# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2296648'
loop_
_audit_author_name
_audit_author_address
'Liangbing Gan'
;Peking University
China
;
_audit_update_record             
;
2023-09-22 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H27 N O8'
_chemical_formula_weight         1057.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4075(4)
_cell_length_b                   19.8045(5)
_cell_length_c                   19.9109(7)
_cell_angle_alpha                66.485(3)
_cell_angle_beta                 71.528(3)
_cell_angle_gamma                81.109(2)
_cell_volume                     4938.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    25677
_cell_measurement_theta_min      1.5990
_cell_measurement_theta_max      30.4680

_exptl_crystal_description       plate-like
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             2168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.86664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.775
_oxdiff_exptl_absorpt_empirical_full_max 1.284
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       ?
_diffrn_reflns_number            74804
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.612
_diffrn_reflns_theta_max         30.714
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             26260
_reflns_number_gt                19474
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1038P)²+2.5692P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26260
_refine_ls_number_parameters     1511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1874
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
O1 O 0.42286(12) 0.48403(8) 0.61997(9) 0.0343(3) Uani 1 1 d . . . . .
H1 H 0.4173 0.4982 0.5756 0.052 Uiso 1 1 calc R U . . .
O2 O 0.64388(11) 0.39180(8) 0.48937(8) 0.0341(3) Uani 1 1 d . . . . .
O3 O 0.68601(12) 0.18104(9) 0.47994(8) 0.0356(3) Uani 1 1 d . . . . .
H3 H 0.7055 0.2201 0.4427 0.053 Uiso 1 1 calc R U . . .
O4 O 0.55053(11) 0.29391(8) 0.47300(8) 0.0308(3) Uani 1 1 d . . . . .
O5 O 0.37336(10) 0.13961(8) 0.60584(8) 0.0296(3) Uani 1 1 d . . . . .
O6 O 0.45023(12) 0.13262(11) 0.53801(9) 0.0426(4) Uani 1 1 d . . . . .
O7 O 0.23637(10) 0.30899(8) 0.67771(8) 0.0294(3) Uani 1 1 d . . . . .
O8 O 0.21705(10) 0.26538(9) 0.63830(8) 0.0322(3) Uani 1 1 d . . . . .
N1 N 0.41341(12) 0.41881(9) 0.53368(10) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.55452(18) 0.09337(14) 0.94099(12) 0.0386(5) Uani 1 1 d . . . . .
C2 C 0.56501(19) 0.16465(15) 0.94067(12) 0.0414(6) Uani 1 1 d . . . . .
C3 C 0.66461(19) 0.18730(15) 0.89691(13) 0.0431(6) Uani 1 1 d . . . . .
C4 C 0.71537(18) 0.12974(15) 0.87062(14) 0.0423(6) Uani 1 1 d . . . . .
C5 C 0.64754(17) 0.07107(14) 0.89783(13) 0.0406(6) Uani 1 1 d . . . . .
C6 C 0.64930(17) 0.03353(12) 0.85142(13) 0.0371(5) Uani 1 1 d . . . . .
C7 C 0.55860(17) 0.01584(12) 0.84624(12) 0.0336(5) Uani 1 1 d . . . . .
C8 C 0.46931(16) 0.03698(12) 0.88758(12) 0.0325(5) Uani 1 1 d . . . . .
C9 C 0.46724(17) 0.07648(12) 0.93584(11) 0.0342(5) Uani 1 1 d . . . . .
C10 C 0.38702(16) 0.13006(13) 0.93090(11) 0.0324(5) Uani 1 1 d . . . . .
C11 C 0.39657(17) 0.19872(14) 0.93114(11) 0.0350(5) Uani 1 1 d . . . . .
C12 C 0.48772(19) 0.21627(14) 0.93583(12) 0.0383(5) Uani 1 1 d . . . . .
C13 C 0.50586(19) 0.29288(14) 0.88789(13) 0.0398(5) Uani 1 1 d . . . . .
C14 C 0.60140(19) 0.31469(14) 0.84574(13) 0.0407(6) Uani 1 1 d . . . . .
C15 C 0.68181(19) 0.26105(15) 0.85076(14) 0.0424(6) Uani 1 1 d . . . . .
C16 C 0.75180(17) 0.27998(15) 0.77564(14) 0.0412(6) Uani 1 1 d . . . . .
C17 C 0.80063(16) 0.22503(14) 0.74993(14) 0.0401(6) Uani 1 1 d . . . . .
C18 C 0.78212(16) 0.14787(15) 0.79824(14) 0.0417(6) Uani 1 1 d . . . . .
C19 C 0.78321(16) 0.10914(14) 0.75038(14) 0.0393(5) Uani 1 1 d . . . . .
C20 C 0.71853(16) 0.05276(13) 0.77612(13) 0.0372(5) Uani 1 1 d . . . . .
C21 C 0.67097(16) 0.04709(12) 0.72511(13) 0.0341(5) Uani 1 1 d . . . . .
C22 C 0.57212(16) 0.02428(11) 0.76835(12) 0.0317(4) Uani 1 1 d . . . . .
C23 C 0.49704(15) 0.05535(11) 0.73393(12) 0.0274(4) Uani 1 1 d . . . . .
C24 C 0.40503(14) 0.07698(11) 0.77685(11) 0.0254(4) Uani 1 1 d . . . . .
C25 C 0.39030(15) 0.06720(11) 0.85275(11) 0.0275(4) Uani 1 1 d . . . . .
C26 C 0.33978(14) 0.12400(12) 0.87942(11) 0.0283(4) Uani 1 1 d . . . . .
C27 C 0.30631(14) 0.18770(11) 0.82826(11) 0.0256(4) Uani 1 1 d . . . . .
C28 C 0.31612(14) 0.25898(12) 0.82870(11) 0.0273(4) Uani 1 1 d . . . . .
C29 C 0.35939(16) 0.26434(13) 0.87969(11) 0.0326(5) Uani 1 1 d . . . . .
C30 C 0.42664(18) 0.32249(13) 0.85328(12) 0.0352(5) Uani 1 1 d . . . . .
C31 C 0.44566(17) 0.37144(12) 0.77758(12) 0.0324(4) Uani 1 1 d . . . . .
C32 C 0.54466(17) 0.39274(12) 0.73304(13) 0.0331(5) Uani 1 1 d . . . . .
C33 C 0.62062(18) 0.36608(13) 0.76724(13) 0.0372(5) Uani 1 1 d . . . . .
C34 C 0.71236(17) 0.34483(13) 0.72488(14) 0.0376(5) Uani 1 1 d . . . . .
C35 C 0.72263(15) 0.35162(12) 0.65075(13) 0.0330(5) Uani 1 1 d . . . . .
C36 C 0.77333(14) 0.29456(13) 0.62397(12) 0.0328(5) Uani 1 1 d . . . . .
C37 C 0.81178(14) 0.23293(14) 0.67242(13) 0.0366(5) Uani 1 1 d . . . . .
C38 C 0.80131(15) 0.16209(13) 0.67206(13) 0.0360(5) Uani 1 1 d . . . . .
C39 C 0.75274(14) 0.15769(12) 0.62421(12) 0.0316(4) Uani 1 1 d . . . . .
C40 C 0.68793(15) 0.09791(12) 0.65017(12) 0.0319(4) Uani 1 1 d . . . . .
C41 C 0.61110(15) 0.12493(11) 0.61424(11) 0.0275(4) Uani 1 1 d . . . . .
C42 C 0.51754(15) 0.10608(11) 0.65590(11) 0.0259(4) Uani 1 1 d . . . . .
C43 C 0.42820(14) 0.15758(11) 0.64463(10) 0.0230(4) Uani 1 1 d . . . . .
C44 C 0.36662(13) 0.14170(11) 0.72631(10) 0.0227(4) Uani 1 1 d . . . . .
C45 C 0.31860(13) 0.19550(10) 0.75121(10) 0.0220(4) Uani 1 1 d . . . . .
C46 C 0.32297(13) 0.27615(11) 0.69964(10) 0.0225(4) Uani 1 1 d . . . . .
C47 C 0.33474(14) 0.31198(11) 0.75176(11) 0.0251(4) Uani 1 1 d . . . . .
C48 C 0.39547(15) 0.36817(11) 0.72749(11) 0.0270(4) Uani 1 1 d . . . . .
C49 C 0.45294(15) 0.40859(11) 0.64427(11) 0.0264(4) Uani 1 1 d . . . . .
C50 C 0.55684(16) 0.40231(11) 0.65496(12) 0.0286(4) Uani 1 1 d . . . . .
C51 C 0.64590(15) 0.38461(11) 0.61401(12) 0.0291(4) Uani 1 1 d . . . . .
C52 C 0.66849(14) 0.36106(11) 0.54722(12) 0.0282(4) Uani 1 1 d . . . . .
C53 C 0.72935(14) 0.29048(12) 0.56963(11) 0.0292(4) Uani 1 1 d . . . . .
C54 C 0.71632(14) 0.22282(12) 0.57094(11) 0.0279(4) Uani 1 1 d . . . . .
C55 C 0.64061(14) 0.19706(11) 0.54586(11) 0.0268(4) Uani 1 1 d . . . . .
C56 C 0.54991(14) 0.24916(11) 0.53546(10) 0.0234(4) Uani 1 1 d . . . . .
C57 C 0.46064(13) 0.23824(10) 0.60447(10) 0.0210(4) Uani 1 1 d . . . . .
C58 C 0.41310(13) 0.29176(10) 0.62903(10) 0.0217(4) Uani 1 1 d . . . . .
C59 C 0.43277(13) 0.37296(11) 0.59382(11) 0.0238(4) Uani 1 1 d . . . . .
C60 C 0.37673(16) 0.39589(12) 0.48564(12) 0.0319(4) Uani 1 1 d . . . . .
H60A H 0.3621 0.3429 0.5115 0.038 Uiso 1 1 calc R U . . .
H60B H 0.4279 0.4028 0.4368 0.038 Uiso 1 1 calc R U . . .
C61 C 0.28517(17) 0.43991(12) 0.46975(14) 0.0361(5) Uani 1 1 d . . . . .
C62 C 0.22551(18) 0.47454(13) 0.51658(16) 0.0439(6) Uani 1 1 d . . . . .
H62 H 0.2420 0.4716 0.5603 0.053 Uiso 1 1 calc R U . . .
C63 C 0.1410(2) 0.51392(15) 0.5004(2) 0.0599(8) Uani 1 1 d . . . . .
H63 H 0.1006 0.5385 0.5323 0.072 Uiso 1 1 calc R U . . .
C64 C 0.1165(2) 0.51679(17) 0.4369(2) 0.0667(10) Uani 1 1 d . . . . .
H64 H 0.0592 0.5434 0.4254 0.080 Uiso 1 1 calc R U . . .
C65 C 0.1744(2) 0.48176(18) 0.3915(2) 0.0650(9) Uani 1 1 d . . . . .
H65 H 0.1567 0.4836 0.3487 0.078 Uiso 1 1 calc R U . . .
C66 C 0.2592(2) 0.44313(15) 0.40688(18) 0.0515(7) Uani 1 1 d . . . . .
H66 H 0.2994 0.4190 0.3745 0.062 Uiso 1 1 calc R U . . .
C67 C 0.11211(15) 0.25322(13) 0.66514(12) 0.0320(5) Uani 1 1 d . . . . .
C68 C 0.05693(19) 0.32581(16) 0.6413(2) 0.0636(9) Uani 1 1 d . . . . .
H68A H 0.0851 0.3536 0.5868 0.095 Uiso 1 1 calc R U . . .
H68B H 0.0617 0.3541 0.6707 0.095 Uiso 1 1 calc R U . . .
H68C H -0.0120 0.3170 0.6510 0.095 Uiso 1 1 calc R U . . .
C69 C 0.1052(2) 0.2061(2) 0.62270(18) 0.0588(8) Uani 1 1 d . . . . .
H69A H 0.0371 0.1923 0.6370 0.088 Uiso 1 1 calc R U . . .
H69B H 0.1467 0.1614 0.6361 0.088 Uiso 1 1 calc R U . . .
H69C H 0.1272 0.2340 0.5676 0.088 Uiso 1 1 calc R U . . .
C70 C 0.08117(19) 0.21039(17) 0.74958(14) 0.0485(7) Uani 1 1 d . . . . .
H70A H 0.0852 0.2414 0.7765 0.073 Uiso 1 1 calc R U . . .
H70B H 0.1245 0.1667 0.7623 0.073 Uiso 1 1 calc R U . . .
H70C H 0.0136 0.1951 0.7651 0.073 Uiso 1 1 calc R U . . .
C71 C 0.40368(19) 0.14174(16) 0.48090(14) 0.0437(6) Uani 1 1 d . . . . .
C72 C 0.3633(2) 0.22182(17) 0.45235(17) 0.0553(7) Uani 1 1 d . . . . .
H72A H 0.3121 0.2307 0.4943 0.083 Uiso 1 1 calc R U . . .
H72B H 0.3357 0.2297 0.4106 0.083 Uiso 1 1 calc R U . . .
H72C H 0.4165 0.2559 0.4340 0.083 Uiso 1 1 calc R U . . .
C73 C 0.3230(2) 0.08850(17) 0.51012(16) 0.0509(7) Uani 1 1 d . . . . .
H73A H 0.3488 0.0380 0.5308 0.076 Uiso 1 1 calc R U . . .
H73B H 0.2972 0.0938 0.4682 0.076 Uiso 1 1 calc R U . . .
