#------------------------------------------------------------------------------
#$Date: 2017-03-04 15:42:37 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193489 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/55/4125599.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_4125599
loop_
_publ_author_name
'Jie, Kecheng'
'Liu, Ming'
'Zhou, Yujuan'
'Little, Marc A.'
'Bonakala, Satyanarayana'
'Chong, Samantha Y.'
'Stephenson, Andrew'
'Chen, Linjiang'
'Huang, Feihe'
'Cooper, Andrew I.'
_publ_section_title
;
 Styrene Purification by Guest-Induced Restructuring of Pillar[6]arene.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2908
_journal_page_last               2911
_journal_paper_doi               10.1021/jacs.6b13300
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         '2(C55 H70 O10), 2.5(C8 H10)'
_chemical_formula_sum            'C130 H165 O20'
_chemical_formula_weight         2047.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-03-02
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.4750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5000(8)
_cell_length_b                   20.6046(12)
_cell_length_c                   43.205(3)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    240
_cell_measurement_theta_max      23.663
_cell_measurement_theta_min      2.193
_cell_volume                     11941.3(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      240
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            71695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        23.200
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         0.949
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0726 before and 0.0534 after correction.
The Ratio of minimum to maximum transmission is 0.7585.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_description       block
_exptl_crystal_F_000             4420
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.241
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1402
_refine_ls_number_reflns         17119
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1428P)²+7.3177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2383
_refine_ls_wR_factor_ref         0.2840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11208
_reflns_number_total             17119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b13300_si_003.cif
_cod_data_source_block           pillar5arene-et_ethylbenzene
_cod_depositor_comments          'Adding full bibliography for 4125599.cif.'
_cod_original_cell_volume        11941.2(12)
_cod_database_code               4125599
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C119-C125 = C133-C127
 1.51 with sigma of 0.01
 C62-C59
 1.51 with sigma of 0.01
 C63-C62
 1.54 with sigma of 0.01
 C48-C2BA = C49-C48
 1.54 with sigma of 0.01
 C126-C125 = C134-C133
 1.54 with sigma of 0.01
 C138-C136
 1.54 with sigma of 0.01
 C136-C135
 1.51 with sigma of 0.01
 C136-C137_$1 = C136-C135 = C135-C137 = C136_$1-C137
 1.39 with sigma of 0.01
 C138-C136
 1.49 with sigma of 0.01
 C138-C140
 1.54 with sigma of 0.015
 C140-C139_$1
 1.54 with sigma of 0.015
 C127-C134
 2.6 with sigma of 0.02
 C127-C134
 2.6 with sigma of 0.02
 C136-C140
 2.6 with sigma of 0.02
 C132-C133 \\sim C133-C128
 with sigma of 0.02
 C136-C139_$1 \\sim C139_$1-C135_$1
 with sigma of 0.02
3. Restrained planarity
 C132, C127, C128, C133, C131, C129, C130
 with sigma of 0.001
 C135_$1, C137_$1, C136, C135, C137, C136_$1, C139_$1, C138
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C136) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C137) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C59, C58, C60, C62, C57, C61, C63, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C119, C124, C120, C123, C121, C122
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C127, C132, C128, C131, C129, C130
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C139, C137, C135, C136
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C136, C135, C137
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: H48C(0.5) H48D(0.5) H48A(0.5) H48B(0.5) H137(0.75) C125(0.5)
 H12A(0.5) H12B(0.5) C127(0.5) C132(0.5) H132(0.5) C131(0.5) H131(0.5)
 C130(0.5) H130(0.5) C129(0.5) H129(0.5) C128(0.5) H128(0.5) H136(0.75)
 C2BA(0.5) H2BA(0.5) H2BB(0.5) H2BC(0.5) C49(0.5) H49A(0.5) H49B(0.5) H49C(0.5)
 C133(0.5) H13A(0.5) H13B(0.5) C134(0.5) H13C(0.5) H13D(0.5) H13E(0.5)
 C126(0.5) H12C(0.5) H12D(0.5) H12E(0.5) C119(0.5) C124(0.5) H124(0.5)
 C123(0.5) H123(0.5) C122(0.5) H122(0.5) C121(0.5) H121(0.5) C120(0.5)
 H120(0.5) C139(0.25) H13G(0.25) H13H(0.25) C138(0.25) H13I(0.25) H13J(0.25)
 C140(0.5) H14A(0.25) H14C(0.25) H14B(0.25) H13F(0.25) H14D(0.25) H14E(0.25)
 Fixed X: H14A(0.72203) H14C(0.63717) H14B(0.671141) H13F(0.7126)
 H14D(0.664381) H14E(0.59577)
 Fixed Y: H14A(0.48366) H14C(0.5246) H14B(0.54228) H13F(0.51585) H14D(0.46224)
 H14E(0.51466)
 Fixed Z: H14A(0.58215) H14C(0.59555) H14B(0.56266) H13F(0.59351)
 H14D(0.57021) H14E(0.58408)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C98(H98A,H98B), C8(H8A,H8B), C77(H77A,H77B), C91(H91A,H91B),
 C70(H70A,H70B), C84(H84A,H84B), C38(H38A,H38B), C22(H22A,H22B), C15(H15A,H15B),
  C29(H29A,H29B), C115(H11A,H11B), C101(H10A,H10B), C109(H10C,H10D), C54(H54A,
 H54B), C107(H10H,H10I), C117(H11F,H11G), C40(H40A,H40B), C46(H46A,H46B),
 C99(H99A,H99B), C111(H11H,H11I), C52(H52A,H52B), C105(H10M,H10N), C50(H50A,
 H50B), C42(H42A,H42B), C44(H44A,H44B), C36(H36A,H36B), C103(H10R,H10S),
 C113(H11S,H11T), C48(H48C,H48D), C48(H48A,H48B), C62(H62A,H62B), C125(H12A,
 H12B), C133(H13A,H13B), C139(H13G,H13H), C138(H13I,H13J)
7.b Me refined with riding coordinates:
 C134(H13C,H13D,H13E)
7.c Aromatic/amide H refined with riding coordinates:
 C66(H66), C76(H76), C6(H6), C69(H69), C3(H3), C80(H80), C10(H10), C97(H97),
 C13(H13), C73(H73), C20(H20), C94(H94), C27(H27), C87(H87), C24(H24), C34(H34),
  C83(H83), C31(H31), C90(H90), C17(H17), C58(H58), C57(H57), C56(H56),
 C61(H61), C60(H60), C137(H137), C135(H135), C132(H132), C131(H131), C130(H130),
  C129(H129), C128(H128), C136(H136), C124(H124), C123(H123), C122(H122),
 C121(H121), C120(H120)
7.d Fitted hexagon refined as free rotating group:
 C59(C58,C57,C56,C61,C60), C127(C132,C131,C130,C129,C128), C119(C124,C123,C122,
 C121,C120)
7.e Idealised Me refined as rotating group:
 C108(H10E,H10F,H10G), C110(H11C,H11D,H11E), C55(H55A,H55B,H55C), C39(H39A,
 H39B,H39C), C47(H47A,H47B,H47C), C102(H10J,H10K,H10L), C116(H11J,H11K,H11L),
 C112(H11M,H11N,H11O), C118(H11P,H11Q,H11R), C51(H51A,H51B,H51C), C41(H41A,H41B,
 H41C), C106(H10O,H10P,H10Q), C104(H10T,H10U,H10V), C53(H53A,H53B,H53C),
 C43(H43A,H43B,H43C), C100(H10W,H10X,H10Y), C37(H37A,H37B,H37C), C45(H45A,H45B,
 H45C), C63(H63A,H63B,H63C), C114(H11U,H11V,H11W), C2BA(H2BA,H2BB,H2BC),
 C49(H49A,H49B,H49C), C126(H12C,H12D,H12E)
;
_plat027_alert_3_a
;
Problem:  _diffrn_reflns_theta_full (too) Low ............ 23.20 Degree
Response: Due to disorder the single crystal was weakly diffracting and a 
suitable resolution limit of 0.85 ang. was applied during refinement. 
;
_plat413_alert_2_a
;
Problem:  Short Inter XH3 .. XHn H36A .. H49A .. 1.83 Ang.
Response: In the crystal structure the ethyl groups of EtP5 were disordered
and one -CH3 group was modelled over two positions. Due to disorder, 
and the limited resolution of the diffraction data, it was not possible to 
accurately determine H-atom positions. H-atoms were therefore placed in 
estimated positions are refined using the riding model. The estimated 
positions of disordered -CH2- group H-atom H36A and disordered -CH3 group 
H-atom H49A are unlikely to be correct resulting in this close intermolecular 
H-H contact.    THETM01_ALERT_3_B 
Problem: The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5555
Response: Due to disorder the single crystal was weakly diffracting and a 
suitable resolution limit of 0.85 ang. was applied during refinement.
;
_plat410_alert_2_b
;
Problem:  Short Intra H...H Contact H24 .. H48C .. 1.81 Ang.
Response: In the crystal structure the ethyl groups of EtP5 were disordered
and one -CH3 group was modelled over two positions. Due to disorder, 
and the limited resolution of the diffraction data, it was not possible to 
accurately determine H-atom positions. H-atoms were therefore placed in 
estimated positions are refined using the riding model. The estimated 
positions of disordered -CH2- group H-atom H48C is unlikely to be correct 
resulting in a close intramolecular H-H contact with aryl C-H H-atom H24.   
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O -0.04901(17) 0.86099(12) 0.62211(6) 0.0708(6) Uani 1 1 d . . . . .
O15 O 0.43792(17) 0.61167(12) 0.61122(6) 0.0739(7) Uani 1 1 d . . . . .
O18 O 1.05413(18) 0.61933(13) 0.63730(6) 0.0768(7) Uani 1 1 d . . . . .
O20 O 0.58027(19) 0.51314(12) 0.71753(6) 0.0758(7) Uani 1 1 d . . . . .
O19 O 0.75010(19) 0.71793(13) 0.68878(6) 0.0807(7) Uani 1 1 d . . . . .
O1 O 0.2400(2) 0.75823(13) 0.56286(6) 0.0858(8) Uani 1 1 d . . . . .
O13 O 0.9069(2) 0.52043(12) 0.53022(6) 0.0809(7) Uani 1 1 d . . . . .
O7 O 0.56503(19) 0.86843(13) 0.63280(8) 0.0924(8) Uani 1 1 d . . . . .
O2 O 0.4039(2) 0.96852(13) 0.52585(7) 0.0887(8) Uani 1 1 d . . . . .
O6 O 0.2883(2) 0.76315(14) 0.69072(7) 0.0905(8) Uani 1 1 d . . . . .
O14 O 0.7295(2) 0.71606(14) 0.56228(6) 0.0875(8) Uani 1 1 d . . . . .
O4 O -0.0824(2) 1.10443(13) 0.62908(7) 0.0878(8) Uani 1 1 d . . . . .
O10 O 0.1184(2) 0.96254(13) 0.72455(6) 0.0877(8) Uani 1 1 d . . . . .
O16 O 0.7610(2) 0.30217(14) 0.68696(6) 0.0925(8) Uani 1 1 d . . . . .
O3 O 0.2116(2) 1.16473(15) 0.56335(8) 0.0957(9) Uani 1 1 d . . . . .
O11 O 0.4206(2) 0.36905(13) 0.61597(7) 0.0925(8) Uani 1 1 d . . . . .
O12 O 0.7186(2) 0.31649(15) 0.55828(7) 0.0975(9) Uani 1 1 d . . . . .
O17 O 1.0545(2) 0.37086(14) 0.63092(7) 0.0981(9) Uani 1 1 d . . . . .
O8 O 0.5493(2) 1.10558(14) 0.63137(8) 0.0984(9) Uani 1 1 d . . . . .
O9 O 0.2708(2) 1.17706(17) 0.69151(8) 0.1095(10) Uani 1 1 d . . . . .
C7 C 0.0363(2) 0.83685(15) 0.63820(8) 0.0575(8) Uani 1 1 d . . . . .
C65 C 0.5167(2) 0.63803(15) 0.62992(8) 0.0598(8) Uani 1 1 d . . . . .
C75 C 0.9719(2) 0.64419(16) 0.61945(8) 0.0601(8) Uani 1 1 d . . . . .
C66 C 0.5871(2) 0.67865(15) 0.61893(8) 0.0607(8) Uani 1 1 d . . . . .
