49A H49A 109.9 . .
O11A C49A H49B 110.1 . .
C50A C49A H49B 110.1 . .
H49A C49A H49B 108.4 . .
C55A C50A C51A 118.7(4) . .
C55A C50A C49A 121.6(4) . .
C51A C50A C49A 119.5(5) . .
C50A C51A C52A 120.8(4) . .
C50A C51A H51A 119.6 . .
C52A C51A H51A 119.6 . .
C51A C52A C53A 119.8(4) . .
C51A C52A H52A 120.1 . .
C53A C52A H52A 120.1 . .
C54A C53A C52A 119.4(4) . .
C54A C53A C56A 118.4(4) . .
C52A C53A C56A 121.7(4) . .
C53A C54A C55A 120.8(4) . .
C53A C54A H54A 119.5 . .
C55A C54A H54A 119.7 . .
C50A C55A C54A 120.4(3) . .
C50A C55A H55A 119.9 . .
C54A C55A H55A 119.7 . .
O12A C56A C53A 111.6(3) . .
O12A C56A H56A 109.1 . .
C53A C56A H56A 109.3 . .
O12A C56A H56B 109.5 . .
C53A C56A H56B 109.4 . .
H56A C56A H56B 107.9 . .
O12A C57A C58A 111.4(3) . .
O12A C57A C61A 111.1(3) . .
C58A C57A C61A 109.6(3) . .
O12A C57A H57A 108.3 . .
C58A C57A H57A 108.2 . .
C61A C57A H57A 108.2 . .
O13A C58A C57A 106.4(3) . .
O13A C58A C59A 113.7(3) . .
C57A C58A C59A 110.4(3) . .
O13A C58A H58A 108.8 . .
C57A C58A H58A 108.7 . .
C59A C58A H58A 108.7 . .
O14A C59A C58A 107.5(3) . .
O14A C59A C60A 112.3(4) . .
C58A C59A C60A 108.7(3) . .
O14A C59A H59A 109.5 . .
C58A C59A H59A 109.5 . .
C60A C59A H59A 109.4 . .
O15A C60A C59A 112.0(3) . .
O15A C60A H60A 109.2 . .
C59A C60A H60A 109.3 . .
O15A C60A H60B 109.1 . .
C59A C60A H60B 109.2 . .
H60A C60A H60B 107.9 . .
O16A C61A O15A 111.1(3) . .
O16A C61A C76A 109.6(3) . .
O15A C61A C76A 107.7(3) . .
O16A C61A C57A 107.6(3) . .
O15A C61A C57A 108.8(3) . .
C76A C61A C57A 112.0(3) . .
O13A C62A C63A 108.6(3) . .
O13A C62A H62A 110.0 . .
C63A C62A H62A 110.0 . .
O13A C62A H62B 110.0 . .
C63A C62A H62B 109.9 . .
H62A C62A H62B 108.4 . .
C68A C63A C64A 119.7(4) . .
C68A C63A C62A 121.5(4) . .
C64A C63A C62A 118.8(4) . .
C65A C64A C63A 119.7(5) . .
C65A C64A H64A 120.0 . .
C63A C64A H64A 120.3 . .
C66A C65A C64A 120.1(5) . .
C66A C65A H65A 119.9 . .
C64A C65A H65A 120.0 . .
C67A C66A C65A 120.3(5) . .
C67A C66A H66A 119.9 . .
C65A C66A H66A 119.8 . .
C66A C67A C68A 120.5(5) . .
C66A C67A H67A 119.7 . .
C68A C67A H67A 119.8 . .
C63A C68A C67A 119.8(4) . .
C63A C68A H68A 120.2 . .
C67A C68A H68A 120.0 . .
O14A C69A C70A 112.2(3) . .
O14A C69A H69A 109.1 . .
C70A C69A H69A 109.2 . .
O14A C69A H69B 109.2 . .
C70A C69A H69B 109.1 . .
H69A C69A H69B 107.9 . .
C75A C70A C71A 118.7(4) . .
C75A C70A C69A 121.4(4) . .
C71A C70A C69A 119.8(4) . .
C72A C71A C70A 120.6(5) . .
C72A C71A H71A 119.7 . .
C70A C71A H71A 119.8 . .
C73A C72A C71A 120.8(5) . .
C73A C72A H72A 119.6 . .
C71A C72A H72A 119.6 . .
C72A C73A C74A 119.5(5) . .
C72A C73A H73A 120.2 . .
C74A C73A H73A 120.4 . .
C73A C74A C75A 120.1(5) . .
C73A C74A H74A 119.9 . .
C75A C74A H74A 120.0 . .
C70A C75A C74A 120.4(4) . .
C70A C75A H75A 119.8 . .
C74A C75A H75A 119.8 . .
O17A C76A C61A 111.9(3) . .
O17A C76A H76A 109.3 . .
C61A C76A H76A 109.2 . .
O17A C76A H76B 109.2 . .
C61A C76A H76B 109.2 . .
H76A C76A H76B 107.9 . .
O16A C77A C78A 114.1(3) . .
O16A C77A H77A 108.8 . .
C78A C77A H77A 108.7 . .
O16A C77A H77B 108.7 . .
C78A C77A H77B 108.7 . .
H77A C77A H77B 107.6 . .
O18A C78A O17A 107.1(3) . .
O18A C78A C77A 101.6(3) . .
O17A C78A C77A 110.9(3) . .
O18A C78A C79A 109.8(3) . .
O17A C78A C79A 110.8(3) . .
C77A C78A C79A 115.9(3) . .
O1A C79A C80A 111.2(3) . .
O1A C79A C78A 106.2(3) . .
C80A C79A C78A 109.8(3) . .
O1A C79A H79A 109.9 . .
C80A C79A H79A 109.9 . .
C78A C79A H79A 109.8 . .
O20A C80A C79A 109.6(3) . .
O20A C80A C81A 112.9(3) . .
C79A C80A C81A 109.6(3) . .
O20A C80A H80A 108.2 . .
C79A C80A H80A 108.2 . .
C81A C80A H80A 108.3 . .
O19A C81A C82A 111.5(3) . .
O19A C81A C80A 107.8(3) . .
C82A C81A C80A 108.2(3) . .
O19A C81A H81A 109.8 . .
C82A C81A H81A 109.8 . .
C80A C81A H81A 109.8 . .
O18A C82A C81A 109.8(3) . .
O18A C82A H82A 109.6 . .
C81A C82A H82A 109.7 . .
O18A C82A H82B 109.7 . .
C81A C82A H82B 109.7 . .
H82A C82A H82B 108.2 . .
O19A C83A C84A 113.6(3) . .
O19A C83A H83A 108.8 . .
C84A C83A H83A 108.7 . .
O19A C83A H83B 109.0 . .
C84A C83A H83B 109.0 . .
H83A C83A H83B 107.7 . .
C85A C84A C89A 118.9(4) . .
C85A C84A C83A 121.0(4) . .
C89A C84A C83A 120.0(4) . .
C84A C85A C86A 120.7(5) . .
C84A C85A H85A 119.7 . .
C86A C85A H85A 119.6 . .
C87A C86A C85A 122.0(5) . .
C87A C86A H86A 118.9 . .
C85A C86A H86A 119.1 . .
C86A C87A C88A 118.1(5) . .
C86A C87A H87A 120.9 . .
C88A C87A H87A 121.0 . .
C89A C88A C87A 120.2(5) . .
C89A C88A H88A 120.0 . .
C87A C88A H88A 119.8 . .
C84A C89A C88A 120.1(4) . .
C84A C89A H89A 120.0 . .
C88A C89A H89A 119.9 . .
O20A C90A C91A 111.2(4) . .
O20A C90A H90A 109.5 . .
C91A C90A H90A 109.4 . .
O20A C90A H90B 109.4 . .
C91A C90A H90B 109.3 . .
H90A C90A H90B 108.0 . .
C92A C91A C96A 118.9(4) . .
C92A C91A C90A 121.3(4) . .
C96A C91A C90A 119.8(4) . .
C91A C92A C93A 120.7(5) . .
C91A C92A H92A 119.7 . .
C93A C92A H92A 119.6 . .
C94A C93A C92A 119.8(5) . .
C94A C93A H93A 120.1 . .
C92A C93A H93A 120.2 . .
C95A C94A C93A 119.7(5) . .
C95A C94A H94A 120.2 . .
C93A C94A H94A 120.1 . .
C96A C95A C94A 121.1(5) . .
C96A C95A H95A 119.5 . .
C94A C95A H95A 119.4 . .
C95A C96A C91A 119.8(5) . .
C95A C96A H96A 120.1 . .
C91A C96A H96A 120.1 . .
C1B O1B C31B 118.8(4) . 2_556
C9B O2B C8B 111.1(3) . .
C14B O3B C10B 113.2(4) . .
C14B O3B C14D 53.4(5) . .
C10B O3B C14D 118.1(4) . .
C11B O4B C21B 114.3(4) . .
C13B O5B C12B 112.9(3) . .
C13B O6B C29B 111.3(3) . .
C30B O7B C28B 117.2(3) . .
C30B O8B C34B 116.5(3) . .
C33B O9B C35B 113.9(4) . .
C42B O10B C32B 112.6(4) . .
O1B C1B C2B 110.4(4) . .
O1B C1B H1B1 109.6 . .
C2B C1B H1B1 109.6 . .
O1B C1B H1B2 109.5 . .
C2B C1B H1B2 109.5 . .
H1B1 C1B H1B2 108.1 . .
C7D C2B C3D 120.7(6) . .
C7D C2B C3B 72.8(6) . .
C3D C2B C3B 70.9(5) . .
C7D C2B C7B 71.1(6) . .
C3D C2B C7B 85.0(5) . .
C3B C2B C7B 116.1(5) . .
C7D C2B C1B 122.4(5) . .
C3D C2B C1B 116.8(5) . .
C3B C2B C1B 124.8(5) . .
C7B C2B C1B 118.9(4) . .
C4B C5B C6D 72.5(6) . .
C4B C5B C6B 121.2(6) . .
C6D C5B C6B 71.5(6) . .
C4B C5B C4D 70.4(6) . .
C6D C5B C4D 116.3(6) . .
C6B C5B C4D 86.2(5) . .
C4B C5B C8B 123.2(5) . .
C6D C5B C8B 123.9(5) . .
C6B C5B C8B 115.4(5) . .
C4D C5B C8B 119.6(5) . .
C4B C3B C2B 121.7(7) . .
C4B C3B H3B 119.0 . .
C2B C3B H3B 119.3 . .
C5B C4B C3B 121.8(7) . .
C5B C4B H4B 118.9 . .
C3B C4B H4B 119.3 . .
C7B C6B C5B 116.9(7) . .
C7B C6B H6B 121.6 . .
C5B C6B H6B 121.5 . .
C6B C7B C2B 121.6(6) . .
C6B C7B H7B 119.1 . .
C2B C7B H7B 119.3 . .
C2B C3D C4D 119.4(7) . .
C2B C3D H3D 120.2 . .
C4D C3D H3D 120.4 . .
C3D C4D C5B 118.8(7) . .
C3D C4D H4D 120.5 . .
C5B C4D H4D 120.7 . .
C5B C6D C7D 122.9(8) . .
C5B C6D H6D 118.7 . .
C7D C6D H6D 118.5 . .
C2B C7D C6D 120.8(7) . .
C2B C7D H7D 119.4 . .
C6D C7D H7D 119.7 . .
O2B C8B C5B 110.3(4) . .
O2B C8B H8B1 109.5 . .
C5B C8B H8B1 109.5 . .
O2B C8B H8B2 109.7 . .
C5B C8B H8B2 109.6 . .