H73C H 0.2704 0.0989 0.5504 0.076 Uiso 1 1 calc R U . . .
C74 C 0.4893(3) 0.1283(3) 0.41969(18) 0.0762(11) Uani 1 1 d . . . . .
H74A H 0.5420 0.1613 0.4063 0.114 Uiso 1 1 calc R U . . .
H74B H 0.4683 0.1378 0.3744 0.114 Uiso 1 1 calc R U . . .
H74C H 0.5131 0.0770 0.4387 0.114 Uiso 1 1 calc R U . . .
O9 O 1.07955(12) 0.42898(8) -0.06790(8) 0.0324(3) Uani 1 1 d . . . . .
H9 H 1.0868 0.4608 -0.0521 0.049 Uiso 1 1 calc R U . . .
O10 O 0.84703(12) 0.43019(8) 0.11616(9) 0.0331(3) Uani 1 1 d . . . . .
O11 O 0.77326(12) 0.29256(9) 0.34603(8) 0.0329(3) Uani 1 1 d . . . . .
H11 H 0.7508 0.3358 0.3291 0.049 Uiso 1 1 calc R U . . .
O12 O 0.92450(11) 0.37168(8) 0.23405(9) 0.0345(3) Uani 1 1 d . . . . .
O13 O 1.07698(11) 0.20074(9) 0.31077(8) 0.0332(3) Uani 1 1 d . . . . .
O14 O 1.00231(13) 0.23525(12) 0.35877(10) 0.0487(5) Uani 1 1 d . . . . .
O15 O 1.23984(10) 0.27895(8) 0.08461(8) 0.0274(3) Uani 1 1 d . . . . .
O16 O 1.25215(10) 0.26918(9) 0.15897(8) 0.0323(3) Uani 1 1 d . . . . .
N2 N 1.07967(13) 0.42708(9) 0.06203(10) 0.0270(3) Uani 1 1 d . . . . .
C011 C 1.14931(13) 0.24632(10) 0.10184(10) 0.0214(4) Uani 1 1 d . . . . .
C75 C 0.80125(18) 0.08810(13) 0.04914(15) 0.0381(5) Uani 1 1 d . . . . .
C76 C 0.74205(17) 0.06224(12) 0.12757(15) 0.0369(5) Uani 1 1 d . . . . .
C77 C 0.80079(17) 0.00837(12) 0.17327(15) 0.0372(5) Uani 1 1 d . . . . .
C78 C 0.89579(18) 0.00157(12) 0.12275(15) 0.0367(5) Uani 1 1 d . . . . .
C79 C 0.89680(18) 0.05077(12) 0.04621(14) 0.0366(5) Uani 1 1 d . . . . .
C80 C 0.98066(18) 0.08854(12) -0.00353(13) 0.0347(5) Uani 1 1 d . . . . .
C81 C 0.97321(17) 0.16489(12) -0.05246(12) 0.0321(5) Uani 1 1 d . . . . .
C82 C 0.88214(17) 0.20109(13) -0.04953(12) 0.0332(5) Uani 1 1 d . . . . .
C83 C 0.79452(18) 0.16155(13) 0.00235(14) 0.0367(5) Uani 1 1 d . . . . .
C84 C 0.72737(16) 0.21184(13) 0.03267(13) 0.0334(5) Uani 1 1 d . . . . .
C85 C 0.67067(15) 0.18701(12) 0.10797(14) 0.0333(5) Uani 1 1 d . . . . .
C86 C 0.67743(16) 0.11045(13) 0.15681(14) 0.0360(5) Uani 1 1 d . . . . .
C87 C 0.66935(15) 0.10746(12) 0.23236(14) 0.0337(5) Uani 1 1 d . . . . .
C88 C 0.72505(16) 0.05587(12) 0.27637(13) 0.0342(5) Uani 1 1 d . . . . .
C89 C 0.79196(17) 0.00543(11) 0.24604(14) 0.0353(5) Uani 1 1 d . . . . .
C90 C 0.87910(17) -0.00424(11) 0.27093(13) 0.0343(5) Uani 1 1 d . . . . .
C91 C 0.97090(17) -0.01087(11) 0.22218(14) 0.0339(5) Uani 1 1 d . . . . .
C92 C 0.97946(17) -0.00817(11) 0.14688(14) 0.0349(5) Uani 1 1 d . . . . .
C93 C 1.06733(17) 0.03113(11) 0.09494(13) 0.0328(5) Uani 1 1 d . . . . .
C94 C 1.06756(16) 0.07841(12) 0.02129(13) 0.0316(4) Uani 1 1 d . . . . .
C95 C 1.11329(15) 0.14901(12) -0.01199(12) 0.0286(4) Uani 1 1 d . . . . .
C96 C 1.05546(16) 0.20208(12) -0.05731(11) 0.0296(4) Uani 1 1 d . . . . .
C97 C 1.04313(15) 0.27333(11) -0.05819(11) 0.0260(4) Uani 1 1 d . . . . .
C98 C 0.94821(16) 0.31016(11) -0.05246(11) 0.0274(4) Uani 1 1 d . . . . .
C99 C 0.86963(17) 0.27533(12) -0.05021(12) 0.0305(4) Uani 1 1 d . . . . .
C100 C 0.77485(16) 0.28187(12) -0.00007(12) 0.0310(4) Uani 1 1 d . . . . .
C101 C 0.76505(15) 0.32306(11) 0.04394(12) 0.0278(4) Uani 1 1 d . . . . .
C102 C 0.70593(14) 0.29758(11) 0.12213(12) 0.0268(4) Uani 1 1 d . . . . .
C103 C 0.65941(14) 0.23122(12) 0.15323(13) 0.0309(4) Uani 1 1 d . . . . .
C104 C 0.65873(14) 0.18272(12) 0.22985(13) 0.0300(4) Uani 1 1 d . . . . .
C105 C 0.70530(14) 0.20382(11) 0.26912(11) 0.0270(4) Uani 1 1 d . . . . .
C106 C 0.76051(15) 0.14942(12) 0.31669(11) 0.0283(4) Uani 1 1 d . . . . .
C107 C 0.77094(16) 0.07693(12) 0.31968(12) 0.0322(4) Uani 1 1 d . . . . .
C108 C 0.86574(16) 0.04034(11) 0.31617(12) 0.0316(4) Uani 1 1 d . . . . .
C109 C 0.94380(16) 0.07837(11) 0.30900(11) 0.0286(4) Uani 1 1 d . . . . .
C110 C 1.03896(15) 0.07128(11) 0.25876(12) 0.0282(4) Uani 1 1 d . . . . .
C111 C 1.05311(16) 0.02702(11) 0.21691(13) 0.0299(4) Uani 1 1 d . . . . .
C112 C 1.11210(15) 0.05293(11) 0.13888(13) 0.0294(4) Uani 1 1 d . . . . .
C113 C 1.15390(14) 0.12163(11) 0.10728(12) 0.0254(4) Uani 1 1 d . . . . .
C114 C 1.15419(14) 0.17055(11) 0.03095(11) 0.0250(4) Uani 1 1 d . . . . .
C115 C 1.14329(13) 0.24521(11) 0.02710(11) 0.0232(4) Uani 1 1 d . . . . .
C116 C 1.09135(14) 0.29608(10) -0.01806(10) 0.0225(4) Uani 1 1 d . . . . .
C117 C 1.03959(14) 0.36524(10) -0.00493(10) 0.0235(4) Uani 1 1 d . . . . .
C118 C 0.93646(15) 0.35558(10) -0.00837(11) 0.0238(4) Uani 1 1 d . . . . .
C119 C 0.84517(15) 0.36377(10) 0.03654(11) 0.0252(4) Uani 1 1 d . . . . .
C120 C 0.81882(14) 0.38109(10) 0.10746(11) 0.0246(4) Uani 1 1 d . . . . .
C121 C 0.74785(14) 0.32154(11) 0.16571(12) 0.0248(4) Uani 1 1 d . . . . .
C122 C 0.75061(14) 0.27459(11) 0.23756(11) 0.0241(4) Uani 1 1 d . . . . .
C123 C 0.82121(14) 0.26921(11) 0.28446(11) 0.0252(4) Uani 1 1 d . . . . .
C124 C 0.84012(14) 0.18605(11) 0.31490(10) 0.0251(4) Uani 1 1 d . . . . .
C125 C 0.93022(15) 0.15218(11) 0.30858(10) 0.0256(4) Uani 1 1 d . . . . .
C126 C 1.02587(14) 0.19293(11) 0.26372(11) 0.0244(4) Uani 1 1 d . . . . .
C127 C 1.08619(14) 0.14071(11) 0.22628(11) 0.0253(4) Uani 1 1 d . . . . .
C128 C 1.14212(13) 0.16535(11) 0.15239(11) 0.0232(4) Uani 1 1 d . . . . .
C130 C 1.06158(13) 0.29247(10) 0.13173(10) 0.0197(3) Uani 1 1 d . . . . .
C131 C 1.00554(13) 0.26784(10) 0.20472(10) 0.0203(3) Uani 1 1 d . . . . .
C132 C 0.91887(14) 0.31026(11) 0.23819(10) 0.0232(4) Uani 1 1 d . . . . .
C133 C 1.05405(13) 0.36592(10) 0.06866(10) 0.0216(4) Uani 1 1 d . . . . .
C134 C 1.11083(17) 0.43559(13) 0.12115(13) 0.0336(5) Uani 1 1 d . . . . .
H13A H 1.1180 0.3864 0.1602 0.040 Uiso 1 1 calc R U . . .
H13B H 1.0598 0.4642 0.1465 0.040 Uiso 1 1 calc R U . . .
C135 C 1.20628(18) 0.47409(12) 0.08919(15) 0.0393(5) Uani 1 1 d . . . . .
C136 C 1.27336(19) 0.47605(14) 0.02092(18) 0.0501(7) Uani 1 1 d . . . . .
H136 H 1.2593 0.4529 -0.0082 0.060 Uiso 1 1 calc R U . . .
C137 C 1.3608(2) 0.51152(18) -0.0051(3) 0.0784(12) Uani 1 1 d . . . . .
H137 H 1.4061 0.5135 -0.0524 0.094 Uiso 1 1 calc R U . . .
C138 C 1.3820(3) 0.54442(19) 0.0387(3) 0.0895(16) Uani 1 1 d . . . . .
H138 H 1.4419 0.5687 0.0213 0.107 Uiso 1 1 calc R U . . .
C139 C 1.3181(3) 0.5415(2) 0.1047(3) 0.0888(15) Uani 1 1 d . . . . .
H139 H 1.3336 0.5634 0.1344 0.107 Uiso 1 1 calc R U . . .
C140 C 1.2291(3) 0.50721(16) 0.1314(2) 0.0623(9) Uani 1 1 d . . . . .
H140 H 1.1842 0.5065 0.1784 0.075 Uiso 1 1 calc R U . . .
C141 C 1.0500(2) 0.26399(19) 0.39354(17) 0.0555(8) Uani 1 1 d . . . . .
C142 C 1.1111(3) 0.3297(3) 0.3276(2) 0.0871(13) Uani 1 1 d . . . . .
H14A H 1.1568 0.3121 0.2893 0.131 Uiso 1 1 calc R U . . .
H14B H 1.1478 0.3503 0.3485 0.131 Uiso 1 1 calc R U . . .
H14C H 1.0668 0.3679 0.3038 0.131 Uiso 1 1 calc R U . . .
C143 C 1.1177(3) 0.2097(3) 0.4321(2) 0.1073(18) Uani 1 1 d . . . . .
H14D H 1.0808 0.1676 0.4729 0.161 Uiso 1 1 calc R U . . .
H14E H 1.1496 0.2328 0.4540 0.161 Uiso 1 1 calc R U . . .
H14F H 1.1675 0.1928 0.3950 0.161 Uiso 1 1 calc R U . . .
C144 C 0.9675(2) 0.2942(3) 0.4425(2) 0.0770(11) Uani 1 1 d . . . . .
H14G H 0.9290 0.3305 0.4108 0.115 Uiso 1 1 calc R U . . .
H14H H 0.9937 0.3178 0.4672 0.115 Uiso 1 1 calc R U . . .
H14I H 0.9255 0.2540 0.4816 0.115 Uiso 1 1 calc R U . . .
C145 C 1.35443(15) 0.24680(14) 0.15577(13) 0.0356(5) Uani 1 1 d . . . . .
C146 C 1.42024(17) 0.30649(15) 0.09173(16) 0.0435(6) Uani 1 1 d . . . . .
H14J H 1.4125 0.3118 0.0427 0.065 Uiso 1 1 calc R U . . .
H14K H 1.4886 0.2930 0.0918 0.065 Uiso 1 1 calc R U . . .
H14L H 1.4022 0.3533 0.0992 0.065 Uiso 1 1 calc R U . . .
C147 C 1.3561(2) 0.2407(2) 0.23412(17) 0.0654(9) Uani 1 1 d . . . . .
H14M H 1.3333 0.2876 0.2405 0.098 Uiso 1 1 calc R U . . .
H14N H 1.4231 0.2291 0.2385 0.098 Uiso 1 1 calc R U . . .
H14O H 1.3131 0.2015 0.2738 0.098 Uiso 1 1 calc R U . . .
C148 C 1.37792(19) 0.17319(14) 0.14700(17) 0.0480(6) Uani 1 1 d . . . . .