H66 H 0.5820 0.6884 0.5975 0.073 Uiso 1 1 calc R . . . .
C2 C 0.0517(2) 0.85174(15) 0.66980(8) 0.0572(8) Uani 1 1 d . . . . .
C76 C 0.9013(2) 0.68343(15) 0.63084(8) 0.0603(8) Uani 1 1 d . . . . .
H76 H 0.9086 0.6944 0.6521 0.072 Uiso 1 1 calc R . . . .
C64 C 0.5233(2) 0.62357(15) 0.66148(8) 0.0584(8) Uani 1 1 d . . . . .
C6 C 0.1042(2) 0.79776(15) 0.62498(8) 0.0595(8) Uani 1 1 d . . . . .
H6 H 0.0925 0.7874 0.6037 0.071 Uiso 1 1 calc R . . . .
C74 C 0.9629(2) 0.62768(16) 0.58801(8) 0.0614(9) Uani 1 1 d . . . . .
C1 C -0.0216(3) 0.89498(16) 0.68470(8) 0.0677(9) Uani 1 1 d . . . . .
H1A H -0.0895 0.8854 0.6753 0.081 Uiso 1 1 calc R . . . .
H1B H -0.0180 0.8848 0.7070 0.081 Uiso 1 1 calc R . . . .
C67 C 0.6644(2) 0.70514(15) 0.63860(8) 0.0583(8) Uani 1 1 d . . . . .
C71 C 0.8199(3) 0.70696(15) 0.61168(8) 0.0603(8) Uani 1 1 d . . . . .
C5 C 0.1885(2) 0.77369(15) 0.64246(8) 0.0591(8) Uani 1 1 d . . . . .
C4 C 0.2041(3) 0.78908(16) 0.67383(8) 0.0645(9) Uani 1 1 d . . . . .
C96 C 0.5430(3) 0.47622(17) 0.69213(8) 0.0647(9) Uani 1 1 d . . . . .
C9 C 0.3356(2) 0.77364(15) 0.61126(8) 0.0618(9) Uani 1 1 d . . . . .
C68 C 0.6711(3) 0.69078(16) 0.67015(8) 0.0626(9) Uani 1 1 d . . . . .
C92 C 0.5299(3) 0.37663(16) 0.66226(9) 0.0649(9) Uani 1 1 d . . . . .
C69 C 0.6006(3) 0.65052(16) 0.68123(8) 0.0638(9) Uani 1 1 d . . . . .
H69 H 0.6053 0.6413 0.7026 0.077 Uiso 1 1 calc R . . . .
C98 C 0.4486(3) 0.57793(16) 0.67375(9) 0.0682(9) Uani 1 1 d . . . . .
H98A H 0.3825 0.5859 0.6625 0.082 Uiso 1 1 calc R . . . .
H98B H 0.4450 0.5873 0.6958 0.082 Uiso 1 1 calc R . . . .
C72 C 0.8109(3) 0.69107(17) 0.58045(8) 0.0650(9) Uani 1 1 d . . . . .
C14 C 0.3220(3) 0.78670(16) 0.57964(9) 0.0661(9) Uani 1 1 d . . . . .
C8 C 0.2617(2) 0.73250(16) 0.62686(8) 0.0671(9) Uani 1 1 d . . . . .
H8A H 0.2248 0.7046 0.6112 0.080 Uiso 1 1 calc R . . . .
H8B H 0.2984 0.7044 0.6425 0.080 Uiso 1 1 calc R . . . .
C95 C 0.4755(2) 0.50682(16) 0.67022(8) 0.0616(9) Uani 1 1 d . . . . .
C3 C 0.1350(3) 0.82804(16) 0.68716(8) 0.0628(8) Uani 1 1 d . . . . .
H3 H 0.1462 0.8381 0.7085 0.075 Uiso 1 1 calc R . . . .
C79 C 0.9415(3) 0.48224(18) 0.55521(8) 0.0679(9) Uani 1 1 d . . . . .
C80 C 0.9128(3) 0.41782(18) 0.55840(8) 0.0693(9) Uani 1 1 d . . . . .
H80 H 0.8674 0.3990 0.5429 0.083 Uiso 1 1 calc R . . . .
C12 C 0.4690(3) 0.85491(17) 0.58433(10) 0.0716(10) Uani 1 1 d . . . . .
C88 C 0.6560(3) 0.30653(15) 0.63953(9) 0.0680(9) Uani 1 1 d . . . . .
C19 C 0.4454(3) 1.10073(17) 0.58427(10) 0.0707(10) Uani 1 1 d . . . . .
C77 C 1.0375(3) 0.58216(17) 0.57527(9) 0.0709(10) Uani 1 1 d . . . . .
H77A H 1.0420 0.5927 0.5534 0.085 Uiso 1 1 calc R . . . .
H77B H 1.1035 0.5889 0.5868 0.085 Uiso 1 1 calc R . . . .
C10 C 0.4163(3) 0.80078(16) 0.62912(9) 0.0679(9) Uani 1 1 d . . . . .
H10 H 0.4265 0.7917 0.6506 0.081 Uiso 1 1 calc R . . . .
C97 C 0.5699(3) 0.41151(16) 0.68811(8) 0.0664(9) Uani 1 1 d . . . . .
H97 H 0.6157 0.3914 0.7031 0.080 Uiso 1 1 calc R . . . .
C11 C 0.4829(3) 0.84107(17) 0.61612(10) 0.0702(10) Uani 1 1 d . . . . .
C32 C 0.0716(3) 0.99836(18) 0.70067(9) 0.0709(10) Uani 1 1 d . . . . .
C78 C 1.0081(3) 0.51127(17) 0.57787(9) 0.0653(9) Uani 1 1 d . . . . .
C33 C -0.0008(3) 0.96667(17) 0.68083(9) 0.0652(9) Uani 1 1 d . . . . .
C91 C 0.5656(3) 0.30769(16) 0.65716(9) 0.0734(10) Uani 1 1 d . . . . .
H91A H 0.5820 0.2865 0.6774 0.088 Uiso 1 1 calc R . . . .
H91B H 0.5116 0.2830 0.6455 0.088 Uiso 1 1 calc R . . . .
C85 C 0.8229(3) 0.30919(16) 0.60563(9) 0.0696(9) Uani 1 1 d . . . . .
C13 C 0.3886(3) 0.82671(16) 0.56628(9) 0.0717(10) Uani 1 1 d . . . . .
H13 H 0.3791 0.8348 0.5447 0.086 Uiso 1 1 calc R . . . .
C73 C 0.8822(3) 0.65194(16) 0.56889(8) 0.0654(9) Uani 1 1 d . . . . .
H73 H 0.8754 0.6417 0.5476 0.078 Uiso 1 1 calc R . . . .
C23 C 0.3218(3) 1.17055(16) 0.60948(11) 0.0738(10) Uani 1 1 d . . . . .
C70 C 0.7420(2) 0.74744(16) 0.62533(8) 0.0669(9) Uani 1 1 d . . . . .
H70A H 0.7088 0.7757 0.6091 0.080 Uiso 1 1 calc R . . . .
H70B H 0.7746 0.7751 0.6419 0.080 Uiso 1 1 calc R . . . .
C20 C 0.4096(3) 1.06739(17) 0.55730(10) 0.0748(10) Uani 1 1 d . . . . .
H20 H 0.3650 1.0883 0.5422 0.090 Uiso 1 1 calc R . . . .
C21 C 0.4383(3) 1.00351(18) 0.55207(10) 0.0755(10) Uani 1 1 d . . . . .
C94 C 0.4344(3) 0.47148(17) 0.64485(9) 0.0674(9) Uani 1 1 d . . . . .
H94 H 0.3881 0.4914 0.6299 0.081 Uiso 1 1 calc R . . . .
C81 C 0.9496(3) 0.38100(17) 0.58398(9) 0.0696(10) Uani 1 1 d . . . . .
C27 C 0.1454(3) 1.16814(17) 0.61366(11) 0.0766(11) Uani 1 1 d . . . . .
H27 H 0.0796 1.1666 0.6039 0.092 Uiso 1 1 calc R . . . .
C87 C 0.6454(3) 0.31001(16) 0.60727(9) 0.0724(10) Uani 1 1 d . . . . .
H87 H 0.5809 0.3113 0.5965 0.087 Uiso 1 1 calc R . . . .
C93 C 0.4605(3) 0.40633(17) 0.64082(9) 0.0698(9) Uani 1 1 d . . . . .
C28 C 0.2233(3) 1.16779(17) 0.59529(10) 0.0752(10) Uani 1 1 d . . . . .
C26 C 0.1609(3) 1.17069(16) 0.64579(11) 0.0740(10) Uani 1 1 d . . . . .
C24 C 0.3368(3) 1.17436(17) 0.64152(10) 0.0762(10) Uani 1 1 d . . . . .
H24 H 0.4023 1.1772 0.6515 0.091 Uiso 1 1 calc R . . . .
C84 C 0.9133(3) 0.31164(17) 0.58786(9) 0.0775(10) Uani 1 1 d . . . . .
H84A H 0.8965 0.2921 0.5673 0.093 Uiso 1 1 calc R . . . .
H84B H 0.9672 0.2860 0.5990 0.093 Uiso 1 1 calc R . . . .
C16 C 0.5054(3) 0.97228(18) 0.57389(10) 0.0740(10) Uani 1 1 d . . . . .
C30 C 0.0429(3) 1.09883(17) 0.67106(9) 0.0716(10) Uani 1 1 d . . . . .
C38 C -0.0643(3) 0.85107(18) 0.58930(9) 0.0746(10) Uani 1 1 d . . . . .
H38A H -0.0674 0.8045 0.5846 0.089 Uiso 1 1 calc R . . . .
H38B H -0.0093 0.8701 0.5794 0.089 Uiso 1 1 calc R . . . .
C34 C -0.0529(3) 1.00238(17) 0.65727(9) 0.0683(9) Uani 1 1 d . . . . .
H34 H -0.1035 0.9821 0.6440 0.082 Uiso 1 1 calc R . . . .
C83 C 1.0460(3) 0.47430(18) 0.60320(9) 0.0724(10) Uani 1 1 d . . . . .
H83 H 1.0914 0.4932 0.6187 0.087 Uiso 1 1 calc R . . . .
C18 C 0.5119(3) 1.06964(19) 0.60539(11) 0.0789(11) Uani 1 1 d . . . . .
C35 C -0.0323(3) 1.06797(18) 0.65278(9) 0.0719(10) Uani 1 1 d . . . . .
C25 C 0.2580(3) 1.17413(18) 0.65947(11) 0.0790(11) Uani 1 1 d . . . . .
C22 C 0.4085(3) 1.16937(17) 0.58990(10) 0.0795(11) Uani 1 1 d . . . . .
H22A H 0.4637 1.1948 0.6004 0.095 Uiso 1 1 calc R . . . .
H22B H 0.3878 1.1900 0.5698 0.095 Uiso 1 1 calc R . . . .
C82 C 1.0183(3) 0.40972(19) 0.60622(9) 0.0742(10) Uani 1 1 d . . . . .
C15 C 0.5365(3) 0.90182(17) 0.56988(10) 0.0835(12) Uani 1 1 d . . . . .
H15A H 0.5349 0.8922 0.5476 0.100 Uiso 1 1 calc R . . . .
H15B H 0.6051 0.8959 0.5795 0.100 Uiso 1 1 calc R . . . .
C31 C 0.0936(3) 1.06423(18) 0.69542(10) 0.0765(10) Uani 1 1 d . . . . .
H31 H 0.1437 1.0850 0.7087 0.092 Uiso 1 1 calc R . . . .
C86 C 0.7274(3) 0.31161(17) 0.59045(9) 0.0726(10) Uani 1 1 d . . . . .
C89 C 0.7520(3) 0.30328(17) 0.65473(9) 0.0716(10) Uani 1 1 d . . . . .
C29 C 0.0741(3) 1.16847(17) 0.66478(10) 0.0827(11) Uani 1 1 d . . . . .
H29A H 0.0175 1.1917 0.6536 0.099 Uiso 1 1 calc R . . . .
H29B H 0.0923 1.1907 0.6847 0.099 Uiso 1 1 calc R . . . .
C90 C 0.8334(3) 0.30466(17) 0.63771(9) 0.0735(10) Uani 1 1 d . . . . .