H8B1 C8B H8B2 108.1 . .
O2B C9B C10B 111.1(3) . .
O2B C9B C13B 110.4(3) . .
C10B C9B C13B 109.6(3) . .
O2B C9B H9B 108.6 . .
C10B C9B H9B 108.6 . .
C13B C9B H9B 108.5 . .
O3B C10B C9B 109.1(3) . .
O3B C10B C11B 111.2(3) . .
C9B C10B C11B 110.4(3) . .
O3B C10B H10B 108.7 . .
C9B C10B H10B 108.7 . .
C11B C10B H10B 108.7 . .
O4B C11B C12B 112.4(3) . .
O4B C11B C10B 108.1(3) . .
C12B C11B C10B 108.6(3) . .
O4B C11B H11B 109.3 . .
C12B C11B H11B 109.2 . .
C10B C11B H11B 109.2 . .
O5B C12B C11B 111.0(3) . .
O5B C12B H12C 109.4 . .
C11B C12B H12C 109.4 . .
O5B C12B H12D 109.4 . .
C11B C12B H12D 109.5 . .
H12C C12B H12D 108.0 . .
O6B C13B O5B 110.7(3) . .
O6B C13B C28B 109.4(3) . .
O5B C13B C28B 107.9(3) . .
O6B C13B C9B 107.5(3) . .
O5B C13B C9B 108.8(3) . .
C28B C13B C9B 112.6(3) . .
O3B C14B C15B 107.4(5) . .
O3B C14B H14C 110.2 . .
C15B C14B H14C 110.2 . .
O3B C14B H14D 110.4 . .
C15B C14B H14D 110.2 . .
H14C C14B H14D 108.5 . .
O3B C14B H14E 92.3 . .
C15B C14B H14E 81.0 . .
H14C C14B H14E 41.9 . .
H14D C14B H14E 149.1 . .
C20B C15B C16B 127.6(6) . .
C20B C15B C14B 119.3(5) . .
C16B C15B C14B 112.8(5) . .
C15B C16B C17B 115.8(7) . .
C15B C16B H16B 122.2 . .
C17B C16B H16B 122.0 . .
C18B C17B C16B 115.8(14) . .
C18B C17B H17B 122.3 . .
C16B C17B H17B 121.8 . .
C17B C18B C19B 128.5(18) . .
C17B C18B H18B 115.1 . .
C19B C18B H18B 116.4 . .
C17B C18B H19D 122.3 . .
C19B C18B H19D 94.1 . .
H18B C18B H19D 44.6 . .
C20B C19B C18B 112.6(11) . .
C20B C19B H19B 124.0 . .
C18B C19B H19B 123.4 . .
C15B C20B C19B 116.4(7) . .
C15B C20B H20B 121.9 . .
C19B C20B H20B 121.7 . .
O3B C14D H14C 79.9 . .
O3B C14D H14E 109.8 . .
H14C C14D H14E 41.3 . .
O3B C14D H14F 110.0 . .
H14C C14D H14F 147.6 . .
H14E C14D H14F 108.3 . .
C17D C16D H16D 117.3 . .
C18D C17D C16D 119.7(9) . .
C18D C17D H17D 120.1 . .
C16D C17D H17D 120.2 . .
C17D C18D C19D 125.5(11) . .
C17D C18D H18D 117.3 . .
C19D C18D H18D 117.2 . .
C20D C19D C18D 103.0(15) . .
C20D C19D H18B 175.4 . .
C18D C19D H18B 73.5 . .
C20D C19D H19D 128.4 . .
C18D C19D H19D 128.6 . .
H18B C19D H19D 55.2 . .
C19D C20D H20D 113.7 . .
O4B C21B C22B 112.0(4) . .
O4B C21B H21C 109.1 . .
C22B C21B H21C 109.1 . .
O4B C21B H21D 109.3 . .
C22B C21B H21D 109.4 . .
H21C C21B H21D 107.9 . .
C23B C22B C27B 118.0(5) . .
C23B C22B C21B 121.5(6) . .
C27B C22B C21B 120.5(6) . .
C22B C23B C24B 120.6(6) . .
C22B C23B H23B 119.8 . .
C24B C23B H23B 119.6 . .
C25B C24B C23B 121.3(6) . .
C25B C24B H24B 119.3 . .
C23B C24B H24B 119.4 . .
C24B C25B C26B 118.2(5) . .
C24B C25B H25B 120.9 . .
C26B C25B H25B 120.9 . .
C25B C26B C27B 121.5(7) . .
C25B C26B H26B 119.1 . .
C27B C26B H26B 119.4 . .
C26B C27B C22B 120.4(6) . .
C26B C27B H27B 119.8 . .
C22B C27B H27B 119.8 . .
O7B C28B C13B 111.5(3) . .
O7B C28B H28C 109.3 . .
C13B C28B H28C 109.3 . .
O7B C28B H28D 109.3 . .
C13B C28B H28D 109.3 . .
H28C C28B H28D 108.0 . .
O6B C29B C30B 114.1(3) . .
O6B C29B H29C 108.6 . .
C30B C29B H29C 108.7 . .
O6B C29B H29D 108.8 . .
C30B C29B H29D 108.8 . .
H29C C29B H29D 107.6 . .
O8B C30B O7B 107.2(3) . .
O8B C30B C29B 102.1(3) . .
O7B C30B C29B 111.8(3) . .
O8B C30B C31B 110.2(3) . .
O7B C30B C31B 110.0(3) . .
C29B C30B C31B 115.1(3) . .
O1B C31B C32B 110.1(4) 2_556 .
O1B C31B C30B 107.7(3) 2_556 .
C32B C31B C30B 110.3(3) . .
O1B C31B H31B 109.6 2_556 .
C32B C31B H31B 109.5 . .
C30B C31B H31B 109.6 . .
O10B C32B C31B 108.4(4) . .
O10B C32B C33B 111.9(4) . .
C31B C32B C33B 110.3(3) . .
O10B C32B H32B 108.7 . .
C31B C32B H32B 108.7 . .
C33B C32B H32B 108.7 . .
O9B C33B C34B 111.1(3) . .
O9B C33B C32B 108.4(3) . .
C34B C33B C32B 108.0(3) . .
O9B C33B H33B 109.8 . .
C34B C33B H33B 109.8 . .
C32B C33B H33B 109.8 . .
O8B C34B C33B 109.5(3) . .
O8B C34B H34C 109.7 . .
C33B C34B H34C 109.8 . .
O8B C34B H34D 109.8 . .
C33B C34B H34D 109.7 . .
H34C C34B H34D 108.2 . .
O9B C35B C36B 117.5(7) . .
O9B C35B H35C 108.0 . .
C36B C35B H35C 108.2 . .
O9B C35B H35D 108.0 . .
C36B C35B H35D 107.6 . .
H35C C35B H35D 107.2 . .
O9B C35B H35E 110.3 . .
C36B C35B H35E 101.3 . .
H35C C35B H35E 7.3 . .
H35D C35B H35E 112.2 . .
O9B C35B H35F 110.5 . .
C36B C35B H35F 107.8 . .
H35C C35B H35F 104.0 . .
H35D C35B H35F 3.5 . .
H35E C35B H35F 108.9 . .
C41B C36B C37B 119.9(16) . .
C41B C36B C35B 122.0(18) . .
C37B C36B C35B 117.9(18) . .
C38B C37B C36B 119.8(13) . .
C38B C37B H37B 120.2 . .
C36B C37B H37B 119.9 . .
C38B C37B H37D 106.9 . .
C36B C37B H37D 93.4 . .
H37B C37B H37D 69.6 . .
C37B C38B C39B 119.9(12) . .
C37B C38B H38B 119.8 . .
C39B C38B H38B 120.2 . .
C37B C38B H38D 123.8 . .
C39B C38B H38D 77.9 . .
H38B C38B H38D 69.9 . .
C38B C39B C40B 119.0(14) . .
C38B C39B H39B 120.4 . .
C40B C39B H39B 120.6 . .
C38B C39B H39D 144.3 . .
C40B C39B H39D 93.5 . .
H39B C39B H39D 30.7 . .
C41B C40B C39B 120.3(11) . .
C41B C40B H40B 119.7 . .
C39B C40B H40B 120.0 . .
C36B C41B C40B 120.9(12) . .
C36B C41B H41B 119.6 . .
C40B C41B H41B 119.5 . .
C37D C36D C41D 117.9(16) . .
C36D C37D C38D 121.4(13) . .
C36D C37D H37B 95.4 . .
C38D C37D H37B 117.0 . .
C36D C37D H37D 119.5 . .
C38D C37D H37D 119.1 . .
H37B C37D H37D 55.6 . .
C39D C38D C37D 118.2(11) . .
C39D C38D H38B 112.6 . .
C37D C38D H38B 101.3 . .
C39D C38D H38D 120.8 . .
C37D C38D H38D 121.0 . .
H38B C38D H38D 55.6 . .
C40D C39D C38D 122.1(15) . .
C40D C39D H39B 148.6 . .
C38D C39D H39B 89.1 . .
C40D C39D H39D 119.0 . .
C38D C39D H39D 118.9 . .
H39B C39D H39D 30.2 . .
C39D C40D C41D 118.9(12) . .
C39D C40D H40B 74.9 . .
C41D C40D H40B 112.4 . .
C39D C40D H40D 120.4 . .
C41D C40D H40D 120.7 . .
H40B C40D H40D 83.5 . .
C36D C41D C40D 121.1(12) . .
C36D C41D H41B 87.5 . .
C40D C41D H41B 102.5 . .
C36D C41D H41D 119.5 . .
C40D C41D H41D 119.4 . .
H41B C41D H41D 79.8 . .
O10B C42B C43B 105.4(5) . .
O10B C42B H42E 110.6 . .
C43B C42B H42E 110.7 . .
O10B C42B H42F 110.7 . .
C43B C42B H42F 110.7 . .
H42E C42B H42F 108.8 . .
O10B C42B H42G 108.0 . .
C43B C42B H42G 128.5 . .
H42E C42B H42G 19.5 . .
H42F C42B H42G 92.8 . .
O10B C42B H42H 108.2 . .
C43B C42B H42H 98.3 . .
H42E C42B H42H 122.0 . .
H42F C42B H42H 14.7 . .
H42G C42B H42H 107.1 . .
C44B C43B C48B 120.0 . .
C44B C43B C42B 118.5(5) . .
C48B C43B C42B 121.0(5) . .
C43B C44B C45B 120.0 . .
C43B C44B H44B 120.0 . .
C45B C44B H44B 120.0 . .
C44B C45B C46B 120.0 . .
C44B C45B H45B 120.0 . .
C46B C45B H45B 120.0 . .
C44B C45B H46D 165.2 . .
C46B C45B H46D 74.4 . .
H45B C45B H46D 45.8 . .
C45B C46B C47B 120.0 . .
C45B C46B H46B 120.0 . .
C47B C46B H46B 120.0 . .
C48B C47B C46B 120.0 . .
C48B C47B H47B 120.0 . .
C46B C47B H47B 120.0 . .
C47B C48B C43B 120.0 . .
C47B C48B H48B 120.0 . .
C43B C48B H48B 120.0 . .
C44D C43D C48D 120.0 . .
C44D C43D H44B 58.5 . .
C48D C43D H44B 91.6 . .
C45D C44D C43D 120.0 . .
C45D C44D H44B 86.7 . .
C43D C44D H44B 67.0 . .
C45D C44D H44D 120.0 . .
C43D C44D H44D 120.0 . .
H44B C44D H44D 116.6 . .
C44D C45D C46D 120.0 . .
C44D C45D H45B 126.9 . .
C46D C45D H45B 28.6 . .
C44D C45D H45D 120.0 . .