H14P H 1.3328 0.1366 0.1886 0.072 Uiso 1 1 calc R U . . .
H14Q H 1.4453 0.1575 0.1487 0.072 Uiso 1 1 calc R U . . .
H14R H 1.3709 0.1778 0.0980 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C49 1.418(2) . ?
O1 H1 0.8400 . ?
O2 C52 1.206(2) . ?
O3 C55 1.405(2) . ?
O3 H3 0.8400 . ?
O4 C56 1.203(2) . ?
O5 C43 1.429(2) . ?
O5 O6 1.491(2) . ?
O6 C71 1.434(3) . ?
O7 C46 1.428(2) . ?
O7 O8 1.481(2) . ?
O8 C67 1.459(2) . ?
N1 C59 1.266(2) . ?
N1 C60 1.463(3) . ?
C1 C9 1.394(3) . ?
C1 C2 1.440(4) . ?
C1 C5 1.456(4) . ?
C2 C12 1.390(4) . ?
C2 C3 1.454(4) . ?
C3 C15 1.391(4) . ?
C3 C4 1.444(4) . ?
C4 C18 1.395(4) . ?
C4 C5 1.453(3) . ?
C5 C6 1.391(4) . ?
C6 C7 1.448(3) . ?
C6 C20 1.450(3) . ?
C7 C8 1.395(3) . ?
C7 C22 1.443(3) . ?
C8 C25 1.447(3) . ?
C8 C9 1.453(3) . ?
C9 C10 1.443(3) . ?
C10 C11 1.390(3) . ?
C10 C26 1.447(3) . ?
C11 C29 1.448(3) . ?
C11 C12 1.449(3) . ?
C12 C13 1.446(4) . ?
C13 C14 1.396(4) . ?
C13 C30 1.446(3) . ?
C14 C15 1.445(4) . ?
C14 C33 1.449(3) . ?
C15 C16 1.452(4) . ?
C16 C17 1.386(4) . ?
C16 C34 1.448(3) . ?
C17 C37 1.446(3) . ?
C17 C18 1.457(4) . ?
C18 C19 1.438(4) . ?
C19 C20 1.393(3) . ?
C19 C38 1.456(3) . ?
C20 C21 1.439(3) . ?
C21 C40 1.395(3) . ?
C21 C22 1.444(3) . ?
C22 C23 1.395(3) . ?
C23 C42 1.437(3) . ?
C23 C24 1.439(3) . ?
C24 C25 1.394(3) . ?
C24 C44 1.437(3) . ?
C25 C26 1.434(3) . ?
C26 C27 1.400(3) . ?
C27 C45 1.434(3) . ?
C27 C28 1.444(3) . ?
C28 C29 1.392(3) . ?
C28 C47 1.437(3) . ?
C29 C30 1.442(3) . ?
C30 C31 1.393(3) . ?
C31 C48 1.430(3) . ?
C31 C32 1.444(3) . ?
C32 C33 1.395(3) . ?
C32 C50 1.444(3) . ?
C33 C34 1.428(4) . ?
C34 C35 1.388(3) . ?
C35 C36 1.440(3) . ?
C35 C51 1.447(3) . ?
C36 C37 1.385(3) . ?
C36 C53 1.449(3) . ?
C37 C38 1.437(4) . ?
C38 C39 1.383(3) . ?
C39 C40 1.445(3) . ?
C39 C54 1.455(3) . ?
C40 C41 1.427(3) . ?
C41 C42 1.358(3) . ?
C41 C55 1.531(3) . ?
C42 C43 1.530(3) . ?
C43 C44 1.515(3) . ?
C43 C57 1.544(3) . ?
C44 C45 1.355(3) . ?
C45 C46 1.514(3) . ?
C46 C47 1.531(3) . ?
C46 C58 1.542(3) . ?
C47 C48 1.357(3) . ?
C48 C49 1.533(3) . ?
C49 C59 1.551(3) . ?
C49 C50 1.557(3) . ?
C50 C51 1.364(3) . ?
C51 C52 1.505(3) . ?
C52 C53 1.514(3) . ?
C53 C54 1.370(3) . ?
C54 C55 1.556(3) . ?
C55 C56 1.549(3) . ?
C56 C57 1.522(3) . ?
C57 C58 1.345(3) . ?
C58 C59 1.508(3) . ?
C60 C61 1.513(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.378(4) . ?
C61 C66 1.391(4) . ?
C62 C63 1.396(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.395(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.355(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C70 1.500(3) . ?
C67 C68 1.505(3) . ?
C67 C69 1.519(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C73 1.504(4) . ?
C71 C74 1.511(4) . ?
C71 C72 1.543(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O9 C117 1.415(2) . ?
O9 H9 0.8400 . ?
O10 C120 1.201(2) . ?
O11 C123 1.418(2) . ?
O11 H11 0.8400 . ?
O12 C132 1.200(2) . ?
O13 C126 1.425(2) . ?
O13 O14 1.477(2) . ?
O14 C141 1.419(3) . ?
O15 C011 1.427(2) . ?
O15 O16 1.4793(19) . ?
O16 C145 1.461(2) . ?
N2 C133 1.265(2) . ?
N2 C134 1.460(3) . ?
C011 C128 1.514(3) . ?
C011 C115 1.527(3) . ?
C011 C130 1.545(3) . ?
C75 C83 1.388(4) . ?
C75 C76 1.443(4) . ?
C75 C79 1.454(3) . ?
C76 C86 1.394(3) . ?
C76 C77 1.455(3) . ?
C77 C89 1.392(4) . ?
C77 C78 1.443(3) . ?
C78 C92 1.394(3) . ?
C78 C79 1.441(4) . ?
C79 C80 1.389(3) . ?
C80 C94 1.445(3) . ?
C80 C81 1.445(3) . ?
C81 C82 1.390(3) . ?
C81 C96 1.448(3) . ?
C82 C99 1.449(3) . ?
C82 C83 1.452(3) . ?
C83 C84 1.451(3) . ?
C84 C85 1.384(3) . ?
C84 C100 1.451(3) . ?
C85 C86 1.446(3) . ?
C85 C103 1.448(3) . ?
C86 C87 1.449(3) . ?
C87 C88 1.390(3) . ?
C87 C104 1.457(3) . ?
C88 C107 1.445(3) . ?
C88 C89 1.451(3) . ?
C89 C90 1.450(3) . ?
C90 C91 1.394(3) . ?
C90 C108 1.449(3) . ?
C91 C92 1.445(3) . ?
C91 C111 1.453(3) . ?
C92 C93 1.453(3) . ?
C93 C94 1.389(3) . ?
C93 C112 1.454(3) . ?
C94 C95 1.448(3) . ?
C95 C114 1.396(3) . ?
C95 C96 1.436(3) . ?
C96 C97 1.388(3) . ?
C97 C116 1.435(3) . ?
C97 C98 1.440(3) . ?
C98 C99 1.394(3) . ?
C98 C118 1.448(3) . ?
C99 C100 1.436(3) . ?
C100 C101 1.382(3) . ?
C101 C102 1.439(3) . ?
C101 C119 1.445(3) . ?
C102 C103 1.386(3) . ?
C102 C121 1.447(3) . ?
C103 C104 1.440(3) . ?
C104 C105 1.384(3) . ?
C105 C106 1.445(3) . ?
C105 C122 1.451(3) . ?
C106 C107 1.399(3) . ?
C106 C124 1.433(3) . ?
C107 C108 1.439(3) . ?
C108 C109 1.388(3) . ?
C109 C125 1.442(3) . ?
C109 C110 1.443(3) . ?
C110 C111 1.387(3) . ?
C110 C127 1.440(3) . ?
C111 C112 1.436(3) . ?
C112 C113 1.393(3) . ?
C113 C128 1.437(3) . ?
C113 C114 1.439(3) . ?
C114 C115 1.436(3) . ?
C115 C116 1.362(3) . ?
C116 C117 1.532(3) . ?
C117 C133 1.549(3) . ?
C117 C118 1.553(3) . ?
C118 C119 1.364(3) . ?
C119 C120 1.504(3) . ?
C120 C121 1.520(3) . ?
C121 C122 1.370(3) . ?
C122 C123 1.552(3) . ?
C123 C124 1.524(3) . ?
C123 C132 1.557(3) . ?
C124 C125 1.359(3) . ?
C125 C126 1.529(3) . ?
C126 C127 1.519(3) . ?
C126 C131 1.536(3) . ?
C127 C128 1.360(3) . ?
C130 C131 1.347(3) . ?
C130 C133 1.511(3) . ?
C131 C132 1.518(3) . ?
C134 C135 1.503(3) . ?
C134 H13A 0.9900 . ?
C134 H13B 0.9900 . ?
C135 C136 1.386(4) . ?
C135 C140 1.388(4) . ?
C136 C137 1.385(4) . ?
C136 H136 0.9500 . ?
C137 C138 1.401(6) . ?
C137 H137 0.9500 . ?
C138 C139 1.329(7) . ?
C138 H138 0.9500 . ?
C139 C140 1.392(5) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C143 1.479(5) . ?
C141 C144 1.494(4) . ?
C141 C142 1.565(5) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C143 H14D 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 0.9800 . ?
C145 C148 1.511(4) . ?
C145 C146 1.517(3) . ?
C145 C147 1.524(3) . ?
C146 H14J 0.9800 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9800 . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C148 H14P 0.9800 . ?
C148 H14Q 0.9800 . ?
C148 H14R 0.9800 . ?

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
_geom_angle_publ_flag
C49 O1 H1 109.5 . . ?
C55 O3 H3 109.5 . . ?
C43 O5 O6 102.88(13) . . ?
C71 O6 O5 108.16(15) . . ?
C46 O7 O8 105.43(13) . . ?
C67 O8 O7 107.28(14) . . ?
C59 N1 C60 121.99(18) . . ?
C9 C1 C2 120.0(2) . . ?
C9 C1 C5 119.6(2) . . ?
C2 C1 C5 108.3(2) . . ?
C12 C2 C1 119.9(2) . . ?
C12 C2 C3 120.1(2) . . ?
C1 C2 C3 107.9(2) . . ?
C15 C3 C4 120.6(2) . . ?
C15 C3 C2 119.4(3) . . ?
C4 C3 C2 108.2(2) . . ?
C18 C4 C3 120.0(2) . . ?
C18 C4 C5 119.8(2) . . ?
C3 C4 C5 108.1(2) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 C1 120.2(2) . . ?
C4 C5 C1 107.5(2) . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 C20 120.2(2) . . ?
C7 C6 C20 107.5(2) . . ?
C8 C7 C22 119.75(19) . . ?
C8 C7 C6 119.8(2) . . ?
C22 C7 C6 108.1(2) . . ?
C7 C8 C25 120.30(19) . . ?
C7 C8 C9 120.1(2) . . ?
C25 C8 C9 107.5(2) . . ?
C1 C9 C10 120.1(2) . . ?
C1 C9 C8 120.1(2) . . ?
C10 C9 C8 108.08(18) . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 C26 120.1(2) . . ?
C9 C10 C26 107.8(2) . . ?
C10 C11 C29 119.96(19) . . ?
C10 C11 C12 119.6(2) . . ?
C29 C11 C12 108.0(2) . . ?
C2 C12 C13 120.3(2) . . ?
C2 C12 C11 120.3(2) . . ?
C13 C12 C11 107.7(2) . . ?
C14 C13 C30 119.8(2) . . ?
C14 C13 C12 119.6(2) . . ?
C30 C13 C12 108.2(2) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 C33 119.7(2) . . ?
C15 C14 C33 107.8(2) . . ?
C3 C15 C14 120.4(2) . . ?
C3 C15 C16 119.5(3) . . ?
C14 C15 C16 108.2(2) . . ?
C17 C16 C34 119.9(2) . . ?
C17 C16 C15 120.3(2) . . ?
C34 C16 C15 107.0(2) . . ?
C16 C17 C37 119.6(2) . . ?
C16 C17 C18 120.1(2) . . ?
C37 C17 C18 107.4(2) . . ?
C4 C18 C19 120.1(2) . . ?
C4 C18 C17 119.5(3) . . ?
C19 C18 C17 108.1(2) . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 C38 119.4(2) . . ?
C18 C19 C38 108.1(2) . . ?
C19 C20 C21 119.8(2) . . ?
C19 C20 C6 119.7(2) . . ?
C21 C20 C6 108.34(19) . . ?
C40 C21 C20 120.8(2) . . ?
C40 C21 C22 118.83(19) . . ?
C20 C21 C22 108.0(2) . . ?
C23 C22 C7 120.1(2) . . ?
C23 C22 C21 118.52(18) . . ?
C7 C22 C21 108.13(19) . . ?
C22 C23 C42 121.10(19) . . ?
C22 C23 C24 119.94(19) . . ?
C42 C23 C24 108.77(17) . . ?
C25 C24 C44 120.73(19) . . ?
C25 C24 C23 120.43(18) . . ?
C44 C24 C23 108.65(17) . . ?
C24 C25 C26 119.27(18) . . ?
C24 C25 C8 119.46(19) . . ?
C26 C25 C8 108.33(18) . . ?
C27 C26 C25 118.81(18) . . ?
C27 C26 C10 119.8(2) . . ?
C25 C26 C10 108.32(18) . . ?
C26 C27 C45 121.13(19) . . ?
C26 C27 C28 119.98(18) . . ?
C45 C27 C28 108.59(17) . . ?
C29 C28 C47 120.90(19) . . ?
