# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2332276'
loop_
_audit_author_name
_audit_author_address
'Daisuke Sakamaki'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H36 N2 O2'
_chemical_formula_moiety         'C40 H36 N2 O2'
_chemical_formula_weight         576.74
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.0197(7)
_cell_length_b                   12.0255(7)
_cell_length_c                   13.0084(8)
_cell_angle_alpha                87.125(5)
_cell_angle_beta                 64.484(6)
_cell_angle_gamma                67.794(6)
_cell_volume                     1556.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      3.93
_cell_measurement_theta_max      77.08
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612.00
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            18901
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_theta_max         77.097
_diffrn_reflns_theta_min         3.800
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6303
_reflns_number_gt                5517
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1306
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6303
_refine_ls_number_parameters     397
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0828P)²+0.3023P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.39888(9) 0.03336(7) 0.41867(8) 0.0248(2) Uani 1 1 d . . . . .
O2 O 0.42027(8) 0.58015(7) 0.63762(8) 0.0240(2) Uani 1 1 d . . . . .
N1 N 0.45391(11) 0.23834(9) 0.42348(9) 0.0243(2) Uani 1 1 d . . . . .
H1 H 0.480041 0.297164 0.425044 0.029 Uiso 1 1 calc R U . . .
N2 N 0.35446(10) 0.38135(9) 0.62886(9) 0.0207(2) Uani 1 1 d . . . . .
C1 C 0.49501(12) 0.17465(10) 0.31820(11) 0.0213(2) Uani 1 1 d . . . . .
C2 C 0.56083(12) 0.21167(11) 0.21436(11) 0.0237(3) Uani 1 1 d . . . . .
H2 H 0.577929 0.282503 0.215045 0.028 Uiso 1 1 calc R U . . .
C3 C 0.60232(12) 0.14731(11) 0.10929(11) 0.0251(3) Uani 1 1 d . . . . .
C4 C 0.57791(12) 0.04161(11) 0.11147(11) 0.0257(3) Uani 1 1 d . . . . .
H4 H 0.607722 -0.005356 0.041059 0.031 Uiso 1 1 calc R U . . .
C5 C 0.51121(12) 0.00461(11) 0.21434(11) 0.0243(3) Uani 1 1 d . . . . .
H5 H 0.495067 -0.066842 0.214198 0.029 Uiso 1 1 calc R U . . .
C6 C 0.46820(12) 0.07190(11) 0.31719(11) 0.0216(2) Uani 1 1 d . . . . .
C7 C 0.34545(12) 0.10574(10) 0.52165(11) 0.0208(2) Uani 1 1 d . . . . .
C8 C 0.26862(12) 0.07280(10) 0.61919(11) 0.0225(3) Uani 1 1 d . . . . .
H8 H 0.251348 0.002759 0.614904 0.027 Uiso 1 1 calc R U . . .
C9 C 0.21338(12) 0.14199(11) 0.72818(11) 0.0229(3) Uani 1 1 d . . . . .
C10 C 0.13226(13) 0.11027(12) 0.83065(12) 0.0274(3) Uani 1 1 d . . . . .
H10 H 0.114219 0.040399 0.827703 0.033 Uiso 1 1 calc R U . . .
C11 C 0.07892(14) 0.17850(13) 0.93451(12) 0.0309(3) Uani 1 1 d . . . . .
H11 H 0.022715 0.156838 1.002561 0.037 Uiso 1 1 calc R U . . .
C12 C 0.10731(14) 0.28071(13) 0.94051(12) 0.0299(3) Uani 1 1 d . . . . .
H12 H 0.070633 0.327458 1.012769 0.036 Uiso 1 1 calc R U . . .
C13 C 0.18773(13) 0.31321(12) 0.84249(11) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.207523 0.381478 0.847752 0.032 Uiso 1 1 calc R U . . .
C14 C 0.24134(12) 0.24625(11) 0.73394(11) 0.0222(3) Uani 1 1 d . . . . .
C15 C 0.32094(12) 0.27882(10) 0.62915(11) 0.0207(2) Uani 1 1 d . . . . .
C16 C 0.37335(12) 0.21075(10) 0.52469(11) 0.0207(2) Uani 1 1 d . . . . .
C17 C 0.25476(12) 0.50003(10) 0.65830(10) 0.0205(2) Uani 1 1 d . . . . .
C18 C 0.12289(12) 0.52510(11) 0.68198(10) 0.0223(2) Uani 1 1 d . . . . .
H18 H 0.099143 0.459954 0.674909 0.027 Uiso 1 1 calc R U . . .
C19 C 0.02356(13) 0.64313(11) 0.71597(11) 0.0240(3) Uani 1 1 d . . . . .
C20 C 0.06199(13) 0.73763(11) 0.72204(12) 0.0273(3) Uani 1 1 d . . . . .
H20 H -0.003135 0.818651 0.744463 0.033 Uiso 1 1 calc R U . . .
C21 C 0.19446(13) 0.71470(11) 0.69569(12) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.219569 0.779989 0.698873 0.032 Uiso 1 1 calc R U . . .
C22 C 0.28920(12) 0.59736(11) 0.66497(10) 0.0212(2) Uani 1 1 d . . . . .
C23 C 0.50795(12) 0.46422(10) 0.63554(10) 0.0207(2) Uani 1 1 d . . . . .
C24 C 0.62451(12) 0.45194(11) 0.63660(11) 0.0235(3) Uani 1 1 d . . . . .
H24 H 0.641039 0.521997 0.642737 0.028 Uiso 1 1 calc R U . . .
C25 C 0.72159(12) 0.33566(11) 0.62866(11) 0.0239(3) Uani 1 1 d . . . . .
C26 C 0.84293(14) 0.31937(12) 0.63170(12) 0.0299(3) Uani 1 1 d . . . . .
H26 H 0.861942 0.388009 0.637418 0.036 Uiso 1 1 calc R U . . .
C27 C 0.93332(13) 0.20579(13) 0.62649(12) 0.0310(3) Uani 1 1 d . . . . .
H27 H 1.013905 0.196136 0.629690 0.037 Uiso 1 1 calc R U . . .
C28 C 0.90705(13) 0.10325(12) 0.61641(12) 0.0292(3) Uani 1 1 d . . . . .
H28 H 0.970241 0.024673 0.612699 0.035 Uiso 1 1 calc R U . . .
C29 C 0.79102(13) 0.11587(11) 0.61191(11) 0.0260(3) Uani 1 1 d . . . . .
H29 H 0.774912 0.045916 0.604373 0.031 Uiso 1 1 calc R U . . .
C30 C 0.69503(12) 0.23228(11) 0.61838(10) 0.0223(2) Uani 1 1 d . . . . .
C31 C 0.57143(12) 0.24870(11) 0.61871(10) 0.0220(2) Uani 1 1 d . . . . .
H31 H 0.553342 0.179683 0.612221 0.026 Uiso 1 1 calc R U . . .
C32 C 0.47785(12) 0.36197(11) 0.62818(10) 0.0203(2) Uani 1 1 d . . . . .
C33 C 0.67094(14) 0.18929(13) -0.00518(11) 0.0305(3) Uani 1 1 d . . . . .
C34 C 0.81048(15) 0.08976(14) -0.07593(13) 0.0366(3) Uani 1 1 d . . . . .
H34A H 0.855278 0.115934 -0.149586 0.044 Uiso 1 1 calc R U . . .
H34B H 0.864043 0.074671 -0.033476 0.044 Uiso 1 1 calc R U . . .
H34C H 0.801218 0.015121 -0.089910 0.044 Uiso 1 1 calc R U . . .
C35 C 0.68890(18) 0.30599(14) 0.01044(13) 0.0411(4) Uani 1 1 d . . . . .
H35A H 0.733166 0.329214 -0.065074 0.049 Uiso 1 1 calc R U . . .
H35B H 0.600853 0.371071 0.055214 0.049 Uiso 1 1 calc R U . . .
H35C H 0.744176 0.292259 0.051143 0.049 Uiso 1 1 calc R U . . .
C36 C 0.58640(17) 0.21266(16) -0.07079(13) 0.0422(4) Uani 1 1 d . . . . .
H36A H 0.630228 0.239607 -0.144269 0.051 Uiso 1 1 calc R U . . .
H36B H 0.577831 0.137734 -0.085081 0.051 Uiso 1 1 calc R U . . .
H36C H 0.497068 0.275574 -0.024981 0.051 Uiso 1 1 calc R U . . .
C37 C -0.12118(12) 0.66422(11) 0.74340(11) 0.0265(3) Uani 1 1 d . . . . .
C38 C -0.22000(14) 0.79184(13) 0.80542(14) 0.0347(3) Uani 1 1 d . . . . .
H38A H -0.193865 0.851769 0.757808 0.042 Uiso 1 1 calc R U . . .
H38B H -0.310570 0.802910 0.819091 0.042 Uiso 1 1 calc R U . . .
H38C H -0.218919 0.802640 0.879106 0.042 Uiso 1 1 calc R U . . .
C39 C -0.12821(14) 0.64766(14) 0.63033(13) 0.0339(3) Uani 1 1 d . . . . .
H39A H -0.065272 0.566122 0.589641 0.041 Uiso 1 1 calc R U . . .
H39B H -0.219563 0.658237 0.647082 0.041 Uiso 1 1 calc R U . . .
H39C H -0.104291 0.708074 0.582134 0.041 Uiso 1 1 calc R U . . .
C40 C -0.16589(13) 0.57368(13) 0.82085(12) 0.0311(3) Uani 1 1 d . . . . .
H40A H -0.104170 0.490819 0.783175 0.037 Uiso 1 1 calc R U . . .
H40B H -0.165199 0.586061 0.894431 0.037 Uiso 1 1 calc R U . . .
H40C H -0.256850 0.586331 0.834416 0.037 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C7 1.3849(14) . ?
O1 C6 1.3908(15) . ?
O2 C23 1.3870(14) . ?
O2 C22 1.3891(14) . ?
N1 C16 1.3717(16) . ?
N1 C1 1.3937(16) . ?
N1 H1 0.8800 . ?
N2 C32 1.4077(15) . ?
N2 C17 1.4094(15) . ?
N2 C15 1.4340(14) . ?
C1 C2 1.3907(18) . ?
C1 C6 1.3918(16) . ?
C2 C3 1.3939(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.4049(17) . ?
C3 C33 1.5276(18) . ?
C4 C5 1.3845(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.3815(17) . ?
C5 H5 0.9500 . ?
C7 C8 1.3552(18) . ?
C7 C16 1.4301(15) . ?
C8 C9 1.4258(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.4084(18) . ?
C9 C14 1.4283(16) . ?
C10 C11 1.3701(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.4082(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3736(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.4126(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4259(17) . ?
C15 C16 1.3775(17) . ?
C17 C18 1.3876(17) . ?
C17 C22 1.3986(15) . ?
C18 C19 1.4010(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.3959(17) . ?
C19 C37 1.5359(17) . ?
C20 C21 1.3914(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.3775(17) . ?
C21 H21 0.9500 . ?
C23 C24 1.3583(17) . ?
C23 C32 1.4247(15) . ?
C24 C25 1.4160(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.4143(17) . ?
C25 C30 1.4209(16) . ?
C26 C27 1.369(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.4085(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.3715(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.4160(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.4209(17) . ?
C31 C32 1.3693(17) . ?
C31 H31 0.9500 . ?
C33 C36 1.532(2) . ?
C33 C35 1.5339(18) . ?
C33 C34 1.535(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.5290(18) . ?
C37 C40 1.5346(18) . ?
C37 C39 1.5361(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C7 O1 C6 118.50(9) . . ?
C23 O2 C22 117.55(9) . . ?
C16 N1 C1 121.02(10) . . ?
C16 N1 H1 119.5 . . ?
C1 N1 H1 119.5 . . ?
C32 N2 C17 119.06(9) . . ?
C32 N2 C15 118.44(10) . . ?
C17 N2 C15 120.52(9) . . ?
C2 C1 C6 119.21(11) . . ?
C2 C1 N1 121.79(10) . . ?
C6 C1 N1 119.00(11) . . ?
C1 C2 C3 121.56(11) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C2 C3 C4 117.69(12) . . ?
C2 C3 C33 121.97(11) . . ?
C4 C3 C33 120.34(11) . . ?
C5 C4 C3 121.22(11) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.82(11) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 O1 118.13(10) . . ?
C5 C6 C1 120.44(11) . . ?
O1 C6 C1 121.43(11) . . ?
C8 C7 O1 118.15(10) . . ?
C8 C7 C16 121.19(11) . . ?
O1 C7 C16 120.65(11) . . ?
C7 C8 C9 120.80(10) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 121.88(11) . . ?
C10 C9 C14 118.92(12) . . ?
C8 C9 C14 119.20(11) . . ?
C11 C10 C9 121.09(12) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.07(12) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.38(12) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.73(11) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 123.01(11) . . ?
C13 C14 C9 118.78(11) . . ?
C15 C14 C9 118.21(11) . . ?
C16 C15 C14 121.67(10) . . ?
C16 C15 N2 117.18(11) . . ?
C14 C15 N2 121.11(10) . . ?
N1 C16 C15 122.46(10) . . ?
N1 C16 C7 118.61(11) . . ?
C15 C16 C7 118.91(11) . . ?
C18 C17 C22 118.15(11) . . ?
C18 C17 N2 122.94(10) . . ?
C22 C17 N2 118.91(10) . . ?
C17 C18 C19 122.29(11) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 117.72(11) . . ?
C20 C19 C37 122.66(11) . . ?
C18 C19 C37 119.62(10) . . ?