C46D C45D H45D 120.0 . .
H45B C45D H45D 106.1 . .
C47D C46D C45D 120.0 . .
C47D C46D H45B 110.7 . .
C45D C46D H45B 88.2 . .
C47D C46D H46D 120.0 . .
C45D C46D H46D 120.0 . .
H45B C46D H46D 71.2 . .
C46D C47D C48D 120.0 . .
C46D C47D H47D 120.0 . .
C48D C47D H47D 120.0 . .
C47D C48D C43D 120.0 . .
C47D C48D H48D 120.0 . .
C43D C48D H48D 120.0 . .
C1C O1C C31C 117.5(3) . 2_556
C9C O2C C8C 110.8(3) . .
C14C O3C C10C 117.2(4) . .
C14C O3C C14E 46.9(5) . .
C10C O3C C14E 116.5(4) . .
C11C O4C C21C 113.1(4) . .
C13C O5C C12C 113.3(3) . .
C13C O6C C29C 112.0(3) . .
C30C O7C C28C 116.5(3) . .
C30C O8C C34C 116.5(3) . .
C33C O9C C35C 113.9(4) . .
C42C O10C C32C 112.1(3) . .
O1C C1C C2C 108.6(4) . .
O1C C1C H1C1 109.8 . .
C2C C1C H1C1 109.9 . .
O1C C1C H1C2 110.2 . .
C2C C1C H1C2 110.1 . .
H1C1 C1C H1C2 108.4 . .
C3C C2C C3E 69.3(5) . .
C3C C2C C7C 119.8(6) . .
C3E C2C C7C 72.5(5) . .
C3C C2C C7E 81.3(6) . .
C3E C2C C7E 118.3(5) . .
C7C C2C C7E 78.0(6) . .
C3C C2C C1C 118.1(5) . .
C3E C2C C1C 124.0(5) . .
C7C C2C C1C 121.7(5) . .
C7E C2C C1C 117.7(4) . .
C4E C5C C6C 72.7(6) . .
C4E C5C C4C 67.6(6) . .
C6C C5C C4C 115.4(6) . .
C4E C5C C6E 120.2(6) . .
C6C C5C C6E 77.3(6) . .
C4C C5C C6E 81.2(5) . .
C4E C5C C8C 124.2(5) . .
C6C C5C C8C 124.0(5) . .
C4C C5C C8C 120.4(5) . .
C6E C5C C8C 115.5(5) . .
C2C C3C C4C 120.1(7) . .
C2C C3C H3C 120.1 . .
C4C C3C H3C 119.8 . .
C3C C4C C5C 121.7(7) . .
C3C C4C H4C 119.4 . .
C5C C4C H4C 118.9 . .
C7C C6C C5C 122.4(8) . .
C7C C6C H6C 118.9 . .
C5C C6C H6C 118.7 . .
C6C C7C C2C 119.2(8) . .
C6C C7C H7C 120.3 . .
C2C C7C H7C 120.5 . .
C2C C3E C4E 122.4(7) . .
C2C C3E H3E 118.7 . .
C4E C3E H3E 118.8 . .
C5C C4E C3E 121.8(7) . .
C5C C4E H4E 119.1 . .
C3E C4E H4E 119.1 . .
C7E C6E C5C 117.6(7) . .
C7E C6E H6E 121.1 . .
C5C C6E H6E 121.3 . .
C6E C7E C2C 119.8(6) . .
C6E C7E H7E 120.3 . .
C2C C7E H7E 119.9 . .
O2C C8C C5C 110.1(4) . .
O2C C8C H8C1 109.3 . .
C5C C8C H8C1 109.5 . .
O2C C8C H8C2 110.0 . .
C5C C8C H8C2 109.8 . .
H8C1 C8C H8C2 108.1 . .
O2C C9C C10C 110.8(3) . .
O2C C9C C13C 110.9(3) . .
C10C C9C C13C 109.0(3) . .
O2C C9C H9C 108.8 . .
C10C C9C H9C 108.7 . .
C13C C9C H9C 108.7 . .
O3C C10C C11C 110.6(3) . .
O3C C10C C9C 109.0(3) . .
C11C C10C C9C 110.7(3) . .
O3C C10C H10C 108.8 . .
C11C C10C H10C 108.8 . .
C9C C10C H10C 108.8 . .
O4C C11C C12C 111.2(3) . .
O4C C11C C10C 108.8(3) . .
C12C C11C C10C 109.5(3) . .
O4C C11C H11C 109.1 . .
C12C C11C H11C 109.1 . .
C10C C11C H11C 109.1 . .
O5C C12C C11C 112.1(3) . .
O5C C12C H12E 109.2 . .
C11C C12C H12E 109.2 . .
O5C C12C H12F 109.1 . .
C11C C12C H12F 109.1 . .
H12E C12C H12F 107.9 . .
O6C C13C O5C 111.6(3) . .
O6C C13C C28C 109.2(3) . .
O5C C13C C28C 108.0(3) . .
O6C C13C C9C 107.4(3) . .
O5C C13C C9C 108.2(3) . .
C28C C13C C9C 112.5(3) . .
O3C C14C C15C 114.4(6) . .
O3C C14C H14G 108.5 . .
C15C C14C H14G 108.7 . .
O3C C14C H14H 108.6 . .
C15C C14C H14H 108.8 . .
H14G C14C H14H 107.6 . .
O3C C14C H14J 96.7 . .
C15C C14C H14J 88.7 . .
H14G C14C H14J 31.4 . .
H14H C14C H14J 138.5 . .
C16C C15C C20C 121.3(5) . .
C16C C15C C14C 123.7(6) . .
C20C C15C C14C 115.0(5) . .
C15C C16C C17C 121.6(8) . .
C15C C16C H16C 119.1 . .
C17C C16C H16C 119.3 . .
C18C C17C C16C 119.5(8) . .
C18C C17C H17C 120.3 . .
C16C C17C H17C 120.2 . .
C18C C17C H19E 31.7 . .
C16C C17C H19E 146.0 . .
H17C C17C H19E 91.3 . .
C17C C18C C19C 119.4(7) . .
C17C C18C H18C 120.4 . .
C19C C18C H18C 120.2 . .
C17C C18C H19E 76.5 . .
C19C C18C H19E 147.9 . .
H18C C18C H19E 52.6 . .
C20C C19C C18C 121.7(7) . .
C20C C19C H19C 119.1 . .
C18C C19C H19C 119.2 . .
C19C C20C C15C 116.5(6) . .
C19C C20C H20C 121.9 . .
C15C C20C H20C 121.7 . .
O3C C14E H14G 85.8 . .
O3C C14E H14I 109.8 . .
H14G C14E H14I 142.5 . .
O3C C14E H14J 110.0 . .
H14G C14E H14J 35.1 . .
H14I C14E H14J 108.3 . .
C17E C16E H16E 119.1 . .
C18E C17E C16E 120.0(9) . .
C18E C17E H17E 120.0 . .
C16E C17E H17E 120.0 . .
C19E C18E C17E 119.7(8) . .
C19E C18E H18E 120.2 . .
C17E C18E H18E 120.1 . .
C18E C19E C20E 119.5(8) . .
C18E C19E H19E 120.2 . .
C20E C19E H19E 120.3 . .
C19E C20E H20E 119.4 . .
O4C C21C C22C 112.5(4) . .
O4C C21C H21E 109.3 . .
C22C C21C H21E 109.4 . .
O4C C21C H21F 108.9 . .
C22C C21C H21F 108.8 . .
H21E C21C H21F 107.9 . .
C23C C22C C27C 118.6(5) . .
C23C C22C C21C 120.9(6) . .
C27C C22C C21C 120.5(6) . .
C22C C23C C24C 119.8(6) . .
C22C C23C H23C 120.0 . .
C24C C23C H23C 120.2 . .
C25C C24C C23C 121.5(6) . .
C25C C24C H24C 119.3 . .
C23C C24C H24C 119.2 . .
C26C C25C C24C 119.3(5) . .
C26C C25C H25C 120.3 . .
C24C C25C H25C 120.4 . .
C25C C26C C27C 119.9(7) . .
C25C C26C H26C 120.1 . .
C27C C26C H26C 119.9 . .
C22C C27C C26C 120.8(7) . .
C22C C27C H27C 119.6 . .
C26C C27C H27C 119.6 . .
O7C C28C C13C 111.2(3) . .
O7C C28C H28E 109.4 . .
C13C C28C H28E 109.4 . .
O7C C28C H28F 109.3 . .
C13C C28C H28F 109.4 . .
H28E C28C H28F 108.0 . .
O6C C29C C30C 114.4(3) . .
O6C C29C H29E 108.6 . .
C30C C29C H29E 108.6 . .
O6C C29C H29F 108.7 . .
C30C C29C H29F 108.7 . .
H29E C29C H29F 107.6 . .
O8C C30C O7C 107.1(3) . .
O8C C30C C29C 101.5(3) . .
O7C C30C C29C 111.6(3) . .
O8C C30C C31C 110.0(3) . .
O7C C30C C31C 110.3(3) . .
C29C C30C C31C 115.6(3) . .
O1C C31C C32C 110.8(4) 2_556 .
O1C C31C C30C 107.0(3) 2_556 .
C32C C31C C30C 110.1(3) . .
O1C C31C H31C 109.7 2_556 .
C32C C31C H31C 109.7 . .
C30C C31C H31C 109.6 . .
O10C C32C C33C 112.2(3) . .
O10C C32C C31C 108.2(3) . .
C33C C32C C31C 110.2(3) . .
O10C C32C H32C 108.7 . .
C33C C32C H32C 108.7 . .
C31C C32C H32C 108.8 . .
O9C C33C C34C 111.4(3) . .
O9C C33C C32C 108.1(3) . .
C34C C33C C32C 107.5(3) . .
O9C C33C H33C 109.9 . .
C34C C33C H33C 109.9 . .
C32C C33C H33C 109.9 . .
O8C C34C C33C 109.9(3) . .
O8C C34C H34E 109.7 . .
C33C C34C H34E 109.7 . .
O8C C34C H34F 109.6 . .
C33C C34C H34F 109.7 . .
H34E C34C H34F 108.2 . .
O9C C35C C36C 107.8(9) . .
O9C C35C H35G 110.0 . .
C36C C35C H35G 110.6 . .
O9C C35C H35H 110.1 . .
C36C C35C H35H 110.0 . .
H35G C35C H35H 108.4 . .
O9C C35C H35I 108.5 . .
C36C C35C H35I 105.4 . .
H35G C35C H35I 6.9 . .
H35H C35C H35I 114.9 . .
O9C C35C H35J 108.7 . .
C36C C35C H35J 118.6 . .
H35G C35C H35J 100.9 . .
H35H C35C H35J 9.3 . .
H35I C35C H35J 107.6 . .
C41C C36C C37C 116.6(16) . .
C41C C36C C35C 125.1(15) . .
C37C C36C C35C 117.8(12) . .
C36C C37C C38C 120.5(12) . .
C36C C37C H37C 119.9 . .
C38C C37C H37C 119.6 . .
C36C C37C H37E 100.1 . .
C38C C37C H37E 120.6 . .
H37C C37C H37E 45.9 . .
C39C C38C C37C 121.2(12) . .
C39C C38C H38C 119.3 . .
C37C C38C H38C 119.5 . .
C39C C38C H38E 120.5 . .
C37C C38C H38E 95.7 . .
H38C C38C H38E 51.1 . .
C39C C38C H39E 35.4 . .
C37C C38C H39E 156.3 . .
H38C C38C H39E 84.1 . .
H38E C38C H39E 102.2 . .
C38C C39C C40C 118.2(13) . .
