#------------------------------------------------------------------------------
#$Date: 2015-09-05 23:48:07 +0300 (Sat, 05 Sep 2015) $
#$Revision: 154566 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/33/4513373.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_4513373
loop_
_publ_author_name
'Pfeiffer, Constance R.'
'Fowler, Drew A.'
'Atwood, Jerry L.'
_publ_section_title
;
 Selective Complexation in Three Component Cocrystals Composed of
 Pyrogallol[4]arene and Fluorescent Probes Pyrene and
 1-(2-Pyridylazo)-2-naphthol
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3992
_journal_paper_doi               10.1021/acs.cgd.5b00609
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(C52 H72 O12), 4(C16 H10), 5(C3 H8 O)'
_chemical_formula_sum            'C183 H224 O29'
_chemical_formula_weight         2887.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.840(2)
_cell_angle_beta                 114.042(2)
_cell_angle_gamma                105.603(2)
_cell_formula_units_Z            2
_cell_length_a                   19.858(2)
_cell_length_b                   20.880(3)
_cell_length_c                   22.297(3)
_cell_measurement_reflns_used    9027
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.7
_cell_measurement_theta_min      2.3
_cell_volume                     8050.4(18)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69930
_diffrn_reflns_theta_full        23.64
_diffrn_reflns_theta_max         23.64
_diffrn_reflns_theta_min         1.01
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3108
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1863
_refine_ls_number_reflns         24044
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1737P)²+11.0277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2689
_refine_ls_wR_factor_ref         0.3158
_reflns_number_gt                14635
_reflns_number_total             24044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00609_si_001.cif
_cod_data_source_block           Cocrystal2
_cod_depositor_comments
'Adding full bibliography for 4513372--4513374.cif.'
_cod_original_cell_volume        8050.5(16)
_cod_database_code               4513373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O12B O 0.19167(18) 0.72841(14) 0.42890(16) 0.0311(7) Uani 1 1 d . . .
H12B H 0.2355 0.7320 0.4305 0.037 Uiso 1 1 calc R . .
O10B O -0.01670(17) 0.54902(14) 0.42590(15) 0.0319(7) Uani 1 1 d . . .
H10B H -0.0014 0.5719 0.4639 0.038 Uiso 1 1 d . . .
O4B O 0.44147(18) 0.43216(15) 0.42659(17) 0.0368(8) Uani 1 1 d . . .
H4B H 0.4660 0.4076 0.4520 0.044 Uiso 1 1 d . . .
O12A O 0.04354(16) 1.07328(15) 0.58355(15) 0.0290(7) Uani 1 1 d . . .
H12A H 0.0341 1.0313 0.5799 0.035 Uiso 1 1 calc R . .
O9A O 0.35257(18) 1.21512(15) 0.53974(16) 0.0325(7) Uani 1 1 d . . .
H9A H 0.3214 1.2203 0.5545 0.039 Uiso 1 1 calc R . .
O9B O -0.02266(18) 0.41980(15) 0.44347(15) 0.0307(7) Uani 1 1 d . . .
H9B H -0.0236 0.4581 0.4330 0.037 Uiso 1 1 calc R . .
O7A O 0.50321(18) 1.06947(15) 0.55074(16) 0.0338(8) Uani 1 1 d . . .
H7A H 0.4855 1.0731 0.5102 0.041 Uiso 1 1 calc R . .
O11A O 0.09593(17) 1.19447(15) 0.54447(15) 0.0315(7) Uani 1 1 d . . .
H11A H 0.0519 1.1775 0.5433 0.038 Uiso 1 1 calc R . .
O3A O 0.18791(16) 0.79799(14) 0.54013(14) 0.0278(7) Uani 1 1 d . . .
H3A H 0.2337 0.7966 0.5552 0.033 Uiso 1 1 calc R . .
O7B O 0.10266(19) 0.25781(16) 0.43421(16) 0.0357(8) Uani 1 1 d . . .
H7B H 0.0898 0.2468 0.4650 0.043 Uiso 1 1 calc R . .
O6A O 0.54092(17) 0.95261(15) 0.58421(16) 0.0331(8) Uani 1 1 d . . .
H6A H 0.5371 0.9890 0.5695 0.040 Uiso 1 1 d . . .
O11B O 0.08564(18) 0.67462(15) 0.47648(15) 0.0318(7) Uani 1 1 d . . .
H11B H 0.1194 0.7123 0.4876 0.038 Uiso 1 1 calc R . .
O8A O 0.42440(18) 1.15311(16) 0.48472(16) 0.0355(8) Uani 1 1 d . . .
H8A H 0.3805 1.1559 0.4600 0.043 Uiso 1 1 calc R . .
O6B O 0.23616(18) 0.25146(15) 0.42624(17) 0.0354(8) Uani 1 1 d . . .
H6B H 0.1952 0.2493 0.4299 0.042 Uiso 1 1 calc R . .
O2A O 0.06087(16) 0.84283(15) 0.48551(14) 0.0298(7) Uani 1 1 d . . .
H2A H 0.0802 0.8383 0.4591 0.036 Uiso 1 1 calc R . .
O1A O 0.04727(16) 0.94595(14) 0.55030(14) 0.0287(7) Uani 1 1 d . . .
H1A H 0.0172 0.9210 0.5129 0.034 Uiso 1 1 d . . .
C16B C 0.0386(2) 0.3396(2) 0.4372(2) 0.0278(10) Uani 1 1 d . . .
O8B O 0.03609(19) 0.31723(16) 0.49416(16) 0.0362(8) Uani 1 1 d . . .
H8B H -0.0043 0.3201 0.4962 0.043 Uiso 1 1 calc R . .
O1B O 0.33396(19) 0.72741(15) 0.43453(17) 0.0412(8) Uani 1 1 d . . .
H1B H 0.3506 0.7270 0.4770 0.049 Uiso 1 1 d . . .
C2A C 0.1193(2) 0.8711(2) 0.5474(2) 0.0224(9) Uani 1 1 d . . .
O5B O 0.38941(17) 0.31948(15) 0.47450(17) 0.0375(8) Uani 1 1 d . . .
H5B H 0.3666 0.2869 0.4879 0.045 Uiso 1 1 calc R . .
O3B O 0.46713(18) 0.56687(16) 0.44364(17) 0.0409(8) Uani 1 1 d . . .
H3B H 0.4574 0.5255 0.4330 0.049 Uiso 1 1 calc R . .
O5A O 0.44917(18) 0.82000(15) 0.54501(17) 0.0351(8) Uani 1 1 d . . .
H5A H 0.4909 0.8374 0.5421 0.042 Uiso 1 1 calc R . .
C9A C 0.4410(2) 0.8628(2) 0.5881(2) 0.0267(10) Uani 1 1 d . . .
O4A O 0.33112(18) 0.77362(15) 0.58196(16) 0.0363(8) Uani 1 1 d . . .
H4A H 0.3183 0.7678 0.5403 0.044 Uiso 1 1 d . . .
O10A O 0.25084(18) 1.25193(15) 0.58080(16) 0.0337(8) Uani 1 1 d . . .
H10A H 0.2356 1.2830 0.5900 0.040 Uiso 1 1 calc R . .
C24A C 0.1225(2) 1.1035(2) 0.6079(2) 0.0236(10) Uani 1 1 d . . .
C3A C 0.1839(2) 0.8492(2) 0.5776(2) 0.0226(9) Uani 1 1 d . . .
C23A C 0.1469(2) 1.1642(2) 0.5868(2) 0.0263(10) Uani 1 1 d . . .
C22A C 0.2257(2) 1.1956(2) 0.6071(2) 0.0246(10) Uani 1 1 d . . .
C2B C 0.4002(3) 0.6460(2) 0.4371(3) 0.0358(12) Uani 1 1 d . . .
C23B C 0.0894(3) 0.6387(2) 0.4264(2) 0.0276(10) Uani 1 1 d . . .
C1A C 0.1101(2) 0.9222(2) 0.5807(2) 0.0219(9) Uani 1 1 d . . .
C22B C 0.0371(3) 0.5751(2) 0.4006(2) 0.0264(10) Uani 1 1 d . . .
C6A C 0.1641(2) 0.9518(2) 0.6452(2) 0.0207(9) Uani 1 1 d . . .
C4A C 0.2389(2) 0.87696(19) 0.6422(2) 0.0207(9) Uani 1 1 d . . .
O2B O 0.46045(19) 0.68380(16) 0.49451(19) 0.0497(10) Uani 1 1 d . . .
H2B H 0.4770 0.7228 0.4871 0.060 Uiso 1 1 d . . .
C12A C 0.4166(2) 0.9445(2) 0.6710(2) 0.0256(10) Uani 1 1 d . . .
H1 H 0.4076 0.9727 0.6990 0.031 Uiso 1 1 calc R . .
C8B C 0.3632(3) 0.3983(2) 0.4002(2) 0.0299(11) Uani 1 1 d . . .
C40 C 0.4709(2) 1.1022(2) 0.5810(2) 0.0263(10) Uani 1 1 d . . .
C16A C 0.4283(2) 1.1436(2) 0.5468(2) 0.0263(10) Uani 1 1 d . . .
C24B C 0.1433(2) 0.6638(2) 0.4011(2) 0.0255(10) Uani 1 1 d . . .
C27B C 0.0365(3) 0.5366(2) 0.3488(2) 0.0273(10) Uani 1 1 d . . .
C9B C 0.3358(3) 0.3411(2) 0.4248(2) 0.0326(11) Uani 1 1 d . . .
C10B C 0.2569(3) 0.3085(2) 0.3992(2) 0.0300(11) Uani 1 1 d . . .
C27A C 0.2807(2) 1.1673(2) 0.6494(2) 0.0240(10) Uani 1 1 d . . .
C8A C 0.3822(2) 0.8376(2) 0.6082(2) 0.0267(10) Uani 1 1 d . . .
C18A C 0.4038(2) 1.1667(2) 0.6418(2) 0.0253(10) Uani 1 1 d . . .
C20B C 0.0778(2) 0.3279(2) 0.3490(2) 0.0281(10) Uani 1 1 d . . .
C11B C 0.2042(3) 0.3310(2) 0.3473(2) 0.0299(11) Uani 1 1 d . . .
C20A C 0.4820(2) 1.0920(2) 0.6453(2) 0.0257(10) Uani 1 1 d . . .
C21B C -0.0224(3) 0.4666(2) 0.3198(2) 0.0276(10) Uani 1 1 d . . .
H21B H -0.0652 0.4649 0.3330 0.033 Uiso 1 1 calc R . .
C10A C 0.4861(2) 0.9296(2) 0.6087(2) 0.0270(10) Uani 1 1 d . . .
C7B C 0.3432(3) 0.4850(2) 0.3206(2) 0.0313(11) Uani 1 1 d . . .
H2 H 0.3992 0.4904 0.3337 0.038 Uiso 1 1 calc R . .
C11A C 0.4759(2) 0.9711(2) 0.6519(2) 0.0239(10) Uani 1 1 d . . .
C17B C 0.0100(2) 0.3917(2) 0.4098(2) 0.0262(10) Uani 1 1 d . . .
C25A C 0.1762(2) 1.07434(19) 0.6513(2) 0.0209(9) Uani 1 1 d . . .
C1B C 0.3362(3) 0.6684(2) 0.4074(3) 0.0361(12) Uani 1 1 d . . .
C17A C 0.3943(2) 1.1748(2) 0.5773(2) 0.0275(10) Uani 1 1 d . . .
C28A C 0.1516(2) 1.0093(2) 0.6780(2) 0.0230(9) Uani 1 1 d . . .
H28A H 0.0947 0.9984 0.6640 0.028 Uiso 1 1 calc R . .
C13A C 0.3700(2) 0.8781(2) 0.6504(2) 0.0243(10) Uani 1 1 d . . .
C6B C 0.2722(3) 0.6319(2) 0.3501(2) 0.0321(11) Uani 1 1 d . B .
C14B C 0.1171(3) 0.2947(2) 0.3175(2) 0.0297(10) Uani 1 1 d . . .
H14B H 0.1115 0.2487 0.3308 0.036 Uiso 1 1 calc R . .
C26A C 0.2542(2) 1.1067(2) 0.6698(2) 0.0242(10) Uani 1 1 d . . .
H26A H 0.2911 1.0865 0.6977 0.029 Uiso 1 1 calc R . .
C4B C 0.3396(3) 0.5486(2) 0.3519(2) 0.0303(11) Uani 1 1 d . B .
C19A C 0.4477(2) 1.1246(2) 0.6748(2) 0.0266(10) Uani 1 1 d . . .
H19A H 0.4544 1.1181 0.7187 0.032 Uiso 1 1 calc R . .
C15B C 0.0728(2) 0.3088(2) 0.4068(2) 0.0279(10) Uani 1 1 d . . .
C3B C 0.4014(3) 0.5858(2) 0.4104(2) 0.0341(11) Uani 1 1 d . . .
C21A C 0.3675(2) 1.2026(2) 0.6749(2) 0.0262(10) Uani 1 1 d . . .
H21A H 0.3731 1.2483 0.6610 0.031 Uiso 1 1 calc R . .
C26B C 0.0910(3) 0.5638(2) 0.3245(2) 0.0295(10) Uani 1 1 d . . .
H26B H 0.0918 0.5378 0.2897 0.035 Uiso 1 1 calc R . .
C25B C 0.1440(3) 0.6271(2) 0.3490(2) 0.0276(10) Uani 1 1 d . B .
C7A C 0.3077(2) 0.8503(2) 0.6755(2) 0.0231(9) Uani 1 1 d . . .
H3 H 0.2881 0.8006 0.6614 0.028 Uiso 1 1 calc R . .
C5A C 0.2276(2) 0.9280(2) 0.6744(2) 0.0216(9) Uani 1 1 d . . .
H4 H 0.2647 0.9473 0.7182 0.026 Uiso 1 1 calc R . .
C19B C 0.0471(2) 0.3791(2) 0.3222(2) 0.0278(10) Uani 1 1 d . . .
H19B H 0.0501 0.3925 0.2826 0.033 Uiso 1 1 calc R . .
C12B C 0.2329(3) 0.3883(2) 0.3234(2) 0.0292(10) Uani 1 1 d . . .
H5 H 0.1975 0.4047 0.2889 0.035 Uiso 1 1 calc R . .
C29A C 0.3425(3) 0.8613(2) 0.7516(2) 0.0279(10) Uani 1 1 d . . .
H29A H 0.3689 0.9098 0.7680 0.033 Uiso 1 1 calc R . .
H29B H 0.3005 0.8469 0.7661 0.033 Uiso 1 1 calc R . .
C13B C 0.3125(3) 0.4228(2) 0.3487(2) 0.0310(11) Uani 1 1 d . . .
C29B C 0.3040(3) 0.4749(2) 0.2446(2) 0.0353(11) Uani 1 1 d . . .
H29C H 0.2473 0.4629 0.2295 0.042 Uiso 1 1 calc R . .
H29D H 0.3209 0.5176 0.2288 0.042 Uiso 1 1 calc R . .
C14A C 0.5272(2) 1.0439(2) 0.6789(2) 0.0274(10) Uani 1 1 d . . .
H14A H 0.5706 1.0508 0.6655 0.033 Uiso 1 1 calc R . .
C28B C 0.2013(3) 0.6560(2) 0.3190(2) 0.0319(11) Uani 1 1 d . . .
H28B H 0.2197 0.7057 0.3326 0.038 Uiso 1 1 calc R A 1
C35B C 0.0791(3) 0.2846(2) 0.2420(2) 0.0367(11) Uani 1 1 d . . .
H35A H 0.0223 0.2681 0.2265 0.044 Uiso 1 1 calc R . .
H35B H 0.0916 0.3286 0.2266 0.044 Uiso 1 1 calc R . .
C41B C -0.0589(3) 0.4563(2) 0.2438(2) 0.0380(12) Uani 1 1 d . F .
H41A H -0.0175 0.4660 0.2284 0.046 Uiso 1 1 calc R . .
H41B H -0.0905 0.4088 0.2272 0.046 Uiso 1 1 calc R . .
C48A C 0.1635(3) 1.0681(3) 0.7835(2) 0.0386(12) Uani 1 1 d . . .
H48A H 0.1067 1.0508 0.7678 0.046 Uiso 1 1 calc R . .
H48B H 0.1753 1.1117 0.7672 0.046 Uiso 1 1 calc R . .
C18B C 0.0121(2) 0.4116(2) 0.3508(2) 0.0260(10) Uani 1 1 d . . .
C5B C 0.2764(3) 0.5727(2) 0.3238(2) 0.0311(11) Uani 1 1 d . . .
H6 H 0.2338 0.5476 0.2845 0.037 Uiso 1 1 calc R B .
C41A C 0.4078(3) 1.2129(2) 0.7510(2) 0.0294(10) Uani 1 1 d . . .
H41C H 0.3974 1.1689 0.7669 0.035 Uiso 1 1 calc R . .
H41D H 0.4643 1.2312 0.7657 0.035 Uiso 1 1 calc R . .
C42A C 0.3807(3) 1.2608(2) 0.7824(2) 0.0396(12) Uani 1 1 d . . .
H42A H 0.3901 1.3044 0.7655 0.047 Uiso 1 1 calc R . .
H42B H 0.3243 1.2420 0.7682 0.047 Uiso 1 1 calc R . .
C35A C 0.5636(3) 1.0562(2) 0.7548(2) 0.0355(11) Uani 1 1 d . . .
H35C H 0.5926 1.1044 0.7703 0.043 Uiso 1 1 calc R . .
H35D H 0.5220 1.0451 0.7701 0.043 Uiso 1 1 calc R . .
C30A C 0.4000(3) 0.8222(3) 0.7818(2) 0.0418(12) Uani 1 1 d . . .
H30A H 0.4420 0.8372 0.7674 0.050 Uiso 1 1 calc R . .
H30B H 0.3735 0.7740 0.7642 0.050 Uiso 1 1 calc R . .
C30B C 0.3227(3) 0.4200(3) 0.2141(3) 0.0462(13) Uani 1 1 d . . .
H30C H 0.3792 0.4330 0.2278 0.055 Uiso 1 1 calc R . .
H30D H 0.3080 0.3778 0.2316 0.055 Uiso 1 1 calc R . .
C43A C 0.4206(4) 1.2729(3) 0.8571(3) 0.0576(16) Uani 1 1 d . . .
H43A H 0.4772 1.2904 0.8713 0.069 Uiso 1 1 calc R . .
H43B H 0.4099 1.2295 0.8739 0.069 Uiso 1 1 calc R . .
C36A C 0.6181(3) 1.0144(3) 0.7857(2) 0.0448(13) Uani 1 1 d . . .
H36A H 0.5891 0.9663 0.7694 0.054 Uiso 1 1 calc R . .
H36B H 0.6598 1.0261 0.7706 0.054 Uiso 1 1 calc R . .
C47B C 0.1750(10) 0.6456(8) 0.2481(8) 0.031(4) Uani 0.50 1 d P B 1
H47A H 0.1517 0.5970 0.2312 0.038 Uiso 0.50 1 calc PR B 1
H47B H 0.2194 0.6627 0.2368 0.038 Uiso 0.50 1 calc PR B 1
C31A C 0.4356(3) 0.8301(3) 0.8574(3) 0.0527(15) Uani 1 1 d . . .
H31A H 0.3938 0.8185 0.8724 0.063 Uiso 1 1 calc R . .
H31B H 0.4664 0.8776 0.8754 0.063 Uiso 1 1 calc R . .
C47A C 0.1899(3) 1.0192(2) 0.7539(2) 0.0268(10) Uani 1 1 d . . .
H47C H 0.1774 0.9753 0.7695 0.032 Uiso 1 1 calc R . .
H47D H 0.2467 1.0362 0.7698 0.032 Uiso 1 1 calc R . .
C49A C 0.2014(4) 1.0796(3) 0.8592(3) 0.0571(16) Uani 1 1 d . . .
H49A H 0.2582 1.0974 0.8749 0.069 Uiso 1 1 calc R . .
H49B H 0.1901 1.0359 0.8755 0.069 Uiso 1 1 calc R . .
C36B C 0.1032(4) 0.2360(3) 0.2102(3) 0.0551(15) Uani 1 1 d . . .
H36C H 0.0943 0.1930 0.2280 0.066 Uiso 1 1 calc R . .
H36D H 0.1593 0.2542 0.2227 0.066 Uiso 1 1 calc R . .
C42B C -0.1098(4) 0.5014(3) 0.2151(3) 0.0621(18) Uani 1 1 d . . .
H42C H -0.1498 0.4898 0.2322 0.075 Uiso 1 1 calc R C 1
H42D H -0.0769 0.5476 0.2365 0.075 Uiso 1 1 calc R C 1
C11E C 0.2156(7) 0.9400(6) 0.3364(6) 0.049(3) Uiso 0.50 1 d PD D 1
C50A C 0.1742(4) 1.1284(4) 0.8892(3) 0.0703(19) Uani 1 1 d . . .