C21 C20 C19 120.85(11) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 120.03(11) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 O2 117.47(10) . . ?
C21 C22 C17 120.93(11) . . ?
O2 C22 C17 121.57(10) . . ?
C24 C23 O2 117.64(10) . . ?
C24 C23 C32 121.72(11) . . ?
O2 C23 C32 120.59(10) . . ?
C23 C24 C25 120.59(11) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 122.22(11) . . ?
C26 C25 C30 119.17(12) . . ?
C24 C25 C30 118.60(11) . . ?
C27 C26 C25 120.75(12) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.12(12) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.56(12) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.57(12) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C30 C25 118.82(11) . . ?
C29 C30 C31 121.93(11) . . ?
C25 C30 C31 119.22(11) . . ?
C32 C31 C30 121.36(11) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 N2 122.76(10) . . ?
C31 C32 C23 118.48(11) . . ?
N2 C32 C23 118.75(10) . . ?
C3 C33 C36 109.32(11) . . ?
C3 C33 C35 112.50(11) . . ?
C36 C33 C35 108.35(13) . . ?
C3 C33 C34 108.90(12) . . ?
C36 C33 C34 109.70(12) . . ?
C35 C33 C34 108.02(12) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C40 107.65(11) . . ?
C38 C37 C19 111.78(10) . . ?
C40 C37 C19 110.84(10) . . ?
C38 C37 C39 108.61(11) . . ?
C40 C37 C39 109.08(11) . . ?
C19 C37 C39 108.83(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C16 N1 C1 C2 170.98(11) . . . . ?
C16 N1 C1 C6 -8.39(17) . . . . ?
C6 C1 C2 C3 -0.95(18) . . . . ?
N1 C1 C2 C3 179.68(11) . . . . ?
C1 C2 C3 C4 -1.31(18) . . . . ?
C1 C2 C3 C33 178.13(11) . . . . ?
C2 C3 C4 C5 1.99(18) . . . . ?
C33 C3 C4 C5 -177.46(11) . . . . ?
C3 C4 C5 C6 -0.39(19) . . . . ?
C4 C5 C6 O1 178.57(10) . . . . ?
C4 C5 C6 C1 -1.95(18) . . . . ?
C7 O1 C6 C5 -174.56(10) . . . . ?
C7 O1 C6 C1 5.96(16) . . . . ?
C2 C1 C6 C5 2.61(18) . . . . ?
N1 C1 C6 C5 -178.00(11) . . . . ?
C2 C1 C6 O1 -177.92(10) . . . . ?
N1 C1 C6 O1 1.47(17) . . . . ?
C6 O1 C7 C8 174.59(10) . . . . ?
C6 O1 C7 C16 -6.74(16) . . . . ?
O1 C7 C8 C9 178.51(10) . . . . ?
C16 C7 C8 C9 -0.15(18) . . . . ?
C7 C8 C9 C10 179.42(11) . . . . ?
C7 C8 C9 C14 -0.81(18) . . . . ?
C8 C9 C10 C11 -179.34(12) . . . . ?
C14 C9 C10 C11 0.89(19) . . . . ?
C9 C10 C11 C12 -1.5(2) . . . . ?
C10 C11 C12 C13 0.4(2) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
C12 C13 C14 C15 177.46(11) . . . . ?
C12 C13 C14 C9 -1.67(19) . . . . ?
C10 C9 C14 C13 0.67(17) . . . . ?
C8 C9 C14 C13 -179.11(11) . . . . ?
C10 C9 C14 C15 -178.51(11) . . . . ?
C8 C9 C14 C15 1.72(17) . . . . ?
C13 C14 C15 C16 179.12(11) . . . . ?
C9 C14 C15 C16 -1.75(17) . . . . ?
C13 C14 C15 N2 1.80(18) . . . . ?
C9 C14 C15 N2 -179.07(10) . . . . ?
C32 N2 C15 C16 -82.79(14) . . . . ?
C17 N2 C15 C16 113.37(12) . . . . ?
C32 N2 C15 C14 94.64(13) . . . . ?
C17 N2 C15 C14 -69.19(15) . . . . ?
C1 N1 C16 C15 -173.91(11) . . . . ?
C1 N1 C16 C7 7.56(17) . . . . ?
C14 C15 C16 N1 -177.71(11) . . . . ?
N2 C15 C16 N1 -0.29(17) . . . . ?
C14 C15 C16 C7 0.82(17) . . . . ?
N2 C15 C16 C7 178.24(10) . . . . ?
C8 C7 C16 N1 178.74(11) . . . . ?
O1 C7 C16 N1 0.11(17) . . . . ?
C8 C7 C16 C15 0.16(18) . . . . ?
O1 C7 C16 C15 -178.47(10) . . . . ?
C32 N2 C17 C18 -167.70(11) . . . . ?
C15 N2 C17 C18 -3.96(17) . . . . ?
C32 N2 C17 C22 11.80(16) . . . . ?
C15 N2 C17 C22 175.54(10) . . . . ?
C22 C17 C18 C19 -2.33(18) . . . . ?
N2 C17 C18 C19 177.17(11) . . . . ?
C17 C18 C19 C20 2.07(18) . . . . ?
C17 C18 C19 C37 -178.68(11) . . . . ?
C18 C19 C20 C21 -0.31(19) . . . . ?
C37 C19 C20 C21 -179.54(12) . . . . ?
C19 C20 C21 C22 -1.1(2) . . . . ?
C20 C21 C22 O2 178.89(11) . . . . ?
C20 C21 C22 C17 0.83(19) . . . . ?
C23 O2 C22 C21 163.86(11) . . . . ?
C23 O2 C22 C17 -18.09(16) . . . . ?
C18 C17 C22 C21 0.85(18) . . . . ?
N2 C17 C22 C21 -178.68(11) . . . . ?
C18 C17 C22 O2 -177.13(10) . . . . ?
N2 C17 C22 O2 3.35(17) . . . . ?
C22 O2 C23 C24 -164.45(11) . . . . ?
C22 O2 C23 C32 17.84(16) . . . . ?
O2 C23 C24 C25 -176.74(10) . . . . ?
C32 C23 C24 C25 0.93(19) . . . . ?
C23 C24 C25 C26 -178.76(12) . . . . ?
C23 C24 C25 C30 0.63(18) . . . . ?
C24 C25 C26 C27 178.47(12) . . . . ?
C30 C25 C26 C27 -0.9(2) . . . . ?
C25 C26 C27 C28 0.9(2) . . . . ?
C26 C27 C28 C29 -0.1(2) . . . . ?
C27 C28 C29 C30 -0.6(2) . . . . ?
C28 C29 C30 C25 0.52(18) . . . . ?
C28 C29 C30 C31 -177.37(12) . . . . ?
C26 C25 C30 C29 0.22(18) . . . . ?
C24 C25 C30 C29 -179.19(11) . . . . ?
C26 C25 C30 C31 178.17(11) . . . . ?
C24 C25 C30 C31 -1.24(17) . . . . ?
C29 C30 C31 C32 178.19(11) . . . . ?
C25 C30 C31 C32 0.30(18) . . . . ?
C30 C31 C32 N2 -179.95(11) . . . . ?
C30 C31 C32 C23 1.22(18) . . . . ?
C17 N2 C32 C31 169.33(11) . . . . ?
C15 N2 C32 C31 5.26(17) . . . . ?
C17 N2 C32 C23 -11.84(16) . . . . ?
C15 N2 C32 C23 -175.92(10) . . . . ?
C24 C23 C32 C31 -1.87(18) . . . . ?
O2 C23 C32 C31 175.74(10) . . . . ?
C24 C23 C32 N2 179.26(11) . . . . ?
O2 C23 C32 N2 -3.13(16) . . . . ?
C2 C3 C33 C36 -119.70(14) . . . . ?
C4 C3 C33 C36 59.72(16) . . . . ?
C2 C3 C33 C35 0.72(19) . . . . ?
C4 C3 C33 C35 -179.85(12) . . . . ?
C2 C3 C33 C34 120.45(13) . . . . ?
C4 C3 C33 C34 -60.13(15) . . . . ?
C20 C19 C37 C38 -14.36(18) . . . . ?
C18 C19 C37 C38 166.43(12) . . . . ?
C20 C19 C37 C40 -134.45(13) . . . . ?
C18 C19 C37 C40 46.33(15) . . . . ?
C20 C19 C37 C39 105.59(14) . . . . ?
C18 C19 C37 C39 -73.62(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O2 . . 2_666 2.9948(17) 0.880 2.157 159.0 no
N1 H1 N2 . . . 2.7713(16) 0.880 2.449 102.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_xcalibur_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2332277'
loop_
_audit_author_name
_audit_author_address
'Daisuke Sakamaki'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C172 H172 N8 O8'
_chemical_formula_moiety         'C172 H172 N8 O8'
_chemical_formula_weight         2479.30
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3589(2)
_cell_length_b                   12.8347(3)
_cell_length_c                   22.1604(3)
_cell_angle_alpha                79.4229(15)
_cell_angle_beta                 87.2486(13)
_cell_angle_gamma                87.6565(16)
_cell_volume                     3449.59(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    32414
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      78.77
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324.00
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.989

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            64819
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_theta_max         79.776
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.746
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             22427
_reflns_number_gt                20382
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.567
_reflns_Friedel_fraction_max     0.540
_reflns_Friedel_fraction_full    0.617

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1398
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         22427
_refine_ls_number_parameters     1709
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0843P)²+0.9590P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 6609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(14)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.38098(17) 0.43382(18) 0.74401(10) 0.0233(5) Uani 1 1 d . . . . .
O2 O -0.14020(18) 0.19852(19) 0.71380(12) 0.0287(5) Uani 1 1 d . . . . .
O3 O 0.31138(17) 0.1856(2) 0.77795(11) 0.0280(5) Uani 1 1 d . . . . .
O4 O 0.82617(17) 0.43312(18) 0.81457(11) 0.0247(5) Uani 1 1 d . . . . .
O5 O 0.58587(18) 0.5158(2) 0.23820(11) 0.0315(5) Uani 1 1 d . . . . .
O6 O 1.0712(2) 0.8084(2) 0.11392(14) 0.0397(6) Uani 1 1 d . . . . .
O7 O 0.63753(18) 0.7553(2) 0.20617(11) 0.0309(5) Uani 1 1 d . . . . .
O8 O 0.12593(18) 0.52453(19) 0.31044(11) 0.0280(5) Uani 1 1 d . . . . .
N1 N 0.1661(2) 0.4216(2) 0.71324(12) 0.0216(5) Uani 1 1 d . . . . .
N2 N 0.0749(2) 0.2236(2) 0.73953(14) 0.0263(6) Uani 1 1 d . . . . .
N3 N 0.5314(2) 0.2005(2) 0.80252(12) 0.0212(5) Uani 1 1 d . . . . .
N4 N 0.6190(2) 0.4003(2) 0.77655(13) 0.0241(6) Uani 1 1 d . . . . .
N5 N 0.8052(2) 0.5476(2) 0.19824(13) 0.0248(6) Uani 1 1 d . . . . .
N6 N 0.8659(2) 0.7594(2) 0.16646(15) 0.0313(6) Uani 1 1 d . . . . .
N7 N 0.4164(2) 0.7588(2) 0.22923(13) 0.0243(6) Uani 1 1 d . . . . .
N8 N 0.3413(2) 0.5554(2) 0.26827(14) 0.0271(6) Uani 1 1 d . . . . .
C1 C 0.2478(2) 0.4383(2) 0.66647(14) 0.0197(6) Uani 1 1 d . . . . .
C2 C 0.2271(2) 0.4469(2) 0.60455(15) 0.0232(6) Uani 1 1 d . . . . .
H2 H 0.154604 0.441802 0.593147 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3091(3) 0.4627(3) 0.55867(15) 0.0243(6) Uani 1 1 d . . . . .
C4 C 0.4145(3) 0.4719(3) 0.57703(16) 0.0271(7) Uani 1 1 d . . . . .
H4 H 0.471909 0.484212 0.546768 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4368(3) 0.4635(3) 0.63808(15) 0.0255(7) Uani 1 1 d . . . . .
H5 H 0.509125 0.469142 0.649497 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3546(2) 0.4468(2) 0.68261(14) 0.0208(6) Uani 1 1 d . . . . .
C7 C 0.2979(2) 0.4521(2) 0.78552(14) 0.0207(6) Uani 1 1 d . . . . .
C8 C 0.3252(2) 0.4742(3) 0.84058(14) 0.0221(6) Uani 1 1 d . . . . .
H8 H 0.398971 0.483437 0.848012 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2439(3) 0.4834(3) 0.88676(15) 0.0234(6) Uani 1 1 d . . . . .
C10 C 0.2689(3) 0.5030(3) 0.94553(16) 0.0288(7) Uani 1 1 d . . . . .
H10 H 0.342073 0.512147 0.954201 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1895(3) 0.5088(3) 0.98949(15) 0.0312(7) Uani 1 1 d . . . . .
H11 H 0.207631 0.522250 1.028459 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0799(3) 0.4949(3) 0.97765(17) 0.0317(7) Uani 1 1 d . . . . .
H12 H 0.024937 0.498268 1.008739 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0534(3) 0.4764(3) 0.92116(15) 0.0266(7) Uani 1 1 d . . . . .
H13 H -0.020397 0.468150 0.913290 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1340(3) 0.4697(2) 0.87461(14) 0.0219(6) Uani 1 1 d . . . . .
C15 C 0.1086(2) 0.4511(3) 0.81611(15) 0.0220(6) Uani 1 1 d . . . . .
H15 H 0.034899 0.444568 0.807387 0.026 Uiso 1 1 calc R U . . .