H90 H 0.8979 0.3024 0.6484 0.088 Uiso 1 1 calc R . . . .
C115 C 1.0665(3) 0.6333(2) 0.66964(9) 0.0805(11) Uani 1 1 d . . . . .
H11A H 1.0087 0.6177 0.6793 0.097 Uiso 1 1 calc R . . . .
H11B H 1.0724 0.6803 0.6730 0.097 Uiso 1 1 calc R . . . .
C17 C 0.5422(3) 1.00651(19) 0.60039(11) 0.0803(11) Uani 1 1 d . . . . .
H17 H 0.5885 0.9865 0.6153 0.096 Uiso 1 1 calc R . . . .
C101 C 0.4303(3) 0.6243(2) 0.57865(9) 0.0802(11) Uani 1 1 d . . . . .
H10A H 0.4896 0.6081 0.5700 0.096 Uiso 1 1 calc R . . . .
H10B H 0.4249 0.6711 0.5748 0.096 Uiso 1 1 calc R . . . .
C109 C 0.6375(3) 0.48216(19) 0.74272(9) 0.0818(11) Uani 1 1 d . . . . .
H10C H 0.6974 0.4628 0.7358 0.098 Uiso 1 1 calc R . . . .
H10D H 0.5985 0.4477 0.7512 0.098 Uiso 1 1 calc R . . . .
C108 C 0.8311(3) 0.5434(2) 0.47987(10) 0.0930(12) Uani 1 1 d . . . . .
H10E H 0.7969 0.5244 0.4611 0.140 Uiso 1 1 calc GR . . . .
H10F H 0.8927 0.5633 0.4752 0.140 Uiso 1 1 calc GR . . . .
H10G H 0.7888 0.5761 0.4878 0.140 Uiso 1 1 calc GR . . . .
C54 C -0.1794(4) 1.0835(2) 0.61672(11) 0.1021(14) Uani 1 1 d . . . . .
H54A H -0.2199 1.0746 0.6337 0.123 Uiso 1 1 calc R . . . .
H54B H -0.1748 1.0435 0.6047 0.123 Uiso 1 1 calc R . . . .
C110 C 0.6658(3) 0.5330(2) 0.76714(9) 0.0919(12) Uani 1 1 d . . . . .
H11C H 0.7066 0.5659 0.7587 0.138 Uiso 1 1 calc GR . . . .
H11D H 0.7031 0.5129 0.7851 0.138 Uiso 1 1 calc GR . . . .
H11E H 0.6059 0.5529 0.7733 0.138 Uiso 1 1 calc GR . . . .
C107 C 0.8539(3) 0.4916(2) 0.50387(9) 0.0842(11) Uani 1 1 d . . . . .
H10H H 0.7920 0.4722 0.5094 0.101 Uiso 1 1 calc R . . . .
H10I H 0.8941 0.4573 0.4957 0.101 Uiso 1 1 calc R . . . .
C117 C 0.7502(3) 0.7180(3) 0.72099(9) 0.1011(14) Uani 1 1 d . . . . .
H11F H 0.7519 0.6733 0.7288 0.121 Uiso 1 1 calc R . . . .
H11G H 0.6895 0.7389 0.7266 0.121 Uiso 1 1 calc R . . . .
C40 C 0.5769(3) 0.8607(2) 0.66551(13) 0.1006(14) Uani 1 1 d . . . . .
H40A H 0.5793 0.8144 0.6708 0.121 Uiso 1 1 calc R . . . .
H40B H 0.5204 0.8803 0.6744 0.121 Uiso 1 1 calc R . . . .
C55 C -0.2265(4) 1.1356(2) 0.59633(12) 0.1188(17) Uani 1 1 d . . . . .
H55A H -0.1860 1.1441 0.5796 0.178 Uiso 1 1 calc GR . . . .
H55B H -0.2316 1.1748 0.6085 0.178 Uiso 1 1 calc GR . . . .
H55C H -0.2925 1.1219 0.5876 0.178 Uiso 1 1 calc GR . . . .
C46 C 0.3432(4) 1.0008(2) 0.50177(11) 0.0973(13) Uani 1 1 d . . . . .
H46A H 0.3794 1.0374 0.4940 0.117 Uiso 1 1 calc R . . . .
H46B H 0.2828 1.0175 0.5097 0.117 Uiso 1 1 calc R . . . .
C59 C 0.1796(2) 0.97131(17) 0.58820(8) 0.1064(14) Uani 1 1 d D U . . .
C58 C 0.0948(3) 1.00561(16) 0.59383(8) 0.1214(17) Uani 1 1 d G U . . .
H58 H 0.0912 1.0250 0.6134 0.146 Uiso 1 1 calc R . . . .
C57 C 0.0153(2) 1.01130(16) 0.57056(11) 0.140(2) Uani 1 1 d G U . . .
H57 H -0.0420 1.0345 0.5744 0.168 Uiso 1 1 calc R . . . .
C56 C 0.0207(2) 0.98269(19) 0.54166(9) 0.1342(19) Uani 1 1 d G U . . .
H56 H -0.0331 0.9865 0.5259 0.161 Uiso 1 1 calc R . . . .
C61 C 0.1055(3) 0.94839(18) 0.53603(7) 0.1224(17) Uani 1 1 d G U . . .
H61 H 0.1091 0.9290 0.5165 0.147 Uiso 1 1 calc R . . . .
C60 C 0.1849(2) 0.94270(16) 0.55930(9) 0.1120(15) Uani 1 1 d G U . . .
H60 H 0.2423 0.9195 0.5555 0.134 Uiso 1 1 calc R . . . .
C99 C 0.7234(4) 0.7106(3) 0.53048(11) 0.1184(17) Uani 1 1 d . . . . .
H99A H 0.7180 0.6648 0.5243 0.142 Uiso 1 1 calc R . . . .
H99B H 0.7833 0.7288 0.5229 0.142 Uiso 1 1 calc R . . . .
C39 C -0.1604(3) 0.8830(2) 0.57730(10) 0.0961(13) Uani 1 1 d . . . . .
H39A H -0.1734 0.8760 0.5550 0.144 Uiso 1 1 calc GR . . . .
H39B H -0.1559 0.9292 0.5816 0.144 Uiso 1 1 calc GR . . . .
H39C H -0.2141 0.8644 0.5875 0.144 Uiso 1 1 calc GR . . . .
C47 C 0.3159(4) 0.9525(2) 0.47605(11) 0.1129(16) Uani 1 1 d . . . . .
H47A H 0.2764 0.9738 0.4589 0.169 Uiso 1 1 calc GR . . . .
H47B H 0.2776 0.9174 0.4838 0.169 Uiso 1 1 calc GR . . . .
H47C H 0.3762 0.9351 0.4689 0.169 Uiso 1 1 calc GR . . . .
C111 C 0.8504(4) 0.2793(3) 0.70373(11) 0.1065(15) Uani 1 1 d . . . . .
H11H H 0.8529 0.2938 0.7254 0.128 Uiso 1 1 calc R . . . .
H11I H 0.9072 0.2987 0.6949 0.128 Uiso 1 1 calc R . . . .
C52 C 0.1141(4) 1.1699(3) 0.54766(12) 0.1163(17) Uani 1 1 d . . . . .
H52A H 0.0864 1.2130 0.5511 0.140 Uiso 1 1 calc R . . . .
H52B H 0.0705 1.1372 0.5554 0.140 Uiso 1 1 calc R . . . .
C102 C 0.3393(3) 0.5904(2) 0.56378(11) 0.1097(15) Uani 1 1 d . . . . .
H10J H 0.3305 0.5999 0.5416 0.165 Uiso 1 1 calc GR . . . .
H10K H 0.2815 0.6053 0.5732 0.165 Uiso 1 1 calc GR . . . .
H10L H 0.3469 0.5440 0.5668 0.165 Uiso 1 1 calc GR . . . .
C105 C 0.6278(4) 0.3009(3) 0.54007(12) 0.1178(17) Uani 1 1 d . . . . .
H10M H 0.6294 0.3174 0.5189 0.141 Uiso 1 1 calc R . . . .
H10N H 0.5725 0.3222 0.5489 0.141 Uiso 1 1 calc R . . . .
C50 C 0.1725(4) 0.9945(2) 0.74962(11) 0.1090(15) Uani 1 1 d . . . . .
H50A H 0.1316 1.0284 0.7577 0.131 Uiso 1 1 calc R . . . .
H50B H 0.2322 1.0147 0.7429 0.131 Uiso 1 1 calc R . . . .
C116 C 1.1589(3) 0.6000(3) 0.68370(11) 0.1123(16) Uani 1 1 d . . . . .
H11J H 1.2149 0.6138 0.6731 0.168 Uiso 1 1 calc GR . . . .
H11K H 1.1505 0.5534 0.6815 0.168 Uiso 1 1 calc GR . . . .
H11L H 1.1713 0.6111 0.7056 0.168 Uiso 1 1 calc GR . . . .
C112 C 0.8604(4) 0.2081(3) 0.70325(13) 0.1283(19) Uani 1 1 d . . . . .
H11M H 0.8589 0.1933 0.6819 0.192 Uiso 1 1 calc GR . . . .
H11N H 0.8058 0.1885 0.7127 0.192 Uiso 1 1 calc GR . . . .
H11O H 0.9232 0.1956 0.7149 0.192 Uiso 1 1 calc GR . . . .
C42 C 0.2247(4) 0.7647(3) 0.53092(11) 0.1218(18) Uani 1 1 d . . . . .
H42A H 0.2825 0.7481 0.5215 0.146 Uiso 1 1 calc R . . . .
H42B H 0.2156 0.8105 0.5253 0.146 Uiso 1 1 calc R . . . .
C44 C 0.5790(5) 1.0732(3) 0.65923(14) 0.1285(19) Uani 1 1 d . . . . .
H44A H 0.6309 1.0414 0.6562 0.154 Uiso 1 1 calc R . . . .
H44B H 0.5223 1.0503 0.6664 0.154 Uiso 1 1 calc R . . . .
C118 C 0.8399(4) 0.7542(3) 0.73513(12) 0.1285(19) Uani 1 1 d . . . . .
H11P H 0.8333 0.7997 0.7296 0.193 Uiso 1 1 calc GR . . . .
H11Q H 0.8991 0.7365 0.7274 0.193 Uiso 1 1 calc GR . . . .
H11R H 0.8457 0.7498 0.7576 0.193 Uiso 1 1 calc GR . . . .
C51 C 0.2010(5) 0.9460(3) 0.77386(12) 0.135(2) Uani 1 1 d . . . . .
H51A H 0.2491 0.9162 0.7667 0.202 Uiso 1 1 calc GR . . . .
H51B H 0.1424 0.9222 0.7783 0.202 Uiso 1 1 calc GR . . . .
H51C H 0.2304 0.9677 0.7926 0.202 Uiso 1 1 calc GR . . . .
C41 C 0.6718(4) 0.8929(3) 0.67852(15) 0.134(2) Uani 1 1 d . . . . .
H41A H 0.7272 0.8738 0.6693 0.201 Uiso 1 1 calc GR . . . .
H41B H 0.6816 0.8869 0.7009 0.201 Uiso 1 1 calc GR . . . .
H41C H 0.6681 0.9389 0.6738 0.201 Uiso 1 1 calc GR . . . .
C36 C 0.3216(4) 0.7868(4) 0.71871(14) 0.172(3) Uani 1 1 d . . . . .
H36A H 0.2698 0.7830 0.7328 0.206 Uiso 1 1 calc R . . . .
H36B H 0.3384 0.8329 0.7170 0.206 Uiso 1 1 calc R . . . .
C106 C 0.6104(4) 0.2275(3) 0.53898(14) 0.141(2) Uani 1 1 d . . . . .
H10O H 0.5484 0.2182 0.5262 0.211 Uiso 1 1 calc GR . . . .
H10P H 0.6068 0.2114 0.5599 0.211 Uiso 1 1 calc GR . . . .
H10Q H 0.6651 0.2065 0.5302 0.211 Uiso 1 1 calc GR . . . .
C103 C 0.3431(5) 0.3917(3) 0.59574(14) 0.148(2) Uani 1 1 d . . . . .
H10R H 0.3664 0.4267 0.5830 0.178 Uiso 1 1 calc R . . . .