H50A H 0.2094 1.1415 0.9370 0.084 Uiso 1 1 calc R . .
H50B H 0.1783 1.1696 0.8677 0.084 Uiso 1 1 calc R . .
C37A C 0.6543(4) 1.0245(4) 0.8610(3) 0.072(2) Uani 1 1 d . . .
H37A H 0.6128 1.0132 0.8763 0.086 Uiso 1 1 calc R . .
H37B H 0.6842 1.0724 0.8776 0.086 Uiso 1 1 calc R . .
C44A C 0.3956(5) 1.3222(4) 0.8883(4) 0.080(2) Uani 1 1 d . . .
H44A H 0.4320 1.3353 0.9358 0.096 Uiso 1 1 calc R . .
H44B H 0.3990 1.3632 0.8666 0.096 Uiso 1 1 calc R . .
C31B C 0.2817(4) 0.4074(3) 0.1393(3) 0.0665(18) Uani 1 1 d . . .
H31C H 0.2929 0.4505 0.1220 0.080 Uiso 1 1 calc R . .
H31D H 0.2253 0.3909 0.1257 0.080 Uiso 1 1 calc R . .
C32A C 0.4880(5) 0.7850(5) 0.8847(3) 0.098(3) Uani 1 1 d . . .
H32A H 0.4575 0.7380 0.8644 0.117 Uiso 1 1 calc R . .
H32B H 0.5306 0.7981 0.8707 0.117 Uiso 1 1 calc R . .
C1E C 0.0920(7) 1.0882(6) 0.3941(6) 0.044(3) Uiso 0.50 1 d PD D 1
H1E H 0.0873 1.1144 0.4266 0.053 Uiso 0.50 1 calc PR D 1
C9E C 0.2516(6) 0.9725(5) 0.4532(5) 0.048(3) Uiso 0.50 1 d PD D 1
C5E C 0.1550(6) 1.0143(5) 0.3699(5) 0.034(2) Uiso 0.50 1 d PD D 1
C32B C 0.3048(6) 0.3569(4) 0.1075(4) 0.102(3) Uani 1 1 d D . .
H32C H 0.2838 0.3584 0.0592 0.123 Uiso 1 1 calc R . .
H32D H 0.3619 0.3709 0.1252 0.123 Uiso 1 1 calc R . .
C7E C 0.1956(7) 1.0460(6) 0.4901(6) 0.053(3) Uiso 0.50 1 d PD D 1
H7E H 0.1925 1.0701 0.5248 0.064 Uiso 0.50 1 calc PR D 1
C4E C 0.1093(6) 1.0175(5) 0.3018(6) 0.043(3) Uiso 0.50 1 d PD D 1
C8E C 0.2391(7) 1.0114(6) 0.5032(5) 0.043(3) Uiso 0.50 1 d PD D 1
H8E H 0.2674 1.0087 0.5487 0.052 Uiso 0.50 1 calc PR D 1
C10E C 0.2067(6) 0.9755(6) 0.3859(4) 0.038(3) Uiso 0.50 1 d PD D 1
C48B C 0.1137(6) 0.6833(5) 0.2146(5) 0.037(2) Uiso 0.50 1 d P B 1
H48C H 0.0651 0.6592 0.2176 0.044 Uiso 0.50 1 calc PR B 1
H48D H 0.1328 0.7290 0.2396 0.044 Uiso 0.50 1 calc PR B 1
C15E C 0.3118(7) 0.9003(6) 0.4291(6) 0.049(3) Uiso 0.50 1 d PD D 1
H15E H 0.3445 0.8725 0.4433 0.058 Uiso 0.50 1 calc PR D 1
C10F C 0.4384(7) 0.5874(6) 0.1703(6) 0.057(3) Uiso 0.50 1 d PD E 1
C38B C 0.0852(6) 0.1727(4) 0.1032(5) 0.117(3) Uani 1 1 d D . .
H38A H 0.0642 0.1744 0.0548 0.141 Uiso 1 1 calc R . .
H38B H 0.1423 0.1880 0.1209 0.141 Uiso 1 1 calc R . .
C43B C -0.1505(9) 0.5063(8) 0.1455(7) 0.045(4) Uiso 0.40 1 d P F 1
H43C H -0.1981 0.5185 0.1370 0.054 Uiso 0.40 1 calc PR F 1
H43D H -0.1647 0.4631 0.1177 0.054 Uiso 0.40 1 calc PR F 1
C37B C 0.0603(5) 0.2226(4) 0.1349(3) 0.090(2) Uani 1 1 d . . .
H37C H 0.0694 0.2655 0.1170 0.108 Uiso 1 1 calc R . .
H37D H 0.0041 0.2046 0.1222 0.108 Uiso 1 1 calc R . .
C13E C 0.1197(7) 0.9820(6) 0.2516(6) 0.047(3) Uiso 0.50 1 d PD D 1
H13E H 0.0902 0.9843 0.2062 0.057 Uiso 0.50 1 calc PR D 1
C52A C 0.0671(7) 1.1514(6) 0.9098(6) 0.154(5) Uani 1 1 d . . .
H52A H 0.0993 1.1635 0.9577 0.230 Uiso 1 1 calc R . .
H52B H 0.0130 1.1313 0.9017 0.230 Uiso 1 1 calc R . .
H52C H 0.0720 1.1917 0.8881 0.230 Uiso 1 1 calc R . .
C33A C 0.5225(6) 0.7878(7) 0.9589(4) 0.133(4) Uani 1 1 d . . .
H33A H 0.4829 0.7876 0.9752 0.159 Uiso 1 1 calc R . .
H33B H 0.5401 0.7479 0.9713 0.159 Uiso 1 1 calc R . .
C49B C 0.0967(8) 0.6891(7) 0.1444(7) 0.075(4) Uiso 0.50 1 d P B 1
H49C H 0.0688 0.6440 0.1177 0.090 Uiso 0.50 1 calc PR B 1
H49D H 0.1459 0.7060 0.1401 0.090 Uiso 0.50 1 calc PR B 1
C38A C 0.7083(6) 0.9809(5) 0.8904(4) 0.119(4) Uani 1 1 d . . .
H38C H 0.6795 0.9338 0.8696 0.143 Uiso 1 1 calc R . .
H38D H 0.7522 0.9955 0.8781 0.143 Uiso 1 1 calc R . .
C51A C 0.0935(5) 1.1011(5) 0.8820(4) 0.107(3) Uani 1 1 d . . .
H51A H 0.0897 1.0610 0.9050 0.128 Uiso 1 1 calc R . .
H51B H 0.0583 1.0865 0.8344 0.128 Uiso 1 1 calc R . .
C11F C 0.4055(9) 0.5756(8) 0.1011(7) 0.089(5) Uiso 0.50 1 d PD E 1
C3E C 0.0584(7) 1.0573(6) 0.2883(6) 0.057(3) Uiso 0.50 1 d PD D 1
H3E H 0.0279 1.0608 0.2435 0.068 Uiso 0.50 1 calc PR D 1
C12E C 0.1699(9) 0.9455(7) 0.2671(7) 0.056(4) Uiso 0.50 1 d PD D 1
H12E H 0.1756 0.9233 0.2328 0.067 Uiso 0.50 1 calc PR D 1
C16F C 0.4235(13) 0.5272(10) 0.0713(10) 0.108(6) Uiso 0.50 1 d PD E 1
H16F H 0.4048 0.5177 0.0245 0.130 Uiso 0.50 1 calc PR E 1
C44B C -0.0929(9) 0.5618(8) 0.1306(8) 0.061(4) Uani 0.40 1 d P F 1
H44C H -0.0478 0.5464 0.1369 0.074 Uiso 0.40 1 calc PR F 1
H44D H -0.0742 0.6020 0.1639 0.074 Uiso 0.40 1 calc PR F 1
C6F C 0.4493(8) 0.6532(6) 0.2692(6) 0.062(4) Uiso 0.50 1 d PD E 1
C5F C 0.4218(7) 0.6395(5) 0.2019(5) 0.053(3) Uiso 0.50 1 d PD E 1
C1F C 0.4318(9) 0.7041(7) 0.2980(7) 0.081(4) Uiso 0.50 1 d PD E 1
H1F H 0.4526 0.7149 0.3448 0.097 Uiso 0.50 1 calc PR E 1
C6E C 0.1483(6) 1.0502(5) 0.4205(5) 0.044(3) Uiso 0.50 1 d PD D 1
C40B C 0.0884(8) 0.0561(6) 0.0828(6) 0.172(6) Uani 1 1 d . . .
H40A H 0.0543 0.0440 0.0352 0.258 Uiso 1 1 calc R . .
H40B H 0.0874 0.0154 0.1041 0.258 Uiso 1 1 calc R . .
H40C H 0.1413 0.0788 0.0889 0.258 Uiso 1 1 calc R . .
C50B C 0.0476(10) 0.7365(9) 0.1168(8) 0.093(5) Uiso 0.50 1 d P B 1
H50C H 0.0756 0.7819 0.1427 0.112 Uiso 0.50 1 calc PR B 1
H50D H -0.0017 0.7199 0.1210 0.112 Uiso 0.50 1 calc PR B 1
C16E C 0.2677(7) 0.9035(6) 0.3553(6) 0.059(3) Uiso 0.50 1 d PD D 1
H16E H 0.2760 0.8808 0.3230 0.071 Uiso 0.50 1 calc PR D 1
C2F C 0.3832(8) 0.7378(7) 0.2557(7) 0.083(4) Uiso 0.50 1 d PD E 1
H2F H 0.3691 0.7702 0.2745 0.099 Uiso 0.50 1 calc PR E 1
C39A C 0.7408(6) 0.9831(6) 0.9656(5) 0.151(5) Uani 1 1 d D . .
H39A H 0.6999 0.9811 0.9807 0.181 Uiso 1 1 calc R . .
H39B H 0.7606 0.9443 0.9789 0.181 Uiso 1 1 calc R . .
C14E C 0.3039(7) 0.9347(6) 0.4700(6) 0.053(3) Uiso 0.50 1 d PD D 1
H14E H 0.3352 0.9357 0.5157 0.063 Uiso 0.50 1 calc PR D 1
C39B C 0.0610(7) 0.1026(5) 0.1136(5) 0.132(4) Uani 1 1 d D . .
H39C H 0.0038 0.0864 0.0947 0.158 Uiso 1 1 calc R . .
H39D H 0.0811 0.1005 0.1619 0.158 Uiso 1 1 calc R . .
C33B C 0.2787(8) 0.2879(4) 0.1183(5) 0.141(4) Uani 1 1 d D . .
H33C H 0.2217 0.2744 0.1022 0.170 Uiso 1 1 calc R . .
H33D H 0.3012 0.2861 0.1667 0.170 Uiso 1 1 calc R . .
C45A C 0.3178(7) 1.2953(6) 0.8828(7) 0.156(5) Uani 1 1 d . . .
H45A H 0.3141 1.2545 0.9048 0.188 Uiso 1 1 calc R . .
H45B H 0.2811 1.2822 0.8354 0.188 Uiso 1 1 calc R . .
C40A C 0.8038(9) 1.0463(6) 0.9954(6) 0.203(8) Uani 1 1 d D . .
H40D H 0.7894 1.0824 0.9704 0.304 Uiso 1 1 calc R . .
H40E H 0.8509 1.0413 0.9941 0.304 Uiso 1 1 calc R . .
H40F H 0.8132 1.0573 1.0416 0.304 Uiso 1 1 calc R . .
C46A C 0.2943(10) 1.3485(8) 0.9157(9) 0.238(9) Uani 1 1 d . . .
H46A H 0.3398 1.3757 0.9545 0.357 Uiso 1 1 calc R . .
H46B H 0.2543 1.3249 0.9295 0.357 Uiso 1 1 calc R . .
H46C H 0.2743 1.3778 0.8834 0.357 Uiso 1 1 calc R . .
C34A C 0.5876(7) 0.8485(7) 0.9895(5) 0.159(5) Uani 1 1 d . . .
H34A H 0.6218 0.8530 0.9672 0.239 Uiso 1 1 calc R . .
H34B H 0.6162 0.8457 1.0365 0.239 Uiso 1 1 calc R . .
H34C H 0.5685 0.8876 0.9853 0.239 Uiso 1 1 calc R . .
C2E C 0.0519(8) 1.0909(7) 0.3381(6) 0.069(4) Uiso 0.50 1 d PD D 1
H2E H 0.0159 1.1157 0.3280 0.083 Uiso 0.50 1 calc PR D 1
C34B C 0.2994(7) 0.2367(5) 0.0846(6) 0.157(5) Uani 1 1 d . . .
H34D H 0.2992 0.2507 0.0427 0.236 Uiso 1 1 calc R . .
H34E H 0.2614 0.1925 0.0757 0.236 Uiso 1 1 calc R . .
H34F H 0.3510 0.2344 0.1138 0.236 Uiso 1 1 calc R . .
C52B C 0.1131(14) 0.7770(13) 0.0432(13) 0.125(7) Uiso 0.50 1 d P B 1
H52D H 0.1063 0.7804 -0.0026 0.188 Uiso 0.50 1 calc PR B 1
H52E H 0.1486 0.7506 0.0634 0.188 Uiso 0.50 1 calc PR B 1
H52F H 0.1346 0.8221 0.0686 0.188 Uiso 0.50 1 calc PR B 1
O1J O 0.2972(2) 0.1594(2) 0.38710(18) 0.0540(10) Uani 1 1 d . . .
H1J H 0.2700 0.1811 0.3931 0.065 Uiso 1 1 calc R . .
C2J C 0.2826(4) 0.1532(3) 0.3182(3) 0.0566(15) Uani 1 1 d . . .
H2J H 0.2256 0.1348 0.2903 0.068 Uiso 1 1 calc R . .
C3J C 0.3214(5) 0.1050(4) 0.3076(4) 0.095(3) Uani 1 1 d . . .
H3J1 H 0.3776 0.1253 0.3304 0.142 Uiso 1 1 calc R . .
H3J2 H 0.3059 0.0944 0.2600 0.142 Uiso 1 1 calc R . .
H3J3 H 0.3062 0.0638 0.3255 0.142 Uiso 1 1 calc R . .
C1J C 0.3124(6) 0.2205(4) 0.2992(5) 0.108(3) Uani 1 1 d . . .
H1J1 H 0.2840 0.2505 0.3039 0.162 Uiso 1 1 calc R . .
H1J2 H 0.3051 0.2145 0.2530 0.162 Uiso 1 1 calc R . .
H1J3 H 0.3676 0.2401 0.3283 0.162 Uiso 1 1 calc R . .
C6G C 0.5607(3) 0.9768(3) 0.0818(3) 0.0516(14) Uani 1 1 d . . .
C4G C 0.4232(3) 0.9268(3) 0.0045(3) 0.0537(15) Uani 1 1 d . . .
C7G C 0.3588(3) 0.9272(3) -0.0565(3) 0.0603(16) Uani 1 1 d . . .
H7G H 0.3099 0.8948 -0.0684 0.072 Uiso 1 1 calc R . .
C5G C 0.4957(3) 0.9757(3) 0.0219(3) 0.0457(13) Uani 1 1 d . . .
C8G C 0.6327(3) 1.0264(3) 0.0972(3) 0.0588(16) Uani 1 1 d . . .
H8G H 0.6761 1.0273 0.1372 0.071 Uiso 1 1 calc R . .
C3G C 0.4171(4) 0.8795(3) 0.0470(3) 0.0600(16) Uani 1 1 d . . .
H3G H 0.3688 0.8464 0.0358 0.072 Uiso 1 1 calc R . .
C1G C 0.5505(4) 0.9286(3) 0.1225(3) 0.0627(17) Uani 1 1 d . . .
H1G H 0.5929 0.9293 0.1632 0.075 Uiso 1 1 calc R . .
C2G C 0.4799(4) 0.8797(4) 0.1053(3) 0.0676(18) Uani 1 1 d . . .
H2G H 0.4748 0.8466 0.1333 0.081 Uiso 1 1 calc R . .
C4H C 0.9191(3) 0.4305(3) 0.0039(3) 0.0520(14) Uani 1 1 d . . .
C5H C 0.9946(3) 0.4765(3) 0.0216(2) 0.0409(12) Uani 1 1 d . . .
C6H C 1.0567(3) 0.4743(3) 0.0812(3) 0.0506(14) Uani 1 1 d . . .
C8H C 0.8574(3) 0.4333(3) -0.0570(3) 0.0566(15) Uani 1 1 d . . .
H8H H 0.8073 0.4028 -0.0697 0.068 Uiso 1 1 calc R . .
C7H C 1.1306(3) 0.5206(3) 0.0974(3) 0.0562(15) Uani 1 1 d . . .
H7H H 1.1729 0.5196 0.1374 0.067 Uiso 1 1 calc R . .
C3H C 0.9096(4) 0.3848(3) 0.0460(4) 0.0685(18) Uani 1 1 d . . .
H3H H 0.8597 0.3544 0.0348 0.082 Uiso 1 1 calc R . .
C1H C 1.0428(4) 0.4270(3) 0.1211(3) 0.0674(18) Uani 1 1 d . . .
H1H H 1.0843 0.4257 0.1616 0.081 Uiso 1 1 calc R . .
C2H C 0.9707(5) 0.3819(4) 0.1041(4) 0.076(2) Uani 1 1 d . . .
H2H H 0.9631 0.3493 0.1319 0.091 Uiso 1 1 calc R . .