C16 C 0.1877(2) 0.4422(2) 0.77155(14) 0.0200(6) Uani 1 1 d . . . . .
C17 C 0.0335(3) 0.1224(3) 0.74955(15) 0.0235(6) Uani 1 1 d . . . . .
C18 C 0.0954(3) 0.0325(3) 0.77349(15) 0.0250(7) Uani 1 1 d . . . . .
H18 H 0.168619 0.040122 0.782799 0.030 Uiso 1 1 calc R U . . .
C19 C 0.0523(3) -0.0687(3) 0.78417(15) 0.0263(7) Uani 1 1 d . . . . .
C20 C -0.0548(3) -0.0764(3) 0.76912(16) 0.0298(7) Uani 1 1 d . . . . .
H20 H -0.085376 -0.144411 0.774971 0.036 Uiso 1 1 calc R U . . .
C21 C -0.1177(3) 0.0118(3) 0.74598(16) 0.0288(7) Uani 1 1 d . . . . .
H21 H -0.190938 0.004251 0.736666 0.035 Uiso 1 1 calc R U . . .
C22 C -0.0739(3) 0.1112(3) 0.73639(15) 0.0244(6) Uani 1 1 d . . . . .
C23 C -0.0956(2) 0.2969(3) 0.69993(15) 0.0236(6) Uani 1 1 d . . . . .
C24 C -0.1594(3) 0.3811(3) 0.67519(15) 0.0255(7) Uani 1 1 d . . . . .
H24 H -0.232442 0.370340 0.667039 0.031 Uiso 1 1 calc R U . . .
C25 C -0.1185(2) 0.4848(3) 0.66131(14) 0.0233(6) Uani 1 1 d . . . . .
C26 C -0.1846(3) 0.5746(3) 0.63696(15) 0.0281(7) Uani 1 1 d . . . . .
H26 H -0.258483 0.565457 0.629771 0.034 Uiso 1 1 calc R U . . .
C27 C -0.1435(3) 0.6737(3) 0.62376(16) 0.0318(7) Uani 1 1 d . . . . .
H27 H -0.188723 0.732510 0.607026 0.038 Uiso 1 1 calc R U . . .
C28 C -0.0344(3) 0.6893(3) 0.63480(17) 0.0313(7) Uani 1 1 d . . . . .
H28 H -0.006244 0.758412 0.625414 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0309(3) 0.6044(3) 0.65912(16) 0.0276(7) Uani 1 1 d . . . . .
H29 H 0.104125 0.615628 0.666804 0.033 Uiso 1 1 calc R U . . .
C30 C -0.0088(3) 0.5007(3) 0.67293(15) 0.0237(6) Uani 1 1 d . . . . .
C31 C 0.0557(2) 0.4106(3) 0.69873(14) 0.0228(6) Uani 1 1 d . . . . .
C32 C 0.0147(2) 0.3104(3) 0.71283(14) 0.0223(6) Uani 1 1 d . . . . .
C33 C 0.2867(3) 0.4673(3) 0.49104(16) 0.0285(7) Uani 1 1 d . . . . .
C34 C 0.3354(3) 0.3658(3) 0.47211(17) 0.0399(9) Uani 1 1 d . . . . .
H34A H 0.322112 0.366841 0.428766 0.048 Uiso 1 1 calc R U . . .
H34B H 0.413664 0.361759 0.477997 0.048 Uiso 1 1 calc R U . . .
H34C H 0.301656 0.304005 0.497466 0.048 Uiso 1 1 calc R U . . .
C35 C 0.3375(3) 0.5644(3) 0.45093(18) 0.0391(9) Uani 1 1 d . . . . .
H35A H 0.322175 0.565717 0.407814 0.047 Uiso 1 1 calc R U . . .
H35B H 0.306866 0.628976 0.463671 0.047 Uiso 1 1 calc R U . . .
H35C H 0.416114 0.560663 0.455619 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1654(3) 0.4755(4) 0.47968(17) 0.0371(9) Uani 1 1 d . . . . .
H36A H 0.154425 0.478250 0.435898 0.045 Uiso 1 1 calc R U . . .
H36B H 0.129938 0.413456 0.503736 0.045 Uiso 1 1 calc R U . . .
H36C H 0.133970 0.540063 0.492108 0.045 Uiso 1 1 calc R U . . .
C37 C 0.1187(3) -0.1676(3) 0.81167(16) 0.0294(7) Uani 1 1 d . . . . .
C38 C 0.2333(3) -0.1405(3) 0.82449(19) 0.0353(8) Uani 1 1 d . . . . .
H38A H 0.273492 -0.205550 0.842056 0.042 Uiso 1 1 calc R U . . .
H38B H 0.270066 -0.107212 0.786043 0.042 Uiso 1 1 calc R U . . .
H38C H 0.229982 -0.091408 0.853617 0.042 Uiso 1 1 calc R U . . .
C39 C 0.1248(3) -0.2470(3) 0.76748(18) 0.0359(8) Uani 1 1 d . . . . .
H39A H 0.051303 -0.264715 0.759052 0.043 Uiso 1 1 calc R U . . .
H39B H 0.162451 -0.215366 0.728956 0.043 Uiso 1 1 calc R U . . .
H39C H 0.164515 -0.311551 0.786234 0.043 Uiso 1 1 calc R U . . .
C40 C 0.0639(3) -0.2208(3) 0.87310(18) 0.0372(8) Uani 1 1 d . . . . .
H40A H -0.010124 -0.239034 0.866044 0.045 Uiso 1 1 calc R U . . .
H40B H 0.105374 -0.285448 0.889986 0.045 Uiso 1 1 calc R U . . .
H40C H 0.061657 -0.171784 0.902253 0.045 Uiso 1 1 calc R U . . .
C41 C 0.5028(2) 0.1843(2) 0.74430(15) 0.0212(6) Uani 1 1 d . . . . .
C42 C 0.5775(3) 0.1764(3) 0.69578(15) 0.0241(6) Uani 1 1 d . . . . .
H42 H 0.652485 0.181888 0.701894 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5452(3) 0.1605(3) 0.63830(16) 0.0277(7) Uani 1 1 d . . . . .
C44 C 0.4358(3) 0.1500(3) 0.63103(17) 0.0325(8) Uani 1 1 d . . . . .
H44 H 0.412128 0.137163 0.592970 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3598(3) 0.1579(3) 0.67858(17) 0.0309(7) Uani 1 1 d . . . . .
H45 H 0.284973 0.151247 0.672640 0.037 Uiso 1 1 calc R U . . .
C46 C 0.3927(3) 0.1753(3) 0.73376(15) 0.0235(6) Uani 1 1 d . . . . .
C47 C 0.3403(2) 0.1953(2) 0.83604(15) 0.0222(6) Uani 1 1 d . . . . .
C48 C 0.2586(3) 0.1987(3) 0.87921(16) 0.0258(7) Uani 1 1 d . . . . .
H48 H 0.185887 0.191191 0.868950 0.031 Uiso 1 1 calc R U . . .
C49 C 0.2806(3) 0.2133(3) 0.93925(16) 0.0272(7) Uani 1 1 d . . . . .
C50 C 0.1988(3) 0.2186(3) 0.98529(17) 0.0328(8) Uani 1 1 d . . . . .
H50 H 0.125123 0.212979 0.976237 0.039 Uiso 1 1 calc R U . . .
C51 C 0.2239(3) 0.2319(3) 1.04266(18) 0.0413(9) Uani 1 1 d . . . . .
H51 H 0.167776 0.234374 1.073223 0.050 Uiso 1 1 calc R U . . .
C52 C 0.3321(4) 0.2418(4) 1.05687(19) 0.0463(10) Uani 1 1 d . . . . .
H52 H 0.348898 0.251486 1.096816 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4130(3) 0.2376(4) 1.01309(18) 0.0403(9) Uani 1 1 d . . . . .
H53 H 0.485955 0.244178 1.023144 0.048 Uiso 1 1 calc R U . . .
C54 C 0.3906(3) 0.2237(3) 0.95321(16) 0.0283(7) Uani 1 1 d . . . . .
C55 C 0.4732(3) 0.2191(3) 0.90727(15) 0.0264(7) Uani 1 1 d . . . . .
H55 H 0.546473 0.225908 0.916756 0.032 Uiso 1 1 calc R U . . .
C56 C 0.4505(2) 0.2050(2) 0.84946(15) 0.0219(6) Uani 1 1 d . . . . .
C57 C 0.6531(2) 0.5028(3) 0.77510(15) 0.0227(6) Uani 1 1 d . . . . .
C58 C 0.5864(2) 0.5907(3) 0.75400(15) 0.0233(6) Uani 1 1 d . . . . .
H58 H 0.515668 0.580097 0.741669 0.028 Uiso 1 1 calc R U . . .
C59 C 0.6206(3) 0.6934(3) 0.75055(15) 0.0251(7) Uani 1 1 d . . . . .
C60 C 0.7252(3) 0.7067(3) 0.76901(16) 0.0290(7) Uani 1 1 d . . . . .
H60 H 0.750767 0.776128 0.766837 0.035 Uiso 1 1 calc R U . . .
C61 C 0.7923(3) 0.6191(3) 0.79053(15) 0.0256(7) Uani 1 1 d . . . . .
H61 H 0.862827 0.629008 0.803344 0.031 Uiso 1 1 calc R U . . .
C62 C 0.7565(2) 0.5185(3) 0.79321(14) 0.0217(6) Uani 1 1 d . . . . .
C63 C 0.7842(2) 0.3324(3) 0.82604(15) 0.0220(6) Uani 1 1 d . . . . .
C64 C 0.8447(3) 0.2516(3) 0.85746(15) 0.0263(7) Uani 1 1 d . . . . .
H64 H 0.913336 0.265492 0.871314 0.032 Uiso 1 1 calc R U . . .
C65 C 0.8069(3) 0.1465(3) 0.86993(15) 0.0260(7) Uani 1 1 d . . . . .
C66 C 0.8670(3) 0.0604(3) 0.90313(17) 0.0317(8) Uani 1 1 d . . . . .
H66 H 0.935885 0.072281 0.917472 0.038 Uiso 1 1 calc R U . . .
C67 C 0.8276(3) -0.0393(3) 0.91487(17) 0.0345(8) Uani 1 1 d . . . . .
H67 H 0.869136 -0.095968 0.937401 0.041 Uiso 1 1 calc R U . . .
C68 C 0.7264(3) -0.0590(3) 0.89400(18) 0.0323(7) Uani 1 1 d . . . . .
H68 H 0.700098 -0.128903 0.902032 0.039 Uiso 1 1 calc R U . . .
C69 C 0.6652(3) 0.0228(3) 0.86192(16) 0.0274(7) Uani 1 1 d . . . . .
H69 H 0.596329 0.008971 0.848326 0.033 Uiso 1 1 calc R U . . .
C70 C 0.7034(3) 0.1265(3) 0.84903(15) 0.0230(6) Uani 1 1 d . . . . .
C71 C 0.6413(2) 0.2138(3) 0.81729(15) 0.0221(6) Uani 1 1 d . . . . .
C72 C 0.6792(2) 0.3149(2) 0.80621(14) 0.0207(6) Uani 1 1 d . . . . .
C73 C 0.6273(3) 0.1597(3) 0.58420(16) 0.0300(7) Uani 1 1 d . . . . .
C74 C 0.7325(3) 0.0996(4) 0.60434(18) 0.0390(9) Uani 1 1 d . . . . .
H74A H 0.716879 0.025849 0.622215 0.047 Uiso 1 1 calc R U . . .
H74B H 0.782839 0.101346 0.568671 0.047 Uiso 1 1 calc R U . . .
H74C H 0.765199 0.133127 0.635066 0.047 Uiso 1 1 calc R U . . .
C75 C 0.6525(3) 0.2747(3) 0.55638(19) 0.0415(9) Uani 1 1 d . . . . .
H75A H 0.585254 0.313685 0.543341 0.050 Uiso 1 1 calc R U . . .
H75B H 0.685350 0.307881 0.587182 0.050 Uiso 1 1 calc R U . . .
H75C H 0.702990 0.276100 0.520787 0.050 Uiso 1 1 calc R U . . .
C76 C 0.5814(3) 0.1082(4) 0.53388(18) 0.0398(9) Uani 1 1 d . . . . .
H76A H 0.513641 0.145446 0.520143 0.048 Uiso 1 1 calc R U . . .
H76B H 0.633998 0.112790 0.499044 0.048 Uiso 1 1 calc R U . . .
H76C H 0.567274 0.033581 0.550365 0.048 Uiso 1 1 calc R U . . .
C77 C 0.5482(3) 0.7894(3) 0.72358(18) 0.0315(7) Uani 1 1 d . . . . .
C78 C 0.5460(4) 0.8735(4) 0.7629(3) 0.0518(12) Uani 1 1 d . . . . .
H78A H 0.620286 0.893737 0.767704 0.062 Uiso 1 1 calc R U . . .
H78B H 0.503850 0.935685 0.743144 0.062 Uiso 1 1 calc R U . . .
H78C H 0.512610 0.845726 0.803312 0.062 Uiso 1 1 calc R U . . .
C79 C 0.5952(5) 0.8345(5) 0.6588(2) 0.0689(17) Uani 1 1 d . . . . .
H79A H 0.596447 0.779502 0.633335 0.083 Uiso 1 1 calc R U . . .
H79B H 0.549852 0.895160 0.640097 0.083 Uiso 1 1 calc R U . . .
H79C H 0.669089 0.857394 0.661759 0.083 Uiso 1 1 calc R U . . .