C29 C28 C27 119.98(19) . . ?
C47 C28 C27 108.57(17) . . ?
C28 C29 C30 118.93(19) . . ?
C28 C29 C11 120.1(2) . . ?
C30 C29 C11 108.0(2) . . ?
C31 C30 C29 118.68(19) . . ?
C31 C30 C13 120.2(2) . . ?
C29 C30 C13 108.0(2) . . ?
C30 C31 C48 121.57(19) . . ?
C30 C31 C32 120.2(2) . . ?
C48 C31 C32 107.71(18) . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 C50 122.1(2) . . ?
C31 C32 C50 109.08(18) . . ?
C32 C33 C34 119.2(2) . . ?
C32 C33 C14 120.5(2) . . ?
C34 C33 C14 107.9(2) . . ?
C35 C34 C33 118.5(2) . . ?
C35 C34 C16 120.0(2) . . ?
C33 C34 C16 109.0(2) . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 C51 121.7(2) . . ?
C36 C35 C51 109.07(19) . . ?
C37 C36 C35 119.8(2) . . ?
C37 C36 C53 122.3(2) . . ?
C35 C36 C53 108.70(18) . . ?
C36 C37 C38 118.4(2) . . ?
C36 C37 C17 120.6(2) . . ?
C38 C37 C17 108.7(2) . . ?
C39 C38 C37 119.18(19) . . ?
C39 C38 C19 120.4(2) . . ?
C37 C38 C19 107.7(2) . . ?
C38 C39 C40 120.15(19) . . ?
C38 C39 C54 122.2(2) . . ?
C40 C39 C54 108.90(18) . . ?
C21 C40 C41 121.7(2) . . ?
C21 C40 C39 119.3(2) . . ?
C41 C40 C39 107.91(18) . . ?
C42 C41 C40 119.33(18) . . ?
C42 C41 C55 124.88(18) . . ?
C40 C41 C55 109.83(18) . . ?
C41 C42 C23 120.25(18) . . ?
C41 C42 C43 123.88(17) . . ?
C23 C42 C43 109.40(17) . . ?
O5 C43 C44 108.31(14) . . ?
O5 C43 C42 113.24(16) . . ?
C44 C43 C42 101.66(15) . . ?
O5 C43 C57 112.22(15) . . ?
C44 C43 C57 111.49(16) . . ?
C42 C43 C57 109.46(15) . . ?
C45 C44 C24 120.23(17) . . ?
C45 C44 C43 122.60(17) . . ?
C24 C44 C43 109.93(17) . . ?
C44 C45 C27 119.73(17) . . ?
C44 C45 C46 122.54(16) . . ?
C27 C45 C46 110.20(17) . . ?
O7 C46 C45 116.36(15) . . ?
O7 C46 C47 106.23(15) . . ?
C45 C46 C47 101.52(15) . . ?
O7 C46 C58 110.66(14) . . ?
C45 C46 C58 111.87(16) . . ?
C47 C46 C58 109.47(15) . . ?
C48 C47 C28 120.28(18) . . ?
C48 C47 C46 123.51(17) . . ?
C28 C47 C46 109.54(17) . . ?
C47 C48 C31 119.38(18) . . ?
C47 C48 C49 124.92(18) . . ?
C31 C48 C49 109.91(17) . . ?
O1 C49 C48 109.77(16) . . ?
O1 C49 C59 109.72(16) . . ?
C48 C49 C59 108.83(16) . . ?
O1 C49 C50 108.26(16) . . ?
C48 C49 C50 99.09(15) . . ?
C59 C49 C50 120.47(17) . . ?
C51 C50 C32 118.3(2) . . ?
C51 C50 C49 131.08(19) . . ?
C32 C50 C49 107.69(18) . . ?
C50 C51 C35 119.9(2) . . ?
C50 C51 C52 128.16(18) . . ?
C35 C51 C52 106.01(19) . . ?
O2 C52 C51 127.7(2) . . ?
O2 C52 C53 128.4(2) . . ?
C51 C52 C53 103.85(17) . . ?
C54 C53 C36 119.22(19) . . ?
C54 C53 C52 129.02(18) . . ?
C36 C53 C52 105.89(19) . . ?
C53 C54 C39 118.37(19) . . ?
C53 C54 C55 130.99(18) . . ?
C39 C54 C55 107.39(18) . . ?
O3 C55 C41 109.00(17) . . ?
O3 C55 C56 110.31(16) . . ?
C41 C55 C56 110.66(16) . . ?
O3 C55 C54 111.08(16) . . ?
C41 C55 C54 99.45(15) . . ?
C56 C55 C54 115.73(17) . . ?
O4 C56 C57 122.51(18) . . ?
O4 C56 C55 119.28(17) . . ?
C57 C56 C55 118.10(15) . . ?
C58 C57 C56 125.09(17) . . ?
C58 C57 C43 122.27(16) . . ?
C56 C57 C43 112.63(16) . . ?
C57 C58 C59 128.31(17) . . ?
C57 C58 C46 121.94(17) . . ?
C59 C58 C46 109.70(16) . . ?
N1 C59 C58 126.06(18) . . ?
N1 C59 C49 114.21(18) . . ?
C58 C59 C49 117.75(15) . . ?
N1 C60 C61 111.26(19) . . ?
N1 C60 H60A 109.4 . . ?
C61 C60 H60A 109.4 . . ?
N1 C60 H60B 109.4 . . ?
C61 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C62 C61 C66 119.3(2) . . ?
C62 C61 C60 122.3(2) . . ?
C66 C61 C60 118.3(2) . . ?
C61 C62 C63 120.6(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C64 C63 C62 119.2(3) . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C65 C64 C63 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C64 C65 C66 120.8(3) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 119.9(3) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
O8 C67 C70 110.57(17) . . ?
O8 C67 C68 109.71(19) . . ?
C70 C67 C68 113.2(2) . . ?
O8 C67 C69 100.83(19) . . ?
C70 C67 C69 110.1(2) . . ?
C68 C67 C69 111.8(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O6 C71 C73 112.4(2) . . ?
O6 C71 C74 101.2(2) . . ?
C73 C71 C74 113.0(3) . . ?
O6 C71 C72 108.8(2) . . ?
C73 C71 C72 110.3(2) . . ?
C74 C71 C72 110.8(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C117 O9 H9 109.5 . . ?
C123 O11 H11 109.5 . . ?
C126 O13 O14 103.16(14) . . ?
C141 O14 O13 108.57(17) . . ?
C011 O15 O16 105.89(13) . . ?
C145 O16 O15 106.88(14) . . ?
C133 N2 C134 122.30(18) . . ?
O15 C011 C128 115.91(15) . . ?
O15 C011 C115 106.43(14) . . ?
C128 C011 C115 101.65(15) . . ?
O15 C011 C130 111.06(15) . . ?
C128 C011 C130 111.92(15) . . ?
C115 C011 C130 109.11(14) . . ?
C83 C75 C76 120.0(2) . . ?
C83 C75 C79 119.6(2) . . ?
C76 C75 C79 108.1(2) . . ?
C86 C76 C75 120.5(2) . . ?
C86 C76 C77 119.9(2) . . ?
C75 C76 C77 107.8(2) . . ?
C89 C77 C78 120.5(2) . . ?
C89 C77 C76 119.6(2) . . ?
C78 C77 C76 108.0(2) . . ?
C92 C78 C79 119.8(2) . . ?
C92 C78 C77 119.9(2) . . ?
C79 C78 C77 108.3(2) . . ?
C80 C79 C78 120.3(2) . . ?
C80 C79 C75 120.0(2) . . ?
C78 C79 C75 107.9(2) . . ?
C79 C80 C94 120.0(2) . . ?
C79 C80 C81 120.2(2) . . ?
C94 C80 C81 108.15(19) . . ?
C82 C81 C80 120.2(2) . . ?
C82 C81 C96 119.74(19) . . ?
C80 C81 C96 107.76(19) . . ?
C81 C82 C99 119.91(19) . . ?
C81 C82 C83 119.7(2) . . ?
C99 C82 C83 107.9(2) . . ?
C75 C83 C84 119.6(2) . . ?
C75 C83 C82 120.4(2) . . ?
C84 C83 C82 108.0(2) . . ?
C85 C84 C83 120.4(2) . . ?
C85 C84 C100 119.7(2) . . ?
C83 C84 C100 107.4(2) . . ?
C84 C85 C86 120.1(2) . . ?
C84 C85 C103 119.6(2) . . ?
C86 C85 C103 107.9(2) . . ?
C76 C86 C85 119.4(2) . . ?
C76 C86 C87 120.1(2) . . ?
C85 C86 C87 107.93(19) . . ?
C88 C87 C86 120.2(2) . . ?
C88 C87 C104 119.4(2) . . ?
C86 C87 C104 108.0(2) . . ?
C87 C88 C107 120.0(2) . . ?
C87 C88 C89 119.7(2) . . ?
C107 C88 C89 108.0(2) . . ?
C77 C89 C90 119.6(2) . . ?
C77 C89 C88 120.5(2) . . ?
C90 C89 C88 107.7(2) . . ?
C91 C90 C108 120.1(2) . . ?
C91 C90 C89 120.0(2) . . ?
C108 C90 C89 107.9(2) . . ?
C90 C91 C92 120.2(2) . . ?
C90 C91 C111 119.8(2) . . ?
C92 C91 C111 108.0(2) . . ?
C78 C92 C91 119.9(2) . . ?
C78 C92 C93 120.0(2) . . ?
C91 C92 C93 107.88(19) . . ?
C94 C93 C92 119.8(2) . . ?
C94 C93 C112 119.94(19) . . ?
C92 C93 C112 107.73(19) . . ?
C93 C94 C80 120.1(2) . . ?
C93 C94 C95 120.03(19) . . ?
C80 C94 C95 107.70(19) . . ?
C114 C95 C96 118.71(18) . . ?
C114 C95 C94 119.91(19) . . ?
C96 C95 C94 108.24(18) . . ?
C97 C96 C95 119.32(18) . . ?
C97 C96 C81 120.1(2) . . ?
C95 C96 C81 108.14(19) . . ?
C96 C97 C116 121.31(18) . . ?
C96 C97 C98 120.41(19) . . ?
C116 C97 C98 107.31(17) . . ?
C99 C98 C97 119.52(19) . . ?
C99 C98 C118 122.06(19) . . ?
C97 C98 C118 109.28(17) . . ?
C98 C99 C100 119.11(19) . . ?
C98 C99 C82 120.2(2) . . ?
C100 C99 C82 108.0(2) . . ?
C101 C100 C99 118.42(19) . . ?
C101 C100 C84 120.3(2) . . ?
C99 C100 C84 108.67(19) . . ?
C100 C101 C102 120.21(19) . . ?
C100 C101 C119 121.9(2) . . ?
C102 C101 C119 108.97(17) . . ?
C103 C102 C101 119.61(19) . . ?
C103 C102 C121 122.15(19) . . ?
C101 C102 C121 108.81(17) . . ?
C102 C103 C104 118.49(18) . . ?
C102 C103 C85 120.6(2) . . ?
C104 C103 C85 108.58(19) . . ?
C105 C104 C103 118.83(18) . . ?
C105 C104 C87 120.85(19) . . ?
C103 C104 C87 107.57(19) . . ?
C104 C105 C106 119.47(19) . . ?
C104 C105 C122 122.54(19) . . ?
C106 C105 C122 109.06(17) . . ?
C107 C106 C124 121.62(19) . . ?
C107 C106 C105 120.05(19) . . ?
C124 C106 C105 107.42(17) . . ?
C106 C107 C108 118.70(19) . . ?
C106 C107 C88 120.2(2) . . ?
C108 C107 C88 108.3(2) . . ?
C109 C108 C107 119.0(2) . . ?
C109 C108 C90 119.8(2) . . ?
C107 C108 C90 108.12(19) . . ?
C108 C109 C125 121.09(19) . . ?
C108 C109 C110 120.1(2) . . ?
C125 C109 C110 108.95(18) . . ?
C111 C110 C127 121.01(19) . . ?
C111 C110 C109 120.48(19) . . ?
C127 C110 C109 108.35(18) . . ?
C110 C111 C112 119.05(19) . . ?
C110 C111 C91 119.7(2) . . ?
C112 C111 C91 108.15(19) . . ?
C113 C112 C111 119.22(19) . . ?
C113 C112 C93 119.80(19) . . ?
C111 C112 C93 108.20(19) . . ?
C112 C113 C128 121.02(18) . . ?
C112 C113 C114 120.22(18) . . ?
C128 C113 C114 108.23(17) . . ?
C95 C114 C115 120.97(18) . . ?
C95 C114 C113 120.06(18) . . ?
C115 C114 C113 109.06(16) . . ?
C116 C115 C114 120.15(17) . . ?
C116 C115 C011 123.82(17) . . ?
C114 C115 C011 109.32(16) . . ?
C115 C116 C97 119.30(17) . . ?
C115 C116 C117 124.87(16) . . ?
C97 C116 C117 110.10(16) . . ?
O9 C117 C116 109.93(15) . . ?
O9 C117 C133 109.81(15) . . ?
C116 C117 C133 108.72(15) . . ?
O9 C117 C118 108.00(15) . . ?
C116 C117 C118 98.98(14) . . ?
C133 C117 C118 120.69(16) . . ?
C119 C118 C98 118.10(18) . . ?
C119 C118 C117 131.31(17) . . ?
C98 C118 C117 107.69(17) . . ?