O1M O 0.0983(5) 0.8171(4) 0.3878(3) 0.028(2) Uiso 0.50 1 d PD G 1
H1M H 0.1333 0.7992 0.3941 0.034 Uiso 0.50 1 calc PR G 1
C2M C 0.0465(7) 0.8043(6) 0.3192(6) 0.048(5) Uiso 0.50 1 d PD G 1
H2M H 0.0760 0.8167 0.2917 0.057 Uiso 0.50 1 calc PR G 1
C4F C 0.3707(8) 0.6732(7) 0.1589(7) 0.071(4) Uiso 0.50 1 d PD E 1
C12F C 0.3595(10) 0.6125(9) 0.0640(9) 0.093(6) Uiso 0.50 1 d PD E 1
H12F H 0.3374 0.6026 0.0170 0.112 Uiso 0.50 1 calc PR E 1
C8F C 0.5179(10) 0.5694(8) 0.2783(8) 0.083(5) Uiso 0.50 1 d PD E 1
H8F H 0.5513 0.5452 0.3041 0.100 Uiso 0.50 1 calc PR E 1
C1M C -0.0057(6) 0.7243(5) 0.2981(5) 0.053(3) Uiso 0.50 1 d PD G 1
H1M1 H 0.0285 0.6962 0.3047 0.079 Uiso 0.50 1 calc PR G 1
H1M2 H -0.0427 0.7165 0.2513 0.079 Uiso 0.50 1 calc PR G 1
H1M3 H -0.0338 0.7127 0.3257 0.079 Uiso 0.50 1 calc PR G 1
C7F C 0.5025(8) 0.6197(7) 0.3117(7) 0.077(4) Uiso 0.50 1 d PD E 1
H7F H 0.5259 0.6303 0.3586 0.093 Uiso 0.50 1 calc PR E 1
O1K O 0.8059(4) 0.6491(3) 0.4030(3) 0.0634(17) Uiso 0.70 1 d PD H 1
H1K H 0.8517 0.6610 0.4322 0.076 Uiso 0.70 1 calc PR H 1
O1N O 0.4079(4) 0.6801(4) 0.6011(3) 0.0410(17) Uiso 0.50 1 d PD I 1
H1N H 0.4323 0.6828 0.5775 0.049 Uiso 0.50 1 calc PR I 1
C3M C -0.0062(7) 0.8458(6) 0.3091(5) 0.043(3) Uiso 0.50 1 d PD G 1
H3M1 H 0.0238 0.8934 0.3199 0.065 Uiso 0.50 1 calc PR G 1
H3M2 H -0.0326 0.8349 0.3381 0.065 Uiso 0.50 1 calc PR G 1
H3M3 H -0.0445 0.8364 0.2627 0.065 Uiso 0.50 1 calc PR G 1
C2K C 0.8037(7) 0.6257(5) 0.3478(5) 0.065(3) Uiso 0.70 1 d PD H 1
H2K H 0.8611 0.6419 0.3641 0.078 Uiso 0.70 1 calc PR H 1
C5N C 0.4455(7) 0.6662(6) 0.6398(7) 0.059(4) Uiso 0.50 1 d PD J 2
H5N H 0.4740 0.6809 0.6119 0.071 Uiso 0.50 1 calc PR J 2
O1L O 0.2741(6) 0.5734(4) 0.4905(5) 0.100(3) Uiso 0.60 1 d PD K 1
H1L H 0.3188 0.5705 0.5122 0.120 Uiso 0.60 1 calc PR K 1
C1L C 0.2526(9) 0.4542(7) 0.4916(7) 0.090(4) Uiso 0.60 1 d PD K 1
H1L1 H 0.2704 0.4511 0.4569 0.135 Uiso 0.60 1 calc PR K 1
H1L2 H 0.2122 0.4127 0.4866 0.135 Uiso 0.60 1 calc PR K 1
H1L3 H 0.2961 0.4609 0.5353 0.135 Uiso 0.60 1 calc PR K 1
C2L C 0.2201(7) 0.5133(6) 0.4851(6) 0.072(3) Uiso 0.60 1 d PD K 1
H2L H 0.1762 0.5054 0.4401 0.086 Uiso 0.60 1 calc PR K 1
C3K C 0.7993(10) 0.5556(6) 0.3358(8) 0.146(6) Uiso 0.70 1 d PD H 1
H3K1 H 0.8087 0.5359 0.3770 0.220 Uiso 0.70 1 calc PR H 1
H3K2 H 0.8384 0.5529 0.3206 0.220 Uiso 0.70 1 calc PR H 1
H3K3 H 0.7477 0.5309 0.3018 0.220 Uiso 0.70 1 calc PR H 1
C1K C 0.7902(11) 0.6638(7) 0.2931(7) 0.146(6) Uiso 0.70 1 d PD H 1
H1K1 H 0.7925 0.7091 0.3078 0.219 Uiso 0.70 1 calc PR H 1
H1K2 H 0.7391 0.6415 0.2573 0.219 Uiso 0.70 1 calc PR H 1
H1K3 H 0.8299 0.6667 0.2770 0.219 Uiso 0.70 1 calc PR H 1
C15F C 0.4714(12) 0.4936(10) 0.1156(10) 0.121(7) Uiso 0.50 1 d PD E 1
H15F H 0.4800 0.4576 0.0962 0.146 Uiso 0.50 1 calc PR E 1
C13F C 0.3445(10) 0.6615(9) 0.0907(7) 0.100(5) Uiso 0.50 1 d PD E 1
H13F H 0.3159 0.6881 0.0632 0.121 Uiso 0.50 1 calc PR E 1
C3L C 0.1895(6) 0.5187(6) 0.5349(5) 0.073(3) Uiso 0.60 1 d PD K 1
H3L1 H 0.1696 0.5574 0.5298 0.110 Uiso 0.60 1 calc PR K 1
H3L2 H 0.2310 0.5246 0.5796 0.110 Uiso 0.60 1 calc PR K 1
H3L3 H 0.1476 0.4777 0.5283 0.110 Uiso 0.60 1 calc PR K 1
C3F C 0.3554(10) 0.7257(8) 0.1884(8) 0.099(5) Uiso 0.50 1 d PD E 1
H3F H 0.3260 0.7520 0.1613 0.119 Uiso 0.50 1 calc PR E 1
C14F C 0.5044(12) 0.5061(10) 0.1788(10) 0.103(6) Uiso 0.50 1 d PD E 1
H14F H 0.5401 0.4835 0.2039 0.123 Uiso 0.50 1 calc PR E 1
C4N C 0.4850(8) 0.7162(7) 0.7045(7) 0.079(4) Uiso 0.50 1 d PD J 2
H4N1 H 0.5388 0.7163 0.7285 0.118 Uiso 0.50 1 calc PR J 2
H4N2 H 0.4575 0.7027 0.7323 0.118 Uiso 0.50 1 calc PR J 2
H4N3 H 0.4839 0.7614 0.6939 0.118 Uiso 0.50 1 calc PR J 2
C1N C 0.5138(9) 0.6443(9) 0.6814(8) 0.103(5) Uiso 0.50 1 d PD I 1
H1N1 H 0.5493 0.6615 0.6611 0.154 Uiso 0.50 1 calc PR I 1
H1N2 H 0.4833 0.5977 0.6614 0.154 Uiso 0.50 1 calc PR I 1
H1N3 H 0.5435 0.6459 0.7292 0.154 Uiso 0.50 1 calc PR I 1
C9F C 0.4865(9) 0.5558(8) 0.2121(7) 0.088(5) Uiso 0.50 1 d PD E 1
C51B C 0.0306(12) 0.7405(11) 0.0434(10) 0.119(6) Uiso 0.50 1 d P B 1
H51C H -0.0058 0.7669 0.0240 0.142 Uiso 0.50 1 calc PR B 1
H51D H 0.0077 0.6950 0.0176 0.142 Uiso 0.50 1 calc PR B 1
O2N O 0.4480(10) 0.5988(7) 0.6539(8) 0.153(5) Uiso 0.50 1 d PD J 2
H2N H 0.4272 0.5724 0.6181 0.184 Uiso 0.50 1 calc PR J 2
C48D C 0.1947(8) 0.6822(6) 0.2020(7) 0.066(3) Uiso 0.50 1 d P B 2
H48E H 0.1705 0.6606 0.1553 0.079 Uiso 0.50 1 calc PR B 2
H48F H 0.2487 0.6806 0.2222 0.079 Uiso 0.50 1 calc PR B 2
C6Z C 0.1992(8) 1.0179(7) 0.4533(7) 0.084(4) Uiso 0.50 1 d PD L 2
C16Z C 0.2381(9) 0.8832(8) 0.2960(8) 0.095(5) Uiso 0.50 1 d PD L 2
H16Z H 0.2259 0.8669 0.2517 0.113 Uiso 0.50 1 calc PR L 2
C15Z C 0.2905(10) 0.8635(9) 0.3478(8) 0.103(5) Uiso 0.50 1 d PD L 2
H15Z H 0.3139 0.8319 0.3405 0.123 Uiso 0.50 1 calc PR L 2
C8Z C 0.2909(9) 0.9564(8) 0.4923(7) 0.088(5) Uiso 0.50 1 d PD L 2
H8Z H 0.3276 0.9425 0.5283 0.105 Uiso 0.50 1 calc PR L 2
C10Z C 0.2173(7) 0.9522(7) 0.3743(6) 0.066(4) Uiso 0.50 1 d PD L 2
C9Z C 0.2749(9) 0.9318(7) 0.4280(7) 0.081(4) Uiso 0.50 1 d PD L 2
C50D C 0.2445(13) 0.7966(11) 0.1714(11) 0.131(7) Uiso 0.50 1 d P B 2
H50E H 0.2937 0.7854 0.1867 0.157 Uiso 0.50 1 calc PR B 2
H50F H 0.2566 0.8455 0.1834 0.157 Uiso 0.50 1 calc PR B 2
C49D C 0.1955(15) 0.7583(12) 0.2032(12) 0.148(8) Uiso 0.50 1 d P B 2
H49E H 0.1420 0.7604 0.1793 0.178 Uiso 0.50 1 calc PR B 2
H49F H 0.2159 0.7793 0.2497 0.178 Uiso 0.50 1 calc PR B 2
C11Z C 0.2009(8) 0.9293(7) 0.3092(7) 0.064(4) Uiso 0.50 1 d PD L 2
C51D C 0.1977(13) 0.7763(12) 0.0952(11) 0.136(7) Uiso 0.50 1 d P B 2
H51E H 0.1811 0.7268 0.0839 0.163 Uiso 0.50 1 calc PR B 2
H51F H 0.2303 0.7964 0.0724 0.163 Uiso 0.50 1 calc PR B 2
C5Z C 0.1802(8) 0.9951(7) 0.3848(5) 0.057(3) Uiso 0.50 1 d PD L 2
C4Z C 0.1256(8) 1.0161(7) 0.3332(7) 0.061(4) Uiso 0.50 1 d PD L 2
C2Z C 0.1143(8) 1.0833(7) 0.4209(7) 0.058(4) Uiso 0.50 1 d PD L 2
H2Z H 0.0930 1.1135 0.4342 0.070 Uiso 0.50 1 calc PR L 2
C12Z C 0.1427(11) 0.9458(9) 0.2562(8) 0.084(6) Uiso 0.50 1 d PD L 2
H12Z H 0.1281 0.9265 0.2122 0.100 Uiso 0.50 1 calc PR L 2
C1Z C 0.1640(10) 1.0610(8) 0.4638(9) 0.090(5) Uiso 0.50 1 d PD L 2
H1Z H 0.1782 1.0763 0.5089 0.108 Uiso 0.50 1 calc PR L 2
C7Z C 0.2590(8) 0.9964(7) 0.5052(6) 0.058(4) Uiso 0.50 1 d PD L 2
H7Z H 0.2745 1.0129 0.5502 0.070 Uiso 0.50 1 calc PR L 2
C3Z C 0.0892(12) 1.0616(11) 0.3483(10) 0.142(8) Uiso 0.50 1 d PD L 2
H3Z H 0.0516 1.0768 0.3145 0.170 Uiso 0.50 1 calc PR L 2
C14Z C 0.3069(8) 0.8881(7) 0.4048(7) 0.059(4) Uiso 0.50 1 d PD L 2
H14Z H 0.3473 0.8760 0.4389 0.071 Uiso 0.50 1 calc PR L 2
C12I C 0.2554(10) 0.7185(9) 0.9119(7) 0.077(5) Uiso 0.50 1 d PD M 1
H12I H 0.2908 0.7073 0.9510 0.092 Uiso 0.50 1 calc PR M 1
C4I C 0.1697(13) 0.7846(11) 0.8576(8) 0.117(7) Uiso 0.50 1 d PD M 1
C4X C 0.2028(8) 0.7541(7) 0.8442(6) 0.076(4) Uiso 0.50 1 d PD N 2
C1I C 0.0835(11) 0.8376(9) 0.7439(9) 0.119(6) Uiso 0.50 1 d PD M 1
H1I H 0.0529 0.8542 0.7062 0.143 Uiso 0.50 1 calc PR M 1
C8Y C 0.5583(10) 0.5399(9) 0.2696(9) 0.110(6) Uiso 0.50 1 d PD O 2
H8Y H 0.5977 0.5209 0.2949 0.132 Uiso 0.50 1 calc PR O 2
C13Z C 0.1062(10) 0.9900(9) 0.2670(8) 0.086(6) Uiso 0.50 1 d PD L 2
H13Z H 0.0686 1.0026 0.2306 0.103 Uiso 0.50 1 calc PR L 2
C6Y C 0.4836(11) 0.6128(9) 0.2655(9) 0.116(6) Uiso 0.50 1 d PD O 2
C10Y C 0.4663(10) 0.5512(9) 0.1634(8) 0.104(6) Uiso 0.50 1 d PD O 2
C12Y C 0.3762(14) 0.5638(12) 0.0588(10) 0.154(9) Uiso 0.50 1 d PD O 2
H12Y H 0.3517 0.5522 0.0119 0.185 Uiso 0.50 1 calc PR O 2
C2Y C 0.4133(12) 0.6885(11) 0.2602(10) 0.126(7) Uiso 0.50 1 d PD O 2
H2Y H 0.3991 0.7206 0.2794 0.151 Uiso 0.50 1 calc PR O 2
C4Y C 0.3899(11) 0.6255(9) 0.1581(8) 0.113(6) Uiso 0.50 1 d PD O 2
C1Y C 0.4706(11) 0.6602(9) 0.3031(9) 0.108(6) Uiso 0.50 1 d PD O 2
H1Y H 0.4964 0.6714 0.3500 0.130 Uiso 0.50 1 calc PR O 2
C7Y C 0.5414(13) 0.5861(11) 0.3074(10) 0.128(8) Uiso 0.50 1 d PD O 2
H7Y H 0.5663 0.5968 0.3544 0.154 Uiso 0.50 1 calc PR O 2
C5Y C 0.4505(9) 0.5981(8) 0.1993(7) 0.086(5) Uiso 0.50 1 d PD O 2
C9Y C 0.5271(15) 0.5218(14) 0.2068(10) 0.151(11) Uiso 0.50 1 d PD O 2
C11Y C 0.4365(18) 0.5362(17) 0.0988(11) 0.181(14) Uiso 0.50 1 d PD O 2
C10I C 0.2114 0.7269 0.7906 0.092 Uiso 0.50 1 d PD M 1
C6I C 0.1201 0.7948 0.7398 0.071 Uiso 0.50 1 d PD M 1
C10X C 0.2491 0.6812 0.7989 0.063 Uiso 0.50 1 d PD N 2
C14I C 0.2333 0.6486 0.7181 0.109 Uiso 0.50 1 d PD M 1
H14I H 0.2332 0.6345 0.6774 0.130 Uiso 0.50 1 calc PR M 1
C16I C 0.2784(12) 0.6509(10) 0.8355(9) 0.116(7) Uiso 0.50 1 d PD M 1
H16I H 0.3128 0.6387 0.8744 0.139 Uiso 0.50 1 calc PR M 1
C9I C 0.1917(9) 0.6955(7) 0.7236(6) 0.085(4) Uiso 0.50 1 d PD M 1
C5I C 0.1627(8) 0.7644(7) 0.7939(6) 0.081(4) Uiso 0.50 1 d PD M 1
C13I C 0.2120(11) 0.7631(9) 0.9119(8) 0.105(6) Uiso 0.50 1 d PD M 1
H13I H 0.2134 0.7781 0.9530 0.126 Uiso 0.50 1 calc PR M 1
C3I C 0.1348(12) 0.8310(10) 0.8633(9) 0.126(7) Uiso 0.50 1 d PD M 1
H3I H 0.1394 0.8454 0.9057 0.151 Uiso 0.50 1 calc PR M 1
C16X C 0.3357(12) 0.6194(11) 0.8682(10) 0.143(8) Uiso 0.50 1 d PD N 2
H16X H 0.3647 0.6067 0.9093 0.171 Uiso 0.50 1 calc PR N 2
C2I C 0.0933(17) 0.8572(13) 0.8094(11) 0.192(12) Uiso 0.50 1 d PD M 1
H2I H 0.0703 0.8895 0.8158 0.230 Uiso 0.50 1 calc PR M 1
C3Y C 0.3785(13) 0.6715(11) 0.1937(11) 0.132(8) Uiso 0.50 1 d PD O 2
H3Y H 0.3423 0.6939 0.1693 0.158 Uiso 0.50 1 calc PR O 2
C13Y C 0.3546(12) 0.6071(11) 0.0893(10) 0.121(8) Uiso 0.50 1 d PD O 2
H13Y H 0.3146 0.6251 0.0629 0.145 Uiso 0.50 1 calc PR O 2
C8I C 0.1468(7) 0.7267(6) 0.6723(6) 0.056(3) Uiso 0.50 1 d PD M 1
H8I H 0.1397 0.7143 0.6285 0.067 Uiso 0.50 1 calc PR M 1
C7I C 0.1165(9) 0.7683(8) 0.6803(7) 0.089(5) Uiso 0.50 1 d PD M 1
H7I H 0.0872 0.7843 0.6414 0.107 Uiso 0.50 1 calc PR M 1
C15I C 0.2728(12) 0.6267(10) 0.7777(9) 0.121(7) Uiso 0.50 1 d PD M 1
H15I H 0.2966 0.5931 0.7768 0.146 Uiso 0.50 1 calc PR M 1
C11I C 0.2386(13) 0.6920(10) 0.8435(8) 0.136(7) Uiso 0.50 1 d PD M 1
C14Y C 0.5467(18) 0.4804(16) 0.1717(14) 0.220(14) Uiso 0.50 1 d PD O 2
H14Y H 0.5868 0.4622 0.1970 0.264 Uiso 0.50 1 calc PR O 2
C15Y C 0.5141(19) 0.4632(15) 0.1043(14) 0.211(14) Uiso 0.50 1 d PD O 2
H15Y H 0.5316 0.4341 0.0850 0.253 Uiso 0.50 1 calc PR O 2
C16Y C 0.4553(19) 0.4883(16) 0.0642(12) 0.216(14) Uiso 0.50 1 d PD O 2
H16Y H 0.4291 0.4753 0.0175 0.259 Uiso 0.50 1 calc PR O 2
C8X C 0.2065(8) 0.6657(7) 0.6792(6) 0.077(4) Uiso 0.50 1 d PD N 2
H8X H 0.2087 0.6470 0.6412 0.092 Uiso 0.50 1 calc PR N 2
C11X C 0.2916(12) 0.6654(10) 0.8652(8) 0.107(7) Uiso 0.50 1 d PD N 2
C2X C 0.1212(11) 0.8145(9) 0.7768(9) 0.113(6) Uiso 0.50 1 d PD N 2
H2X H 0.0956 0.8479 0.7714 0.136 Uiso 0.50 1 calc PR N 2
C3X C 0.1534(11) 0.7987(9) 0.8325(9) 0.096(6) Uiso 0.50 1 d PD N 2
H3X H 0.1462 0.8157 0.8684 0.116 Uiso 0.50 1 calc PR N 2
C13X C 0.2402(9) 0.7396(9) 0.9079(7) 0.070(4) Uiso 0.50 1 d PD N 2
H13X H 0.2348 0.7575 0.9445 0.084 Uiso 0.50 1 calc PR N 2
C1X C 0.1229(9) 0.7807(8) 0.7184(8) 0.088(5) Uiso 0.50 1 d PD N 2
H1X H 0.0947 0.7900 0.6753 0.106 Uiso 0.50 1 calc PR N 2
C15X C 0.3348(12) 0.5946(10) 0.8103(10) 0.128(7) Uiso 0.50 1 d PD N 2
H15X H 0.3638 0.5643 0.8130 0.154 Uiso 0.50 1 calc PR N 2
C14X C 0.2945(12) 0.6108(10) 0.7483(10) 0.133(7) Uiso 0.50 1 d PD N 2
H14X H 0.3001 0.5963 0.7105 0.159 Uiso 0.50 1 calc PR N 2
C5X C 0.1988(7) 0.7185(6) 0.7912(5) 0.068(4) Uiso 0.50 1 d PD N 2
C9X C 0.2472(14) 0.6479(12) 0.7438(8) 0.161(10) Uiso 0.50 1 d PD N 2
C12X C 0.2877(9) 0.6960(7) 0.9154(7) 0.076(4) Uiso 0.50 1 d PD N 2
H12X H 0.3180 0.6890 0.9590 0.091 Uiso 0.50 1 calc PR N 2
C6X C 0.1620(9) 0.7392(7) 0.7256(6) 0.085(4) Uiso 0.50 1 d PD N 2
C7X C 0.1702(9) 0.7040(8) 0.6742(7) 0.075(4) Uiso 0.50 1 d PD N 2
H7X H 0.1430 0.7124 0.6304 0.090 Uiso 0.50 1 calc PR N 2
O2L O 0.3452(7) 0.4962(8) 0.5364(7) 0.110(5) Uiso 0.40 1 d PD P 2
H2L1 H 0.3536 0.5118 0.5746 0.132 Uiso 0.40 1 calc PR P 2
C5L C 0.2682(8) 0.4894(8) 0.4924(8) 0.068(5) Uiso 0.40 1 d PD P 2
H5L H 0.2636 0.4865 0.4460 0.081 Uiso 0.40 1 calc PR P 2
C4L C 0.2162(7) 0.4259(6) 0.4992(7) 0.042(3) Uiso 0.40 1 d PD P 2
H4L1 H 0.2332 0.3878 0.4917 0.063 Uiso 0.40 1 calc PR P 2
H4L2 H 0.1630 0.4194 0.4664 0.063 Uiso 0.40 1 calc PR P 2
H4L3 H 0.2185 0.4290 0.5439 0.063 Uiso 0.40 1 calc PR P 2
C6L C 0.2400(12) 0.5484(9) 0.5048(12) 0.098(7) Uiso 0.40 1 d PD P 2
H6L1 H 0.2729 0.5905 0.5003 0.147 Uiso 0.40 1 calc PR P 2
H6L2 H 0.2426 0.5508 0.5497 0.147 Uiso 0.40 1 calc PR P 2
H6L3 H 0.1864 0.5411 0.4724 0.147 Uiso 0.40 1 calc PR P 2
C6M C 0.0478(12) 0.7625(11) 0.2733(8) 0.137(7) Uiso 0.50 1 d PD Q 2
H6M1 H 0.0893 0.7419 0.2931 0.206 Uiso 0.50 1 calc PR Q 2
H6M2 H 0.0638 0.7993 0.2506 0.206 Uiso 0.50 1 calc PR Q 2
H6M3 H 0.0011 0.7287 0.2413 0.206 Uiso 0.50 1 calc PR Q 2
C4M C -0.0295(8) 0.8212(8) 0.3085(7) 0.066(4) Uiso 0.50 1 d PD Q 2
H4M1 H -0.0319 0.8342 0.3498 0.099 Uiso 0.50 1 calc PR Q 2
H4M2 H -0.0795 0.7900 0.2780 0.099 Uiso 0.50 1 calc PR Q 2
H4M3 H -0.0176 0.8613 0.2879 0.099 Uiso 0.50 1 calc PR Q 2
O2M O 0.0840(5) 0.7991(5) 0.3888(4) 0.042(3) Uiso 0.50 1 d PD Q 2
H2M1 H 0.1107 0.7726 0.3956 0.050 Uiso 0.50 1 calc PR Q 2
C5M C 0.0321(8) 0.7876(8) 0.3232(6) 0.047(4) Uiso 0.50 1 d PD Q 2
H5M H -0.0004 0.7431 0.3262 0.056 Uiso 0.50 1 calc PR Q 2
C52D C 0.116(3) 0.806(3) 0.069(3) 0.31(3) Uiso 0.50 1 d P B 2
H52G H 0.0856 0.7934 0.0211 0.463 Uiso 0.50 1 calc PR B 2
H52H H 0.1326 0.8547 0.0804 0.463 Uiso 0.50 1 calc PR B 2
H52I H 0.0835 0.7853 0.0916 0.463 Uiso 0.50 1 calc PR B 2
C3N C 0.4069(10) 0.6611(9) 0.7032(8) 0.113(6) Uiso 0.50 1 d PD I 1
H3N1 H 0.3724 0.6889 0.6960 0.170 Uiso 0.50 1 calc PR I 1
H3N2 H 0.4378 0.6635 0.7509 0.170 Uiso 0.50 1 calc PR I 1
H3N3 H 0.3761 0.6144 0.6842 0.170 Uiso 0.50 1 calc PR I 1
C6N C 0.3667(5) 0.6677(4) 0.6036(4) 0.028(2) Uiso 0.50 1 d PD J 2
H6N1 H 0.3414 0.6361 0.5624 0.042 Uiso 0.50 1 calc PR J 2
H6N2 H 0.3669 0.7131 0.5931 0.042 Uiso 0.50 1 calc PR J 2
H6N3 H 0.3383 0.6549 0.6309 0.042 Uiso 0.50 1 calc PR J 2
C4K C 0.7022(15) 0.5857(15) 0.2822(10) 0.117(10) Uiso 0.30 1 d PD R 2
H4K1 H 0.6558 0.5898 0.2854 0.175 Uiso 0.30 1 calc PR R 2
H4K2 H 0.7074 0.5410 0.2913 0.175 Uiso 0.30 1 calc PR R 2
H4K3 H 0.6979 0.5917 0.2374 0.175 Uiso 0.30 1 calc PR R 2
O2K O 0.7610(8) 0.6346(6) 0.3885(6) 0.040(3) Uiso 0.30 1 d PD R 2
H2K1 H 0.7683 0.5995 0.4042 0.048 Uiso 0.30 1 calc PR R 2
C6K C 0.8445(18) 0.639(3) 0.330(2) 0.24(3) Uiso 0.30 1 d PD R 2
H6K1 H 0.8854 0.6754 0.3644 0.354 Uiso 0.30 1 calc PR R 2
H6K2 H 0.8432 0.6474 0.2868 0.354 Uiso 0.30 1 calc PR R 2
H6K3 H 0.8550 0.5962 0.3401 0.354 Uiso 0.30 1 calc PR R 2
C2N C 0.4606(8) 0.6866(8) 0.6699(7) 0.066(4) Uiso 0.50 1 d PD I 1
H7 H 0.4910 0.7348 0.6876 0.079 Uiso 0.50 1 calc PR I 1
C5K C 0.7692(17) 0.636(2) 0.3298(13) 0.20(2) Uiso 0.30 1 d PD R 2
H5K H 0.7608 0.6796 0.3153 0.234 Uiso 0.30 1 calc PR R 2
C44D C -0.1807(6) 0.5422(6) 0.1091(5) 0.063(3) Uiso 0.60 1 d P F 2
H44E H -0.2305 0.5199 0.1110 0.076 Uiso 0.60 1 calc PR F 2
H44F H -0.1589 0.5870 0.1363 0.076 Uiso 0.60 1 calc PR F 2
C46D C -0.1295(10) 0.5982(9) 0.0301(9) 0.111(6) Uiso 0.60 1 d P F 2
H46D H -0.1439 0.6020 -0.0170 0.166 Uiso 0.60 1 calc PR F 2
H46E H -0.0851 0.5807 0.0476 0.166 Uiso 0.60 1 calc PR F 2
H46F H -0.1157 0.6426 0.0547 0.166 Uiso 0.60 1 calc PR F 2
C45D C -0.1963(8) 0.5515(7) 0.0378(6) 0.084(4) Uiso 0.60 1 d P F 2
H45C H -0.2103 0.5071 0.0121 0.101 Uiso 0.60 1 calc PR F 2
H45D H -0.2413 0.5688 0.0185 0.101 Uiso 0.60 1 calc PR F 2
C46B C -0.0641(12) 0.6387(10) 0.0507(10) 0.091(6) Uiso 0.40 1 d P F 1
H46G H -0.0871 0.6504 0.0059 0.137 Uiso 0.40 1 calc PR F 1
H46H H -0.0197 0.6234 0.0559 0.137 Uiso 0.40 1 calc PR F 1
H46I H -0.0468 0.6783 0.0834 0.137 Uiso 0.40 1 calc PR F 1
C45B C -0.1234(14) 0.5833(12) 0.0611(12) 0.095(7) Uiso 0.40 1 d P F 1
H45E H -0.1409 0.5438 0.0274 0.114 Uiso 0.40 1 calc PR F 1
H45F H -0.1688 0.5986 0.0541 0.114 Uiso 0.40 1 calc PR F 1
C43 C -0.1254(7) 0.5009(5) 0.1396(5) 0.048(3) Uiso 0.60 1 d P F 2
H43E H -0.0763 0.5208 0.1358 0.058 Uiso 0.60 1 calc PR F 2
H43F H -0.1487 0.4543 0.1162 0.058 Uiso 0.60 1 calc PR F 2
C47 C 0.1520(9) 0.6430(10) 0.2382(9) 0.031(5) Uiso 0.50 1 d P B 2
H47E H 0.1375 0.5945 0.2225 0.037 Uiso 0.50 1 calc PR B 2
H47F H 0.1036 0.6548 0.2269 0.037 Uiso 0.50 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C24B O12B H12B 109.5 . .