C80 C 0.4328(3) 0.7584(3) 0.7163(2) 0.0423(9) Uani 1 1 d . . . . .
H80A H 0.433724 0.703571 0.690734 0.051 Uiso 1 1 calc R U . . .
H80B H 0.399508 0.730782 0.756809 0.051 Uiso 1 1 calc R U . . .
H80C H 0.390748 0.820741 0.696642 0.051 Uiso 1 1 calc R U . . .
C81 C 0.7252(3) 0.5396(3) 0.15588(15) 0.0240(6) Uani 1 1 d . . . . .
C82 C 0.7488(3) 0.5507(3) 0.09321(15) 0.0247(6) Uani 1 1 d . . . . .
H82 H 0.821733 0.561407 0.078481 0.030 Uiso 1 1 calc R U . . .
C83 C 0.6693(3) 0.5467(3) 0.05088(16) 0.0292(7) Uani 1 1 d . . . . .
C84 C 0.5640(3) 0.5271(3) 0.07420(16) 0.0316(7) Uani 1 1 d . . . . .
H84 H 0.508497 0.521739 0.046840 0.038 Uiso 1 1 calc R U . . .
C85 C 0.5389(3) 0.5154(3) 0.13635(17) 0.0323(8) Uani 1 1 d . . . . .
H85 H 0.466549 0.502162 0.151371 0.039 Uiso 1 1 calc R U . . .
C86 C 0.6186(3) 0.5228(3) 0.17682(15) 0.0257(7) Uani 1 1 d . . . . .
C87 C 0.6647(3) 0.5204(3) 0.28008(15) 0.0245(6) Uani 1 1 d . . . . .
C88 C 0.6312(3) 0.5122(3) 0.33986(16) 0.0282(7) Uani 1 1 d . . . . .
H88 H 0.556993 0.501042 0.351383 0.034 Uiso 1 1 calc R U . . .
C89 C 0.7060(3) 0.5200(3) 0.38553(16) 0.0286(7) Uani 1 1 d . . . . .
C90 C 0.6735(3) 0.5163(3) 0.44742(17) 0.0368(8) Uani 1 1 d . . . . .
H90 H 0.599233 0.508102 0.459852 0.044 Uiso 1 1 calc R U . . .
C91 C 0.7474(3) 0.5245(4) 0.48988(18) 0.0415(9) Uani 1 1 d . . . . .
H91 H 0.724043 0.523390 0.531456 0.050 Uiso 1 1 calc R U . . .
C92 C 0.8582(3) 0.5346(3) 0.47255(17) 0.0387(9) Uani 1 1 d . . . . .
H92 H 0.909454 0.538849 0.502552 0.046 Uiso 1 1 calc R U . . .
C93 C 0.8920(3) 0.5381(3) 0.41277(17) 0.0319(7) Uani 1 1 d . . . . .
H93 H 0.966766 0.545374 0.401397 0.038 Uiso 1 1 calc R U . . .
C94 C 0.8171(3) 0.5311(3) 0.36735(16) 0.0276(7) Uani 1 1 d . . . . .
C95 C 0.8493(3) 0.5374(3) 0.30475(15) 0.0236(6) Uani 1 1 d . . . . .
H95 H 0.923957 0.543707 0.292842 0.028 Uiso 1 1 calc R U . . .
C96 C 0.7758(3) 0.5347(3) 0.26083(15) 0.0232(6) Uani 1 1 d . . . . .
C97 C 0.8901(3) 0.8649(3) 0.14407(18) 0.0322(8) Uani 1 1 d . . . . .
C98 C 0.8173(3) 0.9478(3) 0.14961(19) 0.0358(8) Uani 1 1 d . . . . .
H98 H 0.749181 0.932259 0.170396 0.043 Uiso 1 1 calc R U . . .
C99 C 0.8399(3) 1.0527(3) 0.1260(2) 0.0433(10) Uani 1 1 d . . . . .
C100 C 0.9408(4) 1.0724(3) 0.0968(2) 0.0478(11) Uani 1 1 d . . . . .
H100 H 0.958760 1.143415 0.079927 0.057 Uiso 1 1 calc R U . . .
C101 C 1.0159(3) 0.9910(3) 0.0918(2) 0.0454(10) Uani 1 1 d . . . . .
H101 H 1.084174 1.006523 0.071241 0.054 Uiso 1 1 calc R U . . .
C102 C 0.9920(3) 0.8880(3) 0.11625(19) 0.0361(8) Uani 1 1 d . . . . .
C103 C 1.0459(3) 0.7048(3) 0.13622(16) 0.0276(7) Uani 1 1 d . . . . .
C104 C 1.1243(3) 0.6280(3) 0.13551(15) 0.0272(7) Uani 1 1 d . . . . .
H104 H 1.195251 0.647241 0.120363 0.033 Uiso 1 1 calc R U . . .
C105 C 1.1027(3) 0.5195(3) 0.15685(14) 0.0240(6) Uani 1 1 d . . . . .
C106 C 1.1842(3) 0.4390(3) 0.15983(15) 0.0272(7) Uani 1 1 d . . . . .
H106 H 1.256495 0.457383 0.147011 0.033 Uiso 1 1 calc R U . . .
C107 C 1.1617(3) 0.3355(3) 0.18065(17) 0.0316(7) Uani 1 1 d . . . . .
H107 H 1.217870 0.282325 0.182634 0.038 Uiso 1 1 calc R U . . .
C108 C 1.0544(3) 0.3073(3) 0.19928(19) 0.0354(8) Uani 1 1 d . . . . .
H108 H 1.038413 0.234898 0.213191 0.042 Uiso 1 1 calc R U . . .
C109 C 0.9732(3) 0.3836(3) 0.19748(17) 0.0309(7) Uani 1 1 d . . . . .
H109 H 0.901440 0.363406 0.210394 0.037 Uiso 1 1 calc R U . . .
C110 C 0.9945(3) 0.4907(3) 0.17688(15) 0.0251(7) Uani 1 1 d . . . . .
C111 C 0.9145(3) 0.5729(3) 0.17751(14) 0.0240(6) Uani 1 1 d . . . . .
C112 C 0.9387(3) 0.6781(3) 0.16021(15) 0.0254(7) Uani 1 1 d . . . . .
C113 C 0.7005(3) 0.5611(3) -0.01799(16) 0.0329(8) Uani 1 1 d . . . . .
C114 C 0.7827(4) 0.6503(3) -0.03621(19) 0.0417(9) Uani 1 1 d . . . . .
H11A H 0.750169 0.717060 -0.027368 0.050 Uiso 1 1 calc R U . . .
H11B H 0.848049 0.632003 -0.012599 0.050 Uiso 1 1 calc R U . . .
H11C H 0.802055 0.658363 -0.080189 0.050 Uiso 1 1 calc R U . . .
C115 C 0.6032(3) 0.5940(5) -0.0575(2) 0.0529(12) Uani 1 1 d . . . . .
H11D H 0.570299 0.660093 -0.047962 0.063 Uiso 1 1 calc R U . . .
H11E H 0.626765 0.604795 -0.101034 0.063 Uiso 1 1 calc R U . . .
H11F H 0.549823 0.538160 -0.049083 0.063 Uiso 1 1 calc R U . . .
C116 C 0.7528(3) 0.4586(3) -0.03210(18) 0.0407(9) Uani 1 1 d . . . . .
H11G H 0.815262 0.438412 -0.006352 0.049 Uiso 1 1 calc R U . . .
H11H H 0.699965 0.402342 -0.023557 0.049 Uiso 1 1 calc R U . . .
H11I H 0.776907 0.468977 -0.075508 0.049 Uiso 1 1 calc R U . . .
C117 C 0.7586(4) 1.1410(4) 0.1371(3) 0.0544(12) Uani 1 1 d . . . . .
C118 C 0.7877(5) 1.2463(4) 0.1024(3) 0.0662(15) Uani 1 1 d . . . . .
H11J H 0.733010 1.299505 0.111239 0.079 Uiso 1 1 calc R U . . .
H11K H 0.858687 1.264529 0.114494 0.079 Uiso 1 1 calc R U . . .
H11L H 0.790564 1.244695 0.058264 0.079 Uiso 1 1 calc R U . . .
C119 C 0.6438(4) 1.1117(4) 0.1243(3) 0.0555(12) Uani 1 1 d . . . . .
H11M H 0.627822 1.041554 0.148201 0.067 Uiso 1 1 calc R U . . .
H11N H 0.591300 1.164433 0.136143 0.067 Uiso 1 1 calc R U . . .
H11O H 0.639105 1.110569 0.080432 0.067 Uiso 1 1 calc R U . . .
C120 C 0.7553(4) 1.1509(4) 0.2067(3) 0.0587(12) Uani 1 1 d . . . . .
H12A H 0.736225 1.082680 0.232042 0.070 Uiso 1 1 calc R U . . .
H12B H 0.826612 1.170635 0.217523 0.070 Uiso 1 1 calc R U . . .
H12C H 0.700908 1.205409 0.213973 0.070 Uiso 1 1 calc R U . . .
C121 C 0.4564(2) 0.7831(2) 0.16802(15) 0.0229(6) Uani 1 1 d . . . . .
C122 C 0.3919(3) 0.8077(3) 0.11698(15) 0.0250(6) Uani 1 1 d . . . . .
H122 H 0.315319 0.807135 0.123056 0.030 Uiso 1 1 calc R U . . .
C123 C 0.4369(3) 0.8332(3) 0.05700(16) 0.0259(7) Uani 1 1 d . . . . .
C124 C 0.5497(3) 0.8329(3) 0.04904(16) 0.0294(7) Uani 1 1 d . . . . .
H124 H 0.581900 0.850423 0.008840 0.035 Uiso 1 1 calc R U . . .
C125 C 0.6148(3) 0.8075(3) 0.09871(16) 0.0296(7) Uani 1 1 d . . . . .
H125 H 0.691449 0.806309 0.092500 0.036 Uiso 1 1 calc R U . . .
C126 C 0.5691(3) 0.7838(3) 0.15752(16) 0.0267(7) Uani 1 1 d . . . . .
C127 C 0.5978(3) 0.7749(3) 0.26274(16) 0.0268(7) Uani 1 1 d . . . . .
C128 C 0.6698(3) 0.7881(3) 0.30484(17) 0.0308(7) Uani 1 1 d . . . . .
H128 H 0.745106 0.790257 0.293947 0.037 Uiso 1 1 calc R U . . .
C129 C 0.6330(3) 0.7987(3) 0.36496(17) 0.0310(7) Uani 1 1 d . . . . .
C130 C 0.7051(3) 0.8123(3) 0.4108(2) 0.0417(9) Uani 1 1 d . . . . .
H130 H 0.780932 0.813701 0.401532 0.050 Uiso 1 1 calc R U . . .
C131 C 0.6658(4) 0.8234(4) 0.46815(19) 0.0456(10) Uani 1 1 d . . . . .
H131 H 0.714729 0.832275 0.498484 0.055 Uiso 1 1 calc R U . . .
C132 C 0.5536(4) 0.8217(3) 0.48261(19) 0.0425(9) Uani 1 1 d . . . . .
H132 H 0.527215 0.830433 0.522414 0.051 Uiso 1 1 calc R U . . .
C133 C 0.4828(3) 0.8077(3) 0.43973(17) 0.0339(8) Uani 1 1 d . . . . .
H133 H 0.407390 0.805699 0.450186 0.041 Uiso 1 1 calc R U . . .
C134 C 0.5200(3) 0.7962(3) 0.37991(16) 0.0280(7) Uani 1 1 d . . . . .
C135 C 0.4474(3) 0.7832(3) 0.33425(15) 0.0254(7) Uani 1 1 d . . . . .
H135 H 0.371804 0.781531 0.344219 0.031 Uiso 1 1 calc R U . . .
C136 C 0.4840(3) 0.7731(2) 0.27608(15) 0.0235(6) Uani 1 1 d . . . . .
C137 C 0.3070(3) 0.4533(3) 0.29240(15) 0.0249(6) Uani 1 1 d . . . . .
C138 C 0.3769(3) 0.3649(3) 0.29645(16) 0.0277(7) Uani 1 1 d . . . . .
H138 H 0.450153 0.373951 0.282083 0.033 Uiso 1 1 calc R U . . .
C139 C 0.3423(3) 0.2633(3) 0.32103(17) 0.0306(7) Uani 1 1 d . . . . .
C140 C 0.2342(3) 0.2518(3) 0.34099(17) 0.0319(7) Uani 1 1 d . . . . .
H140 H 0.208608 0.183189 0.357611 0.038 Uiso 1 1 calc R U . . .
C141 C 0.1629(3) 0.3398(3) 0.33687(16) 0.0292(7) Uani 1 1 d . . . . .
H141 H 0.089190 0.330881 0.350420 0.035 Uiso 1 1 calc R U . . .
C142 C 0.1993(3) 0.4392(3) 0.31323(15) 0.0251(6) Uani 1 1 d . . . . .
C143 C 0.1612(3) 0.6245(3) 0.28765(15) 0.0243(6) Uani 1 1 d . . . . .
C144 C 0.0883(3) 0.7073(3) 0.28621(16) 0.0281(7) Uani 1 1 d . . . . .
H144 H 0.015802 0.694135 0.300878 0.034 Uiso 1 1 calc R U . . .
C145 C 0.1189(3) 0.8129(3) 0.26320(16) 0.0292(7) Uani 1 1 d . . . . .
C146 C 0.0444(3) 0.8985(3) 0.2608(2) 0.0391(9) Uani 1 1 d . . . . .
H146 H -0.028633 0.885649 0.274629 0.047 Uiso 1 1 calc R U . . .