H10S H 0.2909 0.4091 0.6074 0.178 Uiso 1 1 calc R . . . .
C104 C 0.3017(6) 0.3374(3) 0.57511(15) 0.182(3) Uani 1 1 d . . . . .
H10T H 0.2435 0.3526 0.5619 0.273 Uiso 1 1 calc GR . . . .
H10U H 0.2829 0.3017 0.5878 0.273 Uiso 1 1 calc GR . . . .
H10V H 0.3518 0.3229 0.5623 0.273 Uiso 1 1 calc GR . . . .
C53 C 0.1214(5) 1.1597(4) 0.51411(16) 0.175(3) Uani 1 1 d . . . . .
H53A H 0.0550 1.1585 0.5029 0.263 Uiso 1 1 calc GR . . . .
H53B H 0.1551 1.1189 0.5112 0.263 Uiso 1 1 calc GR . . . .
H53C H 0.1590 1.1950 0.5062 0.263 Uiso 1 1 calc GR . . . .
C43 C 0.1327(5) 0.7266(3) 0.51921(13) 0.153(2) Uani 1 1 d . . . . .
H43A H 0.1187 0.7321 0.4968 0.229 Uiso 1 1 calc GR . . . .
H43B H 0.0765 0.7421 0.5293 0.229 Uiso 1 1 calc GR . . . .
H43C H 0.1436 0.6809 0.5240 0.229 Uiso 1 1 calc GR . . . .
C113 C 1.1248(5) 0.3952(3) 0.65369(14) 0.153(3) Uani 1 1 d . . . . .
H11S H 1.0957 0.4295 0.6655 0.183 Uiso 1 1 calc R . . . .
H11T H 1.1816 0.4133 0.6443 0.183 Uiso 1 1 calc R . . . .
C100 C 0.6326(5) 0.7471(4) 0.51677(13) 0.160(3) Uani 1 1 d . . . . .
H10W H 0.6255 0.7428 0.4943 0.241 Uiso 1 1 calc GR . . . .
H10X H 0.6397 0.7926 0.5223 0.241 Uiso 1 1 calc GR . . . .
H10Y H 0.5740 0.7295 0.5248 0.241 Uiso 1 1 calc GR . . . .
C37 C 0.4132(5) 0.7489(4) 0.73155(14) 0.190(4) Uani 1 1 d . . . . .
H37A H 0.4684 0.7600 0.7200 0.286 Uiso 1 1 calc GR . . . .
H37B H 0.3995 0.7028 0.7295 0.286 Uiso 1 1 calc GR . . . .
H37C H 0.4303 0.7597 0.7534 0.286 Uiso 1 1 calc GR . . . .
C48 C 0.3616(5) 1.1958(5) 0.70689(17) 0.179(3) Uani 1 1 d D . . . .
H48C H 0.4131 1.1839 0.6936 0.215 Uiso 0.5 1 calc R . P A 2
H48D H 0.3734 1.1696 0.7259 0.215 Uiso 0.5 1 calc R . P A 2
H48A H 0.3820 1.2372 0.6983 0.215 Uiso 0.5 1 calc R . P B 1
H48B H 0.4123 1.1632 0.7036 0.215 Uiso 0.5 1 calc R . P B 1
C45 C 0.6176(5) 1.1218(3) 0.68222(16) 0.162(3) Uani 1 1 d . . . . .
H45A H 0.6760 1.1424 0.6754 0.242 Uiso 1 1 calc GR . . . .
H45B H 0.6355 1.1009 0.7022 0.242 Uiso 1 1 calc GR . . . .
H45C H 0.5667 1.1543 0.6843 0.242 Uiso 1 1 calc GR . . . .
C137 C 0.4198(7) 0.4722(4) 0.4792(2) 0.199(3) Uani 1 1 d D U . . .
H137 H 0.3675 0.4534 0.4660 0.239 Uiso 0.75 1 calc R . P C 1
C62 C 0.2705(5) 0.9642(4) 0.61168(15) 0.170(3) Uani 1 1 d D U . . .
H62A H 0.2989 0.9212 0.6089 0.204 Uiso 1 1 calc R . . . .
H62B H 0.3198 0.9962 0.6065 0.204 Uiso 1 1 calc R . . . .
C125 C 0.8392(16) 0.5320(12) 0.6919(4) 0.232(11) Uiso 0.5 1 d D . P D 1
H12A H 0.8443 0.5792 0.6897 0.279 Uiso 0.5 1 calc R . P D 1
H12B H 0.7710 0.5233 0.6965 0.279 Uiso 0.5 1 calc R . P D 1
C63 C 0.2587(6) 0.9716(4) 0.64391(15) 0.191(3) Uani 1 1 d D U . . .
H63A H 0.2327 1.0145 0.6475 0.286 Uiso 1 1 calc GR . . . .
H63B H 0.3228 0.9662 0.6562 0.286 Uiso 1 1 calc GR . . . .
H63C H 0.2126 0.9390 0.6499 0.286 Uiso 1 1 calc GR . . . .
C114 C 1.1579(7) 0.3388(3) 0.67467(19) 0.243(5) Uani 1 1 d . . . . .
H11U H 1.1961 0.3086 0.6635 0.364 Uiso 1 1 calc GR . . . .
H11V H 1.0998 0.3170 0.6810 0.364 Uiso 1 1 calc GR . . . .
H11W H 1.1990 0.3547 0.6930 0.364 Uiso 1 1 calc GR . . . .
C135 C 0.4506(6) 0.4485(5) 0.5075(2) 0.223(4) Uani 1 1 d D U . . .
H135 H 0.4170 0.4116 0.5137 0.268 Uiso 1 1 calc R . . . .
C127 C 0.8285(6) 0.5067(4) 0.6749(2) 0.149(4) Uani 0.5 1 d D U P E 2
C132 C 0.8934(8) 0.4544(4) 0.6800(2) 0.218(8) Uani 0.5 1 d DG U P E 2
H132 H 0.8928 0.4211 0.6651 0.262 Uiso 0.5 1 calc R . P E 2
C131 C 0.9593(8) 0.4515(4) 0.7071(3) 0.186(6) Uani 0.5 1 d G U P E 2
H131 H 1.0032 0.4162 0.7106 0.223 Uiso 0.5 1 calc R . P E 2
C130 C 0.9602(7) 0.5007(5) 0.7291(2) 0.184(6) Uani 0.5 1 d G U P E 2
H130 H 1.0048 0.4987 0.7474 0.220 Uiso 0.5 1 calc R . P E 2
C129 C 0.8953(7) 0.5530(4) 0.7240(2) 0.143(4) Uani 0.5 1 d G U P E 2
H129 H 0.8959 0.5863 0.7389 0.172 Uiso 0.5 1 calc R . P E 2
C128 C 0.8294(6) 0.5559(4) 0.6969(2) 0.143(4) Uani 0.5 1 d DG U P E 2
H128 H 0.7855 0.5912 0.6934 0.171 Uiso 0.5 1 calc R . P E 2
C136 C 0.5284(6) 0.4731(4) 0.5291(2) 0.228(4) Uani 1 1 d D U . . .
H136 H 0.5447 0.4531 0.5486 0.273 Uiso 0.75 1 calc R . P F 2
C2BA C 0.3784(13) 1.2645(7) 0.7161(6) 0.234(10) Uani 0.5 1 d D . P G 2
H2BA H 0.3743 1.2914 0.6975 0.350 Uiso 0.5 1 calc GR . P G 2
H2BB H 0.4439 1.2690 0.7276 0.350 Uiso 0.5 1 calc GR . P G 2
H2BC H 0.3279 1.2781 0.7290 0.350 Uiso 0.5 1 calc GR . P G 2
C49 C 0.3548(10) 1.2032(11) 0.7406(2) 0.195(8) Uani 0.5 1 d D . P G 1
H49A H 0.2945 1.2268 0.7436 0.293 Uiso 0.5 1 calc GR . P G 1
H49B H 0.4124 1.2269 0.7501 0.293 Uiso 0.5 1 calc GR . P G 1
H49C H 0.3530 1.1606 0.7501 0.293 Uiso 0.5 1 calc GR . P G 1
C133 C 0.7546(10) 0.5157(8) 0.6470(3) 0.281(13) Uiso 0.5 1 d D . P . .
H13A H 0.6975 0.4890 0.6512 0.337 Uiso 0.5 1 calc R . P E .
H13B H 0.7326 0.5608 0.6484 0.337 Uiso 0.5 1 calc R . P E .
C134 C 0.763(2) 0.5056(17) 0.6135(3) 0.383(18) Uiso 0.5 1 d D . P E 2
H13C H 0.6995 0.5162 0.6015 0.575 Uiso 0.5 1 calc R . P E 2
H13D H 0.8146 0.5334 0.6071 0.575 Uiso 0.5 1 calc R . P E 2
H13E H 0.7790 0.4606 0.6099 0.575 Uiso 0.5 1 calc R . P E 2
C126 C 0.846(2) 0.5038(13) 0.6592(5) 0.297(14) Uiso 0.5 1 d D . P D 1
H12C H 0.8047 0.5291 0.6438 0.446 Uiso 0.5 1 calc GR . P D 1
H12D H 0.8235 0.4591 0.6585 0.446 Uiso 0.5 1 calc GR . P D 1
H12E H 0.9149 0.5054 0.6546 0.446 Uiso 0.5 1 calc GR . P D 1
C119 C 0.9055(7) 0.5150(6) 0.7211(2) 0.159(4) Uani 0.5 1 d D U P D 1
C124 C 0.9165(8) 0.4480(6) 0.7232(3) 0.180(5) Uani 0.5 1 d G U P D 1
H124 H 0.8764 0.4210 0.7094 0.216 Uiso 0.5 1 calc R . P D 1
C123 C 0.9868(10) 0.4211(4) 0.7455(3) 0.243(9) Uani 0.5 1 d G U P D 1
H123 H 0.9943 0.3758 0.7468 0.291 Uiso 0.5 1 calc R . P D 1
C122 C 1.0461(8) 0.4611(6) 0.7658(2) 0.203(6) Uani 0.5 1 d G U P D 1
H122 H 1.0937 0.4429 0.7809 0.243 Uiso 0.5 1 calc R . P D 1
C121 C 1.0351(8) 0.5281(6) 0.7638(3) 0.196(5) Uani 0.5 1 d G U P D 1
H121 H 1.0753 0.5552 0.7775 0.236 Uiso 0.5 1 calc R . P D 1
C120 C 0.9649(9) 0.5551(4) 0.7414(3) 0.187(5) Uani 0.5 1 d G U P D 1
H120 H 0.9574 0.6004 0.7401 0.224 Uiso 0.5 1 calc R . P D 1
C139 C 0.329(2) 0.4459(12) 0.4522(7) 0.259(19) Uiso 0.25 1 d D U P H 2
H13G H 0.3390 0.4005 0.4467 0.310 Uiso 0.25 1 calc R . P H 2
H13H H 0.2630 0.4503 0.4597 0.310 Uiso 0.25 1 calc R . P H 2
C138 C 0.5831(15) 0.4621(11) 0.5613(3) 0.26(2) Uiso 0.25 1 d D . P I 1
H13I H 0.5320 0.4586 0.5756 0.315 Uiso 0.25 1 calc R . P I 1
H13J H 0.6146 0.4193 0.5609 0.315 Uiso 0.25 1 calc R . P I 1
C140 C 0.6616(16) 0.5078(11) 0.5764(4) 0.254(9) Uiso 0.5 1 d D . P . .
H14A H 0.7220 0.4837 0.5821 0.381 Uiso 0.25 1 d R . P J 1
H14C H 0.6372 0.5246 0.5955 0.381 Uiso 0.25 1 d R . P K 1
H14B H 0.6711 0.5423 0.5627 0.381 Uiso 0.25 1 d R . P L 1
H13F H 0.7126 0.5159 0.5935 0.381 Uiso 0.25 1 d R . P M 2
H14D H 0.6644 0.4622 0.5702 0.381 Uiso 0.25 1 d R . P N 2
H14E H 0.5958 0.5147 0.5841 0.381 Uiso 0.25 1 d R . P O 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
C7 O5 C38 118.2(3) . .
C65 O15 C101 118.4(3) . .
C75 O18 C115 118.3(3) . .
C96 O20 C109 118.7(3) . .
C68 O19 C117 119.8(3) . .
C42 O1 C14 120.3(3) . .