C22B O10B H10B 108.3 . .
C8B O4B H4B 108.2 . .
C24A O12A H12A 109.5 . .
C17A O9A H9A 109.5 . .
C17B O9B H9B 109.5 . .
C40 O7A H7A 109.5 . .
C23A O11A H11A 109.5 . .
C3A O3A H3A 109.5 . .
C15B O7B H7B 109.5 . .
C10A O6A H6A 109.2 . .
C23B O11B H11B 109.5 . .
C16A O8A H8A 109.5 . .
C10B O6B H6B 109.5 . .
C2A O2A H2A 109.5 . .
C1A O1A H1A 108.1 . .
O8B C16B C15B 117.3(4) . .
O8B C16B C17B 123.4(4) . .
C15B C16B C17B 119.3(4) . .
C16B O8B H8B 109.5 . .
C1B O1B H1B 107.4 . .
O2A C2A C1A 116.9(3) . .
O2A C2A C3A 123.3(4) . .
C1A C2A C3A 119.8(4) . .
C9B O5B H5B 109.5 . .
C3B O3B H3B 109.5 . .
C9A O5A H5A 109.5 . .
O5A C9A C10A 122.7(4) . .
O5A C9A C8A 117.6(4) . .
C10A C9A C8A 119.7(4) . .
C8A O4A H4A 108.5 . .
C22A O10A H10A 109.5 . .
O12A C24A C23A 117.0(4) . .
O12A C24A C25A 122.1(4) . .
C23A C24A C25A 120.9(4) . .
O3A C3A C2A 115.5(4) . .
O3A C3A C4A 123.8(3) . .
C2A C3A C4A 120.7(4) . .
O11A C23A C24A 122.6(4) . .
O11A C23A C22A 117.6(4) . .
C24A C23A C22A 119.8(4) . .
O10A C22A C23A 120.6(4) . .
O10A C22A C27A 118.4(4) . .
C23A C22A C27A 120.7(4) . .
O2B C2B C1B 117.9(4) . .
O2B C2B C3B 122.0(4) . .
C1B C2B C3B 120.1(4) . .
O11B C23B C22B 117.9(4) . .
O11B C23B C24B 122.5(4) . .
C22B C23B C24B 119.6(4) . .
C2A C1A O1A 120.4(4) . .
C2A C1A C6A 121.4(4) . .
O1A C1A C6A 118.2(3) . .
C23B C22B C27B 121.0(4) . .
C23B C22B O10B 120.2(4) . .
C27B C22B O10B 118.9(4) . .
C5A C6A C1A 117.3(4) . .
C5A C6A C28A 124.2(4) . .
C1A C6A C28A 118.5(3) . .
C5A C4A C3A 117.9(4) . .
C5A C4A C7A 122.2(4) . .
C3A C4A C7A 119.9(3) . .
C2B O2B H2B 109.6 . .
C13A C12A C11A 122.2(4) . .
C13A C12A H1 118.9 . .
C11A C12A H1 118.9 . .
O4B C8B C9B 120.5(4) . .
O4B C8B C13B 118.6(4) . .
C9B C8B C13B 120.9(4) . .
O7A C40 C20A 118.2(4) . .
O7A C40 C16A 119.8(4) . .
C20A C40 C16A 122.0(4) . .
O8A C16A C40 117.3(4) . .
O8A C16A C17A 123.5(4) . .
C40 C16A C17A 119.2(4) . .
O12B C24B C25B 123.7(4) . .
O12B C24B C23B 115.2(4) . .
C25B C24B C23B 121.0(4) . .
C22B C27B C26B 117.7(4) . .
C22B C27B C21B 120.8(4) . .
C26B C27B C21B 121.6(4) . .
O5B C9B C10B 122.6(4) . .
O5B C9B C8B 117.3(4) . .
C10B C9B C8B 120.0(4) . .
O6B C10B C9B 115.3(4) . .
O6B C10B C11B 123.7(4) . .
C9B C10B C11B 120.9(4) . .
C26A C27A C22A 117.9(4) . .
C26A C27A C21A 120.5(4) . .
C22A C27A C21A 121.6(4) . .
O4A C8A C13A 118.9(4) . .
O4A C8A C9A 120.3(4) . .
C13A C8A C9A 120.6(4) . .
C17A C18A C19A 117.7(4) . .
C17A C18A C21A 120.5(4) . .
C19A C18A C21A 121.8(4) . .
C15B C20B C19B 117.7(4) . .
C15B C20B C14B 120.5(4) . .
C19B C20B C14B 121.8(4) . .
C12B C11B C10B 118.0(4) . .
C12B C11B C14B 120.4(4) . .
C10B C11B C14B 121.6(4) . .
C40 C20A C19A 117.5(4) . .
C40 C20A C14A 119.0(4) . .
C19A C20A C14A 123.5(4) . .
C18B C21B C41B 114.2(4) . .
C18B C21B C27B 111.3(4) . .
C41B C21B C27B 111.7(4) . .
C18B C21B H21B 106.3 . .
C41B C21B H21B 106.3 . .
C27B C21B H21B 106.3 . .
O6A C10A C9A 116.9(4) . .
O6A C10A C11A 122.2(4) . .
C9A C10A C11A 120.9(4) . .
C4B C7B C29B 113.4(4) . .
C4B C7B C13B 111.5(3) . .
C29B C7B C13B 111.7(4) . .
C4B C7B H2 106.6 . .
C29B C7B H2 106.6 . .
C13B C7B H2 106.6 . .
C12A C11A C10A 118.0(4) . .
C12A C11A C14A 119.3(4) . .
C10A C11A C14A 122.6(4) . .
O9B C17B C16B 115.4(4) . .
O9B C17B C18B 123.2(4) . .
C16B C17B C18B 121.3(4) . .
C26A C25A C24A 117.6(4) . .
C26A C25A C28A 120.0(4) . .
C24A C25A C28A 122.3(4) . .
O1B C1B C2B 120.3(4) . .
O1B C1B C6B 118.5(4) . .
C2B C1B C6B 121.1(4) . .
O9A C17A C18A 123.1(4) . .
O9A C17A C16A 115.6(4) . .
C18A C17A C16A 121.3(4) . .
C6A C28A C25A 110.1(3) . .
C6A C28A C47A 114.8(3) . .
C25A C28A C47A 111.1(3) . .
C6A C28A H28A 106.8 . .
C25A C28A H28A 106.8 . .
C47A C28A H28A 106.8 . .
C12A C13A C8A 118.5(4) . .
C12A C13A C7A 120.2(4) . .
C8A C13A C7A 121.2(4) . .
C5B C6B C1B 117.0(4) . .
C5B C6B C28B 122.3(4) . .
C1B C6B C28B 120.7(4) . .
C20B C14B C35B 114.1(4) . .
C20B C14B C11B 110.6(3) . .
C35B C14B C11B 113.3(4) . .
C20B C14B H14B 106.1 . .
C35B C14B H14B 106.1 . .
C11B C14B H14B 106.1 . .
C25A C26A C27A 123.0(4) . .
C25A C26A H26A 118.5 . .
C27A C26A H26A 118.5 . .
C5B C4B C3B 117.3(4) . .
C5B C4B C7B 122.1(4) . .
C3B C4B C7B 120.6(4) . .
C20A C19A C18A 122.4(4) . .
C20A C19A H19A 118.8 . .
C18A C19A H19A 118.8 . .
O7B C15B C20B 118.7(4) . .
O7B C15B C16B 119.9(4) . .
C20B C15B C16B 121.4(4) . .
O3B C3B C2B 116.1(4) . .
O3B C3B C4B 123.1(4) . .
C2B C3B C4B 120.8(4) . .
C18A C21A C27A 111.1(3) . .
C18A C21A C41A 114.1(3) . .
C27A C21A C41A 111.1(3) . .
C18A C21A H21A 106.7 . .
C27A C21A H21A 106.7 . .
C41A C21A H21A 106.7 . .
C25B C26B C27B 122.9(4) . .
C25B C26B H26B 118.6 . .
C27B C26B H26B 118.6 . .
C26B C25B C24B 117.8(4) . .
C26B C25B C28B 121.0(4) . .
C24B C25B C28B 121.1(4) . .
C4A C7A C29A 114.0(3) . .
C4A C7A C13A 111.2(3) . .
C29A C7A C13A 111.2(3) . .
C4A C7A H3 106.6 . .
C29A C7A H3 106.6 . .
C13A C7A H3 106.6 . .
C4A C5A C6A 122.8(4) . .
C4A C5A H4 118.6 . .
C6A C5A H4 118.6 . .
C20B C19B C18B 123.2(4) . .
C20B C19B H19B 118.4 . .
C18B C19B H19B 118.4 . .
C11B C12B C13B 122.4(4) . .
C11B C12B H5 118.8 . .
C13B C12B H5 118.8 . .
C30A C29A C7A 111.7(4) . .
C30A C29A H29A 109.3 . .
C7A C29A H29A 109.3 . .
C30A C29A H29B 109.3 . .
C7A C29A H29B 109.3 . .
H29A C29A H29B 107.9 . .
C8B C13B C12B 117.6(4) . .
C8B C13B C7B 120.7(4) . .
C12B C13B C7B 121.7(4) . .
C30B C29B C7B 112.6(4) . .
C30B C29B H29C 109.1 . .
C7B C29B H29C 109.1 . .
C30B C29B H29D 109.1 . .
C7B C29B H29D 109.1 . .
H29C C29B H29D 107.8 . .
C20A C14A C35A 114.6(3) . .
C20A C14A C11A 109.8(3) . .
C35A C14A C11A 111.5(4) . .
C20A C14A H14A 106.9 . .
C35A C14A H14A 106.9 . .
C11A C14A H14A 106.9 . .
C47B C28B C6B 107.6(7) . .
C47B C28B C25B 119.4(8) . .
C6B C28B C25B 110.3(4) . .
C47B C28B C47 13.2(10) . .
C6B C28B C47 119.3(7) . .
C25B C28B C47 107.3(7) . .
C47B C28B H28B 106.2 . .
C6B C28B H28B 106.2 . .
C25B C28B H28B 106.2 . .
C47 C28B H28B 106.6 . .
C36B C35B C14B 114.5(4) . .
C36B C35B H35A 108.6 . .
C14B C35B H35A 108.6 . .
C36B C35B H35B 108.6 . .
C14B C35B H35B 108.6 . .
H35A C35B H35B 107.6 . .
C42B C41B C21B 112.1(4) . .
C42B C41B H41A 109.2 . .
C21B C41B H41A 109.2 . .
C42B C41B H41B 109.2 . .
C21B C41B H41B 109.2 . .
H41A C41B H41B 107.9 . .
C47A C48A C49A 113.4(4) . .
C47A C48A H48A 108.9 . .
C49A C48A H48A 108.9 . .
C47A C48A H48B 108.9 . .
C49A C48A H48B 108.9 . .
H48A C48A H48B 107.7 . .
C19B C18B C17B 117.1(4) . .
C19B C18B C21B 122.1(4) . .
C17B C18B C21B 120.8(4) . .
C4B C5B C6B 123.7(4) . .
C4B C5B H6 118.2 . .
C6B C5B H6 118.2 . .
C42A C41A C21A 112.7(4) . .
C42A C41A H41C 109.1 . .
C21A C41A H41C 109.1 . .
C42A C41A H41D 109.1 . .
C21A C41A H41D 109.1 . .
H41C C41A H41D 107.8 . .
C43A C42A C41A 113.7(4) . .
C43A C42A H42A 108.8 . .
C41A C42A H42A 108.8 . .
C43A C42A H42B 108.8 . .
C41A C42A H42B 108.8 . .
H42A C42A H42B 107.7 . .
C36A C35A C14A 112.4(4) . .
C36A C35A H35C 109.1 . .
C14A C35A H35C 109.1 . .
C36A C35A H35D 109.1 . .
C14A C35A H35D 109.1 . .
H35C C35A H35D 107.9 . .
C29A C30A C31A 114.3(4) . .
C29A C30A H30A 108.7 . .
C31A C30A H30A 108.7 . .
C29A C30A H30B 108.7 . .
C31A C30A H30B 108.7 . .
H30A C30A H30B 107.6 . .
C31B C30B C29B 113.2(5) . .
C31B C30B H30C 108.9 . .
C29B C30B H30C 108.9 . .
C31B C30B H30D 108.9 . .
C29B C30B H30D 108.9 . .
H30C C30B H30D 107.7 . .
C42A C43A C44A 113.7(6) . .
C42A C43A H43A 108.8 . .
C44A C43A H43A 108.8 . .
C42A C43A H43B 108.8 . .
C44A C43A H43B 108.8 . .
H43A C43A H43B 107.7 . .
C37A C36A C35A 113.9(4) . .
C37A C36A H36A 108.8 . .
C35A C36A H36A 108.8 . .
C37A C36A H36B 108.8 . .
C35A C36A H36B 108.8 . .
H36A C36A H36B 107.7 . .
C28B C47B C48B 109.6(10) . .
C28B C47B H47A 109.8 . .
C48B C47B H47A 109.8 . .
C28B C47B H47B 109.8 . .
C48B C47B H47B 109.8 . .
H47A C47B H47B 108.2 . .
C30A C31A C32A 111.9(5) . .
C30A C31A H31A 109.2 . .
C32A C31A H31A 109.2 . .
C30A C31A H31B 109.2 . .
C32A C31A H31B 109.2 . .
H31A C31A H31B 107.9 . .
C48A C47A C28A 112.3(4) . .
C48A C47A H47C 109.2 . .
C28A C47A H47C 109.2 . .
C48A C47A H47D 109.2 . .
C28A C47A H47D 109.2 . .
H47C C47A H47D 107.9 . .
C48A C49A C50A 113.5(5) . .
C48A C49A H49A 108.9 . .
C50A C49A H49A 108.9 . .
C48A C49A H49B 108.9 . .
C50A C49A H49B 108.9 . .
H49A C49A H49B 107.7 . .
C35B C36B C37B 113.8(5) . .
C35B C36B H36C 108.8 . .
C37B C36B H36C 108.8 . .
C35B C36B H36D 108.8 . .
C37B C36B H36D 108.8 . .
H36C C36B H36D 107.7 . .
C43B C42B C41B 126.4(8) . .
C43B C42B C43 22.3(7) . .
C41B C42B C43 107.0(6) . .
C43B C42B H42C 105.7 . .
C41B C42B H42C 105.7 . .
C43 C42B H42C 125.9 . .
C43B C42B H42D 105.7 . .
C41B C42B H42D 105.7 . .
C43 C42B H42D 104.9 . .
H42C C42B H42D 106.2 . .
C16E C11E C10E 119.1(11) . .
C16E C11E C12E 123.2(12) . .
C10E C11E C12E 117.7(9) . .
C51A C50A C49A 114.4(6) . .
C51A C50A H50A 108.7 . .
C49A C50A H50A 108.7 . .
C51A C50A H50B 108.7 . .
C49A C50A H50B 108.7 . .
H50A C50A H50B 107.6 . .
C36A C37A C38A 112.4(5) . .
C36A C37A H37A 109.1 . .
C38A C37A H37A 109.1 . .
C36A C37A H37B 109.1 . .