C118 C119 C101 120.06(18) . . ?
C118 C119 C120 127.76(18) . . ?
C101 C119 C120 106.36(17) . . ?
O10 C120 C119 128.36(19) . . ?
O10 C120 C121 128.14(19) . . ?
C119 C120 C121 103.50(16) . . ?
C122 C121 C102 119.44(18) . . ?
C122 C121 C120 128.73(17) . . ?
C102 C121 C120 105.94(17) . . ?
C121 C122 C105 118.25(18) . . ?
C121 C122 C123 130.99(17) . . ?
C105 C122 C123 107.50(16) . . ?
O11 C123 C124 109.80(16) . . ?
O11 C123 C122 110.98(16) . . ?
C124 C123 C122 99.52(15) . . ?
O11 C123 C132 109.48(15) . . ?
C124 C123 C132 110.87(16) . . ?
C122 C123 C132 115.77(15) . . ?
C125 C124 C106 119.08(19) . . ?
C125 C124 C123 124.82(18) . . ?
C106 C124 C123 110.07(17) . . ?
C124 C125 C109 120.26(18) . . ?
C124 C125 C126 123.80(18) . . ?
C109 C125 C126 109.41(17) . . ?
O13 C126 C127 107.85(15) . . ?
O13 C126 C125 113.67(15) . . ?
C127 C126 C125 101.78(16) . . ?
O13 C126 C131 111.54(16) . . ?
C127 C126 C131 112.10(15) . . ?
C125 C126 C131 109.54(15) . . ?
C128 C127 C110 119.97(18) . . ?
C128 C127 C126 122.04(18) . . ?
C110 C127 C126 110.15(17) . . ?
C127 C128 C113 119.62(18) . . ?
C127 C128 C011 122.67(17) . . ?
C113 C128 C011 110.15(16) . . ?
C131 C130 C133 128.27(17) . . ?
C131 C130 C011 121.93(17) . . ?
C133 C130 C011 109.77(15) . . ?
C130 C131 C132 124.85(17) . . ?
C130 C131 C126 122.21(17) . . ?
C132 C131 C126 112.93(15) . . ?
O12 C132 C131 122.82(18) . . ?
O12 C132 C123 119.49(18) . . ?
C131 C132 C123 117.55(16) . . ?
N2 C133 C130 126.02(17) . . ?
N2 C133 C117 114.39(17) . . ?
C130 C133 C117 117.63(15) . . ?
N2 C134 C135 112.02(19) . . ?
N2 C134 H13A 109.2 . . ?
C135 C134 H13A 109.2 . . ?
N2 C134 H13B 109.2 . . ?
C135 C134 H13B 109.2 . . ?
H13A C134 H13B 107.9 . . ?
C136 C135 C140 118.8(3) . . ?
C136 C135 C134 123.0(2) . . ?
C140 C135 C134 118.2(3) . . ?
C137 C136 C135 120.4(3) . . ?
C137 C136 H136 119.8 . . ?
C135 C136 H136 119.8 . . ?
C136 C137 C138 119.6(4) . . ?
C136 C137 H137 120.2 . . ?
C138 C137 H137 120.2 . . ?
C139 C138 C137 119.8(3) . . ?
C139 C138 H138 120.1 . . ?
C137 C138 H138 120.1 . . ?
C138 C139 C140 121.6(4) . . ?
C138 C139 H139 119.2 . . ?
C140 C139 H139 119.2 . . ?
C135 C140 C139 119.8(4) . . ?
C135 C140 H140 120.1 . . ?
C139 C140 H140 120.1 . . ?
O14 C141 C143 113.0(3) . . ?
O14 C141 C144 103.5(2) . . ?
C143 C141 C144 116.6(3) . . ?
O14 C141 C142 106.2(2) . . ?
C143 C141 C142 108.4(3) . . ?
C144 C141 C142 108.6(3) . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
O16 C145 C148 110.71(18) . . ?
O16 C145 C146 109.51(18) . . ?
C148 C145 C146 112.1(2) . . ?
O16 C145 C147 100.78(19) . . ?
C148 C145 C147 111.2(2) . . ?
C146 C145 C147 112.0(2) . . ?
C145 C146 H14J 109.5 . . ?
C145 C146 H14K 109.5 . . ?
H14J C146 H14K 109.5 . . ?
C145 C146 H14L 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
C145 C147 H14M 109.5 . . ?
C145 C147 H14N 109.5 . . ?
H14M C147 H14N 109.5 . . ?
C145 C147 H14O 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C145 C148 H14P 109.5 . . ?
C145 C148 H14Q 109.5 . . ?
H14P C148 H14Q 109.5 . . ?
C145 C148 H14R 109.5 . . ?
H14P C148 H14R 109.5 . . ?
H14Q C148 H14R 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C43 O5 O6 C71 -158.93(18) . . . . ?
C46 O7 O8 C67 137.13(15) . . . . ?
C9 C1 C2 C12 0.5(3) . . . . ?
C5 C1 C2 C12 142.8(2) . . . . ?
C9 C1 C2 C3 -142.0(2) . . . . ?
C5 C1 C2 C3 0.3(2) . . . . ?
C12 C2 C3 C15 0.5(3) . . . . ?
C1 C2 C3 C15 142.9(2) . . . . ?
C12 C2 C3 C4 -142.6(2) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C15 C3 C4 C18 -0.2(3) . . . . ?
C2 C3 C4 C18 142.4(2) . . . . ?
C15 C3 C4 C5 -142.6(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C18 C4 C5 C6 -0.3(3) . . . . ?
C3 C4 C5 C6 142.2(2) . . . . ?
C18 C4 C5 C1 -142.3(2) . . . . ?
C3 C4 C5 C1 0.1(2) . . . . ?
C9 C1 C5 C6 0.4(3) . . . . ?
C2 C1 C5 C6 -142.1(2) . . . . ?
C9 C1 C5 C4 142.3(2) . . . . ?
C2 C1 C5 C4 -0.3(2) . . . . ?
C4 C5 C6 C7 -137.8(2) . . . . ?
C1 C5 C6 C7 -0.5(3) . . . . ?
C4 C5 C6 C20 0.0(3) . . . . ?
C1 C5 C6 C20 137.3(2) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C20 C6 C7 C8 -142.1(2) . . . . ?
C5 C6 C7 C22 142.5(2) . . . . ?
C20 C6 C7 C22 -0.1(2) . . . . ?
C22 C7 C8 C25 0.1(3) . . . . ?
C6 C7 C8 C25 137.7(2) . . . . ?
C22 C7 C8 C9 -137.8(2) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C2 C1 C9 C10 -0.6(3) . . . . ?
C5 C1 C9 C10 -138.7(2) . . . . ?
C2 C1 C9 C8 138.1(2) . . . . ?
C5 C1 C9 C8 -0.1(3) . . . . ?
C7 C8 C9 C1 0.0(3) . . . . ?
C25 C8 C9 C1 -142.62(19) . . . . ?
C7 C8 C9 C10 143.03(19) . . . . ?
C25 C8 C9 C10 0.4(2) . . . . ?
C1 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C10 C11 -142.94(19) . . . . ?
C1 C9 C10 C26 142.78(19) . . . . ?
C8 C9 C10 C26 -0.3(2) . . . . ?
C9 C10 C11 C29 138.0(2) . . . . ?
C26 C10 C11 C29 -0.1(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C26 C10 C11 C12 -137.7(2) . . . . ?
C1 C2 C12 C13 -138.6(2) . . . . ?
C3 C2 C12 C13 -0.6(3) . . . . ?
C1 C2 C12 C11 0.0(3) . . . . ?
C3 C2 C12 C11 138.0(2) . . . . ?
C10 C11 C12 C2 -0.5(3) . . . . ?
C29 C11 C12 C2 -142.6(2) . . . . ?
C10 C11 C12 C13 142.7(2) . . . . ?
C29 C11 C12 C13 0.6(3) . . . . ?
C2 C12 C13 C14 0.7(3) . . . . ?
C11 C12 C13 C14 -142.5(2) . . . . ?
C2 C12 C13 C30 142.8(2) . . . . ?
C11 C12 C13 C30 -0.4(3) . . . . ?
C30 C13 C14 C15 -138.5(2) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C30 C13 C14 C33 -0.9(4) . . . . ?
C12 C13 C14 C33 136.9(2) . . . . ?
C4 C3 C15 C14 138.0(2) . . . . ?
C2 C3 C15 C14 -0.5(3) . . . . ?
C4 C3 C15 C16 -0.2(3) . . . . ?
C2 C3 C15 C16 -138.8(2) . . . . ?
C13 C14 C15 C3 0.7(3) . . . . ?
C33 C14 C15 C3 -141.4(2) . . . . ?
C13 C14 C15 C16 143.1(2) . . . . ?
C33 C14 C15 C16 1.0(2) . . . . ?
C3 C15 C16 C17 0.4(3) . . . . ?
C14 C15 C16 C17 -142.4(2) . . . . ?
C3 C15 C16 C34 141.9(2) . . . . ?
C14 C15 C16 C34 -0.9(2) . . . . ?
C34 C16 C17 C37 0.0(3) . . . . ?
C15 C16 C17 C37 136.7(2) . . . . ?
C34 C16 C17 C18 -136.8(2) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C3 C4 C18 C19 -137.4(2) . . . . ?
C5 C4 C18 C19 0.6(3) . . . . ?
C3 C4 C18 C17 0.5(3) . . . . ?
C5 C4 C18 C17 138.5(2) . . . . ?
C16 C17 C18 C4 -0.3(3) . . . . ?
C37 C17 C18 C4 -141.7(2) . . . . ?
C16 C17 C18 C19 142.1(2) . . . . ?
C37 C17 C18 C19 0.7(2) . . . . ?
C4 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C20 -142.9(2) . . . . ?
C4 C18 C19 C38 141.5(2) . . . . ?
C17 C18 C19 C38 -0.6(2) . . . . ?
C18 C19 C20 C21 138.5(2) . . . . ?
C38 C19 C20 C21 0.5(3) . . . . ?
C18 C19 C20 C6 0.5(3) . . . . ?
C38 C19 C20 C6 -137.6(2) . . . . ?
C5 C6 C20 C19 -0.1(3) . . . . ?
C7 C6 C20 C19 142.4(2) . . . . ?
C5 C6 C20 C21 -142.5(2) . . . . ?
C7 C6 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C40 -0.7(3) . . . . ?
C6 C20 C21 C40 141.6(2) . . . . ?
C19 C20 C21 C22 -142.3(2) . . . . ?
C6 C20 C21 C22 -0.1(2) . . . . ?
C8 C7 C22 C23 1.8(3) . . . . ?
C6 C7 C22 C23 -140.3(2) . . . . ?
C8 C7 C22 C21 142.1(2) . . . . ?
C6 C7 C22 C21 0.1(2) . . . . ?
C40 C21 C22 C23 -1.4(3) . . . . ?
C20 C21 C22 C23 141.1(2) . . . . ?
C40 C21 C22 C7 -142.5(2) . . . . ?
C20 C21 C22 C7 0.0(2) . . . . ?
C7 C22 C23 C42 139.5(2) . . . . ?
C21 C22 C23 C42 3.2(3) . . . . ?
C7 C22 C23 C24 -1.8(3) . . . . ?
C21 C22 C23 C24 -138.2(2) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C42 C23 C24 C25 -145.56(19) . . . . ?
C22 C23 C24 C44 145.55(18) . . . . ?
C42 C23 C24 C44 -0.1(2) . . . . ?
C44 C24 C25 C26 -2.6(3) . . . . ?
C23 C24 C25 C26 138.68(19) . . . . ?
C44 C24 C25 C8 -139.58(19) . . . . ?
C23 C24 C25 C8 1.7(3) . . . . ?
C7 C8 C25 C24 -1.8(3) . . . . ?
C9 C8 C25 C24 140.72(19) . . . . ?
C7 C8 C25 C26 -143.0(2) . . . . ?
C9 C8 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C8 C25 C26 C27 141.47(18) . . . . ?
C24 C25 C26 C10 -140.97(18) . . . . ?
C8 C25 C26 C10 0.3(2) . . . . ?
C11 C10 C26 C27 1.9(3) . . . . ?
C9 C10 C26 C27 -140.77(19) . . . . ?
C11 C10 C26 C25 142.7(2) . . . . ?
C9 C10 C26 C25 0.0(2) . . . . ?
C25 C26 C27 C45 2.3(3) . . . . ?
C10 C26 C27 C45 139.1(2) . . . . ?
C25 C26 C27 C28 -138.76(19) . . . . ?
C10 C26 C27 C28 -2.0(3) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C45 C27 C28 C29 -145.06(18) . . . . ?
C26 C27 C28 C47 145.39(18) . . . . ?
C45 C27 C28 C47 -0.1(2) . . . . ?
C47 C28 C29 C30 -2.4(3) . . . . ?
C27 C28 C29 C30 138.3(2) . . . . ?
C47 C28 C29 C11 -139.3(2) . . . . ?
C27 C28 C29 C11 1.4(3) . . . . ?
C10 C11 C29 C28 -1.5(3) . . . . ?
C12 C11 C29 C28 140.4(2) . . . . ?
C10 C11 C29 C30 -142.5(2) . . . . ?
C12 C11 C29 C30 -0.6(2) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C11 C29 C30 C31 141.7(2) . . . . ?
C28 C29 C30 C13 -141.2(2) . . . . ?
C11 C29 C30 C13 0.4(2) . . . . ?