C79 O13 C107 119.4(3) . .
C11 O7 C40 118.2(3) . .
C21 O2 C46 118.1(3) . .
C36 O6 C4 120.6(3) . .
C99 O14 C72 119.6(3) . .
C35 O4 C54 117.7(3) . .
C32 O10 C50 119.2(3) . .
C89 O16 C111 119.6(3) . .
C28 O3 C52 118.3(4) . .
C103 O11 C93 120.7(3) . .
C86 O12 C105 120.8(4) . .
C82 O17 C113 119.7(4) . .
C18 O8 C44 119.0(4) . .
C25 O9 C48 120.0(5) . .
O5 C7 C2 116.2(3) . .
O5 C7 C6 123.8(3) . .
C6 C7 C2 119.9(3) . .
O15 C65 C66 123.5(3) . .
O15 C65 C64 116.9(3) . .
C64 C65 C66 119.6(3) . .
O18 C75 C76 124.3(3) . .
O18 C75 C74 115.6(3) . .
C76 C75 C74 120.2(3) . .
C65 C66 H66 119.1 . .
C67 C66 C65 121.7(3) . .
C67 C66 H66 119.1 . .
C7 C2 C1 120.7(3) . .
C3 C2 C7 118.7(3) . .
C3 C2 C1 120.6(3) . .
C75 C76 H76 119.2 . .
C75 C76 C71 121.6(3) . .
C71 C76 H76 119.2 . .
C65 C64 C98 120.3(3) . .
C69 C64 C65 118.6(3) . .
C69 C64 C98 121.1(3) . .
C7 C6 H6 119.2 . .
C5 C6 C7 121.5(3) . .
C5 C6 H6 119.2 . .
C75 C74 C77 121.0(3) . .
C73 C74 C75 118.0(3) . .
C73 C74 C77 121.0(3) . .
C2 C1 H1A 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
C33 C1 C2 112.7(3) . .
C33 C1 H1A 109.1 . .
C33 C1 H1B 109.1 . .
C66 C67 C68 118.8(3) . .
C66 C67 C70 119.9(3) . .
C68 C67 C70 121.3(3) . .
C76 C71 C70 119.9(3) . .
C72 C71 C76 118.5(3) . .
C72 C71 C70 121.5(3) . .
C6 C5 C8 119.6(3) . .
C4 C5 C6 118.4(3) . .
C4 C5 C8 121.9(3) . .
O6 C4 C3 123.2(3) . .
C5 C4 O6 116.9(3) . .
C5 C4 C3 119.9(3) . .
O20 C96 C95 116.3(3) . .
O20 C96 C97 123.2(3) . .
C95 C96 C97 120.5(3) . .
C14 C9 C8 121.7(3) . .
C10 C9 C14 118.7(3) . .
C10 C9 C8 119.5(3) . .
O19 C68 C67 116.6(3) . .
O19 C68 C69 123.8(3) . .
C69 C68 C67 119.6(3) . .
C97 C92 C91 119.9(3) . .
C93 C92 C97 118.9(3) . .
C93 C92 C91 121.1(3) . .
C64 C69 C68 121.7(3) . .
C64 C69 H69 119.2 . .
C68 C69 H69 119.2 . .
C64 C98 H98A 109.0 . .
C64 C98 H98B 109.0 . .
C64 C98 C95 112.7(3) . .
H98A C98 H98B 107.8 . .
C95 C98 H98A 109.0 . .
C95 C98 H98B 109.0 . .
O14 C72 C71 116.5(3) . .
O14 C72 C73 123.5(3) . .
C71 C72 C73 120.0(3) . .
O1 C14 C9 116.4(3) . .
O1 C14 C13 123.3(3) . .
C9 C14 C13 120.3(4) . .
C5 C8 C9 112.1(3) . .
C5 C8 H8A 109.2 . .
C5 C8 H8B 109.2 . .
C9 C8 H8A 109.2 . .
C9 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C96 C95 C98 120.9(3) . .
C94 C95 C96 118.4(3) . .
C94 C95 C98 120.6(3) . .
C2 C3 C4 121.5(3) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
O13 C79 C80 123.3(4) . .
O13 C79 C78 116.3(3) . .
C78 C79 C80 120.4(4) . .
C79 C80 H80 119.3 . .
C81 C80 C79 121.4(4) . .
C81 C80 H80 119.3 . .
C11 C12 C15 121.2(4) . .
C13 C12 C11 118.4(3) . .
C13 C12 C15 120.3(4) . .
C87 C88 C91 120.5(3) . .
C89 C88 C91 121.8(3) . .
C89 C88 C87 117.6(3) . .
C20 C19 C22 120.1(4) . .
C18 C19 C20 117.9(4) . .
C18 C19 C22 122.0(4) . .
C74 C77 H77A 109.2 . .
C74 C77 H77B 109.2 . .
H77A C77 H77B 107.9 . .
C78 C77 C74 112.1(3) . .
C78 C77 H77A 109.2 . .
C78 C77 H77B 109.2 . .
C9 C10 H10 119.2 . .
C9 C10 C11 121.5(4) . .
C11 C10 H10 119.2 . .
C96 C97 H97 119.6 . .
C92 C97 C96 120.8(3) . .
C92 C97 H97 119.6 . .
O7 C11 C12 116.3(3) . .
O7 C11 C10 123.7(4) . .
C10 C11 C12 120.0(4) . .
O10 C32 C33 116.5(3) . .
O10 C32 C31 123.6(4) . .
C33 C32 C31 119.9(4) . .
C79 C78 C77 121.0(3) . .
C83 C78 C79 118.2(3) . .
C83 C78 C77 120.7(3) . .
C32 C33 C1 121.1(3) . .
C34 C33 C1 121.0(3) . .
C34 C33 C32 117.9(3) . .
C92 C91 H91A 109.2 . .
C92 C91 H91B 109.2 . .
C88 C91 C92 112.0(3) . .
C88 C91 H91A 109.2 . .
C88 C91 H91B 109.2 . .
H91A C91 H91B 107.9 . .
C86 C85 C84 121.4(4) . .
C90 C85 C84 120.9(4) . .
C90 C85 C86 117.6(4) . .
C14 C13 H13 119.5 . .
C12 C13 C14 121.0(4) . .
C12 C13 H13 119.5 . .
C74 C73 C72 121.7(3) . .
C74 C73 H73 119.2 . .
C72 C73 H73 119.2 . .
C28 C23 C22 120.6(4) . .
C24 C23 C28 117.9(4) . .
C24 C23 C22 121.6(4) . .
C67 C70 H70A 109.3 . .
C67 C70 H70B 109.3 . .
C71 C70 C67 111.7(3) . .
C71 C70 H70A 109.3 . .
C71 C70 H70B 109.3 . .
H70A C70 H70B 107.9 . .
C19 C20 H20 119.2 . .
C19 C20 C21 121.6(4) . .
C21 C20 H20 119.2 . .
O2 C21 C20 123.5(4) . .
O2 C21 C16 116.7(3) . .
C16 C21 C20 119.9(4) . .
C95 C94 H94 119.3 . .
C95 C94 C93 121.3(3) . .
C93 C94 H94 119.3 . .
C80 C81 C84 120.6(4) . .
C80 C81 C82 118.0(4) . .
C82 C81 C84 121.3(4) . .
C28 C27 H27 118.8 . .
C26 C27 H27 118.8 . .
C26 C27 C28 122.4(4) . .
C88 C87 H87 119.1 . .
C88 C87 C86 121.8(4) . .
C86 C87 H87 119.1 . .
O11 C93 C92 116.7(3) . .
O11 C93 C94 123.2(3) . .
C92 C93 C94 120.0(4) . .
O3 C28 C23 116.0(4) . .
O3 C28 C27 124.5(4) . .
C27 C28 C23 119.5(4) . .
C27 C26 C29 120.4(4) . .
C25 C26 C27 117.6(4) . .
C25 C26 C29 122.0(4) . .
C23 C24 H24 119.1 . .
C23 C24 C25 121.7(4) . .
C25 C24 H24 119.1 . .
C85 C84 C81 112.0(3) . .
C85 C84 H84A 109.2 . .
C85 C84 H84B 109.2 . .
C81 C84 H84A 109.2 . .
C81 C84 H84B 109.2 . .
H84A C84 H84B 107.9 . .
C21 C16 C15 122.0(4) . .
C17 C16 C21 118.0(4) . .
C17 C16 C15 120.0(4) . .
C35 C30 C31 118.0(3) . .
C35 C30 C29 122.3(4) . .
C31 C30 C29 119.7(4) . .
O5 C38 H38A 110.1 . .
O5 C38 H38B 110.1 . .
O5 C38 C39 107.8(3) . .
H38A C38 H38B 108.5 . .
C39 C38 H38A 110.1 . .
C39 C38 H38B 110.1 . .
C33 C34 H34 119.2 . .
C33 C34 C35 121.6(4) . .
C35 C34 H34 119.2 . .
C78 C83 H83 119.3 . .
C78 C83 C82 121.4(4) . .
C82 C83 H83 119.3 . .
C19 C18 O8 116.2(3) . .
C19 C18 C17 121.3(4) . .
C17 C18 O8 122.5(4) . .
O4 C35 C34 122.6(4) . .
C30 C35 O4 116.3(3) . .
C30 C35 C34 121.0(4) . .
O9 C25 C24 123.0(4) . .
C26 C25 O9 116.1(4) . .
C26 C25 C24 120.9(4) . .
C19 C22 H22A 109.0 . .
C19 C22 H22B 109.0 . .
C23 C22 C19 112.8(3) . .
C23 C22 H22A 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
O17 C82 C81 116.0(4) . .
O17 C82 C83 123.5(4) . .
C81 C82 C83 120.5(4) . .
C12 C15 C16 112.1(3) . .
C12 C15 H15A 109.2 . .
C12 C15 H15B 109.2 . .
C16 C15 H15A 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C32 C31 H31 119.3 . .
C30 C31 C32 121.4(4) . .
C30 C31 H31 119.3 . .
O12 C86 C87 122.8(4) . .
C85 C86 O12 116.7(4) . .
C85 C86 C87 120.5(4) . .
O16 C89 C88 116.7(3) . .
O16 C89 C90 123.2(4) . .
C88 C89 C90 120.1(4) . .
C26 C29 C30 111.9(3) . .
C26 C29 H29A 109.2 . .
C26 C29 H29B 109.2 . .
C30 C29 H29A 109.2 . .
C30 C29 H29B 109.2 . .
H29A C29 H29B 107.9 . .
C85 C90 C89 122.3(4) . .
C85 C90 H90 118.8 . .
C89 C90 H90 118.8 . .
O18 C115 H11A 110.1 . .
O18 C115 H11B 110.1 . .
O18 C115 C116 107.9(4) . .
H11A C115 H11B 108.4 . .
C116 C115 H11A 110.1 . .
C116 C115 H11B 110.1 . .
C16 C17 H17 119.3 . .
C18 C17 C16 121.4(4) . .
C18 C17 H17 119.3 . .
O15 C101 H10A 110.2 . .
O15 C101 H10B 110.2 . .
O15 C101 C102 107.7(4) . .
H10A C101 H10B 108.5 . .
C102 C101 H10A 110.2 . .
C102 C101 H10B 110.2 . .
O20 C109 H10C 110.2 . .
O20 C109 H10D 110.2 . .
O20 C109 C110 107.4(3) . .
H10C C109 H10D 108.5 . .
C110 C109 H10C 110.2 . .
C110 C109 H10D 110.2 . .
H10E C108 H10F 109.5 . .
H10E C108 H10G 109.5 . .
H10F C108 H10G 109.5 . .
C107 C108 H10E 109.5 . .
C107 C108 H10F 109.5 . .
C107 C108 H10G 109.5 . .
O4 C54 H54A 110.0 . .
O4 C54 H54B 110.0 . .
O4 C54 C55 108.5(4) . .
H54A C54 H54B 108.4 . .
C55 C54 H54A 110.0 . .
C55 C54 H54B 110.0 . .
C109 C110 H11C 109.5 . .
C109 C110 H11D 109.5 . .
C109 C110 H11E 109.5 . .
H11C C110 H11D 109.5 . .
H11C C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
O13 C107 C108 107.8(3) . .
O13 C107 H10H 110.2 . .
O13 C107 H10I 110.2 . .