C38A C37A H37B 109.1 . .
H37A C37A H37B 107.9 . .
C45A C44A C43A 113.5(7) . .
C45A C44A H44A 108.9 . .
C43A C44A H44A 108.9 . .
C45A C44A H44B 108.9 . .
C43A C44A H44B 108.9 . .
H44A C44A H44B 107.7 . .
C30B C31B C32B 114.0(6) . .
C30B C31B H31C 108.8 . .
C32B C31B H31C 108.8 . .
C30B C31B H31D 108.8 . .
C32B C31B H31D 108.8 . .
H31C C31B H31D 107.7 . .
C33A C32A C31A 114.9(7) . .
C33A C32A H32A 108.5 . .
C31A C32A H32A 108.5 . .
C33A C32A H32B 108.5 . .
C31A C32A H32B 108.5 . .
H32A C32A H32B 107.5 . .
C2E C1E C6E 129.3(11) . .
C2E C1E H1E 115.3 . .
C6E C1E H1E 115.3 . .
C14E C9E C10E 119.9(9) . .
C14E C9E C8E 124.1(10) . .
C10E C9E C8E 116.0(9) . .
C10E C5E C6E 120.7(9) . .
C10E C5E C4E 119.5(8) . .
C6E C5E C4E 119.9(9) . .
C33B C32B C31B 115.0(7) . .
C33B C32B H32C 108.5 . .
C31B C32B H32C 108.5 . .
C33B C32B H32D 108.5 . .
C31B C32B H32D 108.5 . .
H32C C32B H32D 107.5 . .
C8E C7E C6E 119.8(11) . .
C8E C7E H7E 120.1 . .
C6E C7E H7E 120.1 . .
C3E C4E C5E 117.3(10) . .
C3E C4E C13E 124.4(11) . .
C5E C4E C13E 118.2(8) . .
C7E C8E C9E 125.5(11) . .
C7E C8E H8E 117.3 . .
C9E C8E H8E 117.3 . .
C9E C10E C11E 118.9(10) . .
C9E C10E C5E 119.2(9) . .
C11E C10E C5E 121.9(8) . .
C49B C48B C47B 113.6(10) . .
C49B C48B H48C 108.9 . .
C47B C48B H48C 108.9 . .
C49B C48B H48D 108.9 . .
C47B C48B H48D 108.9 . .
H48C C48B H48D 107.7 . .
C14E C15E C16E 118.6(11) . .
C14E C15E H15E 120.7 . .
C16E C15E H15E 120.7 . .
C9F C10F C11F 126.0(11) . .
C9F C10F C5F 115.9(10) . .
C11F C10F C5F 118.1(10) . .
C39B C38B C37B 115.9(7) . .
C39B C38B H38A 108.3 . .
C37B C38B H38A 108.3 . .
C39B C38B H38B 108.3 . .
C37B C38B H38B 108.3 . .
H38A C38B H38B 107.4 . .
C42B C43B C44B 104.8(11) . .
C42B C43B H43C 110.8 . .
C44B C43B H43C 110.8 . .
C42B C43B H43D 110.8 . .
C44B C43B H43D 110.8 . .
H43C C43B H43D 108.9 . .
C36B C37B C38B 113.2(7) . .
C36B C37B H37C 108.9 . .
C38B C37B H37C 108.9 . .
C36B C37B H37D 108.9 . .
C38B C37B H37D 108.9 . .
H37C C37B H37D 107.8 . .
C12E C13E C4E 122.1(10) . .
C12E C13E H13E 118.9 . .
C4E C13E H13E 118.9 . .
C51A C52A H52A 109.5 . .
C51A C52A H52B 109.5 . .
H52A C52A H52B 109.5 . .
C51A C52A H52C 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
C34A C33A C32A 109.8(11) . .
C34A C33A H33A 109.7 . .
C32A C33A H33A 109.7 . .
C34A C33A H33B 109.7 . .
C32A C33A H33B 109.7 . .
H33A C33A H33B 108.2 . .
C48B C49B C50B 112.0(12) . .
C48B C49B H49C 109.2 . .
C50B C49B H49C 109.2 . .
C48B C49B H49D 109.2 . .
C50B C49B H49D 109.2 . .
H49C C49B H49D 107.9 . .
C39A C38A C37A 115.5(7) . .
C39A C38A H38C 108.4 . .
C37A C38A H38C 108.4 . .
C39A C38A H38D 108.4 . .
C37A C38A H38D 108.4 . .
H38C C38A H38D 107.5 . .
C50A C51A C52A 113.2(8) . .
C50A C51A H51A 108.9 . .
C52A C51A H51A 108.9 . .
C50A C51A H51B 108.9 . .
C52A C51A H51B 108.9 . .
H51A C51A H51B 107.7 . .
C12F C11F C10F 120.6(13) . .
C12F C11F C16F 121.5(15) . .
C10F C11F C16F 117.8(13) . .
C2E C3E C4E 121.9(11) . .
C2E C3E H3E 119.1 . .
C4E C3E H3E 119.1 . .
C13E C12E C11E 120.5(11) . .
C13E C12E H12E 119.7 . .
C11E C12E H12E 119.7 . .
C11F C16F C15F 115.1(16) . .
C11F C16F H16F 122.4 . .
C15F C16F H16F 122.4 . .
C43B C44B C45B 116.6(15) . .
C43B C44B H44C 108.1 . .
C45B C44B H44C 108.1 . .
C43B C44B H44D 108.1 . .
C45B C44B H44D 108.1 . .
H44C C44B H44D 107.3 . .
C5F C6F C1F 120.7(11) . .
C5F C6F C7F 119.5(10) . .
C1F C6F C7F 119.6(12) . .
C6F C5F C4F 120.5(10) . .
C6F C5F C10F 122.3(10) . .
C4F C5F C10F 117.0(9) . .
C2F C1F C6F 118.3(13) . .
C2F C1F H1F 120.9 . .
C6F C1F H1F 120.9 . .
C5E C6E C7E 118.9(9) . .
C5E C6E C1E 112.7(9) . .
C7E C6E C1E 128.4(10) . .
C39B C40B H40A 109.5 . .
C39B C40B H40B 109.5 . .
H40A C40B H40B 109.5 . .
C39B C40B H40C 109.5 . .
H40A C40B H40C 109.5 . .
H40B C40B H40C 109.5 . .
C49B C50B C51B 110.3(14) . .
C49B C50B H50C 109.6 . .
C51B C50B H50C 109.6 . .
C49B C50B H50D 109.6 . .
C51B C50B H50D 109.6 . .
H50C C50B H50D 108.1 . .
C11E C16E C15E 119.0(10) . .
C11E C16E H16E 120.5 . .
C15E C16E H16E 120.5 . .
C3F C2F C1F 122.4(13) . .
C3F C2F H2F 118.8 . .
C1F C2F H2F 118.8 . .
C40A C39A C38A 107.5(10) . .
C40A C39A H39A 110.2 . .
C38A C39A H39A 110.2 . .
C40A C39A H39B 110.2 . .
C38A C39A H39B 110.2 . .
H39A C39A H39B 108.5 . .
C15E C14E C9E 124.3(12) . .
C15E C14E H14E 117.9 . .
C9E C14E H14E 117.9 . .
C38B C39B C40B 113.7(10) . .
C38B C39B H39C 108.8 . .
C40B C39B H39C 108.8 . .
C38B C39B H39D 108.8 . .
C40B C39B H39D 108.8 . .
H39C C39B H39D 107.7 . .
C32B C33B C34B 115.0(9) . .
C32B C33B H33C 108.5 . .
C34B C33B H33C 108.5 . .
C32B C33B H33D 108.5 . .
C34B C33B H33D 108.5 . .
H33C C33B H33D 107.5 . .
C44A C45A C46A 111.6(10) . .
C44A C45A H45A 109.3 . .
C46A C45A H45A 109.3 . .
C44A C45A H45B 109.3 . .
C46A C45A H45B 109.3 . .
H45A C45A H45B 108.0 . .
C39A C40A H40D 109.5 . .
C39A C40A H40E 109.5 . .
H40D C40A H40E 109.5 . .
C39A C40A H40F 109.5 . .
H40D C40A H40F 109.5 . .
H40E C40A H40F 109.5 . .
C45A C46A H46A 109.5 . .
C45A C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
C45A C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C33A C34A H34A 109.5 . .
C33A C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C33A C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
C1E C2E C3E 118.8(12) . .
C1E C2E H2E 120.6 . .
C3E C2E H2E 120.6 . .
C33B C34B H34D 109.5 . .
C33B C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C33B C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
C51B C52B H52D 109.5 . .
C51B C52B H52E 109.5 . .
H52D C52B H52E 109.5 . .
C51B C52B H52F 109.5 . .
H52D C52B H52F 109.5 . .
H52E C52B H52F 109.5 . .
C2J O1J H1J 109.5 . .
O1J C2J C3J 107.5(5) . .
O1J C2J C1J 111.0(6) . .
C3J C2J C1J 110.8(6) . .
O1J C2J H2J 109.1 . .
C3J C2J H2J 109.1 . .
C1J C2J H2J 109.1 . .
C2J C3J H3J1 109.5 . .
C2J C3J H3J2 109.5 . .
H3J1 C3J H3J2 109.5 . .
C2J C3J H3J3 109.5 . .
H3J1 C3J H3J3 109.5 . .
H3J2 C3J H3J3 109.5 . .
C2J C1J H1J1 109.5 . .
C2J C1J H1J2 109.5 . .
H1J1 C1J H1J2 109.5 . .
C2J C1J H1J3 109.5 . .
H1J1 C1J H1J3 109.5 . .
H1J2 C1J H1J3 109.5 . .
C1G C6G C8G 123.2(6) . .
C1G C6G C5G 118.0(6) . .
C8G C6G C5G 118.8(5) . .
C3G C4G C5G 118.6(5) . .
C3G C4G C7G 122.3(6) . .
C5G C4G C7G 119.0(5) . .
C8G C7G C4G 120.7(6) 2_675 .
C8G C7G H7G 119.7 2_675 .
C4G C7G H7G 119.7 . .
C4G C5G C6G 120.6(5) . .
C4G C5G C5G 119.9(6) . 2_675
C6G C5G C5G 119.5(7) . 2_675
C7G C8G C6G 122.0(5) 2_675 .
C7G C8G H8G 119.0 2_675 .
C6G C8G H8G 119.0 . .
C2G C3G C4G 121.4(6) . .
C2G C3G H3G 119.3 . .
C4G C3G H3G 119.3 . .
C2G C1G C6G 121.9(6) . .
C2G C1G H1G 119.1 . .
C6G C1G H1G 119.1 . .
C3G C2G C1G 119.6(6) . .
C3G C2G H2G 120.2 . .
C1G C2G H2G 120.2 . .
C3H C4H C8H 123.0(6) . .
C3H C4H C5H 118.6(6) . .
C8H C4H C5H 118.4(5) . .
C6H C5H C5H 121.2(6) . 2_765
C6H C5H C4H 119.5(5) . .
C5H C5H C4H 119.3(6) 2_765 .
C1H C6H C5H 118.6(6) . .
C1H C6H C7H 123.3(6) . .
C5H C6H C7H 118.2(5) . .
C7H C8H C4H 121.0(6) 2_765 .
C7H C8H H8H 119.5 2_765 .
C4H C8H H8H 119.5 . .
C8H C7H C6H 121.9(6) 2_765 .
C8H C7H H7H 119.0 2_765 .
C6H C7H H7H 119.0 . .
C4H C3H C2H 122.0(6) . .
C4H C3H H3H 119.0 . .
C2H C3H H3H 119.0 . .
C2H C1H C6H 122.3(6) . .
C2H C1H H1H 118.8 . .
C6H C1H H1H 118.8 . .
C1H C2H C3H 119.0(6) . .
C1H C2H H2H 120.5 . .
C3H C2H H2H 120.5 . .
O1M C2M C3M 107.2(9) . .
O1M C2M C1M 110.2(10) . .
C3M C2M C1M 108.6(10) . .
O1M C2M H2M 110.3 . .
C3M C2M H2M 110.3 . .
C1M C2M H2M 110.3 . .
C13F C4F C3F 120.2(13) . .
C13F C4F C5F 121.1(11) . .
C3F C4F C5F 118.1(11) . .
C13F C12F C11F 123.2(15) . .
C13F C12F H12F 118.4 . .
C11F C12F H12F 118.4 . .
C9F C8F C7F 121.9(13) . .
C9F C8F H8F 119.1 . .
C7F C8F H8F 119.1 . .
C2M C1M H1M1 109.5 . .
C2M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
C2M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
C8F C7F C6F 116.0(12) . .
C8F C7F H7F 122.0 . .
C6F C7F H7F 122.0 . .
C2M C3M H3M1 109.5 . .
C2M C3M H3M2 109.5 . .
H3M1 C3M H3M2 109.5 . .
C2M C3M H3M3 109.5 . .
H3M1 C3M H3M3 109.5 . .
H3M2 C3M H3M3 109.5 . .
O1K C2K C1K 120.6(9) . .
O1K C2K C3K 119.9(9) . .
C1K C2K C3K 118.4(10) . .
O1K C2K H2K 93.5 . .
C1K C2K H2K 93.5 . .
C3K C2K H2K 93.5 . .
C6N C5N O2N 111.4(11) . .
C6N C5N C4N 109.3(10) . .
O2N C5N C4N 110.8(11) . .
C6N C5N H5N 108.4 . .
O2N C5N H5N 108.4 . .
C4N C5N H5N 108.4 . .
C2L C1L H1L1 109.5 . .
C2L C1L H1L2 109.5 . .
H1L1 C1L H1L2 109.5 . .
C2L C1L H1L3 109.5 . .
H1L1 C1L H1L3 109.5 . .
H1L2 C1L H1L3 109.5 . .
O1L C2L C3L 109.4(10) . .
O1L C2L C1L 112.3(10) . .
C3L C2L C1L 111.6(10) . .
O1L C2L H2L 107.8 . .
C3L C2L H2L 107.8 . .
C1L C2L H2L 107.8 . .
C2K C3K H3K1 109.5 . .
C2K C3K H3K2 109.5 . .
H3K1 C3K H3K2 109.5 . .
C2K C3K H3K3 109.5 . .
H3K1 C3K H3K3 109.5 . .
H3K2 C3K H3K3 109.5 . .
C2K C1K H1K1 109.5 . .
C2K C1K H1K2 109.5 . .
H1K1 C1K H1K2 109.5 . .
C2K C1K H1K3 109.5 . .
H1K1 C1K H1K3 109.5 . .
H1K2 C1K H1K3 109.5 . .
C14F C15F C16F 127.4(17) . .
C14F C15F H15F 116.3 . .
C16F C15F H15F 116.3 . .
C12F C13F C4F 119.5(14) . .
C12F C13F H13F 120.2 . .
C4F C13F H13F 120.2 . .
C2L C3L H3L1 109.5 . .
C2L C3L H3L2 109.5 . .
H3L1 C3L H3L2 109.5 . .
C2L C3L H3L3 109.5 . .
H3L1 C3L H3L3 109.5 . .
H3L2 C3L H3L3 109.5 . .
C2F C3F C4F 119.6(13) . .
C2F C3F H3F 120.2 . .
C4F C3F H3F 120.2 . .
C15F C14F C9F 119.0(15) . .
C15F C14F H14F 120.5 . .
C9F C14F H14F 120.5 . .
C5N C4N H4N1 109.5 . .
C5N C4N H4N2 109.5 . .
H4N1 C4N H4N2 109.5 . .
C5N C4N H4N3 109.5 . .
H4N1 C4N H4N3 109.5 . .
H4N2 C4N H4N3 109.5 . .
C2N C1N H1N1 109.5 . .
C2N C1N H1N2 109.5 . .
H1N1 C1N H1N2 109.5 . .
C2N C1N H1N3 109.5 . .
H1N1 C1N H1N3 109.5 . .
H1N2 C1N H1N3 109.5 . .
C8F C9F C10F 124.2(13) . .
C8F C9F C14F 121.4(14) . .
C10F C9F C14F 114.4(12) . .
C50B C51B C52B 105.4(17) . .
C50B C51B H51C 110.7 . .
C52B C51B H51C 110.7 . .
C50B C51B H51D 110.7 . .
C52B C51B H51D 110.7 . .
H51C C51B H51D 108.8 . .
C5N O2N H2N 109.5 . .
C47 C48D C49D 113.4(14) . .
C47 C48D H48E 108.9 . .
C49D C48D H48E 108.9 . .
C47 C48D H48F 108.9 . .
C49D C48D H48F 108.9 . .
H48E C48D H48F 107.7 . .
C1Z C6Z C5Z 117.3(12) . .
C1Z C6Z C7Z 125.1(14) . .
C5Z C6Z C7Z 117.4(11) . .
C15Z C16Z C11Z 119.4(13) . .
C15Z C16Z H16Z 120.3 . .
C11Z C16Z H16Z 120.3 . .
C14Z C15Z C16Z 118.1(15) . .
C14Z C15Z H15Z 121.0 . .
C16Z C15Z H15Z 121.0 . .
C7Z C8Z C9Z 123.1(14) . .
C7Z C8Z H8Z 118.4 . .
C9Z C8Z H8Z 118.4 . .
C5Z C10Z C11Z 118.9(10) . .
C5Z C10Z C9Z 122.4(11) . .
C11Z C10Z C9Z 118.6(11) . .
C8Z C9Z C14Z 130.3(14) . .
C8Z C9Z C10Z 117.3(12) . .
C14Z C9Z C10Z 112.4(11) . .
C49D C50D C51D 107.3(19) . .
C49D C50D H50E 110.3 . .
C51D C50D H50E 110.3 . .
C49D C50D H50F 110.3 . .
C51D C50D H50F 110.3 . .
H50E C50D H50F 108.5 . .
C50D C49D C48D 111.2(18) . .
C50D C49D H49E 109.4 . .
C48D C49D H49E 109.4 . .
C50D C49D H49F 109.4 . .
C48D C49D H49F 109.4 . .
H49E C49D H49F 108.0 . .
C10Z C11Z C12Z 119.7(11) . .
C10Z C11Z C16Z 120.5(12) . .
C12Z C11Z C16Z 119.6(14) . .
C50D C51D C52D 108(2) . .
C50D C51D H51E 110.0 . .
C52D C51D H51E 110.0 . .
C50D C51D H51F 110.0 . .
C52D C51D H51F 110.0 . .
H51E C51D H51F 108.4 . .
C10Z C5Z C4Z 122.9(10) . .
C10Z C5Z C6Z 117.2(11) . .
C4Z C5Z C6Z 119.9(11) . .
C5Z C4Z C13Z 118.0(11) . .
C5Z C4Z C3Z 119.7(13) . .
C13Z C4Z C3Z 122.3(15) . .
C1Z C2Z C3Z 119.2(13) . .
C1Z C2Z H2Z 120.4 . .
C3Z C2Z H2Z 120.4 . .
C13Z C12Z C11Z 121.0(13) . .
C13Z C12Z H12Z 119.5 . .
C11Z C12Z H12Z 119.5 . .
C2Z C1Z C6Z 127.7(15) . .
C2Z C1Z H1Z 116.1 . .
C6Z C1Z H1Z 116.1 . .
C8Z C7Z C6Z 122.5(12) . .
C8Z C7Z H7Z 118.8 . .
C6Z C7Z H7Z 118.8 . .
C4Z C3Z C2Z 116.1(14) . .
C4Z C3Z H3Z 121.9 . .
C2Z C3Z H3Z 121.9 . .
C15Z C14Z C9Z 130.8(14) . .
C15Z C14Z H14Z 114.6 . .
C9Z C14Z H14Z 114.6 . .
C13I C12I C11I 111.8(13) . .
C13I C12I H12I 124.1 . .
C11I C12I H12I 124.1 . .
C13I C4I C3I 119.2(16) . .
C13I C4I C5I 122.7(14) . .
C3I C4I C5I 118.0(14) . .
C5X C4X C13X 120.6(12) . .
C5X C4X C3X 118.4(11) . .
C13X C4X C3X 119.8(13) . .
C6I C1I C2I 115.0(15) . .
C6I C1I H1I 122.5 . .
C2I C1I H1I 122.5 . .
C9Y C8Y C7Y 128.6(16) . .
C9Y C8Y H8Y 115.7 . .
C7Y C8Y H8Y 115.7 . .
C12Z C13Z C4Z 119.3(13) . .
C12Z C13Z H13Z 120.4 . .
C4Z C13Z H13Z 120.4 . .
C5Y C6Y C7Y 123.2(14) . .
C5Y C6Y C1Y 126.0(14) . .
C7Y C6Y C1Y 110.6(15) . .
C11Y C10Y C5Y 126.4(14) . .
C11Y C10Y C9Y 120.0(14) . .
C5Y C10Y C9Y 113.5(12) . .
C13Y C12Y C11Y 119.2(17) . .