C147 C 0.0744(3) 0.9993(3) 0.2390(2) 0.0486(11) Uani 1 1 d . . . . .
H147 H 0.022281 1.056189 0.237450 0.058 Uiso 1 1 calc R U . . .
C148 C 0.1824(3) 1.0202(3) 0.2188(2) 0.0456(10) Uani 1 1 d . . . . .
H148 H 0.203053 1.091044 0.203888 0.055 Uiso 1 1 calc R U . . .
C149 C 0.2577(3) 0.9387(3) 0.22059(19) 0.0355(8) Uani 1 1 d . . . . .
H149 H 0.330467 0.953565 0.206954 0.043 Uiso 1 1 calc R U . . .
C150 C 0.2284(3) 0.8325(3) 0.24254(16) 0.0279(7) Uani 1 1 d . . . . .
C151 C 0.3026(2) 0.7445(3) 0.24444(15) 0.0241(6) Uani 1 1 d . . . . .
C152 C 0.2714(2) 0.6421(3) 0.26610(14) 0.0229(6) Uani 1 1 d . . . . .
C153 C 0.3642(3) 0.8609(3) 0.00204(16) 0.0303(7) Uani 1 1 d . . . . .
C154 C 0.4277(3) 0.9105(3) -0.05636(17) 0.0362(8) Uani 1 1 d . . . . .
H15A H 0.485335 0.860670 -0.065984 0.043 Uiso 1 1 calc R U . . .
H15B H 0.378661 0.926717 -0.090547 0.043 Uiso 1 1 calc R U . . .
H15C H 0.459806 0.976036 -0.049999 0.043 Uiso 1 1 calc R U . . .
C155 C 0.2757(4) 0.9403(4) 0.01551(19) 0.0469(10) Uani 1 1 d . . . . .
H15D H 0.229011 0.958139 -0.019673 0.056 Uiso 1 1 calc R U . . .
H15E H 0.232292 0.909204 0.052066 0.056 Uiso 1 1 calc R U . . .
H15F H 0.308799 1.004719 0.022831 0.056 Uiso 1 1 calc R U . . .
C156 C 0.3129(4) 0.7590(4) -0.00797(19) 0.0440(10) Uani 1 1 d . . . . .
H15G H 0.370136 0.707961 -0.016639 0.053 Uiso 1 1 calc R U . . .
H15H H 0.270600 0.728360 0.029110 0.053 Uiso 1 1 calc R U . . .
H15I H 0.265277 0.775426 -0.042784 0.053 Uiso 1 1 calc R U . . .
C157 C 0.4237(3) 0.1687(3) 0.3251(2) 0.0403(9) Uani 1 1 d . . . . .
C158 C 0.5262(4) 0.1932(4) 0.3548(3) 0.0572(12) Uani 1 1 d . . . . .
H15J H 0.556713 0.258448 0.331368 0.069 Uiso 1 1 calc R U . . .
H15K H 0.508422 0.202561 0.397109 0.069 Uiso 1 1 calc R U . . .
H15L H 0.579399 0.134373 0.355076 0.069 Uiso 1 1 calc R U . . .
C159 C 0.4539(4) 0.1514(4) 0.2596(3) 0.0549(12) Uani 1 1 d . . . . .
H15M H 0.485382 0.215852 0.235785 0.066 Uiso 1 1 calc R U . . .
H15N H 0.506824 0.092105 0.261168 0.066 Uiso 1 1 calc R U . . .
H15O H 0.388725 0.135239 0.240006 0.066 Uiso 1 1 calc R U . . .
C160 C 0.3751(5) 0.0675(4) 0.3609(3) 0.0703(17) Uani 1 1 d . . . . .
H16A H 0.309374 0.052665 0.341377 0.084 Uiso 1 1 calc R U . . .
H16B H 0.427812 0.008311 0.361179 0.084 Uiso 1 1 calc R U . . .
H16C H 0.356836 0.076499 0.403212 0.084 Uiso 1 1 calc R U . . .
C161 C 0.2799(4) 0.7624(4) 0.5793(2) 0.0542(12) Uani 1 1 d . . . . .
H16D H 0.352913 0.736624 0.568936 0.065 Uiso 1 1 calc R U . . .
H16E H 0.262763 0.737713 0.623145 0.065 Uiso 1 1 calc R U . . .
H16F H 0.227195 0.735287 0.554937 0.065 Uiso 1 1 calc R U . . .
C162 C 0.2751(4) 0.8832(4) 0.5654(2) 0.0530(11) Uani 1 1 d . . . . .
H16M H 0.329732 0.910050 0.589476 0.064 Uiso 1 1 calc R U . . .
H16N H 0.294178 0.907625 0.521295 0.064 Uiso 1 1 calc R U . . .
C163 C 0.1645(4) 0.9299(4) 0.5802(2) 0.0476(10) Uani 1 1 d . . . . .
H16O H 0.147410 0.907581 0.624736 0.057 Uiso 1 1 calc R U . . .
H16P H 0.109822 0.899452 0.557866 0.057 Uiso 1 1 calc R U . . .
C164 C 0.1534(4) 1.0499(4) 0.5644(2) 0.0483(10) Uani 1 1 d . . . . .
H16Q H 0.175746 1.072955 0.520651 0.058 Uiso 1 1 calc R U . . .
H16R H 0.203573 1.080662 0.589359 0.058 Uiso 1 1 calc R U . . .
C165 C 0.0393(4) 1.0936(4) 0.5752(2) 0.0576(13) Uani 1 1 d . . . . .
H16S H -0.010465 1.065128 0.549021 0.069 Uiso 1 1 calc R U . . .
H16T H 0.015805 1.068328 0.618592 0.069 Uiso 1 1 calc R U . . .
C166 C 0.0302(5) 1.2105(5) 0.5619(3) 0.0730(18) Uani 1 1 d . . . . .
H16G H -0.044951 1.233424 0.569788 0.088 Uiso 1 1 calc R U . . .
H16H H 0.077857 1.239382 0.588415 0.088 Uiso 1 1 calc R U . . .
H16I H 0.051563 1.236179 0.518780 0.088 Uiso 1 1 calc R U . . .
C167 C 0.8390(5) 0.2509(5) 0.3826(3) 0.0781(18) Uani 1 1 d . . . . .
H16J H 0.761896 0.271961 0.384179 0.094 Uiso 1 1 calc R U . . .
H16K H 0.877349 0.283731 0.411550 0.094 Uiso 1 1 calc R U . . .
H16L H 0.869522 0.274412 0.340873 0.094 Uiso 1 1 calc R U . . .
C168 C 0.8512(5) 0.1339(5) 0.3993(3) 0.0726(16) Uani 1 1 d . . . . .
H16U H 0.810177 0.101899 0.370404 0.087 Uiso 1 1 calc R U . . .
H16V H 0.817988 0.111198 0.440938 0.087 Uiso 1 1 calc R U . . .
C169 C 0.9671(4) 0.0906(4) 0.3986(2) 0.0550(12) Uani 1 1 d . . . . .
H16W H 0.999931 0.112435 0.356777 0.066 Uiso 1 1 calc R U . . .
H16X H 1.008329 0.123371 0.427020 0.066 Uiso 1 1 calc R U . . .
C170 C 0.9798(5) -0.0289(4) 0.4165(2) 0.0582(12) Uani 1 1 d . . . . .
H17D H 0.947877 -0.050061 0.458630 0.070 Uiso 1 1 calc R U . . .
H17E H 0.936492 -0.061169 0.388738 0.070 Uiso 1 1 calc R U . . .
C171 C 1.0925(5) -0.0755(5) 0.4151(3) 0.0655(14) Uani 1 1 d . . . . .
H17F H 1.136532 -0.044326 0.443035 0.079 Uiso 1 1 calc R U . . .
H17G H 1.124911 -0.055980 0.373042 0.079 Uiso 1 1 calc R U . . .
C172 C 1.0978(7) -0.1963(5) 0.4341(3) 0.093(2) Uani 1 1 d . . . . .
H17A H 1.173417 -0.221938 0.432293 0.111 Uiso 1 1 calc R U . . .
H17B H 1.067457 -0.216278 0.476159 0.111 Uiso 1 1 calc R U . . .
H17C H 1.055828 -0.227940 0.406112 0.111 Uiso 1 1 calc R U . . .
H1 H 0.139(4) 0.227(3) 0.7478(19) 0.027(10) Uiso 1 1 d . . . . .
H3 H 0.551(4) 0.392(3) 0.7700(19) 0.032(11) Uiso 1 1 d . . . . .
H6 H 0.798(4) 0.748(4) 0.185(2) 0.049(13) Uiso 1 1 d . . . . .
H7 H 0.408(3) 0.561(3) 0.2590(18) 0.026(10) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C7 1.387(4) . ?
O1 C6 1.393(4) . ?
O2 C23 1.375(4) . ?
O2 C22 1.392(4) . ?
O3 C47 1.381(4) . ?
O3 C46 1.389(4) . ?
O4 C63 1.387(4) . ?
O4 C62 1.392(4) . ?
O5 C87 1.388(4) . ?
O5 C86 1.388(4) . ?
O6 C103 1.374(4) . ?
O6 C102 1.392(4) . ?
O7 C127 1.387(4) . ?
O7 C126 1.389(4) . ?
O8 C143 1.370(4) . ?
O8 C142 1.388(4) . ?
N1 C1 1.405(4) . ?
N1 C16 1.406(4) . ?
N1 C31 1.434(4) . ?
N2 C32 1.370(4) . ?
N2 C17 1.392(4) . ?
N2 H1 0.82(5) . ?
N3 C41 1.408(4) . ?
N3 C56 1.416(4) . ?
N3 C71 1.436(4) . ?
N4 C72 1.380(4) . ?
N4 C57 1.392(4) . ?
N4 H3 0.87(5) . ?
N5 C96 1.399(4) . ?
N5 C81 1.415(4) . ?
N5 C111 1.436(4) . ?
N6 C112 1.372(4) . ?
N6 C97 1.393(5) . ?
N6 H6 0.93(5) . ?
N7 C121 1.405(4) . ?
N7 C136 1.406(4) . ?
N7 C151 1.441(4) . ?
N8 C152 1.375(4) . ?
N8 C137 1.396(4) . ?
N8 H7 0.85(4) . ?
C1 C2 1.392(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.400(5) . ?
C3 C33 1.527(5) . ?
C4 C5 1.377(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.363(4) . ?
C7 C16 1.427(4) . ?
C8 C9 1.417(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(5) . ?
C9 C14 1.421(4) . ?
C10 C11 1.359(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.412(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.413(4) . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C17 C22 1.392(4) . ?
C17 C18 1.392(5) . ?
C18 C19 1.400(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(5) . ?
C19 C37 1.527(5) . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(5) . ?
C21 H21 0.9500 . ?
C23 C24 1.357(5) . ?
C23 C32 1.430(4) . ?
C24 C25 1.418(5) . ?
C24 H24 0.9500 . ?
C25 C30 1.422(4) . ?
C25 C26 1.423(5) . ?
C26 C27 1.364(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.411(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.413(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.423(5) . ?
C31 C32 1.378(5) . ?
C33 C36 1.528(5) . ?
C33 C35 1.531(5) . ?
C33 C34 1.532(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.524(5) . ?
C37 C39 1.535(5) . ?
C37 C40 1.545(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.399(4) . ?
C41 C46 1.404(4) . ?
C42 C43 1.405(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(5) . ?
C43 C73 1.534(5) . ?
C44 C45 1.392(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(5) . ?
C45 H45 0.9500 . ?
C47 C48 1.363(4) . ?
C47 C56 1.423(4) . ?
C48 C49 1.418(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.411(5) . ?
C49 C54 1.425(5) . ?
C50 C51 1.365(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.404(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.366(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.413(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.415(5) . ?
C55 C56 1.370(5) . ?
C55 H55 0.9500 . ?
C57 C62 1.390(4) . ?
C57 C58 1.392(5) . ?
C58 C59 1.389(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.401(5) . ?
C59 C77 1.538(5) . ?
C60 C61 1.394(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.372(5) . ?
C61 H61 0.9500 . ?
C63 C64 1.357(5) . ?
C63 C72 1.430(4) . ?
C64 C65 1.420(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.414(5) . ?
C65 C70 1.429(5) . ?
C66 C67 1.364(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.402(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.375(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.406(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.425(4) . ?
C71 C72 1.373(4) . ?
C73 C74 1.527(5) . ?
C73 C75 1.530(5) . ?
C73 C76 1.537(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.505(5) . ?
C77 C80 1.520(5) . ?
C77 C79 1.541(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.388(4) . ?
C81 C86 1.388(4) . ?
C82 C83 1.400(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(5) . ?
C83 C113 1.536(5) . ?
C84 C85 1.379(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.381(5) . ?
C85 H85 0.9500 . ?
C87 C88 1.355(5) . ?
C87 C96 1.427(4) . ?
C88 C89 1.422(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.403(5) . ?
C89 C94 1.418(5) . ?
C90 C91 1.363(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.409(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.363(5) . ?
C92 H92 0.9500 . ?
C93 C94 1.417(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.414(5) . ?
C95 C96 1.369(5) . ?
C95 H95 0.9500 . ?
C97 C98 1.384(5) . ?
C97 C102 1.395(5) . ?
C98 C99 1.387(6) . ?
C98 H98 0.9500 . ?
C99 C100 1.387(6) . ?
C99 C117 1.531(6) . ?
C100 C101 1.386(6) . ?
C100 H100 0.9500 . ?
C101 C102 1.372(5) . ?
C101 H101 0.9500 . ?
C103 C104 1.356(5) . ?