C38C C39C H39C 120.8 . .
C40C C39C H39C 120.9 . .
C38C C39C H39E 85.5 . .
C40C C39C H39E 156.3 . .
H39C C39C H39E 35.4 . .
C39C C40C C41C 120.8(11) . .
C39C C40C H40C 119.7 . .
C41C C40C H40C 119.5 . .
C39C C40C H40E 76.2 . .
C41C C40C H40E 106.7 . .
H40C C40C H40E 87.0 . .
C36C C41C C40C 121.6(12) . .
C36C C41C H41C 119.0 . .
C40C C41C H41C 119.5 . .
C37E C36E C41E 120.7(15) . .
C36E C37E C38E 121.8(11) . .
C36E C37E H37C 100.8 . .
C38E C37E H37C 99.6 . .
C36E C37E H37E 119.2 . .
C38E C37E H37E 119.0 . .
H37C C37E H37E 67.8 . .
C39E C38E C37E 119.5(11) . .
C39E C38E H38C 74.1 . .
C37E C38E H38C 135.2 . .
C39E C38E H38E 120.4 . .
C37E C38E H38E 120.1 . .
H38C C38E H38E 63.8 . .
C38E C39E C40E 120.2(12) . .
C38E C39E H38C 45.1 . .
C40E C39E H38C 139.4 . .
C38E C39E H39C 138.2 . .
C40E C39E H39C 98.4 . .
H38C C39E H39C 113.3 . .
C38E C39E H39E 119.8 . .
C40E C39E H39E 120.0 . .
H38C C39E H39E 87.6 . .
H39C C39E H39E 25.8 . .
C41E C40E C39E 119.1(9) . .
C41E C40E H40E 120.4 . .
C39E C40E H40E 120.5 . .
C40E C41E C36E 118.4(11) . .
C40E C41E H41E 120.8 . .
C36E C41E H41E 120.8 . .
O10C C42C C43C 113.2(6) . .
O10C C42C H42I 109.0 . .
C43C C42C H42I 109.0 . .
O10C C42C H42J 108.9 . .
C43C C42C H42J 108.9 . .
H42I C42C H42J 107.7 . .
O10C C42C H42K 109.9 . .
C43C C42C H42K 88.3 . .
H42I C42C H42K 23.1 . .
H42J C42C H42K 126.1 . .
O10C C42C H42L 109.6 . .
C43C C42C H42L 124.3 . .
H42I C42C H42L 88.3 . .
H42J C42C H42L 21.0 . .
H42K C42C H42L 108.9 . .
C44C C43C C48C 120.2(10) . .
C44C C43C C42C 121.2(10) . .
C48C C43C C42C 118.6(10) . .
C44C C43C H44E 59.8 . .
C48C C43C H44E 90.9 . .
C42C C43C H44E 120.9 . .
C43C C44C C45C 119.6(10) . .
C43C C44C H44C 120.1 . .
C45C C44C H44C 120.2 . .
C43C C44C H44E 64.0 . .
C45C C44C H44E 89.7 . .
H44C C44C H44E 115.9 . .
C46C C45C C44C 122.1(11) . .
C46C C45C H45C 118.7 . .
C44C C45C H45C 119.2 . .
C46C C45C H45E 25.2 . .
C44C C45C H45E 123.3 . .
H45C C45C H45E 111.2 . .
C45C C46C C47C 117.9(10) . .
C45C C46C H46C 121.2 . .
C47C C46C H46C 120.9 . .
C45C C46C H45E 96.6 . .
C47C C46C H45E 97.0 . .
H46C C46C H45E 76.7 . .
C46C C47C C48C 119.4(11) . .
C46C C47C H47C 120.1 . .
C48C C47C H47C 120.5 . .
C43C C48C C47C 120.7(11) . .
C43C C48C H48C 119.6 . .
C47C C48C H48C 119.7 . .
C44E C43E C48E 118.2(9) . .
C43E C44E C45E 120.0(12) . .
C43E C44E H44E 120.1 . .
C45E C44E H44E 119.9 . .
C46E C45E C44E 120.7(14) . .
C46E C45E H46C 78.8 . .
C44E C45E H46C 156.5 . .
C46E C45E H45E 119.7 . .
C44E C45E H45E 119.6 . .
H46C C45E H45E 43.0 . .
C45E C46E C47E 121.9(10) . .
C45E C46E H46E 118.9 . .
C47E C46E H46E 119.2 . .
C46E C47E C48E 117.6(10) . .
C46E C47E H47E 121.0 . .
C48E C47E H47E 121.4 . .
C43E C48E C47E 121.4(10) . .
C43E C48E H48E 119.4 . .
C47E C48E H48E 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C79A 1.418(4) .
O1A C1A 1.440(4) .
O2A C9A 1.422(4) .
O2A C8A 1.423(4) .
O3A C10A 1.427(4) .
O3A C14A 1.435(5) .
O4A C21A 1.430(4) .
O4A C11A 1.431(4) .
O5A C13A 1.416(4) .
O5A C12A 1.438(5) .
O6A C13A 1.416(4) .
O6A C29A 1.428(4) .
O7A C30A 1.427(4) .
O7A C28A 1.452(4) .
O8A C30A 1.414(4) .
O8A C34A 1.441(4) .
O9A C33A 1.416(5) .
O9A C35A 1.428(4) .
O10A C42A 1.39(2) .
O10A C32A 1.427(4) .
O10A C42Z 1.45(2) .
O11A C49A 1.410(5) .
O11A C31A 1.423(4) .
O12A C57A 1.422(4) .
O12A C56A 1.429(5) .
O13A C62A 1.409(5) .
O13A C58A 1.425(5) .
O14A C59A 1.424(5) .
O14A C69A 1.434(5) .
O15A C61A 1.422(4) .
O15A C60A 1.425(5) .
O16A C61A 1.414(4) .
O16A C77A 1.423(4) .
O17A C78A 1.421(4) .
O17A C76A 1.446(5) .
O18A C78A 1.413(4) .
O18A C82A 1.442(5) .
O19A C81A 1.416(5) .
O19A C83A 1.430(5) .
O20A C80A 1.421(4) .
O20A C90A 1.431(5) .
C1A C2A 1.509(5) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A C7A 1.371(5) .
C2A C3A 1.397(5) .
C3A C4A 1.395(4) .
C3A H3A 0.9500 .
C4A C5A 1.414(5) .
C4A H4A 0.9500 .
C5A C6A 1.370(4) .
C5A C8A 1.506(5) .
C6A C7A 1.397(4) .
C6A H6A 0.9500 .
C7A H7A 0.9500 .
C8A H8A1 0.9900 .
C8A H8A2 0.9900 .
C9A C10A 1.528(5) .
C9A C13A 1.542(5) .
C9A H9A 1.0000 .
C10A C11A 1.519(5) .
C10A H10A 1.0000 .
C11A C12A 1.502(5) .
C11A H11A 1.0000 .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A C28A 1.510(5) .
C14A C15A 1.485(5) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C15A C16A 1.389(5) .
C15A C20A 1.402(6) .
C16A C17A 1.387(6) .
C16A H16A 0.9500 .
C17A C18A 1.358(8) .
C17A H17A 0.9501 .
C18A C19A 1.398(8) .
C18A H18A 0.9501 .
C19A C20A 1.395(6) .
C19A H19A 0.9500 .
C20A H20A 0.9500 .
C21A C22A 1.502(6) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C22A C27A 1.390(6) .
C22A C23A 1.404(5) .
C23A C24A 1.376(7) .
C23A H23A 0.9500 .
C24A C25A 1.388(8) .
C24A H24A 0.9500 .
C25A C26A 1.388(7) .
C25A H25A 0.9500 .
C26A C27A 1.388(7) .
C26A H26A 0.9500 .
C27A H27A 0.9500 .
C28A H28A 0.9900 .
C28A H28B 0.9900 .
C29A C30A 1.533(5) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C30A C31A 1.546(5) .
C31A C32A 1.515(5) .
C31A H31A 1.0000 .
C32A C33A 1.526(5) .
C32A H32A 1.0000 .
C33A C34A 1.512(5) .
C33A H33A 1.0000 .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C35A C36A 1.513(5) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A C37A 1.387(6) .
C36A C41A 1.398(6) .
C37A C38A 1.391(6) .
C37A H37A 0.9500 .
C38A C39A 1.395(7) .
C38A H38A 0.9500 .
C39A C40A 1.385(7) .
C39A H39A 0.9500 .
C40A C41A 1.388(5) .
C40A H40A 0.9500 .
C41A H41A 0.9500 .
C42A C43A 1.59(2) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C42A H42C 0.7505 .
C42A H42D 1.3627 .
C43A C44A 1.31(2) .
C43A C48A 1.473(14) .
C44A C45A 1.33(3) .
C44A H44A 0.9500 .
C44A H48Z 1.2176 .
C45A C46A 1.46(3) .
C45A H45A 0.9500 .
C45A H47Z 1.1955 .
C46A C47A 1.25(3) .
C46A H46A 0.9500 .
C46A H46Z 1.1338 .
C47A C48A 1.46(3) .
C47A H47A 0.9500 .
C47A H45Z 1.0744 .
C48A H48A 0.9500 .
C48A H44Z 1.0167 .
C42Z H42A 0.8511 .
C42Z H42B 1.3942 .
C42Z H42C 0.9900 .
C42Z H42D 0.9900 .
C44Z C45Z 1.30(3) .
C44Z H48A 1.3414 .
C44Z H44Z 0.9500 .
C45Z C46Z 1.53(3) .
C45Z H47A 1.1967 .
C45Z H45Z 0.9500 .
C46Z C47Z 1.34(3) .
C46Z H46A 0.8443 .
C46Z H46Z 0.9500 .
C47Z C48Z 1.46(3) .
C47Z H45A 1.0407 .
C47Z H47Z 0.9500 .
C48Z H44A 0.9591 .
C48Z H48Z 0.9500 .
C49A C50A 1.498(6) .
C49A H49A 0.9900 .
C49A H49B 0.9900 .
C50A C55A 1.379(6) .
C50A C51A 1.386(6) .
C51A C52A 1.388(5) .
C51A H51A 0.9500 .
C52A C53A 1.393(6) .
C52A H52A 0.9500 .
C53A C54A 1.362(6) .
C53A C56A 1.490(6) .
C54A C55A 1.393(5) .
C54A H54A 0.9500 .
C55A H55A 0.9500 .
C56A H56A 0.9900 .
C56A H56B 0.9900 .
C57A C58A 1.515(5) .
C57A C61A 1.542(5) .
C57A H57A 1.0000 .
C58A C59A 1.533(5) .
C58A H58A 1.0000 .
C59A C60A 1.533(6) .
C59A H59A 1.0000 .
C60A H60A 0.9900 .
C60A H60B 0.9900 .
C61A C76A 1.515(5) .
C62A C63A 1.507(6) .
C62A H62A 0.9900 .
C62A H62B 0.9900 .
C63A C68A 1.368(6) .
C63A C64A 1.395(6) .
C64A C65A 1.390(7) .
C64A H64A 0.9500 .
C65A C66A 1.383(8) .
C65A H65A 0.9500 .
C66A C67A 1.350(7) .
C66A H66A 0.9500 .
C67A C68A 1.409(6) .
C67A H67A 0.9500 .
C68A H68A 0.9500 .
C69A C70A 1.504(6) .
C69A H69A 0.9900 .
C69A H69B 0.9900 .
C70A C75A 1.379(6) .
C70A C71A 1.391(6) .
C71A C72A 1.386(7) .
C71A H71A 0.9500 .
C72A C73A 1.366(8) .
C72A H72A 0.9500 .
C73A C74A 1.385(8) .