C13Y C12Y H12Y 120.4 . .
C11Y C12Y H12Y 120.4 . .
C3Y C2Y C1Y 122.8(17) . .
C3Y C2Y H2Y 118.6 . .
C1Y C2Y H2Y 118.6 . .
C3Y C4Y C13Y 127.5(17) . .
C3Y C4Y C5Y 112.3(14) . .
C13Y C4Y C5Y 120.0(14) . .
C6Y C1Y C2Y 110.5(15) . .
C6Y C1Y H1Y 124.8 . .
C2Y C1Y H1Y 124.8 . .
C6Y C7Y C8Y 111.5(15) . .
C6Y C7Y H7Y 124.3 . .
C8Y C7Y H7Y 124.3 . .
C6Y C5Y C10Y 124.3(13) . .
C6Y C5Y C4Y 121.4(13) . .
C10Y C5Y C4Y 114.2(12) . .
C8Y C9Y C14Y 128(2) . .
C8Y C9Y C10Y 118.9(16) . .
C14Y C9Y C10Y 113.4(16) . .
C10Y C11Y C12Y 118.3(16) . .
C10Y C11Y C16Y 124.5(17) . .
C12Y C11Y C16Y 117(2) . .
C11I C10I C5I 116.3(8) . .
C11I C10I C9I 118.0(8) . .
C5I C10I C9I 115.3(7) . .
C1I C6I C7I 123.9(10) . .
C1I C6I C5I 125.3(9) . .
C7I C6I C5I 110.6(7) . .
C5X C10X C9X 120.2(8) . .
C5X C10X C11X 118.7(7) . .
C9X C10X C11X 119.8(9) . .
C15I C14I C9I 114.5(9) . .
C15I C14I H14I 122.8 . .
C9I C14I H14I 122.8 . .
C15I C16I C11I 125.2(17) . .
C15I C16I H16I 117.4 . .
C11I C16I H16I 117.4 . .
C8I C9I C14I 127.9(11) . .
C8I C9I C10I 112.9(9) . .
C14I C9I C10I 117.6(8) . .
C4I C5I C10I 117.2(10) . .
C4I C5I C6I 117.5(10) . .
C10I C5I C6I 123.9(9) . .
C4I C13I C12I 123.5(14) . .
C4I C13I H13I 118.2 . .
C12I C13I H13I 118.2 . .
C4I C3I C2I 121.8(16) . .
C4I C3I H3I 119.1 . .
C2I C3I H3I 119.1 . .
C15X C16X C11X 118.7(15) . .
C15X C16X H16X 120.6 . .
C11X C16X H16X 120.6 . .
C3I C2I C1I 122.3(17) . .
C3I C2I H2I 118.8 . .
C1I C2I H2I 118.8 . .
C2Y C3Y C4Y 126.6(18) . .
C2Y C3Y H3Y 116.7 . .
C4Y C3Y H3Y 116.7 . .
C12Y C13Y C4Y 121.7(16) . .
C12Y C13Y H13Y 119.1 . .
C4Y C13Y H13Y 119.1 . .
C7I C8I C9I 125.3(13) . .
C7I C8I H8I 117.4 . .
C9I C8I H8I 117.4 . .
C8I C7I C6I 127.6(13) . .
C8I C7I H7I 116.2 . .
C6I C7I H7I 116.2 . .
C16I C15I C14I 122.6(15) . .
C16I C15I H15I 118.7 . .
C14I C15I H15I 118.7 . .
C16I C11I C10I 114.7(13) . .
C16I C11I C12I 118.6(16) . .
C10I C11I C12I 121.2(13) . .
C15Y C14Y C9Y 127(2) . .
C15Y C14Y H14Y 116.7 . .
C9Y C14Y H14Y 116.7 . .
C14Y C15Y C16Y 119.8(19) . .
C14Y C15Y H15Y 120.1 . .
C16Y C15Y H15Y 120.1 . .
C15Y C16Y C11Y 115.4(18) . .
C15Y C16Y H16Y 122.3 . .
C11Y C16Y H16Y 122.3 . .
C7X C8X C9X 119.3(14) . .
C7X C8X H8X 120.3 . .
C9X C8X H8X 120.3 . .
C12X C11X C16X 127.3(15) . .
C12X C11X C10X 117.0(12) . .
C16X C11X C10X 115.7(13) . .
C3X C2X C1X 119.5(15) . .
C3X C2X H2X 120.3 . .
C1X C2X H2X 120.3 . .
C2X C3X C4X 121.6(15) . .
C2X C3X H3X 119.2 . .
C4X C3X H3X 119.2 . .
C4X C13X C12X 116.6(12) . .
C4X C13X H13X 121.7 . .
C12X C13X H13X 121.7 . .
C6X C1X C2X 120.9(14) . .
C6X C1X H1X 119.6 . .
C2X C1X H1X 119.6 . .
C16X C15X C14X 124.4(16) . .
C16X C15X H15X 117.8 . .
C14X C15X H15X 117.8 . .
C9X C14X C15X 117.4(16) . .
C9X C14X H14X 121.3 . .
C15X C14X H14X 121.3 . .
C4X C5X C10X 120.8(9) . .
C4X C5X C6X 117.5(10) . .
C10X C5X C6X 117.9(9) . .
C14X C9X C10X 122.7(15) . .
C14X C9X C8X 117.1(16) . .
C10X C9X C8X 118.6(13) . .
C11X C12X C13X 123.7(13) . .
C11X C12X H12X 118.1 . .
C13X C12X H12X 118.1 . .
C1X C6X C7X 127.0(14) . .
C1X C6X C5X 120.0(12) . .
C7X C6X C5X 112.8(11) . .
C8X C7X C6X 128.7(14) . .
C8X C7X H7X 115.6 . .
C6X C7X H7X 115.6 . .
C5L O2L H2L1 109.5 . .
O2L C5L C4L 109.3(12) . .
O2L C5L C6L 113.3(13) . .
C4L C5L C6L 107.9(12) . .
O2L C5L H5L 108.7 . .
C4L C5L H5L 108.7 . .
C6L C5L H5L 108.7 . .
C5L C4L H4L1 109.5 . .
C5L C4L H4L2 109.5 . .
H4L1 C4L H4L2 109.5 . .
C5L C4L H4L3 109.5 . .
H4L1 C4L H4L3 109.5 . .
H4L2 C4L H4L3 109.5 . .
C5L C6L H6L1 109.5 . .
C5L C6L H6L2 109.5 . .
H6L1 C6L H6L2 109.5 . .
C5L C6L H6L3 109.5 . .
H6L1 C6L H6L3 109.5 . .
H6L2 C6L H6L3 109.5 . .
C5M C6M H6M1 109.5 . .
C5M C6M H6M2 109.5 . .
H6M1 C6M H6M2 109.5 . .
C5M C6M H6M3 109.5 . .
H6M1 C6M H6M3 109.5 . .
H6M2 C6M H6M3 109.5 . .
C5M C4M H4M1 109.5 . .
C5M C4M H4M2 109.5 . .
H4M1 C4M H4M2 109.5 . .
C5M C4M H4M3 109.5 . .
H4M1 C4M H4M3 109.5 . .
H4M2 C4M H4M3 109.5 . .
C5M O2M H2M1 109.5 . .
O2M C5M C6M 121.7(11) . .
O2M C5M C4M 114.0(10) . .
C6M C5M C4M 122.2(11) . .
O2M C5M H5M 94.8 . .
C6M C5M H5M 94.8 . .
C4M C5M H5M 94.8 . .
C51D C52D H52G 109.5 . .
C51D C52D H52H 109.5 . .
H52G C52D H52H 109.5 . .
C51D C52D H52I 109.5 . .
H52G C52D H52I 109.5 . .
H52H C52D H52I 109.5 . .
C2N C3N H3N1 109.5 . .
C2N C3N H3N2 109.5 . .
H3N1 C3N H3N2 109.5 . .
C2N C3N H3N3 109.5 . .
H3N1 C3N H3N3 109.5 . .
H3N2 C3N H3N3 109.5 . .
C5N C6N H6N1 109.5 . .
C5N C6N H6N2 109.5 . .
H6N1 C6N H6N2 109.5 . .
C5N C6N H6N3 109.5 . .
H6N1 C6N H6N3 109.5 . .
H6N2 C6N H6N3 109.5 . .
C5K C4K H4K1 109.5 . .
C5K C4K H4K2 109.5 . .
H4K1 C4K H4K2 109.5 . .
C5K C4K H4K3 109.5 . .
H4K1 C4K H4K3 109.5 . .
H4K2 C4K H4K3 109.5 . .
C5K O2K H2K1 109.5 . .
C5K C6K H6K1 109.5 . .
C5K C6K H6K2 109.5 . .
H6K1 C6K H6K2 109.5 . .
C5K C6K H6K3 109.5 . .
H6K1 C6K H6K3 109.5 . .
H6K2 C6K H6K3 109.5 . .
O1N C2N C1N 112.8(12) . .
O1N C2N C3N 103.3(11) . .
C1N C2N C3N 109.4(11) . .
O1N C2N H7 110.4 . .
C1N C2N H7 110.4 . .
C3N C2N H7 110.4 . .
O2K C5K C4K 105.7(19) . .
O2K C5K C6K 120(2) . .
C4K C5K C6K 117(2) . .
O2K C5K H5K 104.2 . .
C4K C5K H5K 104.2 . .
C6K C5K H5K 104.2 . .
C45D C44D C43 113.9(9) . .
C45D C44D H44E 108.8 . .
C43 C44D H44E 108.8 . .
C45D C44D H44F 108.8 . .
C43 C44D H44F 108.8 . .
H44E C44D H44F 107.7 . .
C45D C46D H46D 109.5 . .
C45D C46D H46E 109.5 . .
H46D C46D H46E 109.5 . .
C45D C46D H46F 109.5 . .
H46D C46D H46F 109.5 . .
H46E C46D H46F 109.5 . .
C46D C45D C44D 114.0(13) . .
C46D C45D H45C 108.7 . .
C44D C45D H45C 108.7 . .
C46D C45D H45D 108.7 . .
C44D C45D H45D 108.7 . .
H45C C45D H45D 107.6 . .
C45B C46B H46G 109.5 . .
C45B C46B H46H 109.5 . .
H46G C46B H46H 109.5 . .
C45B C46B H46I 109.5 . .
H46G C46B H46I 109.5 . .
H46H C46B H46I 109.5 . .
C46B C45B C44B 113.5(19) . .
C46B C45B H45E 108.9 . .
C44B C45B H45E 108.9 . .
C46B C45B H45F 108.9 . .
C44B C45B H45F 108.9 . .
H45E C45B H45F 107.7 . .
C44D C43 C42B 107.4(8) . .
C44D C43 H43E 110.2 . .
C42B C43 H43E 110.2 . .
C44D C43 H43F 110.2 . .
C42B C43 H43F 110.2 . .
H43E C43 H43F 108.5 . .
C48D C47 C28B 114.0(11) . .
C48D C47 H47E 108.8 . .
C28B C47 H47E 108.8 . .
C48D C47 H47F 108.8 . .
C28B C47 H47F 108.8 . .
H47E C47 H47F 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O12B C24B 1.385(5) .
O12B H12B 0.8400 .
O10B C22B 1.393(5) .
O10B H10B 0.8588 .
O4B C8B 1.384(5) .
O4B H4B 0.8599 .
O12A C24A 1.384(5) .
O12A H12A 0.8400 .
O9A C17A 1.388(5) .
O9A H9A 0.8400 .
O9B C17B 1.385(5) .
O9B H9B 0.8400 .
O7A C40 1.383(5) .
O7A H7A 0.8400 .
O11A C23A 1.378(5) .
O11A H11A 0.8400 .
O3A C3A 1.386(5) .
O3A H3A 0.8400 .
O7B C15B 1.387(5) .
O7B H7B 0.8400 .
O6A C10A 1.387(5) .
O6A H6A 0.8416 .
O11B C23B 1.375(5) .
O11B H11B 0.8400 .
O8A C16A 1.375(5) .
O8A H8A 0.8400 .
O6B C10B 1.383(5) .
O6B H6B 0.8400 .
O2A C2A 1.379(5) .
O2A H2A 0.8400 .
O1A C1A 1.384(5) .
O1A H1A 0.8595 .
C16B O8B 1.375(5) .
C16B C15B 1.391(6) .
C16B C17B 1.396(6) .
O8B H8B 0.8400 .
O1B C1B 1.384(5) .
O1B H1B 0.8677 .
C2A C1A 1.383(6) .
C2A C3A 1.389(6) .
O5B C9B 1.370(6) .
O5B H5B 0.8400 .
O3B C3B 1.381(6) .
O3B H3B 0.8400 .
O5A C9A 1.389(5) .
O5A H5A 0.8400 .
C9A C10A 1.390(6) .
C9A C8A 1.393(6) .
O4A C8A 1.386(5) .
O4A H4A 0.8539 .
O10A C22A 1.385(5) .
O10A H10A 0.8400 .
C24A C23A 1.391(6) .
C24A C25A 1.403(6) .
C3A C4A 1.399(6) .
C23A C22A 1.396(6) .
C22A C27A 1.399(6) .
C2B O2B 1.381(6) .
C2B C1B 1.386(7) .
C2B C3B 1.394(6) .
C23B C22B 1.386(6) .
C23B C24B 1.391(6) .
C1A C6A 1.401(6) .
C22B C27B 1.393(6) .
C6A C5A 1.393(6) .
C6A C28A 1.523(6) .
C4A C5A 1.392(6) .
C4A C7A 1.525(6) .
O2B H2B 0.8394 .
C12A C13A 1.391(6) .
C12A C11A 1.392(6) .
C12A H1 0.9500 .
C8B C9B 1.391(6) .
C8B C13B 1.395(7) .
C40 C20A 1.388(6) .
C40 C16A 1.389(6) .
C16A C17A 1.394(6) .
C24B C25B 1.390(6) .
C27B C26B 1.394(6) .
C27B C21B 1.535(6) .
C9B C10B 1.389(6) .
C10B C11B 1.396(7) .
C27A C26A 1.394(6) .
C27A C21A 1.531(6) .
C8A C13A 1.391(6) .
C18A C17A 1.391(6) .
C18A C19A 1.408(6) .
C18A C21A 1.526(6) .
C20B C15B 1.388(6) .
C20B C19B 1.395(6) .
C20B C14B 1.519(6) .
C11B C12B 1.392(6) .
C11B C14B 1.534(6) .
C20A C19A 1.399(6) .
C20A C14A 1.530(6) .
C21B C18B 1.525(6) .
C21B C41B 1.531(6) .
C21B H21B 1.0000 .
C10A C11A 1.396(6) .
C7B C4B 1.523(6) .
C7B C29B 1.531(7) .
C7B C13B 1.537(6) .
C7B H2 1.0000 .
C11A C14A 1.534(6) .
C17B C18B 1.398(6) .
C25A C26A 1.390(6) .
C25A C28A 1.529(6) .
C1B C6B 1.399(7) .
C28A C47A 1.531(6) .
C28A H28A 1.0000 .
C13A C7A 1.537(6) .
C6B C5B 1.398(6) .
C6B C28B 1.520(7) .
C14B C35B 1.522(7) .
C14B H14B 1.0000 .
C26A H26A 0.9500 .
C4B C5B 1.389(7) .
C4B C3B 1.401(7) .
C19A H19A 0.9500 .
C21A C41A 1.535(6) .
C21A H21A 1.0000 .
C26B C25B 1.383(6) .
C26B H26B 0.9500 .
C25B C28B 1.538(6) .
C7A C29A 1.536(6) .
C7A H3 1.0000 .
C5A H4 0.9500 .
C19B C18B 1.396(6) .
C19B H19B 0.9500 .
C12B C13B 1.410(6) .
C12B H5 0.9500 .
C29A C30A 1.520(6) .
C29A H29A 0.9900 .
C29A H29B 0.9900 .
C29B C30B 1.525(6) .
C29B H29C 0.9900 .
C29B H29D 0.9900 .
C14A C35A 1.531(6) .
C14A H14A 1.0000 .
C28B C47B 1.442(16) .
C28B C47 1.639(18) .
C28B H28B 1.0000 .
C35B C36B 1.509(7) .
C35B H35A 0.9900 .
C35B H35B 0.9900 .
C41B C42B 1.523(7) .
C41B H41A 0.9900 .
C41B H41B 0.9900 .
C48A C47A 1.518(6) .
C48A C49A 1.525(7) .
C48A H48A 0.9900 .
C48A H48B 0.9900 .
C5B H6 0.9500 .
C41A C42A 1.533(6) .
C41A H41C 0.9900 .
C41A H41D 0.9900 .
C42A C43A 1.507(7) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C35A C36A 1.524(6) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C30A C31A 1.524(7) .
C30A H30A 0.9900 .
C30A H30B 0.9900 .
C30B C31B 1.509(8) .
C30B H30C 0.9900 .
C30B H30D 0.9900 .
C43A C44A 1.525(8) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C36A C37A 1.517(8) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C47B C48B 1.565(17) .
C47B H47A 0.9900 .
C47B H47B 0.9900 .
C31A C32A 1.539(8) .
C31A H31A 0.9900 .
C31A H31B 0.9900 .
C47A H47C 0.9900 .
C47A H47D 0.9900 .
C49A C50A 1.533(8) .
C49A H49A 0.9900 .
C49A H49B 0.9900 .
C36B C37B 1.521(9) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C42B C43B 1.449(15) .
C42B C43 1.582(12) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C11E C16E 1.380(14) .
C11E C10E 1.414(15) .
C11E C12E 1.464(16) .
C50A C51A 1.489(11) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C37A C38A 1.542(9) .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
C44A C45A 1.448(13) .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
C31B C32B 1.526(9) .
C31B H31C 0.9900 .
C31B H31D 0.9900 .
C32A C33A 1.504(11) .
C32A H32A 0.9900 .
C32A H32B 0.9900 .
C1E C2E 1.189(14) .
C1E C6E 1.477(13) .
C1E H1E 0.9500 .
C9E C14E 1.405(14) .
C9E C10E 1.412(13) .
C9E C8E 1.507(13) .
C5E C10E 1.414(13) .
C5E C6E 1.416(12) .
C5E C4E 1.430(14) .
C32B C33B 1.453(8) .
C32B H32C 0.9900 .
C32B H32D 0.9900 .
C7E C8E 1.220(14) .
C7E C6E 1.469(14) .
C7E H7E 0.9500 .
C4E C3E 1.420(13) .
C4E C13E 1.446(15) .
C8E H8E 0.9500 .
C48B C49B 1.476(16) .
C48B H48C 0.9900 .
C48B H48D 0.9900 .
C15E C14E 1.236(15) .
C15E C16E 1.530(15) .
C15E H15E 0.9500 .
C10F C9F 1.360(15) .
C10F C11F 1.396(15) .
C10F C5F 1.466(14) .
C38B C39B 1.467(8) .
C38B C37B 1.540(10) .
C38B H38A 0.9900 .
C38B H38B 0.9900 .
C43B C44B 1.54(2) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
C13E C12E 1.353(17) .
C13E H13E 0.9500 .
C52A C51A 1.518(11) .
C52A H52A 0.9800 .
C52A H52B 0.9800 .
C52A H52C 0.9800 .
C33A C34A 1.454(16) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C49B C50B 1.54(2) .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
C38A C39A 1.527(12) .
C38A H38C 0.9900 .
C38A H38D 0.9900 .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C11F C12F 1.377(17) .
C11F C16F 1.399(18) .
C3E C2E 1.372(15) .
C3E H3E 0.9500 .
C12E H12E 0.9500 .
C16F C15F 1.41(2) .
C16F H16F 0.9500 .
C44B C45B 1.54(3) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
C6F C5F 1.366(14) .
C6F C1F 1.423(16) .
C6F C7F 1.450(16) .
C5F C4F 1.433(15) .
C1F C2F 1.400(16) .
C1F H1F 0.9500 .
C40B C39B 1.510(12) .
C40B H40A 0.9800 .
C40B H40B 0.9800 .
C40B H40C 0.9800 .
C50B C51B 1.54(2) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C16E H16E 0.9500 .
C2F C3F 1.362(16) .
C2F H2F 0.9500 .
C39A C40A 1.469(9) .
C39A H39A 0.9900 .
C39A H39B 0.9900 .
C14E H14E 0.9500 .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
C33B C34B 1.531(12) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C45A C46A 1.589(13) .
C45A H45A 0.9900 .
C45A H45B 0.9900 .
C40A H40D 0.9800 .
C40A H40E 0.9800 .
C40A H40F 0.9800 .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C2E H2E 0.9500 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C52B C51B 1.61(3) .
C52B H52D 0.9800 .
C52B H52E 0.9800 .
C52B H52F 0.9800 .
O1J C2J 1.440(7) .
O1J H1J 0.8400 .
C2J C3J 1.490(8) .
C2J C1J 1.509(10) .
C2J H2J 1.0000 .