C103 C112 1.434(4) . ?
C104 C105 1.417(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.409(5) . ?
C105 C110 1.430(4) . ?
C106 C107 1.360(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.410(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.370(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.399(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.417(5) . ?
C111 C112 1.375(5) . ?
C113 C116 1.519(6) . ?
C113 C115 1.522(5) . ?
C113 C114 1.547(6) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C117 C118 1.476(7) . ?
C117 C119 1.534(7) . ?
C117 C120 1.568(8) . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.396(5) . ?
C121 C126 1.401(4) . ?
C122 C123 1.403(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.396(5) . ?
C123 C153 1.528(5) . ?
C124 C125 1.378(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.381(5) . ?
C125 H125 0.9500 . ?
C127 C128 1.357(5) . ?
C127 C136 1.424(4) . ?
C128 C129 1.416(5) . ?
C128 H128 0.9500 . ?
C129 C134 1.420(5) . ?
C129 C130 1.421(5) . ?
C130 C131 1.369(6) . ?
C130 H130 0.9500 . ?
C131 C132 1.408(6) . ?
C131 H131 0.9500 . ?
C132 C133 1.363(6) . ?
C132 H132 0.9500 . ?
C133 C134 1.414(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.420(5) . ?
C135 C136 1.372(5) . ?
C135 H135 0.9500 . ?
C137 C138 1.389(5) . ?
C137 C142 1.396(4) . ?
C138 C139 1.394(5) . ?
C138 H138 0.9500 . ?
C139 C140 1.392(5) . ?
C139 C157 1.537(5) . ?
C140 C141 1.396(5) . ?
C140 H140 0.9500 . ?
C141 C142 1.373(5) . ?
C141 H141 0.9500 . ?
C143 C144 1.362(5) . ?
C143 C152 1.434(4) . ?
C144 C145 1.417(5) . ?
C144 H144 0.9500 . ?
C145 C146 1.399(5) . ?
C145 C150 1.425(5) . ?
C146 C147 1.356(6) . ?
C146 H146 0.9500 . ?
C147 C148 1.408(6) . ?
C147 H147 0.9500 . ?
C148 C149 1.367(5) . ?
C148 H148 0.9500 . ?
C149 C150 1.417(5) . ?
C149 H149 0.9500 . ?
C150 C151 1.421(5) . ?
C151 C152 1.379(5) . ?
C153 C155 1.522(5) . ?
C153 C154 1.529(5) . ?
C153 C156 1.533(6) . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C157 C160 1.522(6) . ?
C157 C158 1.525(7) . ?
C157 C159 1.535(7) . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 H15M 0.9800 . ?
C159 H15N 0.9800 . ?
C159 H15O 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.523(7) . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C162 C163 1.516(7) . ?
C162 H16M 0.9900 . ?
C162 H16N 0.9900 . ?
C163 C164 1.517(7) . ?
C163 H16O 0.9900 . ?
C163 H16P 0.9900 . ?
C164 C165 1.520(7) . ?
C164 H16Q 0.9900 . ?
C164 H16R 0.9900 . ?
C165 C166 1.475(8) . ?
C165 H16S 0.9900 . ?
C165 H16T 0.9900 . ?
C166 H16G 0.9800 . ?
C166 H16H 0.9800 . ?
C166 H16I 0.9800 . ?
C167 C168 1.482(9) . ?
C167 H16J 0.9800 . ?
C167 H16K 0.9800 . ?
C167 H16L 0.9800 . ?
C168 C169 1.516(7) . ?
C168 H16U 0.9900 . ?
C168 H16V 0.9900 . ?
C169 C170 1.515(7) . ?
C169 H16W 0.9900 . ?
C169 H16X 0.9900 . ?
C170 C171 1.495(8) . ?
C170 H17D 0.9900 . ?
C170 H17E 0.9900 . ?
C171 C172 1.529(9) . ?
C171 H17F 0.9900 . ?
C171 H17G 0.9900 . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 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
C7 O1 C6 116.6(2) . . ?
C23 O2 C22 118.8(2) . . ?
C47 O3 C46 118.8(2) . . ?
C63 O4 C62 117.9(2) . . ?
C87 O5 C86 118.0(2) . . ?
C103 O6 C102 119.1(3) . . ?
C127 O7 C126 116.3(3) . . ?
C143 O8 C142 118.9(2) . . ?
C1 N1 C16 118.7(2) . . ?
C1 N1 C31 120.6(3) . . ?
C16 N1 C31 118.8(2) . . ?
C32 N2 C17 121.2(3) . . ?
C32 N2 H1 123(3) . . ?
C17 N2 H1 116(3) . . ?
C41 N3 C56 120.2(3) . . ?
C41 N3 C71 122.8(3) . . ?
C56 N3 C71 117.0(3) . . ?
C72 N4 C57 119.7(3) . . ?
C72 N4 H3 119(3) . . ?
C57 N4 H3 118(3) . . ?
C96 N5 C81 119.2(3) . . ?
C96 N5 C111 119.9(3) . . ?
C81 N5 C111 120.9(3) . . ?
C112 N6 C97 121.7(3) . . ?
C112 N6 H6 123(3) . . ?
C97 N6 H6 116(3) . . ?
C121 N7 C136 118.4(3) . . ?
C121 N7 C151 121.8(3) . . ?
C136 N7 C151 118.1(3) . . ?
C152 N8 C137 121.1(3) . . ?
C152 N8 H7 123(3) . . ?
C137 N8 H7 116(3) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 N1 122.9(3) . . ?
C6 C1 N1 118.8(3) . . ?
C1 C2 C3 122.2(3) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C33 122.0(3) . . ?
C4 C3 C33 120.6(3) . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 O1 118.6(3) . . ?
C5 C6 C1 120.5(3) . . ?
O1 C6 C1 120.9(3) . . ?
C8 C7 O1 118.1(3) . . ?
C8 C7 C16 121.6(3) . . ?
O1 C7 C16 120.2(3) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 122.2(3) . . ?
C8 C9 C14 119.0(3) . . ?
C10 C9 C14 118.8(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 121.9(3) . . ?
C13 C14 C9 119.0(3) . . ?
C15 C14 C9 119.1(3) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 N1 123.4(3) . . ?
C15 C16 C7 118.4(3) . . ?
N1 C16 C7 118.2(3) . . ?
N2 C17 C22 118.8(3) . . ?
N2 C17 C18 122.1(3) . . ?
C22 C17 C18 119.1(3) . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C20 C19 C18 117.4(3) . . ?
C20 C19 C37 120.6(3) . . ?
C18 C19 C37 122.0(3) . . ?
C21 C20 C19 122.0(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 O2 118.2(3) . . ?
C21 C22 C17 120.3(3) . . ?
O2 C22 C17 121.5(3) . . ?
C24 C23 O2 118.6(3) . . ?
C24 C23 C32 120.9(3) . . ?
O2 C23 C32 120.6(3) . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C30 119.5(3) . . ?
C24 C25 C26 122.0(3) . . ?
C30 C25 C26 118.5(3) . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C25 119.0(3) . . ?
C29 C30 C31 123.1(3) . . ?
C25 C30 C31 117.9(3) . . ?
C32 C31 C30 122.0(3) . . ?
C32 C31 N1 117.2(3) . . ?
C30 C31 N1 120.7(3) . . ?
N2 C32 C31 122.5(3) . . ?
N2 C32 C23 118.8(3) . . ?
C31 C32 C23 118.7(3) . . ?
C3 C33 C36 112.0(3) . . ?
C3 C33 C35 110.9(3) . . ?
C36 C33 C35 106.9(3) . . ?
C3 C33 C34 107.9(3) . . ?
C36 C33 C34 109.4(3) . . ?
C35 C33 C34 109.8(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C19 111.6(3) . . ?
C38 C37 C39 109.1(3) . . ?
C19 C37 C39 109.9(3) . . ?
C38 C37 C40 107.9(3) . . ?
C19 C37 C40 109.7(3) . . ?
C39 C37 C40 108.6(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.5(3) . . ?
C42 C41 N3 124.0(3) . . ?
C46 C41 N3 118.6(3) . . ?
C41 C42 C43 122.1(3) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C44 C43 C42 117.9(3) . . ?
C44 C43 C73 120.6(3) . . ?
C42 C43 C73 121.5(3) . . ?
C43 C44 C45 121.1(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 O3 116.3(3) . . ?
C45 C46 C41 121.4(3) . . ?
O3 C46 C41 122.3(3) . . ?
C48 C47 O3 117.1(3) . . ?
C48 C47 C56 121.6(3) . . ?
O3 C47 C56 121.3(3) . . ?
C47 C48 C49 120.8(3) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 123.0(3) . . ?
C50 C49 C54 118.9(3) . . ?
C48 C49 C54 118.1(3) . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 120.6(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C53 C52 C51 119.8(4) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 121.5(4) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C53 C54 C55 122.3(3) . . ?
C53 C54 C49 118.3(3) . . ?
C55 C54 C49 119.4(3) . . ?
C56 C55 C54 121.7(3) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 N3 123.0(3) . . ?
C55 C56 C47 118.3(3) . . ?
N3 C56 C47 118.7(3) . . ?
C62 C57 N4 119.9(3) . . ?
C62 C57 C58 119.1(3) . . ?
N4 C57 C58 121.0(3) . . ?
C59 C58 C57 121.6(3) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C58 C59 C60 118.0(3) . . ?
C58 C59 C77 120.8(3) . . ?
C60 C59 C77 121.1(3) . . ?
C61 C60 C59 120.7(3) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C57 120.6(3) . . ?
C61 C62 O4 118.3(3) . . ?
C57 C62 O4 121.2(3) . . ?
C64 C63 O4 118.3(3) . . ?
C64 C63 C72 121.0(3) . . ?
O4 C63 C72 120.7(3) . . ?
C63 C64 C65 120.9(3) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C66 C65 C64 122.6(3) . . ?
C66 C65 C70 118.4(3) . . ?
C64 C65 C70 119.1(3) . . ?
C67 C66 C65 121.0(3) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C66 C67 C68 120.6(3) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C69 C68 C67 120.1(3) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 120.7(3) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C69 C70 C71 122.4(3) . . ?
C69 C70 C65 119.2(3) . . ?
C71 C70 C65 118.4(3) . . ?
C72 C71 C70 121.5(3) . . ?
C72 C71 N3 117.6(3) . . ?
C70 C71 N3 120.4(3) . . ?
C71 C72 N4 122.1(3) . . ?
C71 C72 C63 119.1(3) . . ?
N4 C72 C63 118.8(3) . . ?
C74 C73 C75 109.0(3) . . ?
C74 C73 C43 111.9(3) . . ?
C75 C73 C43 108.1(3) . . ?
C74 C73 C76 107.9(3) . . ?
C75 C73 C76 108.2(3) . . ?
C43 C73 C76 111.6(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C80 109.1(3) . . ?
C78 C77 C59 111.1(3) . . ?
C80 C77 C59 112.1(3) . . ?
C78 C77 C79 109.7(4) . . ?
C80 C77 C79 107.1(4) . . ?
C59 C77 C79 107.6(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 118.1(3) . . ?
C82 C81 N5 122.3(3) . . ?
C86 C81 N5 119.6(3) . . ?
C81 C82 C83 122.5(3) . . ?
C81 C82 H82 118.8 . . ?
C83 C82 H82 118.8 . . ?
C84 C83 C82 117.3(3) . . ?
C84 C83 C113 122.8(3) . . ?
C82 C83 C113 119.9(3) . . ?
C85 C84 C83 121.2(3) . . ?
C85 C84 H84 119.4 . . ?
C83 C84 H84 119.4 . . ?
C84 C85 C86 120.2(3) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 H85 119.9 . . ?
C85 C86 C81 120.7(3) . . ?
C85 C86 O5 116.8(3) . . ?
C81 C86 O5 122.5(3) . . ?
C88 C87 O5 117.0(3) . . ?
C88 C87 C96 121.6(3) . . ?
O5 C87 C96 121.4(3) . . ?
C87 C88 C89 120.8(3) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 H88 119.6 . . ?
C90 C89 C94 119.4(3) . . ?
C90 C89 C88 122.3(3) . . ?
C94 C89 C88 118.2(3) . . ?
C91 C90 C89 120.7(3) . . ?
C91 C90 H90 119.7 . . ?
C89 C90 H90 119.7 . . ?
C90 C91 C92 120.5(4) . . ?
C90 C91 H91 119.8 . . ?
C92 C91 H91 119.8 . . ?
C93 C92 C91 120.0(3) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 120.9(3) . . ?
C92 C93 H93 119.5 . . ?
C94 C93 H93 119.5 . . ?
C95 C94 C93 122.1(3) . . ?
C95 C94 C89 119.4(3) . . ?
C93 C94 C89 118.5(3) . . ?
C96 C95 C94 121.7(3) . . ?
C96 C95 H95 119.1 . . ?
C94 C95 H95 119.1 . . ?
C95 C96 N5 122.5(3) . . ?
C95 C96 C87 118.2(3) . . ?
N5 C96 C87 119.3(3) . . ?
C98 C97 N6 122.3(3) . . ?
C98 C97 C102 118.8(3) . . ?
N6 C97 C102 118.8(3) . . ?
C97 C98 C99 122.5(3) . . ?
C97 C98 H98 118.8 . . ?
C99 C98 H98 118.8 . . ?
C100 C99 C98 117.1(4) . . ?
C100 C99 C117 122.9(4) . . ?
C98 C99 C117 119.7(4) . . ?
C101 C100 C99 121.5(4) . . ?
C101 C100 H100 119.3 . . ?
C99 C100 H100 119.3 . . ?