C73A H73A 0.9500 .
C74A C75A 1.399(7) .
C74A H74A 0.9500 .
C75A H75A 0.9500 .
C76A H76A 0.9900 .
C76A H76B 0.9900 .
C77A C78A 1.531(5) .
C77A H77A 0.9900 .
C77A H77B 0.9900 .
C78A C79A 1.552(5) .
C79A C80A 1.529(5) .
C79A H79A 1.0000 .
C80A C81A 1.532(5) .
C80A H80A 1.0000 .
C81A C82A 1.509(6) .
C81A H81A 1.0000 .
C82A H82A 0.9900 .
C82A H82B 0.9900 .
C83A C84A 1.503(6) .
C83A H83A 0.9900 .
C83A H83B 0.9900 .
C84A C85A 1.354(6) .
C84A C89A 1.395(6) .
C85A C86A 1.392(7) .
C85A H85A 0.9500 .
C86A C87A 1.354(9) .
C86A H86A 0.9500 .
C87A C88A 1.402(8) .
C87A H87A 0.9500 .
C88A C89A 1.397(7) .
C88A H88A 0.9500 .
C89A H89A 0.9500 .
C90A C91A 1.496(6) .
C90A H90A 0.9900 .
C90A H90B 0.9900 .
C91A C92A 1.363(6) .
C91A C96A 1.402(6) .
C92A C93A 1.388(7) .
C92A H92A 0.9500 .
C93A C94A 1.372(8) .
C93A H93A 0.9500 .
C94A C95A 1.367(9) .
C94A H94A 0.9500 .
C95A C96A 1.365(7) .
C95A H95A 0.9500 .
C96A H96A 0.9500 .
O1B C1B 1.396(6) .
O1B C31B 1.416(5) 2_556
O2B C9B 1.423(4) .
O2B C8B 1.436(5) .
O3B C14B 1.315(8) .
O3B C10B 1.424(5) .
O3B C14D 1.459(8) .
O4B C11B 1.421(5) .
O4B C21B 1.427(5) .
O5B C13B 1.418(4) .
O5B C12B 1.431(4) .
O6B C13B 1.413(4) .
O6B C29B 1.427(4) .
O7B C30B 1.422(4) .
O7B C28B 1.451(4) .
O8B C30B 1.408(4) .
O8B C34B 1.446(4) .
O9B C33B 1.412(5) .
O9B C35B 1.423(5) .
O10B C42B 1.414(6) .
O10B C32B 1.422(4) .
C1B C2B 1.494(6) .
C1B H1B1 0.9900 .
C1B H1B2 0.9900 .
C2B C7D 1.339(10) .
C2B C3D 1.386(10) .
C2B C3B 1.401(8) .
C2B C7B 1.416(9) .
C5B C4B 1.257(10) .
C5B C6D 1.337(10) .
C5B C6B 1.475(9) .
C5B C4D 1.477(9) .
C5B C8B 1.502(6) .
C3B C4B 1.401(11) .
C3B H3B 0.9500 .
C4B H4B 0.9500 .
C6B C7B 1.390(10) .
C6B H6B 0.9500 .
C7B H7B 0.9500 .
C3D C4D 1.409(12) .
C3D H3D 0.9500 .
C4D H4D 0.9500 .
C6D C7D 1.388(12) .
C6D H6D 0.9500 .
C7D H7D 0.9500 .
C8B H8B1 0.9900 .
C8B H8B2 0.9900 .
C9B C10B 1.520(5) .
C9B C13B 1.547(5) .
C9B H9B 1.0000 .
C10B C11B 1.526(5) .
C10B H10B 1.0000 .
C11B C12B 1.522(6) .
C11B H11B 1.0000 .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B C28B 1.512(5) .
C14B C15B 1.625(8) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C14B H14E 1.4854 .
C15B C20B 1.303(9) .
C15B C16B 1.347(9) .
C16B C17B 1.384(11) .
C16B H16B 0.9500 .
C17B C18B 1.22(3) .
C17B H17B 0.9500 .
C18B C19B 1.42(3) .
C18B H18B 0.9500 .
C18B H19D 1.1804 .
C19B C20B 1.375(11) .
C19B H19B 0.9500 .
C20B H20B 0.9500 .
C14D H14C 1.4993 .
C14D H14E 0.9900 .
C14D H14F 0.9900 .
C16D C17D 1.389(13) .
C16D H16D 0.9500 .
C17D C18D 1.384(14) .
C17D H17D 0.9500 .
C18D C19D 1.63(3) .
C18D H18D 0.9500 .
C19D C20D 1.40(2) .
C19D H18B 0.8418 .
C19D H19D 0.9500 .
C20D H20D 0.9500 .
C21B C22B 1.499(7) .
C21B H21C 0.9900 .
C21B H21D 0.9900 .
C22B C23B 1.375(8) .
C22B C27B 1.401(9) .
C23B C24B 1.394(7) .
C23B H23B 0.9500 .
C24B C25B 1.373(9) .
C24B H24B 0.9500 .
C25B C26B 1.373(10) .
C25B H25B 0.9500 .
C26B C27B 1.381(9) .
C26B H26B 0.9500 .
C27B H27B 0.9500 .
C28B H28C 0.9900 .
C28B H28D 0.9900 .
C29B C30B 1.526(5) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C30B C31B 1.551(5) .
C31B O1B 1.416(5) 2_556
C31B C32B 1.523(6) .
C31B H31B 1.0000 .
C32B C33B 1.528(6) .
C32B H32B 1.0000 .
C33B C34B 1.515(5) .
C33B H33B 1.0001 .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C35B C36B 1.52(2) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C35B H35E 0.9939 .
C35B H35F 0.9820 .
C36B C41B 1.35(3) .
C36B C37B 1.41(3) .
C37B C38B 1.386(14) .
C37B H37B 0.9500 .
C37B H37D 1.1136 .
C38B C39B 1.39(2) .
C38B H38B 0.9500 .
C38B H38D 1.1457 .
C39B C40B 1.40(2) .
C39B H39B 0.9500 .
C39B H39D 1.0593 .
C40B C41B 1.380(11) .
C40B H40B 0.9500 .
C41B H41B 0.9500 .
C36D C37D 1.39(2) .
C36D C41D 1.40(2) .
C37D C38D 1.399(15) .
C37D H37B 1.4253 .
C37D H37D 0.9500 .
C38D C39D 1.39(2) .
C38D H38B 1.4598 .
C38D H38D 0.9500 .
C39D C40D 1.35(2) .
C39D H39B 1.0750 .
C39D H39D 0.9500 .
C40D C41D 1.406(12) .
C40D H40B 1.5165 .
C40D H40D 0.9500 .
C41D H41B 1.4993 .
C41D H41D 0.9500 .
C42B C43B 1.551(6) .
C42B H42E 0.9900 .
C42B H42F 0.9900 .
C42B H42G 0.9921 .
C42B H42H 0.9908 .
C43B C44B 1.3900 .
C43B C48B 1.3900 .
C44B C45B 1.3900 .
C44B H44B 0.9500 .
C45B C46B 1.3900 .
C45B H45B 0.9500 .
C45B H46D 1.3963 .
C46B C47B 1.3900 .
C46B H46B 0.9500 .
C47B C48B 1.3900 .
C47B H47B 0.9500 .
C48B H48B 0.9500 .
C43D C44D 1.3900 .
C43D C48D 1.3900 .
C43D H44B 1.5707 .
C44D C45D 1.3900 .
C44D H44B 1.4542 .
C44D H44D 0.9500 .
C45D C46D 1.3900 .
C45D H45B 1.5554 .
C45D H45D 0.9499 .
C46D C47D 1.3900 .
C46D H45B 0.7442 .
C46D H46D 0.9501 .
C47D C48D 1.3900 .
C47D H47D 0.9500 .
C48D H48D 0.9500 .
O1C C1C 1.415(5) .
O1C C31C 1.417(4) 2_556
O2C C9C 1.420(4) .
O2C C8C 1.431(5) .
O3C C14C 1.317(8) .
O3C C10C 1.417(4) .
O3C C14E 1.460(8) .
O4C C11C 1.418(5) .
O4C C21C 1.439(5) .
O5C C13C 1.416(4) .
O5C C12C 1.439(4) .
O6C C13C 1.415(4) .
O6C C29C 1.423(4) .
O7C C30C 1.427(4) .
O7C C28C 1.443(4) .
O8C C30C 1.412(4) .
O8C C34C 1.430(4) .
O9C C33C 1.416(5) .
O9C C35C 1.427(5) .
O10C C42C 1.412(6) .
O10C C32C 1.429(4) .
C1C C2C 1.501(5) .
C1C H1C1 0.9900 .
C1C H1C2 0.9900 .
C2C C3C 1.355(10) .
C2C C3E 1.366(8) .
C2C C7C 1.404(10) .
C2C C7E 1.414(9) .
C5C C4E 1.278(10) .
C5C C6C 1.393(10) .
C5C C4C 1.413(9) .
C5C C6E 1.485(9) .
C5C C8C 1.500(6) .
C3C C4C 1.380(12) .
C3C H3C 0.9500 .
C4C H4C 0.9500 .
C6C C7C 1.371(13) .
C6C H6C 0.9500 .
C7C H7C 0.9500 .
C3E C4E 1.396(11) .
C3E H3E 0.9500 .
C4E H4E 0.9500 .
C6E C7E 1.413(10) .
C6E H6E 0.9500 .
C7E H7E 0.9500 .
C8C H8C1 0.9900 .
C8C H8C2 0.9900 .
C9C C10C 1.527(5) .
C9C C13C 1.538(4) .
C9C H9C 1.0000 .
C10C C11C 1.519(5) .
C10C H10C 1.0000 .
C11C C12C 1.513(5) .
C11C H11C 1.0000 .
C12C H12E 0.9900 .
C12C H12F 0.9900 .
C13C C28C 1.511(5) .
C14C C15C 1.521(8) .
C14C H14G 0.9900 .
C14C H14H 0.9900 .
C14C H14J 1.3910 .
C15C C16C 1.320(9) .
C15C C20C 1.460(8) .
C16C C17C 1.396(12) .
C16C H16C 0.9500 .
C17C C18C 1.395(13) .
C17C H17C 0.9500 .
C17C H19E 1.4284 .
C18C C19C 1.396(12) .
C18C H18C 0.9500 .
C18C H19E 0.7723 .
C19C C20C 1.390(10) .
C19C H19C 0.9500 .
C20C H20C 0.9500 .
C14E H14G 1.3007 .
C14E H14I 0.9900 .
C14E H14J 0.9900 .
C16E C17E 1.403(11) .
C16E H16E 0.9500 .
C17E C18E 1.392(13) .
C17E H17E 0.9500 .
C18E C19E 1.383(14) .
C18E H18E 0.9500 .
C19E C20E 1.402(11) .
C19E H19E 0.9500 .
C20E H20E 0.9500 .
C21C C22C 1.510(6) .
C21C H21E 0.9900 .
C21C H21F 0.9900 .
C22C C23C 1.368(9) .
C22C C27C 1.377(10) .
C23C C24C 1.391(7) .
C23C H23C 0.9500 .
C24C C25C 1.366(9) .
C24C H24C 0.9500 .
C25C C26C 1.350(10) .
C25C H25C 0.9500 .
C26C C27C 1.405(8) .
C26C H26C 0.9500 .
C27C H27C 0.9500 .
C28C H28E 0.9900 .
C28C H28F 0.9900 .
C29C C30C 1.533(5) .
C29C H29E 0.9900 .
C29C H29F 0.9900 .
C30C C31C 1.550(5) .
C31C O1C 1.417(4) 2_556
C31C C32C 1.524(6) .