C3J H3J1 0.9800 .
C3J H3J2 0.9800 .
C3J H3J3 0.9800 .
C1J H1J1 0.9800 .
C1J H1J2 0.9800 .
C1J H1J3 0.9800 .
C6G C1G 1.393(9) .
C6G C8G 1.424(8) .
C6G C5G 1.426(8) .
C4G C3G 1.396(8) .
C4G C5G 1.417(8) .
C4G C7G 1.440(8) .
C7G C8G 1.361(9) 2_675
C7G H7G 0.9500 .
C5G C5G 1.442(11) 2_675
C8G C7G 1.361(9) 2_675
C8G H8G 0.9500 .
C3G C2G 1.386(9) .
C3G H3G 0.9500 .
C1G C2G 1.391(9) .
C1G H1G 0.9500 .
C2G H2G 0.9500 .
C4H C3H 1.377(8) .
C4H C8H 1.426(8) .
C4H C5H 1.436(8) .
C5H C6H 1.411(8) .
C5H C5H 1.419(10) 2_765
C6H C1H 1.385(8) .
C6H C7H 1.418(8) .
C8H C7H 1.367(8) 2_765
C8H H8H 0.9500 .
C7H C8H 1.367(8) 2_765
C7H H7H 0.9500 .
C3H C2H 1.384(10) .
C3H H3H 0.9500 .
C1H C2H 1.379(10) .
C1H H1H 0.9500 .
C2H H2H 0.9500 .
O1M C2M 1.422(12) .
O1M H1M 0.8400 .
C2M C3M 1.482(12) .
C2M C1M 1.655(13) .
C2M H2M 1.0000 .
C4F C13F 1.385(16) .
C4F C3F 1.432(17) .
C12F C13F 1.336(18) .
C12F H12F 0.9500 .
C8F C9F 1.337(17) .
C8F C7F 1.445(17) .
C8F H8F 0.9500 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
C7F H7F 0.9500 .
O1K C2K 1.297(9) .
O1K H1K 0.8400 .
O1N C2N 1.441(14) .
O1N H1N 0.8400 .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
C2K C1K 1.438(13) .
C2K C3K 1.456(12) .
C2K H2K 1.0000 .
C5N C6N 1.448(13) .
C5N O2N 1.457(13) .
C5N C4N 1.543(14) .
C5N H5N 1.0000 .
O1L C2L 1.380(12) .
O1L H1L 0.8400 .
C1L C2L 1.522(13) .
C1L H1L1 0.9800 .
C1L H1L2 0.9800 .
C1L H1L3 0.9800 .
C2L C3L 1.483(13) .
C2L H2L 1.0000 .
C3K H3K1 0.9800 .
C3K H3K2 0.9800 .
C3K H3K3 0.9800 .
C1K H1K1 0.9800 .
C1K H1K2 0.9800 .
C1K H1K3 0.9800 .
C15F C14F 1.276(19) .
C15F H15F 0.9500 .
C13F H13F 0.9500 .
C3L H3L1 0.9800 .
C3L H3L2 0.9800 .
C3L H3L3 0.9800 .
C3F H3F 0.9500 .
C14F C9F 1.465(18) .
C14F H14F 0.9500 .
C4N H4N1 0.9800 .
C4N H4N2 0.9800 .
C4N H4N3 0.9800 .
C1N C2N 1.501(14) .
C1N H1N1 0.9800 .
C1N H1N2 0.9800 .
C1N H1N3 0.9800 .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
O2N H2N 0.8400 .
C48D C47 1.50(2) .
C48D C49D 1.58(2) .
C48D H48E 0.9900 .
C48D H48F 0.9900 .
C6Z C1Z 1.347(16) .
C6Z C5Z 1.454(15) .
C6Z C7Z 1.461(16) .
C16Z C15Z 1.361(17) .
C16Z C11Z 1.453(16) .
C16Z H16Z 0.9500 .
C15Z C14Z 1.241(16) .
C15Z H15Z 0.9500 .
C8Z C7Z 1.268(16) .
C8Z C9Z 1.392(16) .
C8Z H8Z 0.9500 .
C10Z C5Z 1.375(15) .
C10Z C11Z 1.397(16) .
C10Z C9Z 1.444(15) .
C9Z C14Z 1.440(16) .
C50D C49D 1.50(3) .
C50D C51D 1.55(3) .
C50D H50E 0.9900 .
C50D H50F 0.9900 .
C49D H49E 0.9900 .
C49D H49F 0.9900 .
C11Z C12Z 1.400(18) .
C51D C52D 1.77(5) .
C51D H51E 0.9900 .
C51D H51F 0.9900 .
C5Z C4Z 1.395(16) .
C4Z C13Z 1.423(18) .
C4Z C3Z 1.448(18) .
C2Z C1Z 1.266(17) .
C2Z C3Z 1.507(19) .
C2Z H2Z 0.9500 .
C12Z C13Z 1.391(19) .
C12Z H12Z 0.9500 .
C1Z H1Z 0.9500 .
C7Z H7Z 0.9500 .
C3Z H3Z 0.9500 .
C14Z H14Z 0.9500 .
C12I C13I 1.428(19) .
C12I C11I 1.487(18) .
C12I H12I 0.9500 .
C4I C13I 1.329(17) .
C4I C3I 1.364(19) .
C4I C5I 1.416(17) .
C4X C5X 1.350(14) .
C4X C13X 1.390(16) .
C4X C3X 1.479(17) .
C1I C6I 1.317(16) .
C1I C2I 1.43(2) .
C1I H1I 0.9500 .
C8Y C9Y 1.280(18) .
C8Y C7Y 1.46(2) .
C8Y H8Y 0.9500 .
C13Z H13Z 0.9500 .
C6Y C5Y 1.339(16) .
C6Y C7Y 1.410(19) .
C6Y C1Y 1.429(18) .
C10Y C11Y 1.308(19) .
C10Y C5Y 1.431(16) .
C10Y C9Y 1.495(19) .
C12Y C13Y 1.38(2) .
C12Y C11Y 1.44(2) .
C12Y H12Y 0.9500 .
C2Y C3Y 1.35(2) .
C2Y C1Y 1.43(2) .
C2Y H2Y 0.9500 .
C4Y C3Y 1.360(19) .
C4Y C13Y 1.397(19) .
C4Y C5Y 1.450(17) .
C1Y H1Y 0.9500 .
C7Y H7Y 0.9500 .
C9Y C14Y 1.38(2) .
C11Y C16Y 1.47(2) .
C10I C11I 1.390(16) .
C10I C5I 1.421(12) .
C10I C9I 1.473(13) .
C6I C7I 1.399(15) .
C6I C5I 1.433(12) .
C10X C5X 1.383(11) .
C10X C9X 1.384(16) .
C10X C11X 1.469(15) .
C14I C15I 1.396(17) .
C14I C9I 1.471(12) .
C14I H14I 0.9500 .
C16I C15I 1.328(19) .
C16I C11I 1.365(19) .
C16I H16I 0.9500 .
C9I C8I 1.426(15) .
C13I H13I 0.9500 .
C3I C2I 1.37(2) .
C3I H3I 0.9500 .
C16X C15X 1.375(19) .
C16X C11X 1.449(19) .
C16X H16X 0.9500 .
C2I H2I 0.9500 .
C3Y H3Y 0.9500 .
C13Y H13Y 0.9500 .
C8I C7I 1.229(15) .
C8I H8I 0.9500 .
C7I H7I 0.9500 .
C15I H15I 0.9500 .
C14Y C15Y 1.37(2) .
C14Y H14Y 0.9500 .
C15Y C16Y 1.39(2) .
C15Y H15Y 0.9500 .
C16Y H16Y 0.9500 .
C8X C7X 1.191(15) .
C8X C9X 1.447(18) .
C8X H8X 0.9500 .
C11X C12X 1.321(17) .
C2X C3X 1.240(18) .
C2X C1X 1.489(18) .
C2X H2X 0.9500 .
C3X H3X 0.9500 .
C13X C12X 1.443(18) .
C13X H13X 0.9500 .
C1X C6X 1.281(16) .
C1X H1X 0.9500 .
C15X C14X 1.389(19) .
C15X H15X 0.9500 .
C14X C9X 1.345(19) .
C14X H14X 0.9500 .
C5X C6X 1.477(15) .
C12X H12X 0.9500 .
C6X C7X 1.440(16) .
C7X H7X 0.9500 .
O2L C5L 1.406(15) .
O2L H2L1 0.8400 .
C5L C4L 1.499(15) .
C5L C6L 1.548(16) .
C5L H5L 1.0000 .
C4L H4L1 0.9800 .
C4L H4L2 0.9800 .
C4L H4L3 0.9800 .
C6L H6L1 0.9800 .
C6L H6L2 0.9800 .
C6L H6L3 0.9800 .
C6M C5M 1.402(14) .
C6M H6M1 0.9800 .
C6M H6M2 0.9800 .
C6M H6M3 0.9800 .
C4M C5M 1.497(13) .
C4M H4M1 0.9800 .
C4M H4M2 0.9800 .
C4M H4M3 0.9800 .
O2M C5M 1.374(12) .
O2M H2M1 0.8400 .
C5M H5M 1.0000 .
C52D H52G 0.9800 .
C52D H52H 0.9800 .
C52D H52I 0.9800 .
C3N C2N 1.525(14) .
C3N H3N1 0.9800 .
C3N H3N2 0.9800 .
C3N H3N3 0.9800 .
C6N H6N1 0.9800 .
C6N H6N2 0.9800 .
C6N H6N3 0.9800 .
C4K C5K 1.44(2) .
C4K H4K1 0.9800 .
C4K H4K2 0.9800 .
C4K H4K3 0.9800 .
O2K C5K 1.38(2) .
O2K H2K1 0.8400 .
C6K C5K 1.48(2) .
C6K H6K1 0.9800 .
C6K H6K2 0.9800 .
C6K H6K3 0.9800 .
C2N H7 1.0000 .
C5K H5K 1.0000 .
C44D C45D 1.518(16) .
C44D C43 1.528(15) .
C44D H44E 0.9900 .
C44D H44F 0.9900 .
C46D C45D 1.50(2) .
C46D H46D 0.9800 .
C46D H46E 0.9800 .
C46D H46F 0.9800 .
C45D H45C 0.9900 .
C45D H45D 0.9900 .
C46B C45B 1.51(3) .
C46B H46G 0.9800 .
C46B H46H 0.9800 .
C46B H46I 0.9800 .
C45B H45E 0.9900 .
C45B H45F 0.9900 .
C43 H43E 0.9900 .
C43 H43F 0.9900 .
C47 H47E 0.9900 .
C47 H47F 0.9900 .
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
O2A C2A C3A O3A 2.4(6) . .
C1A C2A C3A O3A -179.8(4) . .
O2A C2A C3A C4A -175.8(4) . .
C1A C2A C3A C4A 1.9(6) . .
O12A C24A C23A O11A 1.0(6) . .
C25A C24A C23A O11A -179.7(4) . .
O12A C24A C23A C22A -177.0(4) . .
C25A C24A C23A C22A 2.3(6) . .
O11A C23A C22A O10A -5.4(6) . .
C24A C23A C22A O10A 172.7(4) . .
O11A C23A C22A C27A -179.2(4) . .
C24A C23A C22A C27A -1.1(6) . .
O2A C2A C1A O1A -4.2(6) . .
C3A C2A C1A O1A 177.9(4) . .
O2A C2A C1A C6A 176.5(4) . .
C3A C2A C1A C6A -1.4(6) . .
O11B C23B C22B C27B 178.5(4) . .
C24B C23B C22B C27B -1.5(7) . .
O11B C23B C22B O10B -0.7(6) . .
C24B C23B C22B O10B 179.4(4) . .
C2A C1A C6A C5A 0.3(6) . .
O1A C1A C6A C5A -178.9(3) . .
C2A C1A C6A C28A 178.1(4) . .
O1A C1A C6A C28A -1.2(5) . .
O3A C3A C4A C5A -179.5(4) . .
C2A C3A C4A C5A -1.4(6) . .
O3A C3A C4A C7A -0.6(6) . .
C2A C3A C4A C7A 177.5(4) . .
O7A C40 C16A O8A -3.8(6) . .
C20A C40 C16A O8A 176.5(4) . .
O7A C40 C16A C17A 178.2(4) . .
C20A C40 C16A C17A -1.4(6) . .
O11B C23B C24B O12B -1.6(6) . .
C22B C23B C24B O12B 178.4(4) . .
O11B C23B C24B C25B -177.9(4) . .
C22B C23B C24B C25B 2.0(7) . .
C23B C22B C27B C26B 1.0(6) . .
O10B C22B C27B C26B -179.9(4) . .
C23B C22B C27B C21B -179.1(4) . .
O10B C22B C27B C21B 0.0(6) . .
O4B C8B C9B O5B -1.4(6) . .
C13B C8B C9B O5B 178.6(4) . .
O4B C8B C9B C10B 178.2(4) . .
C13B C8B C9B C10B -1.7(7) . .
O5B C9B C10B O6B -1.6(6) . .
C8B C9B C10B O6B 178.7(4) . .
O5B C9B C10B C11B -178.2(4) . .
C8B C9B C10B C11B 2.1(7) . .
O10A C22A C27A C26A -173.2(4) . .
C23A C22A C27A C26A 0.7(6) . .
O10A C22A C27A C21A 9.1(6) . .
C23A C22A C27A C21A -177.0(4) . .
O5A C9A C8A O4A -4.2(6) . .
C10A C9A C8A O4A 172.4(4) . .
O5A C9A C8A C13A -178.9(4) . .
C10A C9A C8A C13A -2.2(7) . .
O6B C10B C11B C12B -178.4(4) . .
C9B C10B C11B C12B -2.1(6) . .
O6B C10B C11B C14B 2.3(6) . .
C9B C10B C11B C14B 178.7(4) . .
O7A C40 C20A C19A -178.9(4) . .
C16A C40 C20A C19A 0.7(6) . .
O7A C40 C20A C14A -1.7(6) . .
C16A C40 C20A C14A 177.9(4) . .
C22B C27B C21B C18B -96.0(5) . .
C26B C27B C21B C18B 83.9(5) . .
C22B C27B C21B C41B 135.0(4) . .
C26B C27B C21B C41B -45.0(6) . .
O5A C9A C10A O6A -0.1(6) . .
C8A C9A C10A O6A -176.6(4) . .
O5A C9A C10A C11A 179.7(4) . .
C8A C9A C10A C11A 3.3(7) . .
C13A C12A C11A C10A 2.5(6) . .
C13A C12A C11A C14A -177.4(4) . .
O6A C10A C11A C12A 176.5(4) . .
C9A C10A C11A C12A -3.3(6) . .
O6A C10A C11A C14A -3.6(6) . .
C9A C10A C11A C14A 176.5(4) . .
O8B C16B C17B O9B -0.6(6) . .
C15B C16B C17B O9B -179.6(4) . .
O8B C16B C17B C18B -178.3(4) . .
C15B C16B C17B C18B 2.7(7) . .
O12A C24A C25A C26A 176.3(4) . .
C23A C24A C25A C26A -2.9(6) . .
O12A C24A C25A C28A -3.6(6) . .
C23A C24A C25A C28A 177.2(4) . .
O2B C2B C1B O1B 0.7(7) . .
C3B C2B C1B O1B 178.6(4) . .
O2B C2B C1B C6B -178.4(4) . .
C3B C2B C1B C6B -0.6(7) . .
C19A C18A C17A O9A -179.7(4) . .
C21A C18A C17A O9A 0.2(6) . .
C19A C18A C17A C16A -1.3(6) . .
C21A C18A C17A C16A 178.6(4) . .
O8A C16A C17A O9A 2.4(6) . .
C40 C16A C17A O9A -179.8(4) . .
O8A C16A C17A C18A -176.1(4) . .
C40 C16A C17A C18A 1.7(6) . .
C5A C6A C28A C25A 99.5(4) . .
C1A C6A C28A C25A -78.0(5) . .
C5A C6A C28A C47A -26.8(6) . .
C1A C6A C28A C47A 155.7(4) . .
C26A C25A C28A C6A -72.3(5) . .
C24A C25A C28A C6A 107.5(4) . .
C26A C25A C28A C47A 56.0(5) . .
C24A C25A C28A C47A -124.2(4) . .
C11A C12A C13A C8A -1.5(6) . .
C11A C12A C13A C7A 177.1(4) . .
O4A C8A C13A C12A -173.4(4) . .
C9A C8A C13A C12A 1.4(6) . .
O4A C8A C13A C7A 8.0(6) . .
C9A C8A C13A C7A -177.2(4) . .
O1B C1B C6B C5B 179.8(4) . .
C2B C1B C6B C5B -1.1(7) . .
O1B C1B C6B C28B -1.0(6) . .
C2B C1B C6B C28B 178.2(4) . .
C15B C20B C14B C35B 143.5(4) . .
C19B C20B C14B C35B -37.7(6) . .
C15B C20B C14B C11B -87.4(5) . .
C19B C20B C14B C11B 91.3(5) . .
C12B C11B C14B C20B -83.5(5) . .
C10B C11B C14B C20B 95.8(5) . .
C12B C11B C14B C35B 46.0(5) . .
C10B C11B C14B C35B -134.7(4) . .
C24A C25A C26A C27A 2.6(6) . .
C28A C25A C26A C27A -177.6(4) . .
C22A C27A C26A C25A -1.5(6) . .
C21A C27A C26A C25A 176.3(4) . .
C29B C7B C4B C5B 34.5(6) . .
C13B C7B C4B C5B -92.6(5) . .
C29B C7B C4B C3B -144.3(4) . .
C13B C7B C4B C3B 88.6(5) . .
C40 C20A C19A C18A -0.3(6) . .
C14A C20A C19A C18A -177.4(4) . .
C17A C18A C19A C20A 0.6(6) . .
C21A C18A C19A C20A -179.3(4) . .
C19B C20B C15B O7B 179.7(4) . .
C14B C20B C15B O7B -1.5(6) . .
C19B C20B C15B C16B -0.2(6) . .
C14B C20B C15B C16B 178.6(4) . .
O8B C16B C15B O7B -0.1(6) . .
C17B C16B C15B O7B 178.9(4) . .
O8B C16B C15B C20B 179.8(4) . .
C17B C16B C15B C20B -1.2(7) . .
O2B C2B C3B O3B -1.5(7) . .
C1B C2B C3B O3B -179.3(4) . .
O2B C2B C3B C4B -179.8(4) . .
C1B C2B C3B C4B 2.5(7) . .
C5B C4B C3B O3B 179.2(4) . .
C7B C4B C3B O3B -1.9(7) . .
C5B C4B C3B C2B -2.6(6) . .
C7B C4B C3B C2B 176.3(4) . .
C17A C18A C21A C27A 77.2(5) . .
C19A C18A C21A C27A -103.0(5) . .
C17A C18A C21A C41A -156.3(4) . .
C19A C18A C21A C41A 23.6(6) . .
C26A C27A C21A C18A 74.5(5) . .
C22A C27A C21A C18A -107.9(4) . .
C26A C27A C21A C41A -53.7(5) . .
C22A C27A C21A C41A 124.0(4) . .
C22B C27B C26B C25B -1.0(7) . .
C21B C27B C26B C25B 179.0(4) . .
C27B C26B C25B C24B 1.6(7) . .
C27B C26B C25B C28B -177.9(4) . .
O12B C24B C25B C26B -178.1(4) . .
C23B C24B C25B C26B -2.1(6) . .
O12B C24B C25B C28B 1.4(7) . .
C23B C24B C25B C28B 177.4(4) . .
C5A C4A C7A C29A 23.8(5) . .
C3A C4A C7A C29A -155.1(4) . .
C5A C4A C7A C13A -102.9(4) . .
C3A C4A C7A C13A 78.2(5) . .
C12A C13A C7A C4A 74.0(5) . .
C8A C13A C7A C4A -107.4(4) . .
C12A C13A C7A C29A -54.2(5) . .
C8A C13A C7A C29A 124.4(4) . .
C3A C4A C5A C6A 0.4(6) . .
C7A C4A C5A C6A -178.5(4) . .
C1A C6A C5A C4A 0.1(6) . .
C28A C6A C5A C4A -177.4(4) . .
C15B C20B C19B C18B 0.1(7) . .
C14B C20B C19B C18B -178.6(4) . .
C10B C11B C12B C13B 1.6(6) . .
C14B C11B C12B C13B -179.1(4) . .
C4A C7A C29A C30A 168.9(4) . .
C13A C7A C29A C30A -64.4(5) . .
O4B C8B C13B C12B -178.8(4) . .
C9B C8B C13B C12B 1.2(6) . .
O4B C8B C13B C7B 1.5(6) . .
C9B C8B C13B C7B -178.5(4) . .
C11B C12B C13B C8B -1.2(6) . .
C11B C12B C13B C7B 178.6(4) . .
C4B C7B C13B C8B -96.4(5) . .