C108 C107 H10H 110.2 . .
C108 C107 H10I 110.2 . .
H10H C107 H10I 108.5 . .
O19 C117 H11F 110.0 . .
O19 C117 H11G 110.0 . .
O19 C117 C118 108.6(4) . .
H11F C117 H11G 108.4 . .
C118 C117 H11F 110.0 . .
C118 C117 H11G 110.0 . .
O7 C40 H40A 109.9 . .
O7 C40 H40B 109.9 . .
O7 C40 C41 108.8(5) . .
H40A C40 H40B 108.3 . .
C41 C40 H40A 109.9 . .
C41 C40 H40B 109.9 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55B 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O2 C46 H46A 110.2 . .
O2 C46 H46B 110.2 . .
O2 C46 C47 107.7(4) . .
H46A C46 H46B 108.5 . .
C47 C46 H46A 110.2 . .
C47 C46 H46B 110.2 . .
C58 C59 C60 120.0 . .
C58 C59 C62 123.7(4) . .
C60 C59 C62 116.3(4) . .
C59 C58 H58 120.0 . .
C57 C58 C59 120.0 . .
C57 C58 H58 120.0 . .
C58 C57 H57 120.0 . .
C58 C57 C56 120.0 . .
C56 C57 H57 120.0 . .
C57 C56 H56 120.0 . .
C57 C56 C61 120.0 . .
C61 C56 H56 120.0 . .
C56 C61 H61 120.0 . .
C60 C61 C56 120.0 . .
C60 C61 H61 120.0 . .
C59 C60 H60 120.0 . .
C61 C60 C59 120.0 . .
C61 C60 H60 120.0 . .
O14 C99 H99A 110.1 . .
O14 C99 H99B 110.1 . .
O14 C99 C100 107.9(4) . .
H99A C99 H99B 108.4 . .
C100 C99 H99A 110.1 . .
C100 C99 H99B 110.1 . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39B 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47B 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O16 C111 H11H 108.9 . .
O16 C111 H11I 108.9 . .
O16 C111 C112 113.5(4) . .
H11H C111 H11I 107.7 . .
C112 C111 H11H 108.9 . .
C112 C111 H11I 108.9 . .
O3 C52 H52A 110.3 . .
O3 C52 H52B 110.3 . .
O3 C52 C53 107.3(5) . .
H52A C52 H52B 108.5 . .
C53 C52 H52A 110.3 . .
C53 C52 H52B 110.3 . .
C101 C102 H10J 109.5 . .
C101 C102 H10K 109.5 . .
C101 C102 H10L 109.5 . .
H10J C102 H10K 109.5 . .
H10J C102 H10L 109.5 . .
H10K C102 H10L 109.5 . .
O12 C105 H10M 109.4 . .
O12 C105 H10N 109.4 . .
O12 C105 C106 111.2(4) . .
H10M C105 H10N 108.0 . .
C106 C105 H10M 109.4 . .
C106 C105 H10N 109.4 . .
O10 C50 H50A 110.2 . .
O10 C50 H50B 110.2 . .
O10 C50 C51 107.7(4) . .
H50A C50 H50B 108.5 . .
C51 C50 H50A 110.2 . .
C51 C50 H50B 110.2 . .
C115 C116 H11J 109.5 . .
C115 C116 H11K 109.5 . .
C115 C116 H11L 109.5 . .
H11J C116 H11K 109.5 . .
H11J C116 H11L 109.5 . .
H11K C116 H11L 109.5 . .
C111 C112 H11M 109.5 . .
C111 C112 H11N 109.5 . .
C111 C112 H11O 109.5 . .
H11M C112 H11N 109.5 . .
H11M C112 H11O 109.5 . .
H11N C112 H11O 109.5 . .
O1 C42 H42A 110.1 . .
O1 C42 H42B 110.1 . .
O1 C42 C43 108.1(4) . .
H42A C42 H42B 108.4 . .
C43 C42 H42A 110.1 . .
C43 C42 H42B 110.1 . .
O8 C44 H44A 110.2 . .
O8 C44 H44B 110.2 . .
O8 C44 C45 107.7(5) . .
H44A C44 H44B 108.5 . .
C45 C44 H44A 110.2 . .
C45 C44 H44B 110.2 . .
C117 C118 H11P 109.5 . .
C117 C118 H11Q 109.5 . .
C117 C118 H11R 109.5 . .
H11P C118 H11Q 109.5 . .
H11P C118 H11R 109.5 . .
H11Q C118 H11R 109.5 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O6 C36 H36A 109.9 . .
O6 C36 H36B 109.9 . .
O6 C36 C37 108.7(5) . .
H36A C36 H36B 108.3 . .
C37 C36 H36A 109.9 . .
C37 C36 H36B 109.9 . .
C105 C106 H10O 109.5 . .
C105 C106 H10P 109.5 . .
C105 C106 H10Q 109.5 . .
H10O C106 H10P 109.5 . .
H10O C106 H10Q 109.5 . .
H10P C106 H10Q 109.5 . .
O11 C103 H10R 109.8 . .
O11 C103 H10S 109.8 . .
O11 C103 C104 109.5(4) . .
H10R C103 H10S 108.2 . .
C104 C103 H10R 109.8 . .
C104 C103 H10S 109.8 . .
C103 C104 H10T 109.5 . .
C103 C104 H10U 109.5 . .
C103 C104 H10V 109.5 . .
H10T C104 H10U 109.5 . .
H10T C104 H10V 109.5 . .
H10U C104 H10V 109.5 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O17 C113 H11S 110.5 . .
O17 C113 H11T 110.5 . .
O17 C113 C114 106.3(5) . .
H11S C113 H11T 108.7 . .
C114 C113 H11S 110.5 . .
C114 C113 H11T 110.5 . .
C99 C100 H10W 109.5 . .
C99 C100 H10X 109.5 . .
C99 C100 H10Y 109.5 . .
H10W C100 H10X 109.5 . .
H10W C100 H10Y 109.5 . .
H10X C100 H10Y 109.5 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37B 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O9 C48 H48C 107.4 . .
O9 C48 H48D 107.4 . .
O9 C48 H48A 109.5 . .
O9 C48 H48B 109.5 . .
O9 C48 C2BA 119.8(10) . .
O9 C48 C49 110.6(9) . .
H48C C48 H48D 106.9 . .
H48A C48 H48B 108.1 . .
C2BA C48 H48C 107.4 . .
C2BA C48 H48D 107.4 . .
C49 C48 H48A 109.5 . .
C49 C48 H48B 109.5 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45B 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C135 C137 H137 122.7 . .
C135 C137 C136 114.7(11) . 3_666
C135 C137 C139 129.9(9) . .
C136 C137 H137 122.7 3_666 .
C136 C137 C139 115.5(9) 3_666 .
C59 C62 H62A 107.7 . .
C59 C62 H62B 107.7 . .
H62A C62 H62B 107.1 . .
C63 C62 C59 118.3(6) . .
C63 C62 H62A 107.7 . .
C63 C62 H62B 107.7 . .
H12A C125 H12B 106.2 . .
C126 C125 H12A 105.8 . .
C126 C125 H12B 105.8 . .
C119 C125 H12A 105.8 . .
C119 C125 H12B 105.8 . .
C119 C125 C126 126(2) . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C113 C114 H11U 109.5 . .
C113 C114 H11V 109.5 . .
C113 C114 H11W 109.5 . .
H11U C114 H11V 109.5 . .
H11U C114 H11W 109.5 . .
H11V C114 H11W 109.5 . .
C137 C135 H135 116.5 . .
C137 C135 C136 127.0(10) . .
C136 C135 H135 116.5 . .
C132 C127 C128 120.0 . .
C132 C127 C133 125.4(7) . .
C128 C127 C133 114.6(7) . .
C127 C132 H132 120.0 . .
C131 C132 C127 120.0 . .
C131 C132 H132 120.0 . .
C132 C131 H131 120.0 . .
C132 C131 C130 120.0 . .
C130 C131 H131 120.0 . .
C131 C130 H130 120.0 . .
C131 C130 C129 120.0 . .
C129 C130 H130 120.0 . .
C130 C129 H129 120.0 . .
C128 C129 C130 120.0 . .
C128 C129 H129 120.0 . .
C127 C128 H128 120.0 . .
C129 C128 C127 120.0 . .
C129 C128 H128 120.0 . .
C137 C136 C135 118.3(10) 3_666 .
C137 C136 H136 120.8 3_666 .
C137 C136 C138 98.7(12) 3_666 .
C135 C136 H136 120.8 . .
C135 C136 C138 143.0(14) . .
C48 C2BA H2BA 109.5 . .
C48 C2BA H2BB 109.5 . .
C48 C2BA H2BC 109.5 . .
H2BA C2BA H2BB 109.5 . .
H2BA C2BA H2BC 109.5 . .
H2BB C2BA H2BC 109.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49B 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C127 C133 H13A 104.4 . .
C127 C133 H13B 104.4 . .
H13A C133 H13B 105.6 . .
C134 C133 C127 131.3(13) . .
C134 C133 H13A 104.4 . .
C134 C133 H13B 104.4 . .
C133 C134 H13C 109.5 . .
C133 C134 H13D 109.5 . .
C133 C134 H13E 109.5 . .
C133 C134 H13F 131(2) . .
H13C C134 H13D 109.5 . .
H13C C134 H13E 109.5 . .
H13C C134 H13F 22.7 . .
H13D C134 H13E 109.5 . .
H13D C134 H13F 93.6 . .
H13E C134 H13F 101.4 . .
C125 C126 H12C 109.5 . .
C125 C126 H12D 109.5 . .
C125 C126 H12E 109.5 . .
H12C C126 H12D 109.5 . .
H12C C126 H12E 109.5 . .
H12D C126 H12E 109.5 . .
C124 C119 C125 109.4(13) . .
C124 C119 C120 120.0 . .
C120 C119 C125 129.6(13) . .
C119 C124 H124 120.0 . .
C123 C124 C119 120.0 . .
C123 C124 H124 120.0 . .
C124 C123 H123 120.0 . .
C122 C123 C124 120.0 . .
C122 C123 H123 120.0 . .
C123 C122 H122 120.0 . .
C121 C122 C123 120.0 . .
C121 C122 H122 120.0 . .
C122 C121 H121 120.0 . .
C120 C121 C122 120.0 . .
C120 C121 H121 120.0 . .
C119 C120 H120 120.0 . .
C121 C120 C119 120.0 . .
C121 C120 H120 120.0 . .
C137 C139 H13G 111.1 . .
C137 C139 H13H 111.1 . .
H13G C139 H13H 109.1 . .
C140 C139 C137 103(2) 3_666 .
C140 C139 H13G 111.1 3_666 .
C140 C139 H13H 111.1 3_666 .
C136 C138 H13I 106.5 . .
C136 C138 H13J 106.5 . .
H13I C138 H13J 106.5 . .
C140 C138 C136 123.2(17) . .
C140 C138 H13I 106.5 . .
C140 C138 H13J 106.5 . .
C139 C140 H13F 112(3) 3_666 .
C139 C140 H14D 111.0(18) 3_666 .
C139 C140 H14E 109.5(17) 3_666 .
C138 C140 H14A 108.8(19) . .
C138 C140 H14C 107.2(17) . .
C138 C140 H14B 109.8(16) . .
H14A C140 H14C 108.4(16) . .
H14A C140 H14B 112(2) . .
H14C C140 H14B 110(2) . .
H13F C140 H14D 109(2) . .
H13F C140 H14E 107.7(19) . .
H14D C140 H14E 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C7 1.370(4) .
O5 C38 1.424(4) .
O15 C65 1.373(4) .
O15 C101 1.423(4) .
O18 C75 1.377(4) .
O18 C115 1.418(4) .
O20 C96 1.383(4) .
O20 C109 1.414(4) .
O19 C68 1.380(4) .
O19 C117 1.391(4) .
O1 C14 1.383(4) .
O1 C42 1.378(5) .
O13 C79 1.375(4) .
O13 C107 1.406(4) .
O7 C11 1.374(4) .
O7 C40 1.413(5) .
O2 C21 1.378(5) .
O2 C46 1.416(5) .
O6 C4 1.386(4) .
O6 C36 1.334(5) .
O14 C72 1.376(4) .
O14 C99 1.372(5) .
O4 C35 1.384(4) .