C14 C13 C30 C31 1.4(3) . . . . ?
C12 C13 C30 C31 -140.7(2) . . . . ?
C14 C13 C30 C29 142.0(2) . . . . ?
C12 C13 C30 C29 0.0(3) . . . . ?
C29 C30 C31 C48 4.2(3) . . . . ?
C13 C30 C31 C48 140.8(2) . . . . ?
C29 C30 C31 C32 -136.3(2) . . . . ?
C13 C30 C31 C32 0.3(3) . . . . ?
C30 C31 C32 C33 -2.4(3) . . . . ?
C48 C31 C32 C33 -147.7(2) . . . . ?
C30 C31 C32 C50 144.9(2) . . . . ?
C48 C31 C32 C50 -0.4(2) . . . . ?
C31 C32 C33 C34 140.5(2) . . . . ?
C50 C32 C33 C34 -2.5(3) . . . . ?
C31 C32 C33 C14 2.9(3) . . . . ?
C50 C32 C33 C14 -140.0(2) . . . . ?
C13 C14 C33 C32 -1.3(4) . . . . ?
C15 C14 C33 C32 140.9(2) . . . . ?
C13 C14 C33 C34 -143.0(2) . . . . ?
C15 C14 C33 C34 -0.8(2) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C14 C33 C34 C35 142.4(2) . . . . ?
C32 C33 C34 C16 -142.0(2) . . . . ?
C14 C33 C34 C16 0.3(2) . . . . ?
C17 C16 C34 C35 0.6(3) . . . . ?
C15 C16 C34 C35 -141.1(2) . . . . ?
C17 C16 C34 C33 142.1(2) . . . . ?
C15 C16 C34 C33 0.4(2) . . . . ?
C33 C34 C35 C36 -138.5(2) . . . . ?
C16 C34 C35 C36 -0.6(3) . . . . ?
C33 C34 C35 C51 4.8(3) . . . . ?
C16 C34 C35 C51 142.7(2) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C51 C35 C36 C37 -147.43(19) . . . . ?
C34 C35 C36 C53 147.43(19) . . . . ?
C51 C35 C36 C53 0.0(2) . . . . ?
C35 C36 C37 C38 138.5(2) . . . . ?
C53 C36 C37 C38 -4.4(3) . . . . ?
C35 C36 C37 C17 0.6(3) . . . . ?
C53 C36 C37 C17 -142.3(2) . . . . ?
C16 C17 C37 C36 -0.6(3) . . . . ?
C18 C17 C37 C36 141.0(2) . . . . ?
C16 C17 C37 C38 -142.1(2) . . . . ?
C18 C17 C37 C38 -0.5(2) . . . . ?
C36 C37 C38 C39 -0.6(3) . . . . ?
C17 C37 C38 C39 141.9(2) . . . . ?
C36 C37 C38 C19 -142.4(2) . . . . ?
C17 C37 C38 C19 0.1(2) . . . . ?
C20 C19 C38 C39 1.7(3) . . . . ?
C18 C19 C38 C39 -140.9(2) . . . . ?
C20 C19 C38 C37 143.0(2) . . . . ?
C18 C19 C38 C37 0.3(2) . . . . ?
C37 C38 C39 C40 -140.6(2) . . . . ?
C19 C38 C39 C40 -3.6(3) . . . . ?
C37 C38 C39 C54 3.4(3) . . . . ?
C19 C38 C39 C54 140.4(2) . . . . ?
C20 C21 C40 C41 -140.8(2) . . . . ?
C22 C21 C40 C41 -3.2(3) . . . . ?
C20 C21 C40 C39 -1.2(3) . . . . ?
C22 C21 C40 C39 136.4(2) . . . . ?
C38 C39 C40 C21 3.4(3) . . . . ?
C54 C39 C40 C21 -144.9(2) . . . . ?
C38 C39 C40 C41 147.9(2) . . . . ?
C54 C39 C40 C41 -0.4(2) . . . . ?
C21 C40 C41 C42 6.1(3) . . . . ?
C39 C40 C41 C42 -137.4(2) . . . . ?
C21 C40 C41 C55 160.3(2) . . . . ?
C39 C40 C41 C55 16.7(2) . . . . ?
C40 C41 C42 C23 -4.3(3) . . . . ?
C55 C41 C42 C23 -154.32(19) . . . . ?
C40 C41 C42 C43 144.4(2) . . . . ?
C55 C41 C42 C43 -5.6(3) . . . . ?
C22 C23 C42 C41 -0.3(3) . . . . ?
C24 C23 C42 C41 144.91(19) . . . . ?
C22 C23 C42 C43 -153.06(19) . . . . ?
C24 C23 C42 C43 -7.9(2) . . . . ?
O6 O5 C43 C44 -161.47(15) . . . . ?
O6 O5 C43 C42 -49.52(19) . . . . ?
O6 O5 C43 C57 75.03(18) . . . . ?
C41 C42 C43 O5 104.5(2) . . . . ?
C23 C42 C43 O5 -103.94(18) . . . . ?
C41 C42 C43 C44 -139.6(2) . . . . ?
C23 C42 C43 C44 12.0(2) . . . . ?
C41 C42 C43 C57 -21.6(3) . . . . ?
C23 C42 C43 C57 130.04(17) . . . . ?
C25 C24 C44 C45 2.5(3) . . . . ?
C23 C24 C44 C45 -142.83(18) . . . . ?
C25 C24 C44 C43 153.49(17) . . . . ?
C23 C24 C44 C43 8.2(2) . . . . ?
O5 C43 C44 C45 -102.4(2) . . . . ?
C42 C43 C44 C45 138.04(18) . . . . ?
C57 C43 C44 C45 21.5(2) . . . . ?
O5 C43 C44 C24 107.38(17) . . . . ?
C42 C43 C44 C24 -12.13(19) . . . . ?
C57 C43 C44 C24 -128.67(16) . . . . ?
C24 C44 C45 C27 0.1(3) . . . . ?
C43 C44 C45 C27 -147.15(18) . . . . ?
C24 C44 C45 C46 146.80(17) . . . . ?
C43 C44 C45 C46 -0.4(3) . . . . ?
C26 C27 C45 C44 -2.5(3) . . . . ?
C28 C27 C45 C44 142.46(18) . . . . ?
C26 C27 C45 C46 -152.98(17) . . . . ?
C28 C27 C45 C46 -8.0(2) . . . . ?
O8 O7 C46 C45 -58.75(19) . . . . ?
O8 O7 C46 C47 -170.87(13) . . . . ?
O8 O7 C46 C58 70.39(17) . . . . ?
C44 C45 C46 O7 107.7(2) . . . . ?
C27 C45 C46 O7 -102.77(18) . . . . ?
C44 C45 C46 C47 -137.46(17) . . . . ?
C27 C45 C46 C47 12.03(19) . . . . ?
C44 C45 C46 C58 -20.8(2) . . . . ?
C27 C45 C46 C58 128.67(16) . . . . ?
C29 C28 C47 C48 0.3(3) . . . . ?
C27 C28 C47 C48 -144.36(19) . . . . ?
C29 C28 C47 C46 152.59(19) . . . . ?
C27 C28 C47 C46 8.0(2) . . . . ?
O7 C46 C47 C48 -98.7(2) . . . . ?
C45 C46 C47 C48 139.23(19) . . . . ?
C58 C46 C47 C48 20.9(3) . . . . ?
O7 C46 C47 C28 110.10(17) . . . . ?
C45 C46 C47 C28 -12.00(19) . . . . ?
C58 C46 C47 C28 -130.38(17) . . . . ?
C28 C47 C48 C31 4.0(3) . . . . ?
C46 C47 C48 C31 -144.3(2) . . . . ?
C28 C47 C48 C49 154.46(19) . . . . ?
C46 C47 C48 C49 6.1(3) . . . . ?
C30 C31 C48 C47 -6.4(3) . . . . ?
C32 C31 C48 C47 138.4(2) . . . . ?
C30 C31 C48 C49 -160.9(2) . . . . ?
C32 C31 C48 C49 -16.1(2) . . . . ?
C47 C48 C49 O1 118.2(2) . . . . ?
C31 C48 C49 O1 -89.0(2) . . . . ?
C47 C48 C49 C59 -1.9(3) . . . . ?
C31 C48 C49 C59 150.89(17) . . . . ?
C47 C48 C49 C50 -128.5(2) . . . . ?
C31 C48 C49 C50 24.2(2) . . . . ?
C33 C32 C50 C51 -0.1(3) . . . . ?
C31 C32 C50 C51 -146.4(2) . . . . ?
C33 C32 C50 C49 162.57(19) . . . . ?
C31 C32 C50 C49 16.3(2) . . . . ?
O1 C49 C50 C51 -109.9(2) . . . . ?
C48 C49 C50 C51 135.7(2) . . . . ?
C59 C49 C50 C51 17.5(3) . . . . ?
O1 C49 C50 C32 90.48(19) . . . . ?
C48 C49 C50 C32 -23.9(2) . . . . ?
C59 C49 C50 C32 -142.18(18) . . . . ?
C32 C50 C51 C35 4.9(3) . . . . ?
C49 C50 C51 C35 -153.0(2) . . . . ?
C32 C50 C51 C52 153.8(2) . . . . ?
C49 C50 C51 C52 -4.1(3) . . . . ?
C34 C35 C51 C50 -7.5(3) . . . . ?
C36 C35 C51 C50 139.4(2) . . . . ?
C34 C35 C51 C52 -162.49(19) . . . . ?
C36 C35 C51 C52 -15.7(2) . . . . ?
C50 C51 C52 O2 52.4(3) . . . . ?
C35 C51 C52 O2 -155.3(2) . . . . ?
C50 C51 C52 C53 -127.9(2) . . . . ?
C35 C51 C52 C53 24.39(19) . . . . ?
C37 C36 C53 C54 6.6(3) . . . . ?
C35 C36 C53 C54 -139.84(19) . . . . ?
C37 C36 C53 C52 162.01(19) . . . . ?
C35 C36 C53 C52 15.6(2) . . . . ?
O2 C52 C53 C54 -52.6(3) . . . . ?
C51 C52 C53 C54 127.7(2) . . . . ?
O2 C52 C53 C36 155.3(2) . . . . ?
C51 C52 C53 C36 -24.40(19) . . . . ?
C36 C53 C54 C39 -3.6(3) . . . . ?
C52 C53 C54 C39 -152.6(2) . . . . ?
C36 C53 C54 C55 153.2(2) . . . . ?
C52 C53 C54 C55 4.2(4) . . . . ?
C38 C39 C54 C53 -1.3(3) . . . . ?
C40 C39 C54 C53 146.26(19) . . . . ?
C38 C39 C54 C55 -163.12(19) . . . . ?
C40 C39 C54 C55 -15.6(2) . . . . ?
C42 C41 C55 O3 -115.8(2) . . . . ?
C40 C41 C55 O3 91.8(2) . . . . ?
C42 C41 C55 C56 5.6(3) . . . . ?
C40 C41 C55 C56 -146.76(18) . . . . ?
C42 C41 C55 C54 127.9(2) . . . . ?
C40 C41 C55 C54 -24.5(2) . . . . ?
C53 C54 C55 O3 110.2(2) . . . . ?
C39 C54 C55 O3 -91.04(19) . . . . ?
C53 C54 C55 C41 -135.1(2) . . . . ?
C39 C54 C55 C41 23.7(2) . . . . ?
C53 C54 C55 C56 -16.5(3) . . . . ?
C39 C54 C55 C56 142.18(17) . . . . ?
O3 C55 C56 O4 -32.6(3) . . . . ?
C41 C55 C56 O4 -153.33(18) . . . . ?
C54 C55 C56 O4 94.6(2) . . . . ?
O3 C55 C56 C57 143.66(17) . . . . ?
C41 C55 C56 C57 23.0(2) . . . . ?
C54 C55 C56 C57 -89.2(2) . . . . ?
O4 C56 C57 C58 -54.4(3) . . . . ?
C55 C56 C57 C58 129.50(19) . . . . ?
O4 C56 C57 C43 125.2(2) . . . . ?
C55 C56 C57 C43 -50.9(2) . . . . ?
O5 C43 C57 C58 100.3(2) . . . . ?
C44 C43 C57 C58 -21.4(2) . . . . ?
C42 C43 C57 C58 -133.10(18) . . . . ?
O5 C43 C57 C56 -79.30(19) . . . . ?
C44 C43 C57 C56 158.98(15) . . . . ?
C42 C43 C57 C56 47.3(2) . . . . ?
C56 C57 C58 C59 2.9(3) . . . . ?
C43 C57 C58 C59 -176.65(17) . . . . ?
C56 C57 C58 C46 180.00(16) . . . . ?
C43 C57 C58 C46 0.5(3) . . . . ?
O7 C46 C58 C57 -110.84(19) . . . . ?
C45 C46 C58 C57 20.7(2) . . . . ?
C47 C46 C58 C57 132.40(18) . . . . ?
O7 C46 C58 C59 66.75(19) . . . . ?
C45 C46 C58 C59 -161.74(15) . . . . ?
C47 C46 C58 C59 -50.01(19) . . . . ?
C60 N1 C59 C58 -6.2(3) . . . . ?
C60 N1 C59 C49 -169.70(17) . . . . ?
C57 C58 C59 N1 73.5(3) . . . . ?
C46 C58 C59 N1 -103.9(2) . . . . ?
C57 C58 C59 C49 -123.6(2) . . . . ?