C29B C7B C13B C8B 135.6(4) . .
C4B C7B C13B C12B 83.9(5) . .
C29B C7B C13B C12B -44.1(5) . .
C4B C7B C29B C30B 167.8(4) . .
C13B C7B C29B C30B -65.2(5) . .
C40 C20A C14A C35A 156.9(4) . .
C19A C20A C14A C35A -26.0(6) . .
C40 C20A C14A C11A -76.7(5) . .
C19A C20A C14A C11A 100.3(5) . .
C12A C11A C14A C20A -73.3(5) . .
C10A C11A C14A C20A 106.9(4) . .
C12A C11A C14A C35A 54.8(5) . .
C10A C11A C14A C35A -125.0(4) . .
C5B C6B C28B C47B -42.0(9) . .
C1B C6B C28B C47B 138.8(8) . .
C5B C6B C28B C25B 89.8(5) . .
C1B C6B C28B C25B -89.4(5) . .
C5B C6B C28B C47 -35.1(9) . .
C1B C6B C28B C47 145.7(8) . .
C26B C25B C28B C47B 40.7(9) . .
C24B C25B C28B C47B -138.7(8) . .
C26B C25B C28B C6B -84.6(5) . .
C24B C25B C28B C6B 95.9(5) . .
C26B C25B C28B C47 46.8(9) . .
C24B C25B C28B C47 -132.6(8) . .
C20B C14B C35B C36B -164.5(4) . .
C11B C14B C35B C36B 67.9(5) . .
C18B C21B C41B C42B 165.4(4) . .
C27B C21B C41B C42B -67.1(5) . .
C20B C19B C18B C17B 1.3(6) . .
C20B C19B C18B C21B -178.9(4) . .
O9B C17B C18B C19B 179.8(4) . .
C16B C17B C18B C19B -2.7(6) . .
O9B C17B C18B C21B 0.0(6) . .
C16B C17B C18B C21B 177.5(4) . .
C41B C21B C18B C19B 34.4(6) . .
C27B C21B C18B C19B -93.3(5) . .
C41B C21B C18B C17B -145.8(4) . .
C27B C21B C18B C17B 86.5(5) . .
C3B C4B C5B C6B 0.9(6) . .
C7B C4B C5B C6B -177.9(4) . .
C1B C6B C5B C4B 0.9(6) . .
C28B C6B C5B C4B -178.3(4) . .
C18A C21A C41A C42A 168.6(4) . .
C27A C21A C41A C42A -64.9(5) . .
C21A C41A C42A C43A -178.8(4) . .
C20A C14A C35A C36A -171.0(4) . .
C11A C14A C35A C36A 63.5(5) . .
C7A C29A C30A C31A -179.0(4) . .
C7B C29B C30B C31B 177.5(5) . .
C41A C42A C43A C44A 178.2(5) . .
C14A C35A C36A C37A -179.1(5) . .
C6B C28B C47B C48B -167.9(9) . .
C25B C28B C47B C48B 65.5(12) . .
C47 C28B C47B C48B 39(5) . .
C29A C30A C31A C32A 175.3(6) . .
C49A C48A C47A C28A -179.3(4) . .
C6A C28A C47A C48A -169.4(4) . .
C25A C28A C47A C48A 64.9(5) . .
C47A C48A C49A C50A -179.4(5) . .
C14B C35B C36B C37B 175.7(5) . .
C21B C41B C42B C43B 177.5(9) . .
C21B C41B C42B C43 165.1(6) . .
C48A C49A C50A C51A 71.4(8) . .
C35A C36A C37A C38A 179.4(7) . .
C42A C43A C44A C45A 71.1(10) . .
C29B C30B C31B C32B 175.2(6) . .
C30A C31A C32A C33A -177.4(8) . .
C30B C31B C32B C33B 69.6(10) . .
C10E C5E C4E C3E -179.8(10) . .
C6E C5E C4E C3E -0.2(15) . .
C10E C5E C4E C13E -1.6(15) . .
C6E C5E C4E C13E 178.0(10) . .
C6E C7E C8E C9E 2.2(19) . .
C14E C9E C8E C7E 178.0(13) . .
C10E C9E C8E C7E -2.3(18) . .
C14E C9E C10E C11E -0.1(16) . .
C8E C9E C10E C11E -179.8(10) . .
C14E C9E C10E C5E -179.4(10) . .
C8E C9E C10E C5E 0.9(15) . .
C16E C11E C10E C9E 0.1(17) . .
C12E C11E C10E C9E -178.3(11) . .
C16E C11E C10E C5E 179.4(11) . .
C12E C11E C10E C5E 1.0(17) . .
C6E C5E C10E C9E 0.3(15) . .
C4E C5E C10E C9E 179.9(10) . .
C6E C5E C10E C11E -179.0(11) . .
C4E C5E C10E C11E 0.7(15) . .
C28B C47B C48B C49B 166.6(10) . .
C41B C42B C43B C44B -89.9(13) . .
C43 C42B C43B C44B -57.0(19) . .
C35B C36B C37B C38B -179.7(6) . .
C39B C38B C37B C36B 70.8(11) . .
C3E C4E C13E C12E 179.0(13) . .
C5E C4E C13E C12E 0.9(17) . .
C31A C32A C33A C34A -78.2(11) . .
C47B C48B C49B C50B -170.1(12) . .
C36A C37A C38A C39A -174.2(9) . .
C49A C50A C51A C52A -177.9(7) . .
C9F C10F C11F C12F -177.9(17) . .
C5F C10F C11F C12F 1(2) . .
C9F C10F C11F C16F 0(3) . .
C5F C10F C11F C16F 178.2(15) . .
C5E C4E C3E C2E -0.8(17) . .
C13E C4E C3E C2E -178.9(12) . .
C4E C13E C12E C11E 1(2) . .
C16E C11E C12E C13E 180.0(13) . .
C10E C11E C12E C13E -1.7(19) . .
C12F C11F C16F C15F 179.8(19) . .
C10F C11F C16F C15F 2(3) . .
C42B C43B C44B C45B -174.0(14) . .
C1F C6F C5F C4F -4(2) . .
C7F C6F C5F C4F -178.3(13) . .
C1F C6F C5F C10F -180.0(13) . .
C7F C6F C5F C10F 6(2) . .
C9F C10F C5F C6F -3.4(19) . .
C11F C10F C5F C6F 177.8(14) . .
C9F C10F C5F C4F -179.5(13) . .
C11F C10F C5F C4F 1.7(19) . .
C5F C6F C1F C2F 3(2) . .
C7F C6F C1F C2F 176.9(14) . .
C10E C5E C6E C7E -0.5(15) . .
C4E C5E C6E C7E 179.9(10) . .
C10E C5E C6E C1E 179.4(9) . .
C4E C5E C6E C1E -0.3(14) . .
C8E C7E C6E C5E -0.8(17) . .
C8E C7E C6E C1E 179.4(12) . .
C2E C1E C6E C5E 2.3(18) . .
C2E C1E C6E C7E -177.9(14) . .
C48B C49B C50B C51B -179.4(13) . .
C10E C11E C16E C15E 2.5(18) . .
C12E C11E C16E C15E -179.2(12) . .
C14E C15E C16E C11E -5.5(18) . .
C6F C1F C2F C3F -3(2) . .
C37A C38A C39A C40A -77.6(13) . .
C16E C15E C14E C9E 5.8(19) . .
C10E C9E C14E C15E -3.2(19) . .
C8E C9E C14E C15E 176.5(12) . .
C37B C38B C39B C40B -178.7(9) . .
C31B C32B C33B C34B 178.0(8) . .
C43A C44A C45A C46A -179.8(10) . .
C6E C1E C2E C3E -3(2) . .
C4E C3E C2E C1E 3(2) . .
C3G C4G C7G C8G -179.0(6) . 2_675
C5G C4G C7G C8G 0.5(9) . 2_675
C3G C4G C5G C6G -0.5(8) . .
C7G C4G C5G C6G -179.9(5) . .
C3G C4G C5G C5G 178.5(6) . 2_675
C7G C4G C5G C5G -1.0(9) . 2_675
C1G C6G C5G C4G -0.3(8) . .
C8G C6G C5G C4G 179.5(5) . .
C1G C6G C5G C5G -179.2(6) . 2_675
C8G C6G C5G C5G 0.5(9) . 2_675
C1G C6G C8G C7G 179.7(6) . 2_675
C5G C6G C8G C7G 0.0(9) . 2_675
C5G C4G C3G C2G 0.1(9) . .
C7G C4G C3G C2G 179.6(6) . .
C8G C6G C1G C2G -178.3(6) . .
C5G C6G C1G C2G 1.4(9) . .
C4G C3G C2G C1G 1.0(10) . .
C6G C1G C2G C3G -1.8(10) . .
C3H C4H C5H C6H -0.4(8) . .
C8H C4H C5H C6H -179.4(5) . .
C3H C4H C5H C5H 179.5(6) . 2_765
C8H C4H C5H C5H 0.5(9) . 2_765
C5H C5H C6H C1H -179.6(6) 2_765 .
C4H C5H C6H C1H 0.2(8) . .
C5H C5H C6H C7H 0.4(9) 2_765 .
C4H C5H C6H C7H -179.8(5) . .
C3H C4H C8H C7H -179.8(6) . 2_765
C5H C4H C8H C7H -0.9(8) . 2_765
C1H C6H C7H C8H -180.0(6) . 2_765
C5H C6H C7H C8H 0.0(8) . 2_765
C8H C4H C3H C2H 178.5(6) . .
C5H C4H C3H C2H -0.5(9) . .
C5H C6H C1H C2H 0.8(9) . .
C7H C6H C1H C2H -179.2(6) . .
C6H C1H C2H C3H -1.6(11) . .
C4H C3H C2H C1H 1.5(11) . .
C6F C5F C4F C13F 177.8(15) . .
C10F C5F C4F C13F -6(2) . .
C6F C5F C4F C3F 6(2) . .
C10F C5F C4F C3F -178.1(13) . .
C10F C11F C12F C13F 1(3) . .
C16F C11F C12F C13F -176.4(19) . .
C9F C8F C7F C6F 2(2) . .
C5F C6F C7F C8F -5(2) . .
C1F C6F C7F C8F -179.1(14) . .
C11F C16F C15F C14F -6(3) . .
C11F C12F C13F C4F -5(3) . .
C3F C4F C13F C12F 179.7(17) . .
C5F C4F C13F C12F 8(3) . .
C1F C2F C3F C4F 5(2) . .
C13F C4F C3F C2F -178.4(16) . .
C5F C4F C3F C2F -6(2) . .
C16F C15F C14F C9F 7(4) . .
C7F C8F C9F C10F 1(3) . .
C7F C8F C9F C14F 178.1(16) . .
C11F C10F C9F C8F 178.8(17) . .
C5F C10F C9F C8F 0(2) . .
C11F C10F C9F C14F 1(2) . .
C5F C10F C9F C14F -177.6(14) . .
C15F C14F C9F C8F 178(2) . .
C15F C14F C9F C10F -4(3) . .
C49B C50B C51B C52B -66.6(19) . .
C11Z C16Z C15Z C14Z -3(3) . .
C7Z C8Z C9Z C14Z 178.1(16) . .
C7Z C8Z C9Z C10Z -2(2) . .
C5Z C10Z C9Z C8Z 1(2) . .
C11Z C10Z C9Z C8Z 178.9(14) . .
C5Z C10Z C9Z C14Z -178.6(13) . .
C11Z C10Z C9Z C14Z -1(2) . .
C51D C50D C49D C48D 76(2) . .
C47 C48D C49D C50D 175.2(17) . .
C5Z C10Z C11Z C12Z -5(2) . .
C9Z C10Z C11Z C12Z 177.0(16) . .
C5Z C10Z C11Z C16Z -179.1(14) . .
C9Z C10Z C11Z C16Z 3(2) . .
C15Z C16Z C11Z C10Z -1(2) . .
C15Z C16Z C11Z C12Z -175.3(16) . .
C49D C50D C51D C52D 66(3) . .
C11Z C10Z C5Z C4Z 1(2) . .
C9Z C10Z C5Z C4Z 178.7(14) . .
C11Z C10Z C5Z C6Z -179.7(14) . .
C9Z C10Z C5Z C6Z -2(2) . .
C1Z C6Z C5Z C10Z 178.9(14) . .
C7Z C6Z C5Z C10Z 3(2) . .
C1Z C6Z C5Z C4Z -2(2) . .
C7Z C6Z C5Z C4Z -177.7(13) . .
C10Z C5Z C4Z C13Z 2(2) . .
C6Z C5Z C4Z C13Z -177.1(14) . .
C10Z C5Z C4Z C3Z -179.9(16) . .
C6Z C5Z C4Z C3Z 1(2) . .
C10Z C11Z C12Z C13Z 6(3) . .
C16Z C11Z C12Z C13Z -179.8(16) . .
C3Z C2Z C1Z C6Z 0(3) . .
C5Z C6Z C1Z C2Z 2(3) . .
C7Z C6Z C1Z C2Z 177.0(16) . .
C9Z C8Z C7Z C6Z 3(3) . .
C1Z C6Z C7Z C8Z -179.1(17) . .
C5Z C6Z C7Z C8Z -4(2) . .
C5Z C4Z C3Z C2Z 0(2) . .
C13Z C4Z C3Z C2Z 178.3(15) . .
C1Z C2Z C3Z C4Z -1(3) . .
C16Z C15Z C14Z C9Z 6(3) . .
C8Z C9Z C14Z C15Z 176.3(19) . .
C10Z C9Z C14Z C15Z -4(2) . .
C11Z C12Z C13Z C4Z -3(3) . .
C5Z C4Z C13Z C12Z -1(2) . .
C3Z C4Z C13Z C12Z -179.1(18) . .
C5Y C6Y C1Y C2Y 3(3) . .
C7Y C6Y C1Y C2Y 178.5(19) . .
C3Y C2Y C1Y C6Y -1(3) . .
C5Y C6Y C7Y C8Y -2(3) . .
C1Y C6Y C7Y C8Y -177.2(17) . .
C9Y C8Y C7Y C6Y -1(4) . .
C7Y C6Y C5Y C10Y 4(3) . .
C1Y C6Y C5Y C10Y 178.7(19) . .
C7Y C6Y C5Y C4Y 179(2) . .
C1Y C6Y C5Y C4Y -7(3) . .
C11Y C10Y C5Y C6Y -179(3) . .
C9Y C10Y C5Y C6Y -3(3) . .
C11Y C10Y C5Y C4Y 6(4) . .
C9Y C10Y C5Y C4Y -178.1(19) . .
C3Y C4Y C5Y C6Y 7(3) . .
C13Y C4Y C5Y C6Y -178(2) . .
C3Y C4Y C5Y C10Y -178.0(18) . .
C13Y C4Y C5Y C10Y -2(3) . .
C7Y C8Y C9Y C14Y 177(3) . .
C7Y C8Y C9Y C10Y 2(4) . .
C11Y C10Y C9Y C8Y 176(3) . .
C5Y C10Y C9Y C8Y 0(4) . .
C11Y C10Y C9Y C14Y 1(4) . .
C5Y C10Y C9Y C14Y -175(2) . .
C5Y C10Y C11Y C12Y -7(5) . .
C9Y C10Y C11Y C12Y 178(3) . .
C5Y C10Y C11Y C16Y 179(3) . .
C9Y C10Y C11Y C16Y 4(5) . .
C13Y C12Y C11Y C10Y 3(5) . .
C13Y C12Y C11Y C16Y 178(3) . .
C2I C1I C6I C7I 178.4(18) . .
C2I C1I C6I C5I 5(3) . .
C15I C14I C9I C8I 179.7(15) . .
C15I C14I C9I C10I 15.1(17) . .
C11I C10I C9I C8I 165.0(14) . .
C5I C10I C9I C8I 21.3(15) . .
C11I C10I C9I C14I -28.2(17) . .
C5I C10I C9I C14I -171.9(10) . .
C13I C4I C5I C10I -9(3) . .
C3I C4I C5I C10I 167.8(17) . .
C13I C4I C5I C6I -175.6(19) . .
C3I C4I C5I C6I 1(3) . .
C11I C10I C5I C4I 24(2) . .
C9I C10I C5I C4I 168.2(15) . .
C11I C10I C5I C6I -170.0(13) . .
C9I C10I C5I C6I -25.7(16) . .
C1I C6I C5I C4I -4(2) . .
C7I C6I C5I C4I -178.3(15) . .
C1I C6I C5I C10I -169.7(13) . .
C7I C6I C5I C10I 15.7(16) . .
C3I C4I C13I C12I -175.2(18) . .
C5I C4I C13I C12I 1(3) . .
C11I C12I C13I C4I -8(3) . .
C13I C4I C3I C2I 177(3) . .
C5I C4I C3I C2I 1(4) . .
C4I C3I C2I C1I 0(4) . .
C6I C1I C2I C3I -3(4) . .
C1Y C2Y C3Y C4Y 2(4) . .
C13Y C4Y C3Y C2Y -180(2) . .
C5Y C4Y C3Y C2Y -5(4) . .
C11Y C12Y C13Y C4Y 0(4) . .
C3Y C4Y C13Y C12Y 174(2) . .
C5Y C4Y C13Y C12Y -1(4) . .
C14I C9I C8I C7I -175.9(15) . .
C10I C9I C8I C7I -11(2) . .
C9I C8I C7I C6I 1(3) . .
C1I C6I C7I C8I -177.4(17) . .
C5I C6I C7I C8I -3(2) . .
C11I C16I C15I C14I 10(4) . .
C9I C14I C15I C16I -6(3) . .
C15I C16I C11I C10I -22(3) . .
C15I C16I C11I C12I -176(2) . .
C5I C10I C11I C16I 173.4(16) . .
C9I C10I C11I C16I 30(2) . .
C5I C10I C11I C12I -33(2) . .
C9I C10I C11I C12I -176.5(15) . .
C13I C12I C11I C16I 177.2(19) . .
C13I C12I C11I C10I 25(3) . .
C8Y C9Y C14Y C15Y -178(4) . .
C10Y C9Y C14Y C15Y -3(5) . .
C9Y C14Y C15Y C16Y 0(6) . .
C14Y C15Y C16Y C11Y 4(5) . .
C10Y C11Y C16Y C15Y -6(6) . .
C12Y C11Y C16Y C15Y 179(3) . .
C15X C16X C11X C12X -177(2) . .
C15X C16X C11X C10X 0(3) . .
C5X C10X C11X C12X -10(2) . .
C9X C10X C11X C12X -176.3(19) . .
C5X C10X C11X C16X 172.6(15) . .
C9X C10X C11X C16X 6(3) . .
C1X C2X C3X C4X 9(3) . .
C5X C4X C3X C2X -15(3) . .
C13X C4X C3X C2X 178(2) . .
C5X C4X C13X C12X 13(2) . .
C3X C4X C13X C12X -179.6(14) . .
C3X C2X C1X C6X -5(3) . .
C11X C16X C15X C14X 0(4) . .
C16X C15X C14X C9X -7(4) . .
C13X C4X C5X C10X -19(2) . .
C3X C4X C5X C10X 173.5(12) . .
C13X C4X C5X C6X -176.6(14) . .
C3X C4X C5X C6X 16(2) . .
C9X C10X C5X C4X -176.5(17) . .
C11X C10X C5X C4X 16.9(18) . .
C9X C10X C5X C6X -19(2) . .
C11X C10X C5X C6X 174.6(14) . .
C15X C14X C9X C10X 13(4) . .
C15X C14X C9X C8X 179(2) . .
C5X C10X C9X C14X -180(2) . .
C11X C10X C9X C14X -13(3) . .
C5X C10X C9X C8X 15(3) . .
C11X C10X C9X C8X -178.5(18) . .
C7X C8X C9X C14X -172(2) . .
C7X C8X C9X C10X -6(3) . .
C16X C11X C12X C13X -177.9(19) . .
C10X C11X C12X C13X 5(3) . .
C4X C13X C12X C11X -6(2) . .
C2X C1X C6X C7X -178.8(16) . .
C2X C1X C6X C5X 7(3) . .
C4X C5X C6X C1X -13(2) . .
C10X C5X C6X C1X -171.2(14) . .
C4X C5X C6X C7X 172.1(13) . .
C10X C5X C6X C7X 13.7(18) . .
C9X C8X C7X C6X 2(3) . .
C1X C6X C7X C8X 179.3(19) . .
C5X C6X C7X C8X -6(2) . .
C43 C44D C45D C46D -71.8(14) . .
C43B C44B C45B C46B 179.0(16) . .
C45D C44D C43 C42B 175.2(9) . .
C43B C42B C43 C44D 23.5(18) . .
C41B C42B C43 C44D 176.3(7) . .
C49D C48D C47 C28B -78.6(18) . .
C47B C28B C47 C48D -38(5) . .
C6B C28B C47 C48D -67.6(15) . .
C25B C28B C47 C48D 166.1(11) . .