O4 C54 1.425(5) .
O10 C32 1.365(4) .
O10 C50 1.400(5) .
O16 C89 1.385(4) .
O16 C111 1.416(5) .
O3 C28 1.373(5) .
O3 C52 1.415(5) .
O11 C93 1.379(4) .
O11 C103 1.368(6) .
O12 C86 1.385(4) .
O12 C105 1.416(6) .
O17 C82 1.379(5) .
O17 C113 1.382(6) .
O8 C18 1.391(5) .
O8 C44 1.395(6) .
O9 C25 1.377(5) .
O9 C48 1.382(7) .
C7 C2 1.392(4) .
C7 C6 1.390(4) .
C65 C66 1.390(5) .
C65 C64 1.389(5) .
C75 C76 1.382(5) .
C75 C74 1.392(5) .
C66 H66 0.9400 .
C66 C67 1.381(5) .
C2 C1 1.526(4) .
C2 C3 1.370(4) .
C76 H76 0.9400 .
C76 C71 1.387(5) .
C64 C69 1.387(5) .
C64 C98 1.517(4) .
C6 H6 0.9400 .
C6 C5 1.386(4) .
C74 C77 1.524(5) .
C74 C73 1.385(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 C33 1.516(5) .
C67 C68 1.388(4) .
C67 C70 1.524(4) .
C71 C72 1.380(5) .
C71 C70 1.513(4) .
C5 C4 1.385(5) .
C5 C8 1.517(4) .
C4 C3 1.403(5) .
C96 C95 1.390(5) .
C96 C97 1.398(5) .
C9 C14 1.384(5) .
C9 C8 1.522(4) .
C9 C10 1.381(5) .
C68 C69 1.388(5) .
C92 C97 1.386(5) .
C92 C91 1.524(5) .
C92 C93 1.384(5) .
C69 H69 0.9400 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 C95 1.521(5) .
C72 C73 1.391(5) .
C14 C13 1.392(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C95 C94 1.379(5) .
C3 H3 0.9400 .
C79 C80 1.394(5) .
C79 C78 1.388(5) .
C80 H80 0.9400 .
C80 C81 1.386(5) .
C12 C11 1.395(5) .
C12 C13 1.391(5) .
C12 C15 1.510(5) .
C88 C91 1.510(5) .
C88 C87 1.387(5) .
C88 C89 1.387(5) .
C19 C20 1.391(5) .
C19 C18 1.366(5) .
C19 C22 1.528(5) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 C78 1.521(5) .
C10 H10 0.9400 .
C10 C11 1.388(5) .
C97 H97 0.9400 .
C32 C33 1.389(5) .
C32 C31 1.413(5) .
C78 C83 1.383(5) .
C33 C34 1.382(5) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C85 C84 1.514(5) .
C85 C86 1.380(5) .
C85 C90 1.380(5) .
C13 H13 0.9400 .
C73 H73 0.9400 .
C23 C28 1.400(5) .
C23 C24 1.378(5) .
C23 C22 1.521(5) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C20 H20 0.9400 .
C20 C21 1.398(5) .
C21 C16 1.389(5) .
C94 H94 0.9400 .
C94 C93 1.403(5) .
C81 C84 1.526(5) .
C81 C82 1.390(5) .
C27 H27 0.9400 .
C27 C28 1.388(5) .
C27 C26 1.381(5) .
C87 H87 0.9400 .
C87 C86 1.392(5) .
C26 C25 1.376(5) .
C26 C29 1.505(5) .
C24 H24 0.9400 .
C24 C25 1.386(5) .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C16 C15 1.526(5) .
C16 C17 1.388(5) .
C30 C35 1.370(5) .
C30 C31 1.386(5) .
C30 C29 1.529(5) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 C39 1.493(5) .
C34 H34 0.9400 .
C34 C35 1.398(5) .
C83 H83 0.9400 .
C83 C82 1.392(5) .
C18 C17 1.387(5) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C31 H31 0.9400 .
C89 C90 1.390(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C90 H90 0.9400 .
C115 H11A 0.9800 .
C115 H11B 0.9800 .
C115 C116 1.492(6) .
C17 H17 0.9400 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 C102 1.493(5) .
C109 H10C 0.9800 .
C109 H10D 0.9800 .
C109 C110 1.504(5) .
C108 H10E 0.9700 .
C108 H10F 0.9700 .
C108 H10G 0.9700 .
C108 C107 1.497(6) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 C55 1.486(6) .
C110 H11C 0.9700 .
C110 H11D 0.9700 .
C110 H11E 0.9700 .
C107 H10H 0.9800 .
C107 H10I 0.9800 .
C117 H11F 0.9800 .
C117 H11G 0.9800 .
C117 C118 1.493(6) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 C41 1.495(6) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C55 H55C 0.9700 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 C47 1.507(6) .
C59 C58 1.3900 .
C59 C60 1.3900 .
C59 C62 1.508(6) .
C58 H58 0.9400 .
C58 C57 1.3900 .
C57 H57 0.9400 .
C57 C56 1.3900 .
C56 H56 0.9400 .
C56 C61 1.3900 .
C61 H61 0.9400 .
C61 C60 1.3900 .
C60 H60 0.9400 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 C100 1.501(7) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 H39C 0.9700 .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C47 H47C 0.9700 .
C111 H11H 0.9800 .
C111 H11I 0.9800 .
C111 C112 1.475(7) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 C53 1.479(8) .
C102 H10J 0.9700 .
C102 H10K 0.9700 .
C102 H10L 0.9700 .
C105 H10M 0.9800 .
C105 H10N 0.9800 .
C105 C106 1.530(8) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 C51 1.466(7) .
C116 H11J 0.9700 .
C116 H11K 0.9700 .
C116 H11L 0.9700 .
C112 H11M 0.9700 .
C112 H11N 0.9700 .
C112 H11O 0.9700 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 C43 1.509(7) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 C45 1.463(7) .
C118 H11P 0.9700 .
C118 H11Q 0.9700 .
C118 H11R 0.9700 .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C51 H51C 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 H41C 0.9700 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 C37 1.514(7) .
C106 H10O 0.9700 .
C106 H10P 0.9700 .
C106 H10Q 0.9700 .
C103 H10R 0.9800 .
C103 H10S 0.9800 .
C103 C104 1.498(7) .
C104 H10T 0.9700 .
C104 H10U 0.9700 .
C104 H10V 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 H53C 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 H43C 0.9700 .
C113 H11S 0.9800 .
C113 H11T 0.9800 .
C113 C114 1.509(7) .
C100 H10W 0.9700 .
C100 H10X 0.9700 .
C100 H10Y 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 H37C 0.9700 .
C48 H48C 0.9800 .
C48 H48D 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 C2BA 1.480(9) .
C48 C49 1.476(8) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 H45C 0.9700 .
C137 H137 0.9400 .
C137 C135 1.339(7) .
C137 C136 1.395(6) 3_666
C137 C139 1.69(4) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 C63 1.427(6) .
C125 H12A 0.9800 .
C125 H12B 0.9800 .
C125 C126 1.542(10) .
C125 C119 1.505(9) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C63 H63C 0.9700 .
C114 H11U 0.9700 .
C114 H11V 0.9700 .
C114 H11W 0.9700 .
C135 H135 0.9400 .
C135 C136 1.419(6) .
C127 C132 1.3900 .
C127 C128 1.3900 .
C127 C133 1.486(9) .
C132 H132 0.9400 .
C132 C131 1.3900 .
C131 H131 0.9400 .
C131 C130 1.3900 .
C130 H130 0.9400 .
C130 C129 1.3900 .
C129 H129 0.9400 .
C129 C128 1.3900 .
C128 H128 0.9400 .
C136 C137 1.395(6) 3_666
C136 H136 0.9400 .
C136 C138 1.516(7) .
C2BA H2BA 0.9700 .
C2BA H2BB 0.9700 .
C2BA H2BC 0.9700 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 H49C 0.9700 .
C133 H13A 0.9800 .
C133 H13B 0.9800 .
C133 C134 1.477(9) .
C134 H13C 0.9700 .
C134 H13D 0.9700 .
C134 H13E 0.9700 .
C134 H13F 1.056(19) .
C126 H12C 0.9700 .
C126 H12D 0.9700 .
C126 H12E 0.9700 .
C119 C124 1.3900 .
C119 C120 1.3900 .
C124 H124 0.9400 .
C124 C123 1.3900 .
C123 H123 0.9400 .
C123 C122 1.3900 .
C122 H122 0.9400 .
C122 C121 1.3900 .
C121 H121 0.9400 .
C121 C120 1.3900 .
C120 H120 0.9400 .
C139 H13G 0.9800 .
C139 H13H 0.9800 .
C139 C140 1.579(14) 3_666
C138 H13I 0.9800 .
C138 H13J 0.9800 .
C138 C140 1.508(15) .
C140 C139 1.579(14) 3_666
C140 H14A 0.96(2) .
C140 H14C 0.99(2) .
C140 H14B 0.94(2) .
C140 H13F 0.968(16) .
C140 H14D 0.98(2) .
C140 H14E 0.99(2) .
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
O5 C7 C2 C1 -2.5(4) . .
O5 C7 C2 C3 179.0(3) . .
O5 C7 C6 C5 -178.9(3) . .
O15 C65 C66 C67 178.8(3) . .
O15 C65 C64 C69 -178.5(3) . .
O15 C65 C64 C98 2.9(4) . .
O18 C75 C76 C71 -179.9(3) . .
O18 C75 C74 C77 3.0(4) . .
O18 C75 C74 C73 -179.3(3) . .
O20 C96 C95 C98 2.6(4) . .
O20 C96 C95 C94 -178.5(3) . .
O20 C96 C97 C92 179.7(3) . .
O19 C68 C69 C64 -179.0(3) . .
O1 C14 C13 C12 179.0(3) . .
O13 C79 C80 C81 180.0(3) . .
O13 C79 C78 C77 1.9(5) . .
O13 C79 C78 C83 -179.1(3) . .
O2 C21 C16 C15 -2.5(5) . .
O2 C21 C16 C17 179.4(3) . .
O6 C4 C3 C2 -178.7(3) . .
O14 C72 C73 C74 -179.9(3) . .
O10 C32 C33 C1 -3.5(5) . .
O10 C32 C33 C34 177.0(3) . .
O10 C32 C31 C30 -179.1(3) . .
O16 C89 C90 C85 -176.5(3) . .
O8 C18 C17 C16 -178.4(3) . .
C7 O5 C38 C39 -178.7(3) . .
C7 C2 C1 C33 -84.1(4) . .
C7 C2 C3 C4 -0.4(5) . .
C7 C6 C5 C4 0.4(5) . .
C7 C6 C5 C8 -178.6(3) . .
C65 O15 C101 C102 179.9(3) . .
C65 C66 C67 C68 -0.3(5) . .
C65 C66 C67 C70 177.8(3) . .
C65 C64 C69 C68 -0.5(5) . .
C65 C64 C98 C95 83.0(4) . .
C75 O18 C115 C116 178.8(3) . .
C75 C76 C71 C72 -0.8(5) . .
C75 C76 C71 C70 177.4(3) . .
C75 C74 C77 C78 87.4(4) . .
C75 C74 C73 C72 -0.8(5) . .
C66 C65 C64 C69 0.2(4) . .
C66 C65 C64 C98 -178.4(3) . .
C66 C67 C68 O19 179.4(3) . .
C66 C67 C68 C69 -0.1(5) . .
C66 C67 C70 C71 -80.6(4) . .
C2 C7 C6 C5 -1.0(5) . .
C2 C1 C33 C32 -82.1(4) . .
C2 C1 C33 C34 97.4(4) . .
C76 C75 C74 C77 -177.4(3) . .
C76 C75 C74 C73 0.3(5) . .
C76 C71 C72 O14 -179.4(3) . .
C76 C71 C72 C73 0.4(5) . .
C76 C71 C70 C67 -84.5(4) . .
C64 C65 C66 C67 0.2(5) . .
C64 C98 C95 C96 83.4(4) . .
C64 C98 C95 C94 -95.5(4) . .
C6 C7 C2 C1 179.6(3) . .
C6 C7 C2 C3 1.0(5) . .
C6 C5 C4 O6 178.8(3) . .
C6 C5 C4 C3 0.2(5) . .
C6 C5 C8 C9 83.7(4) . .