C46 C58 C59 C49 59.1(2) . . . . ?
O1 C49 C59 N1 13.5(2) . . . . ?
C48 C49 C59 N1 133.58(18) . . . . ?
C50 C49 C59 N1 -113.2(2) . . . . ?
O1 C49 C59 C58 -151.52(16) . . . . ?
C48 C49 C59 C58 -31.4(2) . . . . ?
C50 C49 C59 C58 81.8(2) . . . . ?
C59 N1 C60 C61 128.6(2) . . . . ?
N1 C60 C61 C62 -23.0(3) . . . . ?
N1 C60 C61 C66 159.2(2) . . . . ?
C66 C61 C62 C63 -1.4(4) . . . . ?
C60 C61 C62 C63 -179.2(2) . . . . ?
C61 C62 C63 C64 1.1(4) . . . . ?
C62 C63 C64 C65 -0.1(4) . . . . ?
C63 C64 C65 C66 -0.7(5) . . . . ?
C64 C65 C66 C61 0.3(5) . . . . ?
C62 C61 C66 C65 0.7(4) . . . . ?
C60 C61 C66 C65 178.6(2) . . . . ?
O7 O8 C67 C70 -61.4(2) . . . . ?
O7 O8 C67 C68 64.1(2) . . . . ?
O7 O8 C67 C69 -177.81(18) . . . . ?
O5 O6 C71 C73 -55.7(3) . . . . ?
O5 O6 C71 C74 -176.5(2) . . . . ?
O5 O6 C71 C72 66.8(2) . . . . ?
C126 O13 O14 C141 -164.5(2) . . . . ?
C011 O15 O16 C145 137.19(16) . . . . ?
O16 O15 C011 C128 -59.20(19) . . . . ?
O16 O15 C011 C115 -171.37(14) . . . . ?
O16 O15 C011 C130 69.98(17) . . . . ?
C83 C75 C76 C86 0.4(3) . . . . ?
C79 C75 C76 C86 142.4(2) . . . . ?
C83 C75 C76 C77 -142.46(19) . . . . ?
C79 C75 C76 C77 -0.4(2) . . . . ?
C86 C76 C77 C89 0.0(3) . . . . ?
C75 C76 C77 C89 143.1(2) . . . . ?
C86 C76 C77 C78 -142.9(2) . . . . ?
C75 C76 C77 C78 0.2(2) . . . . ?
C89 C77 C78 C92 0.1(3) . . . . ?
C76 C77 C78 C92 142.6(2) . . . . ?
C89 C77 C78 C79 -142.4(2) . . . . ?
C76 C77 C78 C79 0.2(2) . . . . ?
C92 C78 C79 C80 -0.1(3) . . . . ?
C77 C78 C79 C80 142.5(2) . . . . ?
C92 C78 C79 C75 -143.0(2) . . . . ?
C77 C78 C79 C75 -0.4(2) . . . . ?
C83 C75 C79 C80 -0.3(3) . . . . ?
C76 C75 C79 C80 -142.6(2) . . . . ?
C83 C75 C79 C78 142.7(2) . . . . ?
C76 C75 C79 C78 0.5(2) . . . . ?
C78 C79 C80 C94 0.2(3) . . . . ?
C75 C79 C80 C94 138.7(2) . . . . ?
C78 C79 C80 C81 -138.5(2) . . . . ?
C75 C79 C80 C81 0.0(3) . . . . ?
C79 C80 C81 C82 0.5(3) . . . . ?
C94 C80 C81 C82 -142.51(19) . . . . ?
C79 C80 C81 C96 142.6(2) . . . . ?
C94 C80 C81 C96 -0.5(2) . . . . ?
C80 C81 C82 C99 136.7(2) . . . . ?
C96 C81 C82 C99 -0.9(3) . . . . ?
C80 C81 C82 C83 -0.7(3) . . . . ?
C96 C81 C82 C83 -138.2(2) . . . . ?
C76 C75 C83 C84 -0.3(3) . . . . ?
C79 C75 C83 C84 -138.1(2) . . . . ?
C76 C75 C83 C82 137.9(2) . . . . ?
C79 C75 C83 C82 0.2(3) . . . . ?
C81 C82 C83 C75 0.3(3) . . . . ?
C99 C82 C83 C75 -141.6(2) . . . . ?
C81 C82 C83 C84 142.81(19) . . . . ?
C99 C82 C83 C84 0.9(2) . . . . ?
C75 C83 C84 C85 0.4(3) . . . . ?
C82 C83 C84 C85 -142.45(19) . . . . ?
C75 C83 C84 C100 142.10(19) . . . . ?
C82 C83 C84 C100 -0.8(2) . . . . ?
C83 C84 C85 C86 -0.5(3) . . . . ?
C100 C84 C85 C86 -137.6(2) . . . . ?
C83 C84 C85 C103 137.1(2) . . . . ?
C100 C84 C85 C103 0.0(3) . . . . ?
C75 C76 C86 C85 -0.5(3) . . . . ?
C77 C76 C86 C85 137.9(2) . . . . ?
C75 C76 C86 C87 -137.8(2) . . . . ?
C77 C76 C86 C87 0.6(3) . . . . ?
C84 C85 C86 C76 0.6(3) . . . . ?
C103 C85 C86 C76 -141.4(2) . . . . ?
C84 C85 C86 C87 142.54(19) . . . . ?
C103 C85 C86 C87 0.6(2) . . . . ?
C76 C86 C87 C88 -0.9(3) . . . . ?
C85 C86 C87 C88 -142.52(19) . . . . ?
C76 C86 C87 C104 141.0(2) . . . . ?
C85 C86 C87 C104 -0.7(2) . . . . ?
C86 C87 C88 C107 138.2(2) . . . . ?
C104 C87 C88 C107 0.6(3) . . . . ?
C86 C87 C88 C89 0.5(3) . . . . ?
C104 C87 C88 C89 -137.1(2) . . . . ?
C78 C77 C89 C90 0.3(3) . . . . ?
C76 C77 C89 C90 -138.0(2) . . . . ?
C78 C77 C89 C88 138.0(2) . . . . ?
C76 C77 C89 C88 -0.3(3) . . . . ?
C87 C88 C89 C77 0.0(3) . . . . ?
C107 C88 C89 C77 -142.1(2) . . . . ?
C87 C88 C89 C90 142.14(19) . . . . ?
C107 C88 C89 C90 0.0(2) . . . . ?
C77 C89 C90 C91 -0.3(3) . . . . ?
C88 C89 C90 C91 -142.8(2) . . . . ?
C77 C89 C90 C108 142.3(2) . . . . ?
C88 C89 C90 C108 -0.2(2) . . . . ?
C108 C90 C91 C92 -138.2(2) . . . . ?
C89 C90 C91 C92 0.0(3) . . . . ?
C108 C90 C91 C111 0.0(3) . . . . ?
C89 C90 C91 C111 138.2(2) . . . . ?
C79 C78 C92 C91 137.8(2) . . . . ?
C77 C78 C92 C91 -0.5(3) . . . . ?
C79 C78 C92 C93 -0.1(3) . . . . ?
C77 C78 C92 C93 -138.3(2) . . . . ?
C90 C91 C92 C78 0.4(3) . . . . ?
C111 C91 C92 C78 -142.1(2) . . . . ?
C90 C91 C92 C93 142.8(2) . . . . ?
C111 C91 C92 C93 0.3(2) . . . . ?
C78 C92 C93 C94 0.0(3) . . . . ?
C91 C92 C93 C94 -142.27(19) . . . . ?
C78 C92 C93 C112 141.9(2) . . . . ?
C91 C92 C93 C112 -0.4(2) . . . . ?
C92 C93 C94 C80 0.1(3) . . . . ?
C112 C93 C94 C80 -137.2(2) . . . . ?
C92 C93 C94 C95 137.9(2) . . . . ?
C112 C93 C94 C95 0.7(3) . . . . ?
C79 C80 C94 C93 -0.2(3) . . . . ?
C81 C80 C94 C93 142.90(19) . . . . ?
C79 C80 C94 C95 -142.61(19) . . . . ?
C81 C80 C94 C95 0.5(2) . . . . ?
C93 C94 C95 C114 -2.2(3) . . . . ?
C80 C94 C95 C114 140.26(19) . . . . ?
C93 C94 C95 C96 -142.8(2) . . . . ?
C80 C94 C95 C96 -0.4(2) . . . . ?
C114 C95 C96 C97 1.0(3) . . . . ?
C94 C95 C96 C97 142.20(19) . . . . ?
C114 C95 C96 C81 -141.08(19) . . . . ?
C94 C95 C96 C81 0.1(2) . . . . ?
C82 C81 C96 C97 0.7(3) . . . . ?
C80 C81 C96 C97 -141.54(19) . . . . ?
C82 C81 C96 C95 142.5(2) . . . . ?
C80 C81 C96 C95 0.2(2) . . . . ?
C95 C96 C97 C116 3.4(3) . . . . ?
C81 C96 C97 C116 141.0(2) . . . . ?
C95 C96 C97 C98 -136.1(2) . . . . ?
C81 C96 C97 C98 1.5(3) . . . . ?
C96 C97 C98 C99 -3.5(3) . . . . ?
C116 C97 C98 C99 -147.99(18) . . . . ?
C96 C97 C98 C118 144.09(18) . . . . ?
C116 C97 C98 C118 -0.4(2) . . . . ?
C97 C98 C99 C100 140.5(2) . . . . ?
C118 C98 C99 C100 -2.9(3) . . . . ?
C97 C98 C99 C82 3.3(3) . . . . ?
C118 C98 C99 C82 -140.1(2) . . . . ?
C81 C82 C99 C98 -1.1(3) . . . . ?
C83 C82 C99 C98 140.7(2) . . . . ?
C81 C82 C99 C100 -142.5(2) . . . . ?
C83 C82 C99 C100 -0.7(2) . . . . ?
C98 C99 C100 C101 0.4(3) . . . . ?
C82 C99 C100 C101 142.27(19) . . . . ?
C98 C99 C100 C84 -141.64(19) . . . . ?
C82 C99 C100 C84 0.2(2) . . . . ?
C85 C84 C100 C101 1.1(3) . . . . ?
C83 C84 C100 C101 -140.86(19) . . . . ?
C85 C84 C100 C99 142.32(19) . . . . ?
C83 C84 C100 C99 0.3(2) . . . . ?
C99 C100 C101 C102 -138.9(2) . . . . ?
C84 C100 C101 C102 -1.3(3) . . . . ?
C99 C100 C101 C119 4.7(3) . . . . ?
C84 C100 C101 C119 142.26(19) . . . . ?
C100 C101 C102 C103 0.5(3) . . . . ?
C119 C101 C102 C103 -147.36(18) . . . . ?
C100 C101 C102 C121 147.61(18) . . . . ?
C119 C101 C102 C121 -0.2(2) . . . . ?
C101 C102 C103 C104 138.6(2) . . . . ?
C121 C102 C103 C104 -4.1(3) . . . . ?
C101 C102 C103 C85 0.7(3) . . . . ?
C121 C102 C103 C85 -142.0(2) . . . . ?
C84 C85 C103 C102 -0.9(3) . . . . ?
C86 C85 C103 C102 141.33(19) . . . . ?
C84 C85 C103 C104 -142.43(19) . . . . ?
C86 C85 C103 C104 -0.2(2) . . . . ?
C102 C103 C104 C105 -0.7(3) . . . . ?
C85 C103 C104 C105 141.81(19) . . . . ?
C102 C103 C104 C87 -142.67(19) . . . . ?
C85 C103 C104 C87 -0.2(2) . . . . ?
C88 C87 C104 C105 1.6(3) . . . . ?
C86 C87 C104 C105 -140.6(2) . . . . ?
C88 C87 C104 C103 142.7(2) . . . . ?
C86 C87 C104 C103 0.5(2) . . . . ?
C103 C104 C105 C106 -140.5(2) . . . . ?
C87 C104 C105 C106 -3.6(3) . . . . ?
C103 C104 C105 C122 3.2(3) . . . . ?
C87 C104 C105 C122 140.1(2) . . . . ?
C104 C105 C106 C107 3.4(3) . . . . ?
C122 C105 C106 C107 -144.72(19) . . . . ?
C104 C105 C106 C124 148.10(19) . . . . ?
C122 C105 C106 C124 0.0(2) . . . . ?
C124 C106 C107 C108 -3.8(3) . . . . ?
C105 C106 C107 C108 135.9(2) . . . . ?
C124 C106 C107 C88 -140.8(2) . . . . ?
C105 C106 C107 C88 -1.2(3) . . . . ?
C87 C88 C107 C106 -0.8(3) . . . . ?
C89 C88 C107 C106 141.2(2) . . . . ?
C87 C88 C107 C108 -141.8(2) . . . . ?
C89 C88 C107 C108 0.3(2) . . . . ?
C106 C107 C108 C109 -0.8(3) . . . . ?
C88 C107 C108 C109 140.8(2) . . . . ?
C106 C107 C108 C90 -142.0(2) . . . . ?
C88 C107 C108 C90 -0.4(2) . . . . ?
C91 C90 C108 C109 2.1(3) . . . . ?
C89 C90 C108 C109 -140.5(2) . . . . ?
C91 C90 C108 C107 142.9(2) . . . . ?
C89 C90 C108 C107 0.4(2) . . . . ?
C107 C108 C109 C125 2.9(3) . . . . ?