C31C H31C 1.0000 .
C32C C33C 1.522(6) .
C32C H32C 1.0000 .
C33C C34C 1.519(5) .
C33C H33C 1.0000 .
C34C H34E 0.9900 .
C34C H34F 0.9900 .
C35C C36C 1.57(2) .
C35C H35G 0.9900 .
C35C H35H 0.9900 .
C35C H35I 0.9916 .
C35C H35J 0.9853 .
C36C C41C 1.388(19) .
C36C C37C 1.39(2) .
C37C C38C 1.419(15) .
C37C H37C 0.9500 .
C37C H37E 1.4838 .
C38C C39C 1.360(19) .
C38C H38C 0.9500 .
C38C H38E 1.4153 .
C38C H39E 1.5802 .
C39C C40C 1.39(2) .
C39C H39C 0.9500 .
C39C H39E 0.9189 .
C40C C41C 1.394(13) .
C40C H40C 0.9500 .
C40C H40E 1.5537 .
C41C H41C 0.9500 .
C36E C37E 1.31(2) .
C36E C41E 1.431(18) .
C37E C38E 1.389(13) .
C37E H37C 0.9667 .
C37E H37E 0.9500 .
C38E C39E 1.380(18) .
C38E H38C 1.1197 .
C38E H38E 0.9500 .
C39E C40E 1.40(2) .
C39E H38C 1.5200 .
C39E H39C 1.2454 .
C39E H39E 0.9500 .
C40E C41E 1.396(11) .
C40E H40E 0.9500 .
C41E H41E 0.9500 .
C42C C43C 1.529(12) .
C42C H42I 0.9900 .
C42C H42J 0.9900 .
C42C H42K 0.9846 .
C42C H42L 0.9898 .
C43C C44C 1.338(16) .
C43C C48C 1.359(15) .
C43C H44E 1.4480 .
C44C C45C 1.377(13) .
C44C H44C 0.9500 .
C44C H44E 1.3917 .
C45C C46C 1.359(16) .
C45C H45C 0.9500 .
C45C H45E 1.5889 .
C46C C47C 1.386(18) .
C46C H46C 0.9500 .
C46C H45E 0.6817 .
C47C C48C 1.387(14) .
C47C H47C 0.9500 .
C48C H48C 0.9500 .
C43E C44E 1.365(14) .
C43E C48E 1.379(14) .
C44E C45E 1.396(17) .
C44E H44E 0.9500 .
C45E C46E 1.31(2) .
C45E H46C 1.4999 .
C45E H45E 0.9500 .
C46E C47E 1.373(17) .
C46E H46E 0.9500 .
C47E C48E 1.394(13) .
C47E H47E 0.9500 .
C48E H48E 0.9500 .
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
C79A O1A C1A C2A -129.7(3) . .
O1A C1A C2A C7A 10.6(5) . .
O1A C1A C2A C3A -170.2(3) . .
C7A C2A C3A C4A 2.1(6) . .
C1A C2A C3A C4A -177.1(3) . .
C2A C3A C4A C5A -2.1(6) . .
C3A C4A C5A C6A 0.4(6) . .
C3A C4A C5A C8A 178.0(3) . .
C4A C5A C6A C7A 1.2(5) . .
C8A C5A C6A C7A -176.3(3) . .
C3A C2A C7A C6A -0.5(6) . .
C1A C2A C7A C6A 178.7(3) . .
C5A C6A C7A C2A -1.2(6) . .
C9A O2A C8A C5A -175.4(3) . .
C6A C5A C8A O2A -143.1(3) . .
C4A C5A C8A O2A 39.4(5) . .
C8A O2A C9A C10A 107.1(3) . .
C8A O2A C9A C13A -132.4(3) . .
C14A O3A C10A C11A -131.3(3) . .
C14A O3A C10A C9A 106.1(4) . .
O2A C9A C10A O3A -62.4(4) . .
C13A C9A C10A O3A 176.2(3) . .
O2A C9A C10A C11A 176.5(3) . .
C13A C9A C10A C11A 55.1(4) . .
C21A O4A C11A C12A -86.2(4) . .
C21A O4A C11A C10A 153.9(3) . .
O3A C10A C11A O4A -54.2(4) . .
C9A C10A C11A O4A 68.4(4) . .
O3A C10A C11A C12A -175.6(3) . .
C9A C10A C11A C12A -53.0(4) . .
C13A O5A C12A C11A -61.9(4) . .
O4A C11A C12A O5A -64.8(4) . .
C10A C11A C12A O5A 54.7(4) . .
C12A O5A C13A O6A -55.6(4) . .
C12A O5A C13A C28A -174.7(3) . .
C12A O5A C13A C9A 62.6(4) . .
C29A O6A C13A O5A -55.9(3) . .
C29A O6A C13A C28A 63.0(3) . .
C29A O6A C13A C9A -174.6(3) . .
O2A C9A C13A O5A 179.9(3) . .
C10A C9A C13A O5A -58.4(4) . .
O2A C9A C13A O6A -59.7(4) . .
C10A C9A C13A O6A 62.0(4) . .
O2A C9A C13A C28A 60.0(4) . .
C10A C9A C13A C28A -178.2(3) . .
C10A O3A C14A C15A 161.0(3) . .
O3A C14A C15A C16A 25.8(5) . .
O3A C14A C15A C20A -153.6(4) . .
C20A C15A C16A C17A 1.2(6) . .
C14A C15A C16A C17A -178.1(4) . .
C15A C16A C17A C18A 0.3(7) . .
C16A C17A C18A C19A -2.9(8) . .
C17A C18A C19A C20A 4.0(8) . .
C18A C19A C20A C15A -2.5(8) . .
C16A C15A C20A C19A -0.1(7) . .
C14A C15A C20A C19A 179.3(4) . .
C11A O4A C21A C22A -68.9(4) . .
O4A C21A C22A C27A -50.4(5) . .
O4A C21A C22A C23A 130.6(4) . .
C27A C22A C23A C24A 0.7(7) . .
C21A C22A C23A C24A 179.7(4) . .
C22A C23A C24A C25A 0.7(8) . .
C23A C24A C25A C26A -1.6(8) . .
C24A C25A C26A C27A 1.2(8) . .
C25A C26A C27A C22A 0.2(7) . .
C23A C22A C27A C26A -1.1(7) . .
C21A C22A C27A C26A 179.9(4) . .
C30A O7A C28A C13A 49.0(4) . .
O5A C13A C28A O7A 61.2(4) . .
O6A C13A C28A O7A -59.5(4) . .
C9A C13A C28A O7A -178.7(3) . .
C13A O6A C29A C30A -54.6(4) . .
C34A O8A C30A O7A -65.5(4) . .
C34A O8A C30A C29A 176.4(3) . .
C34A O8A C30A C31A 54.0(4) . .
C28A O7A C30A O8A -149.7(3) . .
C28A O7A C30A C29A -39.1(4) . .
C28A O7A C30A C31A 90.2(3) . .
O6A C29A C30A O8A 155.4(3) . .
O6A C29A C30A O7A 41.1(4) . .
O6A C29A C30A C31A -85.3(4) . .
C49A O11A C31A C32A 118.2(4) . .
C49A O11A C31A C30A -120.6(4) . .
O8A C30A C31A O11A -169.5(3) . .
O7A C30A C31A O11A -51.5(3) . .
C29A C30A C31A O11A 76.4(3) . .
O8A C30A C31A C32A -49.6(4) . .
O7A C30A C31A C32A 68.4(3) . .
C29A C30A C31A C32A -163.7(3) . .
C42A O10A C32A C31A 131.5(6) . .
C42Z O10A C32A C31A 149.9(8) . .
C42A O10A C32A C33A -106.5(7) . .
C42Z O10A C32A C33A -88.1(9) . .
O11A C31A C32A O10A -63.6(3) . .
C30A C31A C32A O10A 176.3(3) . .
O11A C31A C32A C33A 173.8(3) . .
C30A C31A C32A C33A 53.8(4) . .
C35A O9A C33A C34A -84.9(4) . .
C35A O9A C33A C32A 157.5(3) . .
O10A C32A C33A O9A -58.3(4) . .
C31A C32A C33A O9A 61.8(4) . .
O10A C32A C33A C34A -178.3(3) . .
C31A C32A C33A C34A -58.2(4) . .
C30A O8A C34A C33A -60.3(4) . .
O9A C33A C34A O8A -58.5(4) . .
C32A C33A C34A O8A 59.3(4) . .
C33A O9A C35A C36A -93.1(4) . .
O9A C35A C36A C37A 103.5(4) . .
O9A C35A C36A C41A -74.4(5) . .
C41A C36A C37A C38A -3.0(6) . .
C35A C36A C37A C38A 179.0(4) . .
C36A C37A C38A C39A 0.1(7) . .
C37A C38A C39A C40A 2.6(7) . .
C38A C39A C40A C41A -2.4(7) . .
C39A C40A C41A C36A -0.6(6) . .
C37A C36A C41A C40A 3.3(5) . .
C35A C36A C41A C40A -178.7(3) . .
C32A O10A C42A C43A 158.3(6) . .
C42Z O10A C42A C43A 63(5) . .
O10A C42A C43A C44A -25.7(15) . .
O10A C42A C43A C48A 146.7(9) . .
C48A C43A C44A C45A 4.4(18) . .
C42A C43A C44A C45A 176.1(13) . .
C43A C44A C45A C46A -2(2) . .
C44A C45A C46A C47A -2(4) . .
C45A C46A C47A C48A 3(4) . .
C46A C47A C48A C43A -1(3) . .
C44A C43A C48A C47A -3.2(15) . .
C42A C43A C48A C47A -176.3(12) . .
C44Z C45Z C46Z C47Z 3(3) . .
C45Z C46Z C47Z C48Z -2(3) . .
C31A O11A C49A C50A -140.3(4) . .
O11A C49A C50A C55A 78.2(6) . .
O11A C49A C50A C51A -96.2(5) . .
C55A C50A C51A C52A -0.1(6) . .
C49A C50A C51A C52A 174.4(4) . .
C50A C51A C52A C53A 1.2(7) . .
C51A C52A C53A C54A -2.4(6) . .
C51A C52A C53A C56A -173.8(4) . .
C52A C53A C54A C55A 2.7(6) . .
C56A C53A C54A C55A 174.4(4) . .
C51A C50A C55A C54A 0.4(6) . .
C49A C50A C55A C54A -174.1(4) . .
C53A C54A C55A C50A -1.7(6) . .
C57A O12A C56A C53A -177.6(4) . .
C54A C53A C56A O12A 133.1(5) . .
C52A C53A C56A O12A -55.4(6) . .
C56A O12A C57A C58A 101.4(4) . .
C56A O12A C57A C61A -136.1(4) . .
C62A O13A C58A C57A 166.1(3) . .
C62A O13A C58A C59A -72.1(4) . .
O12A C57A C58A O13A -56.5(4) . .
C61A C57A C58A O13A -179.8(3) . .
O12A C57A C58A C59A 179.7(3) . .
C61A C57A C58A C59A 56.4(4) . .
C69A O14A C59A C58A 156.4(3) . .
C69A O14A C59A C60A -84.1(4) . .
O13A C58A C59A O14A -51.1(5) . .
C57A C58A C59A O14A 68.4(4) . .
O13A C58A C59A C60A -172.8(3) . .
C57A C58A C59A C60A -53.3(4) . .
C61A O15A C60A C59A -60.5(4) . .
O14A C59A C60A O15A -64.4(4) . .
C58A C59A C60A O15A 54.4(4) . .
C77A O16A C61A O15A -60.3(4) . .
C77A O16A C61A C76A 58.6(4) . .