C74 C75 C76 C71 0.5(5) . .
C74 C77 C78 C79 84.6(4) . .
C74 C77 C78 C83 -94.4(4) . .
C1 C2 C3 C4 -179.0(3) . .
C1 C33 C34 C35 -177.8(3) . .
C67 C68 C69 C64 0.5(5) . .
C71 C72 C73 C74 0.4(5) . .
C5 C4 C3 C2 -0.2(5) . .
C4 O6 C36 C37 179.5(5) . .
C4 C5 C8 C9 -95.2(4) . .
C96 O20 C109 C110 -178.6(3) . .
C96 C95 C94 C93 -0.7(5) . .
C9 C14 C13 C12 -0.8(5) . .
C9 C10 C11 O7 -179.0(3) . .
C9 C10 C11 C12 -0.1(5) . .
C68 O19 C117 C118 -176.1(4) . .
C68 C67 C70 C71 97.4(4) . .
C69 C64 C98 C95 -95.6(4) . .
C98 C64 C69 C68 178.0(3) . .
C98 C95 C94 C93 178.3(3) . .
C72 O14 C99 C100 -174.9(4) . .
C72 C71 C70 C67 93.6(4) . .
C14 O1 C42 C43 177.8(4) . .
C14 C9 C8 C5 -98.1(4) . .
C14 C9 C10 C11 0.7(5) . .
C8 C5 C4 O6 -2.2(5) . .
C8 C5 C4 C3 179.2(3) . .
C8 C9 C14 O1 -2.5(4) . .
C8 C9 C14 C13 177.3(3) . .
C8 C9 C10 C11 -176.9(3) . .
C95 C96 C97 C92 0.0(5) . .
C95 C94 C93 O11 179.4(3) . .
C95 C94 C93 C92 -1.1(5) . .
C3 C2 C1 C33 94.4(4) . .
C79 O13 C107 C108 -176.6(3) . .
C79 C80 C81 C84 177.0(3) . .
C79 C80 C81 C82 -1.5(5) . .
C79 C78 C83 C82 -0.3(5) . .
C80 C79 C78 C77 -177.9(3) . .
C80 C79 C78 C83 1.1(5) . .
C80 C81 C84 C85 -89.7(4) . .
C80 C81 C82 O17 -178.6(3) . .
C80 C81 C82 C83 2.3(5) . .
C88 C87 C86 O12 -178.6(3) . .
C88 C87 C86 C85 0.6(5) . .
C88 C89 C90 C85 0.0(5) . .
C19 C20 C21 O2 179.3(3) . .
C19 C20 C21 C16 -1.0(5) . .
C19 C18 C17 C16 -0.6(6) . .
C77 C74 C73 C72 176.9(3) . .
C77 C78 C83 C82 178.7(3) . .
C10 C9 C14 O1 179.9(3) . .
C10 C9 C14 C13 -0.3(5) . .
C10 C9 C8 C5 79.4(4) . .
C97 C96 C95 C98 -177.7(3) . .
C97 C96 C95 C94 1.2(5) . .
C97 C92 C91 C88 -87.4(4) . .
C97 C92 C93 O11 -178.2(3) . .
C97 C92 C93 C94 2.3(5) . .
C11 O7 C40 C41 178.8(3) . .
C11 C12 C13 C14 1.4(5) . .
C11 C12 C15 C16 -82.5(4) . .
C32 O10 C50 C51 171.1(4) . .
C32 C33 C34 C35 1.7(5) . .
C78 C79 C80 C81 -0.2(5) . .
C78 C83 C82 O17 179.6(3) . .
C78 C83 C82 C81 -1.4(5) . .
C33 C32 C31 C30 1.2(5) . .
C33 C34 C35 O4 179.0(3) . .
C33 C34 C35 C30 2.0(5) . .
C91 C92 C97 C96 175.7(3) . .
C91 C92 C93 O11 4.3(5) . .
C91 C92 C93 C94 -175.2(3) . .
C91 C88 C87 C86 177.4(3) . .
C91 C88 C89 O16 -1.0(5) . .
C91 C88 C89 C90 -177.7(3) . .
C13 C12 C11 O7 178.1(3) . .
C13 C12 C11 C10 -0.9(5) . .
C13 C12 C15 C16 94.6(4) . .
C73 C74 C77 C78 -90.2(4) . .
C23 C24 C25 O9 179.2(3) . .
C23 C24 C25 C26 -0.6(6) . .
C70 C67 C68 O19 1.4(4) . .
C70 C67 C68 C69 -178.1(3) . .
C70 C71 C72 O14 2.4(5) . .
C70 C71 C72 C73 -177.8(3) . .
C20 C19 C18 O8 177.2(3) . .
C20 C19 C18 C17 -0.8(5) . .
C20 C19 C22 C23 94.5(4) . .
C20 C21 C16 C15 177.8(3) . .
C20 C21 C16 C17 -0.3(5) . .
C21 O2 C46 C47 179.9(3) . .
C21 C16 C15 C12 -90.1(5) . .
C21 C16 C17 C18 1.1(5) . .
C27 C26 C25 O9 179.6(3) . .
C27 C26 C25 C24 -0.6(5) . .
C27 C26 C29 C30 85.7(4) . .
C87 C88 C91 C92 -83.4(4) . .
C87 C88 C89 O16 177.8(3) . .
C87 C88 C89 C90 1.1(5) . .
C93 O11 C103 C104 -168.8(5) . .
C93 C92 C97 C96 -1.8(5) . .
C93 C92 C91 C88 90.0(4) . .
C28 O3 C52 C53 -175.3(4) . .
C28 C23 C24 C25 1.3(5) . .
C28 C23 C22 C19 -90.4(4) . .
C28 C27 C26 C25 1.2(5) . .
C28 C27 C26 C29 -177.7(3) . .
C26 C27 C28 O3 179.4(3) . .
C26 C27 C28 C23 -0.5(5) . .
C24 C23 C28 O3 179.3(3) . .
C24 C23 C28 C27 -0.8(5) . .
C24 C23 C22 C19 89.7(4) . .
C84 C85 C86 O12 -0.1(5) . .
C84 C85 C86 C87 -179.3(3) . .
C84 C85 C90 C89 179.0(3) . .
C84 C81 C82 O17 3.0(5) . .
C84 C81 C82 C83 -176.1(3) . .
C38 O5 C7 C2 175.5(3) . .
C38 O5 C7 C6 -6.6(4) . .
C18 O8 C44 C45 178.4(4) . .
C18 C19 C20 C21 1.6(5) . .
C18 C19 C22 C23 -84.2(4) . .
C35 O4 C54 C55 169.2(4) . .
C35 C30 C31 C32 2.4(5) . .
C35 C30 C29 C26 -95.3(4) . .
C25 O9 C48 C2BA 94.6(15) . .
C25 O9 C48 C49 173.1(11) . .
C25 C26 C29 C30 -93.1(4) . .
C22 C19 C20 C21 -177.1(3) . .
C22 C19 C18 O8 -4.1(5) . .
C22 C19 C18 C17 177.9(3) . .
C22 C23 C28 O3 -0.6(5) . .
C22 C23 C28 C27 179.2(3) . .
C22 C23 C24 C25 -178.7(3) . .
C82 O17 C113 C114 -173.0(6) . .
C82 C81 C84 C85 88.7(4) . .
C15 C12 C11 O7 -4.8(5) . .
C15 C12 C11 C10 176.2(3) . .
C15 C12 C13 C14 -175.8(3) . .
C15 C16 C17 C18 -177.1(3) . .
C31 C32 C33 C1 176.2(3) . .
C31 C32 C33 C34 -3.3(5) . .
C31 C30 C35 O4 178.8(3) . .
C31 C30 C35 C34 -4.1(5) . .
C31 C30 C29 C26 82.6(5) . .
C86 O12 C105 C106 -73.3(6) . .
C86 C85 C84 C81 91.0(4) . .
C86 C85 C90 C89 -0.8(5) . .
C89 O16 C111 C112 -75.8(5) . .
C89 C88 C91 C92 95.3(4) . .
C89 C88 C87 C86 -1.3(5) . .
C29 C26 C25 O9 -1.5(5) . .
C29 C26 C25 C24 178.3(3) . .
C29 C30 C35 O4 -3.2(5) . .
C29 C30 C35 C34 173.9(3) . .
C29 C30 C31 C32 -175.6(3) . .
C90 C85 C84 C81 -88.8(4) . .
C90 C85 C86 O12 179.7(3) . .
C90 C85 C86 C87 0.5(5) . .
C115 O18 C75 C76 1.6(5) . .
C115 O18 C75 C74 -178.8(3) . .
C17 C16 C15 C12 88.0(4) . .
C101 O15 C65 C66 2.8(4) . .
C101 O15 C65 C64 -178.5(3) . .
C109 O20 C96 C95 170.8(3) . .
C109 O20 C96 C97 -8.9(5) . .
C54 O4 C35 C30 -158.9(4) . .
C54 O4 C35 C34 24.0(5) . .
C107 O13 C79 C80 -11.6(5) . .
C107 O13 C79 C78 168.6(3) . .
C117 O19 C68 C67 165.8(3) . .
C117 O19 C68 C69 -14.7(5) . .
C40 O7 C11 C12 174.2(3) . .
C40 O7 C11 C10 -6.8(5) . .
C46 O2 C21 C20 5.7(5) . .
C46 O2 C21 C16 -174.0(3) . .
C59 C58 C57 C56 0.0 . .
C58 C59 C60 C61 0.0 . .
C58 C59 C62 C63 23.4(9) . .
C58 C57 C56 C61 0.0 . .
C57 C56 C61 C60 0.0 . .
C56 C61 C60 C59 0.0 . .
C60 C59 C58 C57 0.0 . .
C60 C59 C62 C63 -158.4(6) . .
C99 O14 C72 C71 170.2(4) . .
C99 O14 C72 C73 -9.5(6) . .
C111 O16 C89 C88 160.7(4) . .
C111 O16 C89 C90 -22.7(5) . .
C52 O3 C28 C23 -172.3(4) . .
C52 O3 C28 C27 7.8(6) . .
C105 O12 C86 C85 161.9(4) . .
C105 O12 C86 C87 -19.0(6) . .
C50 O10 C32 C33 -163.8(4) . .
C50 O10 C32 C31 16.5(6) . .
C42 O1 C14 C9 -175.3(4) . .
C42 O1 C14 C13 4.9(6) . .
C44 O8 C18 C19 151.6(4) . .
C44 O8 C18 C17 -30.4(6) . .
C36 O6 C4 C5 164.3(5) . .
C36 O6 C4 C3 -17.1(7) . .
C103 O11 C93 C92 172.0(5) . .
C103 O11 C93 C94 -8.5(6) . .
C113 O17 C82 C81 178.5(5) . .
C113 O17 C82 C83 -2.4(7) . .
C48 O9 C25 C26 -164.7(6) . .
C48 O9 C25 C24 15.5(7) . .
C137 C135 C136 C138 179.7(4) . .
C137 C136 C138 C140 5.0(13) 3_666 .
C62 C59 C58 C57 178.2(5) . .
C62 C59 C60 C61 -178.3(4) . .
C125 C119 C124 C123 169.8(12) . .
C125 C119 C120 C121 -167.5(15) . .
C135 C137 C139 C140 -175.6(10) . 3_666
C135 C136 C138 C140 -174.7(12) . .
C127 C132 C131 C130 0.0 . .
C132 C127 C128 C129 0.0 . .
C132 C127 C133 C134 -43(2) . .
C132 C131 C130 C129 0.0 . .
C131 C130 C129 C128 0.0 . .
C130 C129 C128 C127 0.0 . .
C128 C127 C132 C131 0.0 . .
C128 C127 C133 C134 137(2) . .
C136 C137 C139 C140 4.4(11) 3_666 3_666
C133 C127 C132 C131 -180.0 . .
C133 C127 C128 C129 180.0 . .
C126 C125 C119 C124 -46(3) . .
C126 C125 C119 C120 123(2) . .
C119 C124 C123 C122 0.0 . .
C124 C119 C120 C121 0.0 . .
C124 C123 C122 C121 0.0 . .
C123 C122 C121 C120 0.0 . .
C122 C121 C120 C119 0.0 . .
C120 C119 C124 C123 0.0 . .
C139 C137 C135 C136 180.0(3) . .