C102 C101 C100 120.3(4) . . ?
C102 C101 H101 119.9 . . ?
C100 C101 H101 119.9 . . ?
C101 C102 O6 119.1(3) . . ?
C101 C102 C97 119.7(3) . . ?
O6 C102 C97 121.1(3) . . ?
C104 C103 O6 118.8(3) . . ?
C104 C103 C112 120.4(3) . . ?
O6 C103 C112 120.9(3) . . ?
C103 C104 C105 121.5(3) . . ?
C103 C104 H104 119.3 . . ?
C105 C104 H104 119.3 . . ?
C106 C105 C104 122.4(3) . . ?
C106 C105 C110 118.7(3) . . ?
C104 C105 C110 118.9(3) . . ?
C107 C106 C105 121.4(3) . . ?
C107 C106 H106 119.3 . . ?
C105 C106 H106 119.3 . . ?
C106 C107 C108 119.7(3) . . ?
C106 C107 H107 120.2 . . ?
C108 C107 H107 120.2 . . ?
C109 C108 C107 120.6(3) . . ?
C109 C108 H108 119.7 . . ?
C107 C108 H108 119.7 . . ?
C108 C109 C110 120.9(3) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C109 C110 C111 122.9(3) . . ?
C109 C110 C105 118.8(3) . . ?
C111 C110 C105 118.2(3) . . ?
C112 C111 C110 121.9(3) . . ?
C112 C111 N5 118.0(3) . . ?
C110 C111 N5 120.1(3) . . ?
N6 C112 C111 123.1(3) . . ?
N6 C112 C103 118.0(3) . . ?
C111 C112 C103 118.9(3) . . ?
C116 C113 C115 110.4(4) . . ?
C116 C113 C83 109.4(3) . . ?
C115 C113 C83 111.9(3) . . ?
C116 C113 C114 108.5(3) . . ?
C115 C113 C114 106.2(4) . . ?
C83 C113 C114 110.4(3) . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 C116 H11G 109.5 . . ?
C113 C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C113 C116 H11I 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C118 C117 C99 113.0(4) . . ?
C118 C117 C119 112.1(4) . . ?
C99 C117 C119 109.9(4) . . ?
C118 C117 C120 106.0(4) . . ?
C99 C117 C120 109.7(4) . . ?
C119 C117 C120 105.7(4) . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C117 C119 H11M 109.5 . . ?
C117 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C117 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 C126 117.7(3) . . ?
C122 C121 N7 124.7(3) . . ?
C126 C121 N7 117.7(3) . . ?
C121 C122 C123 121.9(3) . . ?
C121 C122 H122 119.0 . . ?
C123 C122 H122 119.0 . . ?
C124 C123 C122 118.1(3) . . ?
C124 C123 C153 121.1(3) . . ?
C122 C123 C153 120.8(3) . . ?
C125 C124 C123 120.9(3) . . ?
C125 C124 H124 119.6 . . ?
C123 C124 H124 119.6 . . ?
C124 C125 C126 120.2(3) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 O7 118.4(3) . . ?
C125 C126 C121 121.2(3) . . ?
O7 C126 C121 120.3(3) . . ?
C128 C127 O7 118.4(3) . . ?
C128 C127 C136 122.4(3) . . ?
O7 C127 C136 119.0(3) . . ?
C127 C128 C129 120.1(3) . . ?
C127 C128 H128 119.9 . . ?
C129 C128 H128 119.9 . . ?
C128 C129 C134 118.8(3) . . ?
C128 C129 C130 122.3(3) . . ?
C134 C129 C130 118.8(3) . . ?
C131 C130 C129 120.4(4) . . ?
C131 C130 H130 119.8 . . ?
C129 C130 H130 119.8 . . ?
C130 C131 C132 120.6(4) . . ?
C130 C131 H131 119.7 . . ?
C132 C131 H131 119.7 . . ?
C133 C132 C131 120.3(4) . . ?
C133 C132 H132 119.9 . . ?
C131 C132 H132 119.9 . . ?
C132 C133 C134 120.9(4) . . ?
C132 C133 H133 119.5 . . ?
C134 C133 H133 119.5 . . ?
C133 C134 C129 119.0(3) . . ?
C133 C134 C135 121.8(3) . . ?
C129 C134 C135 119.2(3) . . ?
C136 C135 C134 121.5(3) . . ?
C136 C135 H135 119.2 . . ?
C134 C135 H135 119.2 . . ?
C135 C136 N7 124.2(3) . . ?
C135 C136 C127 117.9(3) . . ?
N7 C136 C127 117.9(3) . . ?
C138 C137 C142 118.7(3) . . ?
C138 C137 N8 122.1(3) . . ?
C142 C137 N8 119.1(3) . . ?
C137 C138 C139 121.8(3) . . ?
C137 C138 H138 119.1 . . ?
C139 C138 H138 119.1 . . ?
C140 C139 C138 118.1(3) . . ?
C140 C139 C157 122.5(3) . . ?
C138 C139 C157 119.4(3) . . ?
C139 C140 C141 120.8(3) . . ?
C139 C140 H140 119.6 . . ?
C141 C140 H140 119.6 . . ?
C142 C141 C140 120.0(3) . . ?
C142 C141 H141 120.0 . . ?
C140 C141 H141 120.0 . . ?
C141 C142 O8 118.0(3) . . ?
C141 C142 C137 120.6(3) . . ?
O8 C142 C137 121.3(3) . . ?
C144 C143 O8 118.0(3) . . ?
C144 C143 C152 120.7(3) . . ?
O8 C143 C152 121.4(3) . . ?
C143 C144 C145 121.2(3) . . ?
C143 C144 H144 119.4 . . ?
C145 C144 H144 119.4 . . ?
C146 C145 C144 121.6(3) . . ?
C146 C145 C150 119.2(3) . . ?
C144 C145 C150 119.2(3) . . ?
C147 C146 C145 121.3(3) . . ?
C147 C146 H146 119.4 . . ?
C145 C146 H146 119.4 . . ?
C146 C147 C148 120.3(4) . . ?
C146 C147 H147 119.9 . . ?
C148 C147 H147 119.9 . . ?
C149 C148 C147 120.2(4) . . ?
C149 C148 H148 119.9 . . ?
C147 C148 H148 119.9 . . ?
C148 C149 C150 120.7(3) . . ?
C148 C149 H149 119.7 . . ?
C150 C149 H149 119.7 . . ?
C149 C150 C151 123.2(3) . . ?
C149 C150 C145 118.3(3) . . ?
C151 C150 C145 118.4(3) . . ?
C152 C151 C150 121.7(3) . . ?
C152 C151 N7 116.6(3) . . ?
C150 C151 N7 121.4(3) . . ?
N8 C152 C151 123.0(3) . . ?
N8 C152 C143 118.2(3) . . ?
C151 C152 C143 118.8(3) . . ?
C155 C153 C123 109.3(3) . . ?
C155 C153 C154 108.0(3) . . ?
C123 C153 C154 111.8(3) . . ?
C155 C153 C156 109.7(3) . . ?
C123 C153 C156 108.4(3) . . ?
C154 C153 C156 109.6(3) . . ?
C153 C154 H15A 109.5 . . ?
C153 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
C153 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C153 C155 H15D 109.5 . . ?
C153 C155 H15E 109.5 . . ?
H15D C155 H15E 109.5 . . ?
C153 C155 H15F 109.5 . . ?
H15D C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
C153 C156 H15G 109.5 . . ?
C153 C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
C153 C156 H15I 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C160 C157 C158 110.3(4) . . ?
C160 C157 C159 108.3(4) . . ?
C158 C157 C159 108.6(4) . . ?
C160 C157 C139 111.5(3) . . ?
C158 C157 C139 109.9(3) . . ?
C159 C157 C139 108.2(4) . . ?
C157 C158 H15J 109.5 . . ?
C157 C158 H15K 109.5 . . ?
H15J C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
C157 C159 H15M 109.5 . . ?
C157 C159 H15N 109.5 . . ?
H15M C159 H15N 109.5 . . ?
C157 C159 H15O 109.5 . . ?
H15M C159 H15O 109.5 . . ?
H15N C159 H15O 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C162 C161 H16D 109.5 . . ?
C162 C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
C162 C161 H16F 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C163 C162 C161 112.9(4) . . ?
C163 C162 H16M 109.0 . . ?
C161 C162 H16M 109.0 . . ?
C163 C162 H16N 109.0 . . ?
C161 C162 H16N 109.0 . . ?
H16M C162 H16N 107.8 . . ?
C162 C163 C164 115.2(4) . . ?
C162 C163 H16O 108.5 . . ?
C164 C163 H16O 108.5 . . ?
C162 C163 H16P 108.5 . . ?
C164 C163 H16P 108.5 . . ?
H16O C163 H16P 107.5 . . ?
C163 C164 C165 113.9(4) . . ?
C163 C164 H16Q 108.8 . . ?
C165 C164 H16Q 108.8 . . ?
C163 C164 H16R 108.8 . . ?
C165 C164 H16R 108.8 . . ?
H16Q C164 H16R 107.7 . . ?
C166 C165 C164 113.6(4) . . ?
C166 C165 H16S 108.9 . . ?
C164 C165 H16S 108.9 . . ?
C166 C165 H16T 108.9 . . ?
C164 C165 H16T 108.9 . . ?
H16S C165 H16T 107.7 . . ?
C165 C166 H16G 109.5 . . ?
C165 C166 H16H 109.5 . . ?
H16G C166 H16H 109.5 . . ?
C165 C166 H16I 109.5 . . ?
H16G C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
C168 C167 H16J 109.5 . . ?
C168 C167 H16K 109.5 . . ?
H16J C167 H16K 109.5 . . ?
C168 C167 H16L 109.5 . . ?
H16J C167 H16L 109.5 . . ?
H16K C167 H16L 109.5 . . ?
C167 C168 C169 114.9(5) . . ?
C167 C168 H16U 108.5 . . ?
C169 C168 H16U 108.5 . . ?
C167 C168 H16V 108.5 . . ?
C169 C168 H16V 108.5 . . ?
H16U C168 H16V 107.5 . . ?
C170 C169 C168 115.0(5) . . ?
C170 C169 H16W 108.5 . . ?
C168 C169 H16W 108.5 . . ?
C170 C169 H16X 108.5 . . ?
C168 C169 H16X 108.5 . . ?
H16W C169 H16X 107.5 . . ?
C171 C170 C169 116.9(5) . . ?
C171 C170 H17D 108.1 . . ?
C169 C170 H17D 108.1 . . ?
C171 C170 H17E 108.1 . . ?
C169 C170 H17E 108.1 . . ?
H17D C170 H17E 107.3 . . ?
C170 C171 C172 113.4(6) . . ?
C170 C171 H17F 108.9 . . ?
C172 C171 H17F 108.9 . . ?
C170 C171 H17G 108.9 . . ?
C172 C171 H17G 108.9 . . ?
H17F C171 H17G 107.7 . . ?
C171 C172 H17A 109.5 . . ?
C171 C172 H17B 109.5 . . ?
H17A C172 H17B 109.5 . . ?
C171 C172 H17C 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 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
C16 N1 C1 C2 -163.0(3) . . . . ?
C31 N1 C1 C2 1.2(4) . . . . ?
C16 N1 C1 C6 16.9(4) . . . . ?
C31 N1 C1 C6 -178.9(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
N1 C1 C2 C3 -179.6(3) . . . . ?
C1 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 C33 177.3(3) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C33 C3 C4 C5 -177.2(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 O1 177.1(3) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C7 O1 C6 C5 159.4(3) . . . . ?
C7 O1 C6 C1 -23.6(4) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
N1 C1 C6 C5 -179.8(3) . . . . ?
C2 C1 C6 O1 -176.9(3) . . . . ?
N1 C1 C6 O1 3.2(4) . . . . ?
C6 O1 C7 C8 -159.1(3) . . . . ?
C6 O1 C7 C16 24.2(4) . . . . ?
O1 C7 C8 C9 -173.9(3) . . . . ?
C16 C7 C8 C9 2.8(5) . . . . ?
C7 C8 C9 C10 177.9(3) . . . . ?
C7 C8 C9 C14 -0.2(5) . . . . ?
C8 C9 C10 C11 -178.3(3) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C12 C13 C14 C15 -179.8(3) . . . . ?
C12 C13 C14 C9 -0.7(5) . . . . ?
C8 C9 C14 C13 178.6(3) . . . . ?
C10 C9 C14 C13 0.3(5) . . . . ?
C8 C9 C14 C15 -2.3(5) . . . . ?
C10 C9 C14 C15 179.5(3) . . . . ?
C13 C14 C15 C16 -178.5(3) . . . . ?
C9 C14 C15 C16 2.4(5) . . . . ?
C14 C15 C16 N1 178.6(3) . . . . ?
C14 C15 C16 C7 0.1(5) . . . . ?
C1 N1 C16 C15 165.4(3) . . . . ?
C31 N1 C16 C15 0.9(5) . . . . ?
C1 N1 C16 C7 -16.0(4) . . . . ?
C31 N1 C16 C7 179.5(3) . . . . ?
C8 C7 C16 C15 -2.7(5) . . . . ?
O1 C7 C16 C15 173.9(3) . . . . ?
C8 C7 C16 N1 178.6(3) . . . . ?
O1 C7 C16 N1 -4.7(4) . . . . ?
C32 N2 C17 C22 -5.0(5) . . . . ?
C32 N2 C17 C18 176.4(3) . . . . ?
N2 C17 C18 C19 179.1(3) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C17 C18 C19 C37 -178.7(3) . . . . ?