C77A O16A C61A C57A -179.3(3) . .
C60A O15A C61A O16A -57.0(4) . .
C60A O15A C61A C76A -177.1(3) . .
C60A O15A C61A C57A 61.3(4) . .
O12A C57A C61A O16A -61.9(4) . .
C58A C57A C61A O16A 61.6(4) . .
O12A C57A C61A O15A 177.6(3) . .
C58A C57A C61A O15A -58.9(4) . .
O12A C57A C61A C76A 58.7(4) . .
C58A C57A C61A C76A -177.8(3) . .
C58A O13A C62A C63A -162.0(3) . .
O13A C62A C63A C68A -136.1(4) . .
O13A C62A C63A C64A 45.8(5) . .
C68A C63A C64A C65A -0.6(7) . .
C62A C63A C64A C65A 177.5(4) . .
C63A C64A C65A C66A 0.0(8) . .
C64A C65A C66A C67A 0.2(8) . .
C65A C66A C67A C68A 0.2(8) . .
C64A C63A C68A C67A 1.1(6) . .
C62A C63A C68A C67A -177.1(4) . .
C66A C67A C68A C63A -0.9(7) . .
C59A O14A C69A C70A -67.6(4) . .
O14A C69A C70A C75A 103.9(4) . .
O14A C69A C70A C71A -72.9(5) . .
C75A C70A C71A C72A -1.1(6) . .
C69A C70A C71A C72A 175.9(4) . .
C70A C71A C72A C73A 0.4(7) . .
C71A C72A C73A C74A 0.3(8) . .
C72A C73A C74A C75A -0.2(8) . .
C71A C70A C75A C74A 1.2(6) . .
C69A C70A C75A C74A -175.7(4) . .
C73A C74A C75A C70A -0.5(7) . .
C78A O17A C76A C61A 48.0(4) . .
O16A C61A C76A O17A -54.0(4) . .
O15A C61A C76A O17A 67.0(4) . .
C57A C61A C76A O17A -173.4(3) . .
C61A O16A C77A C78A -55.3(4) . .
C82A O18A C78A O17A -64.0(4) . .
C82A O18A C78A C77A 179.7(3) . .
C82A O18A C78A C79A 56.4(4) . .
C76A O17A C78A O18A -152.3(3) . .
C76A O17A C78A C77A -42.2(4) . .
C76A O17A C78A C79A 88.0(4) . .
O16A C77A C78A O18A 158.4(3) . .
O16A C77A C78A O17A 44.9(4) . .
O16A C77A C78A C79A -82.6(4) . .
C1A O1A C79A C80A 85.3(4) . .
C1A O1A C79A C78A -155.3(3) . .
O18A C78A C79A O1A -173.5(3) . .
O17A C78A C79A O1A -55.4(4) . .
C77A C78A C79A O1A 72.1(4) . .
O18A C78A C79A C80A -53.2(4) . .
O17A C78A C79A C80A 64.9(4) . .
C77A C78A C79A C80A -167.6(3) . .
C90A O20A C80A C79A 157.3(4) . .
C90A O20A C80A C81A -80.2(4) . .
O1A C79A C80A O20A -62.4(4) . .
C78A C79A C80A O20A -179.6(3) . .
O1A C79A C80A C81A 173.3(3) . .
C78A C79A C80A C81A 56.1(4) . .
C83A O19A C81A C82A -87.3(4) . .
C83A O19A C81A C80A 154.1(3) . .
O20A C80A C81A O19A -60.6(4) . .
C79A C80A C81A O19A 61.8(4) . .
O20A C80A C81A C82A 178.7(3) . .
C79A C80A C81A C82A -58.9(4) . .
C78A O18A C82A C81A -60.2(4) . .
O19A C81A C82A O18A -59.7(4) . .
C80A C81A C82A O18A 58.6(4) . .
C81A O19A C83A C84A -92.5(5) . .
O19A C83A C84A C85A -30.1(6) . .
O19A C83A C84A C89A 154.0(4) . .
C89A C84A C85A C86A 1.0(8) . .
C83A C84A C85A C86A -175.0(5) . .
C84A C85A C86A C87A -1.2(10) . .
C85A C86A C87A C88A -0.1(9) . .
C86A C87A C88A C89A 1.6(8) . .
C85A C84A C89A C88A 0.5(7) . .
C83A C84A C89A C88A 176.5(4) . .
C87A C88A C89A C84A -1.8(7) . .
C80A O20A C90A C91A 178.2(4) . .
O20A C90A C91A C92A 65.3(6) . .
O20A C90A C91A C96A -117.3(5) . .
C96A C91A C92A C93A 1.4(8) . .
C90A C91A C92A C93A 178.8(5) . .
C91A C92A C93A C94A -0.8(9) . .
C92A C93A C94A C95A -0.2(9) . .
C93A C94A C95A C96A 0.5(10) . .
C94A C95A C96A C91A 0.2(10) . .
C92A C91A C96A C95A -1.1(8) . .
C90A C91A C96A C95A -178.5(6) . .
C31B O1B C1B C2B -134.1(5) 2_556 .
O1B C1B C2B C7D -88.9(7) . .
O1B C1B C2B C3D 95.7(6) . .
O1B C1B C2B C3B -179.7(6) . .
O1B C1B C2B C7B -4.0(7) . .
C7D C2B C3B C4B 63.0(9) . .
C3D C2B C3B C4B -69.3(9) . .
C7B C2B C3B C4B 5.0(11) . .
C1B C2B C3B C4B -179.2(7) . .
C6D C5B C4B C3B -62.5(9) . .
C6B C5B C4B C3B -7.8(12) . .
C4D C5B C4B C3B 64.9(9) . .
C8B C5B C4B C3B 178.1(7) . .
C2B C3B C4B C5B 0.6(14) . .
C4B C5B C6B C7B 9.1(11) . .
C6D C5B C6B C7B 64.2(8) . .
C4D C5B C6B C7B -55.2(8) . .
C8B C5B C6B C7B -176.4(6) . .
C5B C6B C7B C2B -3.3(11) . .
C7D C2B C7B C6B -62.1(8) . .
C3D C2B C7B C6B 62.7(8) . .
C3B C2B C7B C6B -3.2(10) . .
C1B C2B C7B C6B -179.3(6) . .
C7D C2B C3D C4D 3.4(12) . .
C3B C2B C3D C4D 58.7(8) . .
C7B C2B C3D C4D -61.1(8) . .
C1B C2B C3D C4D 178.9(7) . .
C2B C3D C4D C5B 3.5(12) . .
C4B C5B C4D C3D -68.7(8) . .
C6D C5B C4D C3D -10.8(11) . .
C6B C5B C4D C3D 56.4(8) . .
C8B C5B C4D C3D 173.5(7) . .
C4B C5B C6D C7D 68.5(10) . .
C6B C5B C6D C7D -64.2(10) . .
C4D C5B C6D C7D 11.7(13) . .
C8B C5B C6D C7D -172.9(8) . .
C3D C2B C7D C6D -3.1(13) . .
C3B C2B C7D C6D -57.5(9) . .
C7B C2B C7D C6D 68.9(9) . .
C1B C2B C7D C6D -178.3(7) . .
C5B C6D C7D C2B -5.1(15) . .
C9B O2B C8B C5B -175.7(4) . .
C4B C5B C8B O2B 37.6(8) . .
C6D C5B C8B O2B -52.7(8) . .
C6B C5B C8B O2B -136.8(5) . .
C4D C5B C8B O2B 122.5(6) . .
C8B O2B C9B C10B 104.6(4) . .
C8B O2B C9B C13B -133.6(4) . .
C14B O3B C10B C9B 105.7(5) . .
C14D O3B C10B C9B 165.3(5) . .
C14B O3B C10B C11B -132.2(5) . .
C14D O3B C10B C11B -72.6(5) . .
O2B C9B C10B O3B -60.0(4) . .
C13B C9B C10B O3B 177.8(3) . .
O2B C9B C10B C11B 177.5(3) . .
C13B C9B C10B C11B 55.3(4) . .
C21B O4B C11B C12B -83.0(4) . .
C21B O4B C11B C10B 157.1(4) . .
O3B C10B C11B O4B -53.4(4) . .
C9B C10B C11B O4B 67.9(4) . .
O3B C10B C11B C12B -175.6(3) . .
C9B C10B C11B C12B -54.3(4) . .
C13B O5B C12B C11B -62.7(4) . .
O4B C11B C12B O5B -62.8(4) . .
C10B C11B C12B O5B 56.7(4) . .
C29B O6B C13B O5B -57.6(4) . .
C29B O6B C13B C28B 61.1(4) . .
C29B O6B C13B C9B -176.4(3) . .
C12B O5B C13B O6B -56.1(4) . .
C12B O5B C13B C28B -175.8(3) . .
C12B O5B C13B C9B 61.8(4) . .
O2B C9B C13B O6B -60.2(4) . .
C10B C9B C13B O6B 62.4(4) . .
O2B C9B C13B O5B 179.8(3) . .
C10B C9B C13B O5B -57.6(4) . .
O2B C9B C13B C28B 60.3(4) . .
C10B C9B C13B C28B -177.1(3) . .
C10B O3B C14B C15B 154.9(4) . .
C14D O3B C14B C15B 46.3(5) . .
O3B C14B C15B C20B 24.8(9) . .
O3B C14B C15B C16B -161.4(6) . .
C20B C15B C16B C17B -4.8(11) . .
C14B C15B C16B C17B -178.0(7) . .
C15B C16B C17B C18B 11.9(18) . .
C16B C17B C18B C19B -22(3) . .
C17B C18B C19B C20B 22(3) . .
C16B C15B C20B C19B 5.2(12) . .
C14B C15B C20B C19B 178.0(7) . .
C18B C19B C20B C15B -11.0(16) . .
C16D C17D C18D C19D 1.6(19) . .
C17D C18D C19D C20D -2(2) . .
C11B O4B C21B C22B -68.6(7) . .
O4B C21B C22B C23B 114.5(6) . .
O4B C21B C22B C27B -64.5(8) . .
C27B C22B C23B C24B 2.1(8) . .
C21B C22B C23B C24B -176.9(5) . .
C22B C23B C24B C25B -0.8(9) . .
C23B C24B C25B C26B -0.7(10) . .
C24B C25B C26B C27B 0.7(12) . .
C25B C26B C27B C22B 0.7(13) . .
C23B C22B C27B C26B -2.1(11) . .
C21B C22B C27B C26B 176.9(7) . .
C30B O7B C28B C13B 46.8(4) . .
O6B C13B C28B O7B -55.8(4) . .
O5B C13B C28B O7B 64.7(4) . .
C9B C13B C28B O7B -175.3(3) . .
C13B O6B C29B C30B -56.1(4) . .
C34B O8B C30B O7B -64.4(4) . .
C34B O8B C30B C29B 178.0(3) . .
C34B O8B C30B C31B 55.3(4) . .
C28B O7B C30B O8B -150.9(3) . .
C28B O7B C30B C29B -39.9(4) . .
C28B O7B C30B C31B 89.2(4) . .
O6B C29B C30B O8B 157.9(3) . .
O6B C29B C30B O7B 43.6(4) . .
O6B C29B C30B C31B -82.8(4) . .
O8B C30B C31B O1B -171.5(3) . 2_556
O7B C30B C31B O1B -53.4(4) . 2_556
C29B C30B C31B O1B 73.8(4) . 2_556
O8B C30B C31B C32B -51.3(4) . .
O7B C30B C31B C32B 66.8(4) . .
C29B C30B C31B C32B -166.0(3) . .
C42B O10B C32B C31B 147.0(4) . .
C42B O10B C32B C33B -91.1(5) . .