C90 C108 C109 C125 139.6(2) . . . . ?
C107 C108 C109 C110 -139.0(2) . . . . ?
C90 C108 C109 C110 -2.4(3) . . . . ?
C108 C109 C110 C111 0.5(3) . . . . ?
C125 C109 C110 C111 -145.56(18) . . . . ?
C108 C109 C110 C127 146.08(18) . . . . ?
C125 C109 C110 C127 0.0(2) . . . . ?
C127 C110 C111 C112 -3.0(3) . . . . ?
C109 C110 C111 C112 138.27(19) . . . . ?
C127 C110 C111 C91 -139.6(2) . . . . ?
C109 C110 C111 C91 1.7(3) . . . . ?
C90 C91 C111 C110 -1.9(3) . . . . ?
C92 C91 C111 C110 140.78(19) . . . . ?
C90 C91 C111 C112 -142.7(2) . . . . ?
C92 C91 C111 C112 0.0(2) . . . . ?
C110 C111 C112 C113 0.2(3) . . . . ?
C91 C111 C112 C113 141.34(19) . . . . ?
C110 C111 C112 C93 -141.33(19) . . . . ?
C91 C111 C112 C93 -0.2(2) . . . . ?
C94 C93 C112 C113 0.9(3) . . . . ?
C92 C93 C112 C113 -140.91(19) . . . . ?
C94 C93 C112 C111 142.2(2) . . . . ?
C92 C93 C112 C111 0.4(2) . . . . ?
C111 C112 C113 C128 2.6(3) . . . . ?
C93 C112 C113 C128 139.7(2) . . . . ?
C111 C112 C113 C114 -138.05(19) . . . . ?
C93 C112 C113 C114 -0.9(3) . . . . ?
C96 C95 C114 C115 -3.2(3) . . . . ?
C94 C95 C114 C115 -139.8(2) . . . . ?
C96 C95 C114 C113 138.7(2) . . . . ?
C94 C95 C114 C113 2.1(3) . . . . ?
C112 C113 C114 C95 -0.6(3) . . . . ?
C128 C113 C114 C95 -145.63(18) . . . . ?
C112 C113 C114 C115 145.43(18) . . . . ?
C128 C113 C114 C115 0.4(2) . . . . ?
C95 C114 C115 C116 0.9(3) . . . . ?
C113 C114 C115 C116 -144.73(18) . . . . ?
C95 C114 C115 C011 153.26(17) . . . . ?
C113 C114 C115 C011 7.6(2) . . . . ?
O15 C011 C115 C116 -99.0(2) . . . . ?
C128 C011 C115 C116 139.27(18) . . . . ?
C130 C011 C115 C116 20.9(2) . . . . ?
O15 C011 C115 C114 109.88(17) . . . . ?
C128 C011 C115 C114 -11.85(19) . . . . ?
C130 C011 C115 C114 -130.20(16) . . . . ?
C114 C115 C116 C97 3.5(3) . . . . ?
C011 C115 C116 C97 -144.65(18) . . . . ?
C114 C115 C116 C117 154.13(18) . . . . ?
C011 C115 C116 C117 5.9(3) . . . . ?
C96 C97 C116 C115 -5.8(3) . . . . ?
C98 C97 C116 C115 138.32(18) . . . . ?
C96 C97 C116 C117 -160.38(18) . . . . ?
C98 C97 C116 C117 -16.3(2) . . . . ?
C115 C116 C117 O9 118.7(2) . . . . ?
C97 C116 C117 O9 -88.45(19) . . . . ?
C115 C116 C117 C133 -1.5(2) . . . . ?
C97 C116 C117 C133 151.32(15) . . . . ?
C115 C116 C117 C118 -128.36(19) . . . . ?
C97 C116 C117 C118 24.51(18) . . . . ?
C99 C98 C118 C119 0.1(3) . . . . ?
C97 C98 C118 C119 -146.47(18) . . . . ?
C99 C98 C118 C117 163.06(18) . . . . ?
C97 C98 C118 C117 16.4(2) . . . . ?
O9 C117 C118 C119 -109.8(2) . . . . ?
C116 C117 C118 C119 135.7(2) . . . . ?
C133 C117 C118 C119 17.6(3) . . . . ?
O9 C117 C118 C98 90.35(18) . . . . ?
C116 C117 C118 C98 -24.11(18) . . . . ?
C133 C117 C118 C98 -142.25(17) . . . . ?
C98 C118 C119 C101 4.9(3) . . . . ?
C117 C118 C119 C101 -153.22(19) . . . . ?
C98 C118 C119 C120 154.22(18) . . . . ?
C117 C118 C119 C120 -3.9(3) . . . . ?
C100 C101 C119 C118 -7.6(3) . . . . ?
C102 C101 C119 C118 139.60(18) . . . . ?
C100 C101 C119 C120 -162.71(18) . . . . ?
C102 C101 C119 C120 -15.5(2) . . . . ?
C118 C119 C120 O10 51.6(3) . . . . ?
C101 C119 C120 O10 -155.8(2) . . . . ?
C118 C119 C120 C121 -128.4(2) . . . . ?
C101 C119 C120 C121 24.21(19) . . . . ?
C103 C102 C121 C122 6.5(3) . . . . ?
C101 C102 C121 C122 -139.63(19) . . . . ?
C103 C102 C121 C120 161.80(18) . . . . ?
C101 C102 C121 C120 15.6(2) . . . . ?
O10 C120 C121 C122 -52.1(3) . . . . ?
C119 C120 C121 C122 127.9(2) . . . . ?
O10 C120 C121 C102 155.7(2) . . . . ?
C119 C120 C121 C102 -24.28(19) . . . . ?
C102 C121 C122 C105 -3.9(3) . . . . ?
C120 C121 C122 C105 -152.84(19) . . . . ?
C102 C121 C122 C123 152.94(19) . . . . ?
C120 C121 C122 C123 4.0(3) . . . . ?
C104 C105 C122 C121 -0.8(3) . . . . ?
C106 C105 C122 C121 146.08(18) . . . . ?
C104 C105 C122 C123 -162.69(18) . . . . ?
C106 C105 C122 C123 -15.8(2) . . . . ?
C121 C122 C123 O11 109.4(2) . . . . ?
C105 C122 C123 O11 -91.96(19) . . . . ?
C121 C122 C123 C124 -135.0(2) . . . . ?
C105 C122 C123 C124 23.64(18) . . . . ?
C121 C122 C123 C132 -16.2(3) . . . . ?
C105 C122 C123 C132 142.47(17) . . . . ?
C107 C106 C124 C125 6.4(3) . . . . ?
C105 C106 C124 C125 -137.67(18) . . . . ?
C107 C106 C124 C123 160.37(18) . . . . ?
C105 C106 C124 C123 16.3(2) . . . . ?
O11 C123 C124 C125 -115.6(2) . . . . ?
C122 C123 C124 C125 127.86(19) . . . . ?
C132 C123 C124 C125 5.5(3) . . . . ?
O11 C123 C124 C106 92.20(19) . . . . ?
C122 C123 C124 C106 -24.30(19) . . . . ?
C132 C123 C124 C106 -146.70(16) . . . . ?
C106 C124 C125 C109 -4.2(3) . . . . ?
C123 C124 C125 C109 -154.10(18) . . . . ?
C106 C124 C125 C126 144.37(19) . . . . ?
C123 C124 C125 C126 -5.5(3) . . . . ?
C108 C109 C125 C124 -0.3(3) . . . . ?
C110 C109 C125 C124 145.31(18) . . . . ?
C108 C109 C125 C126 -152.98(18) . . . . ?
C110 C109 C125 C126 -7.4(2) . . . . ?
O14 O13 C126 C127 -165.69(16) . . . . ?
O14 O13 C126 C125 -53.6(2) . . . . ?
O14 O13 C126 C131 70.81(19) . . . . ?
C124 C125 C126 O13 103.9(2) . . . . ?
C109 C125 C126 O13 -104.60(19) . . . . ?
C124 C125 C126 C127 -140.41(19) . . . . ?
C109 C125 C126 C127 11.08(19) . . . . ?
C124 C125 C126 C131 -21.6(2) . . . . ?
C109 C125 C126 C131 129.88(16) . . . . ?
C111 C110 C127 C128 3.0(3) . . . . ?
C109 C110 C127 C128 -142.38(18) . . . . ?
C111 C110 C127 C126 152.76(18) . . . . ?
C109 C110 C127 C126 7.4(2) . . . . ?
O13 C126 C127 C128 -102.2(2) . . . . ?
C125 C126 C127 C128 137.88(18) . . . . ?
C131 C126 C127 C128 20.9(2) . . . . ?
O13 C126 C127 C110 108.73(17) . . . . ?
C125 C126 C127 C110 -11.14(19) . . . . ?
C131 C126 C127 C110 -128.10(17) . . . . ?
C110 C127 C128 C113 -0.2(3) . . . . ?
C126 C127 C128 C113 -146.29(18) . . . . ?
C110 C127 C128 C011 146.47(18) . . . . ?
C126 C127 C128 C011 0.4(3) . . . . ?
C112 C113 C128 C127 -2.6(3) . . . . ?
C114 C113 C128 C127 142.15(18) . . . . ?
C112 C113 C128 C011 -153.06(17) . . . . ?
C114 C113 C128 C011 -8.3(2) . . . . ?
O15 C011 C128 C127 107.9(2) . . . . ?
C115 C011 C128 C127 -137.23(18) . . . . ?
C130 C011 C128 C127 -20.9(2) . . . . ?
O15 C011 C128 C113 -102.74(18) . . . . ?
C115 C011 C128 C113 12.18(19) . . . . ?
C130 C011 C128 C113 128.49(16) . . . . ?
O15 C011 C130 C131 -111.21(18) . . . . ?
C128 C011 C130 C131 20.1(2) . . . . ?
C115 C011 C130 C131 131.78(17) . . . . ?
O15 C011 C130 C133 66.88(18) . . . . ?
C128 C011 C130 C133 -161.84(14) . . . . ?
C115 C011 C130 C133 -50.14(19) . . . . ?
C133 C130 C131 C132 1.8(3) . . . . ?
C011 C130 C131 C132 179.52(16) . . . . ?
C133 C130 C131 C126 -176.56(16) . . . . ?
C011 C130 C131 C126 1.1(3) . . . . ?
O13 C126 C131 C130 99.4(2) . . . . ?
C127 C126 C131 C130 -21.6(2) . . . . ?
C125 C126 C131 C130 -133.84(18) . . . . ?
O13 C126 C131 C132 -79.12(19) . . . . ?
C127 C126 C131 C132 159.82(15) . . . . ?
C125 C126 C131 C132 47.6(2) . . . . ?
C130 C131 C132 O12 -53.9(3) . . . . ?
C126 C131 C132 O12 124.6(2) . . . . ?
C130 C131 C132 C123 130.48(19) . . . . ?
C126 C131 C132 C123 -51.0(2) . . . . ?
O11 C123 C132 O12 -31.6(2) . . . . ?
C124 C123 C132 O12 -152.84(18) . . . . ?
C122 C123 C132 O12 94.8(2) . . . . ?
O11 C123 C132 C131 144.25(16) . . . . ?
C124 C123 C132 C131 23.0(2) . . . . ?
C122 C123 C132 C131 -89.4(2) . . . . ?
C134 N2 C133 C130 -7.1(3) . . . . ?
C134 N2 C133 C117 -170.69(18) . . . . ?
C131 C130 C133 N2 74.3(3) . . . . ?
C011 C130 C133 N2 -103.6(2) . . . . ?
C131 C130 C133 C117 -122.6(2) . . . . ?
C011 C130 C133 C117 59.5(2) . . . . ?
O9 C117 C133 N2 13.0(2) . . . . ?
C116 C117 C133 N2 133.32(17) . . . . ?
C118 C117 C133 N2 -113.6(2) . . . . ?
O9 C117 C133 C130 -152.04(16) . . . . ?
C116 C117 C133 C130 -31.7(2) . . . . ?
C118 C117 C133 C130 81.4(2) . . . . ?
C133 N2 C134 C135 129.9(2) . . . . ?
N2 C134 C135 C136 -22.6(3) . . . . ?
N2 C134 C135 C140 159.3(2) . . . . ?
C140 C135 C136 C137 -1.1(4) . . . . ?
C134 C135 C136 C137 -179.1(2) . . . . ?
C135 C136 C137 C138 1.1(4) . . . . ?
C136 C137 C138 C139 -0.2(5) . . . . ?
C137 C138 C139 C140 -0.9(6) . . . . ?
C136 C135 C140 C139 0.0(4) . . . . ?
C134 C135 C140 C139 178.1(3) . . . . ?
C138 C139 C140 C135 1.0(5) . . . . ?
O13 O14 C141 C143 -50.7(3) . . . . ?
O13 O14 C141 C144 -177.7(3) . . . . ?
O13 O14 C141 C142 68.0(3) . . . . ?
O15 O16 C145 C148 -63.4(2) . . . . ?
O15 O16 C145 C146 60.6(2) . . . . ?
O15 O16 C145 C147 178.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O2 0.84 2.25 2.835(2) 126.5 2_666
O1 H1 N1 0.84 2.07 2.571(2) 118.0 .
O3 H3 O11 0.84 1.94 2.757(2) 165.0 .
O9 H9 O10 0.84 2.21 2.820(2) 129.9 2_765
O9 H9 N2 0.84 2.07 2.573(2) 118.0 .

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.068