O1B C31B C32B O10B -63.6(4) 2_556 .
C30B C31B C32B O10B 177.7(3) . .
O1B C31B C32B C33B 173.6(3) 2_556 .
C30B C31B C32B C33B 54.9(4) . .
C35B O9B C33B C34B -86.8(4) . .
C35B O9B C33B C32B 154.7(3) . .
O10B C32B C33B O9B -59.0(4) . .
C31B C32B C33B O9B 61.8(4) . .
O10B C32B C33B C34B -179.4(3) . .
C31B C32B C33B C34B -58.6(4) . .
C30B O8B C34B C33B -60.1(4) . .
O9B C33B C34B O8B -60.1(4) . .
C32B C33B C34B O8B 58.6(4) . .
C33B O9B C35B C36B -96.1(12) . .
O9B C35B C36B C41B -65.9(19) . .
O9B C35B C36B C37B 108.7(13) . .
C41B C36B C37B C38B 0(2) . .
C35B C36B C37B C38B -175.1(11) . .
C36B C37B C38B C39B -2(2) . .
C37B C38B C39B C40B 3(3) . .
C38B C39B C40B C41B -1(2) . .
C37B C36B C41B C40B 2(2) . .
C35B C36B C41B C40B 177.0(11) . .
C39B C40B C41B C36B -2.0(18) . .
C41D C36D C37D C38D 2(2) . .
C36D C37D C38D C39D -5(2) . .
C37D C38D C39D C40D 7(3) . .
C38D C39D C40D C41D -5(3) . .
C37D C36D C41D C40D 0(2) . .
C39D C40D C41D C36D 2(2) . .
C32B O10B C42B C43B 179.2(4) . .
O10B C42B C43B C44B -115.0(5) . .
O10B C42B C43B C48B 72.7(7) . .
C48B C43B C44B C45B 0.0 . .
C42B C43B C44B C45B -172.4(7) . .
C43B C44B C45B C46B 0.0 . .
C44B C45B C46B C47B 0.0 . .
C45B C46B C47B C48B 0.0 . .
C46B C47B C48B C43B 0.0 . .
C44B C43B C48B C47B 0.0 . .
C42B C43B C48B C47B 172.2(7) . .
C48D C43D C44D C45D 0.0 . .
C43D C44D C45D C46D 0.0 . .
C44D C45D C46D C47D 0.0 . .
C45D C46D C47D C48D 0.0 . .
C46D C47D C48D C43D 0.0 . .
C44D C43D C48D C47D 0.0 . .
C31C O1C C1C C2C -136.9(4) 2_556 .
O1C C1C C2C C3C 97.9(6) . .
O1C C1C C2C C3E -179.2(6) . .
O1C C1C C2C C7C -89.8(7) . .
O1C C1C C2C C7E 2.9(7) . .
C3E C2C C3C C4C 60.3(9) . .
C7C C2C C3C C4C 6.3(12) . .
C7E C2C C3C C4C -64.4(9) . .
C1C C2C C3C C4C 178.7(7) . .
C2C C3C C4C C5C 3.4(14) . .
C4E C5C C4C C3C -68.8(10) . .
C6C C5C C4C C3C -12.3(12) . .
C6E C5C C4C C3C 59.0(9) . .
C8C C5C C4C C3C 173.5(7) . .
C4E C5C C6C C7C 66.1(10) . .
C4C C5C C6C C7C 12.1(13) . .
C6E C5C C6C C7C -61.5(10) . .
C8C C5C C6C C7C -173.9(8) . .
C5C C6C C7C C2C -3.2(15) . .
C3C C2C C7C C6C -6.4(12) . .
C3E C2C C7C C6C -59.0(9) . .
C7E C2C C7C C6C 66.1(9) . .
C1C C2C C7C C6C -178.6(7) . .
C3C C2C C3E C4E -67.0(9) . .
C7C C2C C3E C4E 65.5(9) . .
C7E C2C C3E C4E 0.2(11) . .
C1C C2C C3E C4E -177.7(7) . .
C6C C5C C4E C3E -62.6(9) . .
C4C C5C C4E C3E 65.2(9) . .
C6E C5C C4E C3E 0.7(12) . .
C8C C5C C4E C3E 177.6(7) . .
C2C C3E C4E C5C -1.3(13) . .
C4E C5C C6E C7E 0.8(11) . .
C6C C5C C6E C7E 61.8(8) . .
C4C C5C C6E C7E -56.8(8) . .
C8C C5C C6E C7E -176.3(6) . .
C5C C6E C7E C2C -1.8(11) . .
C3C C2C C7E C6E 62.1(8) . .
C3E C2C C7E C6E 1.3(10) . .
C7C C2C C7E C6E -61.0(8) . .
C1C C2C C7E C6E 179.3(6) . .
C9C O2C C8C C5C -175.6(4) . .
C4E C5C C8C O2C 39.3(9) . .
C6C C5C C8C O2C -52.1(9) . .
C4C C5C C8C O2C 121.5(6) . .
C6E C5C C8C O2C -143.7(5) . .
C8C O2C C9C C10C 106.3(4) . .
C8C O2C C9C C13C -132.6(4) . .
C14C O3C C10C C11C -130.9(5) . .
C14E O3C C10C C11C -77.9(5) . .
C14C O3C C10C C9C 107.2(5) . .
C14E O3C C10C C9C 160.2(5) . .
O2C C9C C10C O3C -59.2(4) . .
C13C C9C C10C O3C 178.5(3) . .
O2C C9C C10C C11C 178.9(3) . .
C13C C9C C10C C11C 56.6(4) . .
C21C O4C C11C C12C -86.0(4) . .
C21C O4C C11C C10C 153.2(3) . .
O3C C10C C11C O4C -51.7(4) . .
C9C C10C C11C O4C 69.2(4) . .
O3C C10C C11C C12C -173.5(3) . .
C9C C10C C11C C12C -52.6(4) . .
C13C O5C C12C C11C -59.9(4) . .
O4C C11C C12C O5C -67.5(4) . .
C10C C11C C12C O5C 52.8(4) . .
C29C O6C C13C O5C -59.1(4) . .
C29C O6C C13C C28C 60.2(4) . .
C29C O6C C13C C9C -177.6(3) . .
C12C O5C C13C O6C -55.8(4) . .
C12C O5C C13C C28C -175.8(3) . .
C12C O5C C13C C9C 62.2(4) . .
O2C C9C C13C O6C -61.4(4) . .
C10C C9C C13C O6C 60.7(4) . .
O2C C9C C13C O5C 178.0(3) . .
C10C C9C C13C O5C -59.9(4) . .
O2C C9C C13C C28C 58.7(4) . .
C10C C9C C13C C28C -179.1(3) . .
C10C O3C C14C C15C 154.9(5) . .
C14E O3C C14C C15C 52.9(6) . .
O3C C14C C15C C16C -153.1(7) . .
O3C C14C C15C C20C 27.6(9) . .
C20C C15C C16C C17C -2.3(11) . .
C14C C15C C16C C17C 178.5(7) . .
C15C C16C C17C C18C -1.6(14) . .
C16C C17C C18C C19C 3.8(13) . .
C17C C18C C19C C20C -2.2(13) . .
C18C C19C C20C C15C -1.5(12) . .
C16C C15C C20C C19C 3.8(10) . .
C14C C15C C20C C19C -177.0(7) . .
C16E C17E C18E C19E -0.6(16) . .
C17E C18E C19E C20E 0.1(16) . .
C11C O4C C21C C22C -68.6(6) . .
O4C C21C C22C C23C 121.2(6) . .
O4C C21C C22C C27C -59.3(8) . .
C27C C22C C23C C24C 1.0(9) . .
C21C C22C C23C C24C -179.5(5) . .
C22C C23C C24C C25C -0.6(9) . .
C23C C24C C25C C26C 0.4(10) . .
C24C C25C C26C C27C -0.7(11) . .
C23C C22C C27C C26C -1.3(11) . .
C21C C22C C27C C26C 179.2(6) . .
C25C C26C C27C C22C 1.2(12) . .
C30C O7C C28C C13C 50.0(4) . .
O6C C13C C28C O7C -57.6(4) . .
O5C C13C C28C O7C 63.9(3) . .
C9C C13C C28C O7C -176.7(3) . .
C13C O6C C29C C30C -53.6(4) . .
C34C O8C C30C O7C -64.6(3) . .
C34C O8C C30C C29C 178.2(3) . .
C34C O8C C30C C31C 55.3(4) . .
C28C O7C C30C O8C -151.7(3) . .
C28C O7C C30C C29C -41.4(4) . .
C28C O7C C30C C31C 88.7(3) . .
O6C C29C C30C O8C 156.1(3) . .
O6C C29C C30C O7C 42.3(4) . .
O6C C29C C30C C31C -84.9(4) . .
O8C C30C C31C O1C -171.8(3) . 2_556
O7C C30C C31C O1C -53.9(4) . 2_556
C29C C30C C31C O1C 74.0(4) . 2_556
O8C C30C C31C C32C -51.4(4) . .
O7C C30C C31C C32C 66.5(4) . .
C29C C30C C31C C32C -165.6(3) . .
C42C O10C C32C C33C -88.3(5) . .
C42C O10C C32C C31C 149.9(4) . .
O1C C31C C32C O10C -63.2(4) 2_556 .
C30C C31C C32C O10C 178.7(3) . .
O1C C31C C32C C33C 173.8(3) 2_556 .
C30C C31C C32C C33C 55.7(4) . .
C35C O9C C33C C34C -84.9(4) . .
C35C O9C C33C C32C 157.2(3) . .
O10C C32C C33C O9C -59.3(4) . .
C31C C32C C33C O9C 61.3(4) . .
O10C C32C C33C C34C -179.7(3) . .
C31C C32C C33C C34C -59.1(4) . .
C30C O8C C34C C33C -60.2(4) . .
O9C C33C C34C O8C -59.2(4) . .
C32C C33C C34C O8C 59.1(4) . .
C33C O9C C35C C36C -95.0(10) . .
O9C C35C C36C C41C -28(2) . .
O9C C35C C36C C37C 143.5(17) . .
C41C C36C C37C C38C -10(3) . .
C35C C36C C37C C38C 177.6(13) . .
C36C C37C C38C C39C 2(2) . .
C37C C38C C39C C40C 5(3) . .
C38C C39C C40C C41C -3(3) . .
C37C C36C C41C C40C 12(3) . .
C35C C36C C41C C40C -176.3(16) . .
C39C C40C C41C C36C -5(2) . .
C41E C36E C37E C38E 6(2) . .
C36E C37E C38E C39E -2(2) . .
C37E C38E C39E C40E -2(2) . .
C38E C39E C40E C41E 1.3(19) . .
C39E C40E C41E C36E 2.7(15) . .
C37E C36E C41E C40E -6(2) . .
C32C O10C C42C C43C 159.2(5) . .
O10C C42C C43C C44C -35.5(12) . .
O10C C42C C43C C48C 143.0(10) . .
C48C C43C C44C C45C -2.0(19) . .
C42C C43C C44C C45C 176.5(10) . .
C43C C44C C45C C46C 1(2) . .
C44C C45C C46C C47C -1(2) . .
C45C C46C C47C C48C 1(2) . .
C44C C43C C48C C47C 2(2) . .
C42C C43C C48C C47C -176.4(12) . .
C46C C47C C48C C43C -2(2) . .
C48E C43E C44E C45E -2(2) . .
C43E C44E C45E C46E 2(3) . .
C44E C45E C46E C47E -2(3) . .
C45E C46E C47E C48E 3(2) . .
C44E C43E C48E C47E 2.9(17) . .
C46E C47E C48E C43E -3.1(16) . .