C18 C19 C20 C21 -1.5(5) . . . . ?
C37 C19 C20 C21 178.0(3) . . . . ?
C19 C20 C21 C22 0.9(5) . . . . ?
C20 C21 C22 O2 -179.1(3) . . . . ?
C20 C21 C22 C17 0.5(5) . . . . ?
C23 O2 C22 C21 -175.4(3) . . . . ?
C23 O2 C22 C17 5.0(4) . . . . ?
N2 C17 C22 C21 -179.8(3) . . . . ?
C18 C17 C22 C21 -1.2(5) . . . . ?
N2 C17 C22 O2 -0.2(5) . . . . ?
C18 C17 C22 O2 178.4(3) . . . . ?
C22 O2 C23 C24 176.9(3) . . . . ?
C22 O2 C23 C32 -4.7(4) . . . . ?
O2 C23 C24 C25 178.5(3) . . . . ?
C32 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C30 0.6(5) . . . . ?
C23 C24 C25 C26 -178.2(3) . . . . ?
C24 C25 C26 C27 -179.8(3) . . . . ?
C30 C25 C26 C27 1.3(5) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C25 -0.1(5) . . . . ?
C28 C29 C30 C31 -179.4(3) . . . . ?
C24 C25 C30 C29 -179.8(3) . . . . ?
C26 C25 C30 C29 -0.9(4) . . . . ?
C24 C25 C30 C31 -0.4(4) . . . . ?
C26 C25 C30 C31 178.5(3) . . . . ?
C29 C30 C31 C32 178.8(3) . . . . ?
C25 C30 C31 C32 -0.5(5) . . . . ?
C29 C30 C31 N1 1.1(5) . . . . ?
C25 C30 C31 N1 -178.2(3) . . . . ?
C1 N1 C31 C32 106.5(3) . . . . ?
C16 N1 C31 C32 -89.3(3) . . . . ?
C1 N1 C31 C30 -75.7(4) . . . . ?
C16 N1 C31 C30 88.5(4) . . . . ?
C17 N2 C32 C31 -175.7(3) . . . . ?
C17 N2 C32 C23 5.2(5) . . . . ?
C30 C31 C32 N2 -177.8(3) . . . . ?
N1 C31 C32 N2 -0.1(4) . . . . ?
C30 C31 C32 C23 1.2(5) . . . . ?
N1 C31 C32 C23 179.0(3) . . . . ?
C24 C23 C32 N2 178.0(3) . . . . ?
O2 C23 C32 N2 -0.3(4) . . . . ?
C24 C23 C32 C31 -1.0(5) . . . . ?
O2 C23 C32 C31 -179.4(3) . . . . ?
C2 C3 C33 C36 11.7(5) . . . . ?
C4 C3 C33 C36 -169.9(3) . . . . ?
C2 C3 C33 C35 130.9(3) . . . . ?
C4 C3 C33 C35 -50.6(4) . . . . ?
C2 C3 C33 C34 -108.7(4) . . . . ?
C4 C3 C33 C34 69.7(4) . . . . ?
C20 C19 C37 C38 -180.0(3) . . . . ?
C18 C19 C37 C38 -0.5(5) . . . . ?
C20 C19 C37 C39 58.9(4) . . . . ?
C18 C19 C37 C39 -121.6(4) . . . . ?
C20 C19 C37 C40 -60.4(4) . . . . ?
C18 C19 C37 C40 119.1(3) . . . . ?
C56 N3 C41 C42 -178.5(3) . . . . ?
C71 N3 C41 C42 2.0(5) . . . . ?
C56 N3 C41 C46 1.4(4) . . . . ?
C71 N3 C41 C46 -178.1(3) . . . . ?
C46 C41 C42 C43 0.3(5) . . . . ?
N3 C41 C42 C43 -179.8(3) . . . . ?
C41 C42 C43 C44 -1.6(5) . . . . ?
C41 C42 C43 C73 175.7(3) . . . . ?
C42 C43 C44 C45 1.8(5) . . . . ?
C73 C43 C44 C45 -175.6(3) . . . . ?
C43 C44 C45 C46 -0.7(6) . . . . ?
C44 C45 C46 O3 178.0(3) . . . . ?
C44 C45 C46 C41 -0.8(5) . . . . ?
C47 O3 C46 C45 175.2(3) . . . . ?
C47 O3 C46 C41 -6.1(4) . . . . ?
C42 C41 C46 C45 1.0(5) . . . . ?
N3 C41 C46 C45 -179.0(3) . . . . ?
C42 C41 C46 O3 -177.7(3) . . . . ?
N3 C41 C46 O3 2.4(5) . . . . ?
C46 O3 C47 C48 -176.1(3) . . . . ?
C46 O3 C47 C56 6.0(4) . . . . ?
O3 C47 C48 C49 -177.2(3) . . . . ?
C56 C47 C48 C49 0.7(5) . . . . ?
C47 C48 C49 C50 179.2(3) . . . . ?
C47 C48 C49 C54 -0.3(5) . . . . ?
C48 C49 C50 C51 179.5(4) . . . . ?
C54 C49 C50 C51 -1.1(5) . . . . ?
C49 C50 C51 C52 0.8(6) . . . . ?
C50 C51 C52 C53 -0.4(7) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
C52 C53 C54 C55 -180.0(4) . . . . ?
C52 C53 C54 C49 -0.4(6) . . . . ?
C50 C49 C54 C53 0.8(5) . . . . ?
C48 C49 C54 C53 -179.6(3) . . . . ?
C50 C49 C54 C55 -179.6(3) . . . . ?
C48 C49 C54 C55 -0.1(5) . . . . ?
C53 C54 C55 C56 179.7(4) . . . . ?
C49 C54 C55 C56 0.1(5) . . . . ?
C54 C55 C56 N3 179.7(3) . . . . ?
C54 C55 C56 C47 0.2(5) . . . . ?
C41 N3 C56 C55 179.1(3) . . . . ?
C71 N3 C56 C55 -1.4(5) . . . . ?
C41 N3 C56 C47 -1.4(4) . . . . ?
C71 N3 C56 C47 178.1(3) . . . . ?
C48 C47 C56 C55 -0.7(5) . . . . ?
O3 C47 C56 C55 177.1(3) . . . . ?
C48 C47 C56 N3 179.8(3) . . . . ?
O3 C47 C56 N3 -2.4(4) . . . . ?
C72 N4 C57 C62 11.8(5) . . . . ?
C72 N4 C57 C58 -170.1(3) . . . . ?
C62 C57 C58 C59 0.1(5) . . . . ?
N4 C57 C58 C59 -178.0(3) . . . . ?
C57 C58 C59 C60 0.0(5) . . . . ?
C57 C58 C59 C77 176.4(3) . . . . ?
C58 C59 C60 C61 -0.4(5) . . . . ?
C77 C59 C60 C61 -176.8(3) . . . . ?
C59 C60 C61 C62 0.7(5) . . . . ?
C60 C61 C62 C57 -0.6(5) . . . . ?
C60 C61 C62 O4 179.6(3) . . . . ?
N4 C57 C62 C61 178.3(3) . . . . ?
C58 C57 C62 C61 0.2(5) . . . . ?
N4 C57 C62 O4 -1.8(5) . . . . ?
C58 C57 C62 O4 -179.9(3) . . . . ?
C63 O4 C62 C61 170.4(3) . . . . ?
C63 O4 C62 C57 -9.5(4) . . . . ?
C62 O4 C63 C64 -167.8(3) . . . . ?
C62 O4 C63 C72 11.1(4) . . . . ?
O4 C63 C64 C65 -179.2(3) . . . . ?
C72 C63 C64 C65 2.0(5) . . . . ?
C63 C64 C65 C66 -179.3(3) . . . . ?
C63 C64 C65 C70 -0.2(5) . . . . ?
C64 C65 C66 C67 179.2(3) . . . . ?
C70 C65 C66 C67 0.2(5) . . . . ?
C65 C66 C67 C68 0.3(6) . . . . ?
C66 C67 C68 C69 -0.7(6) . . . . ?
C67 C68 C69 C70 0.7(5) . . . . ?
C68 C69 C70 C71 -178.4(3) . . . . ?
C68 C69 C70 C65 -0.3(5) . . . . ?
C66 C65 C70 C69 -0.2(5) . . . . ?
C64 C65 C70 C69 -179.3(3) . . . . ?
C66 C65 C70 C71 178.0(3) . . . . ?
C64 C65 C70 C71 -1.1(4) . . . . ?
C69 C70 C71 C72 178.7(3) . . . . ?
C65 C70 C71 C72 0.6(5) . . . . ?
C69 C70 C71 N3 6.3(5) . . . . ?
C65 C70 C71 N3 -171.8(3) . . . . ?
C41 N3 C71 C72 89.1(4) . . . . ?
C56 N3 C71 C72 -90.4(4) . . . . ?
C41 N3 C71 C70 -98.2(4) . . . . ?
C56 N3 C71 C70 82.3(4) . . . . ?
C70 C71 C72 N4 -178.8(3) . . . . ?
N3 C71 C72 N4 -6.2(5) . . . . ?
C70 C71 C72 C63 1.2(5) . . . . ?
N3 C71 C72 C63 173.7(3) . . . . ?
C57 N4 C72 C71 169.8(3) . . . . ?
C57 N4 C72 C63 -10.2(4) . . . . ?
C64 C63 C72 C71 -2.5(5) . . . . ?
O4 C63 C72 C71 178.7(3) . . . . ?
C64 C63 C72 N4 177.5(3) . . . . ?
O4 C63 C72 N4 -1.4(4) . . . . ?
C44 C43 C73 C74 -141.2(4) . . . . ?
C42 C43 C73 C74 41.5(5) . . . . ?
C44 C43 C73 C75 98.7(4) . . . . ?
C42 C43 C73 C75 -78.6(4) . . . . ?
C44 C43 C73 C76 -20.2(5) . . . . ?
C42 C43 C73 C76 162.5(3) . . . . ?
C58 C59 C77 C78 135.3(4) . . . . ?
C60 C59 C77 C78 -48.4(5) . . . . ?
C58 C59 C77 C80 12.9(5) . . . . ?
C60 C59 C77 C80 -170.9(3) . . . . ?
C58 C59 C77 C79 -104.6(4) . . . . ?
C60 C59 C77 C79 71.6(5) . . . . ?
C96 N5 C81 C82 -179.5(3) . . . . ?
C111 N5 C81 C82 3.1(5) . . . . ?
C96 N5 C81 C86 2.2(4) . . . . ?
C111 N5 C81 C86 -175.3(3) . . . . ?
C86 C81 C82 C83 0.7(5) . . . . ?
N5 C81 C82 C83 -177.6(3) . . . . ?
C81 C82 C83 C84 -2.2(5) . . . . ?
C81 C82 C83 C113 179.1(3) . . . . ?
C82 C83 C84 C85 1.9(5) . . . . ?
C113 C83 C84 C85 -179.5(4) . . . . ?
C83 C84 C85 C86 -0.1(6) . . . . ?
C84 C85 C86 C81 -1.5(6) . . . . ?
C84 C85 C86 O5 176.6(3) . . . . ?
C82 C81 C86 C85 1.2(5) . . . . ?
N5 C81 C86 C85 179.6(3) . . . . ?
C82 C81 C86 O5 -176.9(3) . . . . ?
N5 C81 C86 O5 1.6(5) . . . . ?
C87 O5 C86 C85 178.5(3) . . . . ?
C87 O5 C86 C81 -3.4(5) . . . . ?
C86 O5 C87 C88 -179.3(3) . . . . ?
C86 O5 C87 C96 1.6(5) . . . . ?
O5 C87 C88 C89 -177.7(3) . . . . ?
C96 C87 C88 C89 1.4(5) . . . . ?
C87 C88 C89 C90 177.3(4) . . . . ?
C87 C88 C89 C94 -3.2(5) . . . . ?
C94 C89 C90 C91 0.7(6) . . . . ?
C88 C89 C90 C91 -179.8(4) . . . . ?
C89 C90 C91 C92 -1.3(7) . . . . ?
C90 C91 C92 C93 1.2(7) . . . . ?
C91 C92 C93 C94 -0.4(6) . . . . ?
C92 C93 C94 C95 178.3(4) . . . . ?
C92 C93 C94 C89 -0.2(6) . . . . ?
C90 C89 C94 C95 -178.5(3) . . . . ?
C88 C89 C94 C95 2.0(5) . . . . ?
C90 C89 C94 C93 0.1(5) . . . . ?
C88 C89 C94 C93 -179.5(3) . . . . ?
C93 C94 C95 C96 -177.4(3) . . . . ?
C89 C94 C95 C96 1.0(5) . . . . ?
C94 C95 C96 N5 175.8(3) . . . . ?
C94 C95 C96 C87 -2.8(5) . . . . ?
C81 N5 C96 C95 177.5(3) . . . . ?
C111 N5 C96 C95 -5.0(5) . . . . ?
C81 N5 C96 C87 -3.8(4) . . . . ?
C111 N5 C96 C87 173.6(3) . . . . ?
C88 C87 C96 C95 1.6(5) . . . . ?
O5 C87 C96 C95 -179.3(3) . . . . ?
C88 C87 C96 N5 -177.1(3) . . . . ?
O5 C87 C96 N5 2.0(5) . . . . ?
C112 N6 C97 C98 179.5(4) . . . . ?
C112 N6 C97 C102 -1.9(5) . . . . ?
N6 C97 C98 C99 -178.3(4) . . . . ?
C102 C97 C98 C99 3.1(6) . . . . ?
C97 C98 C99 C100 -1.0(7) . . . . ?
C97 C98 C99 C117 -176.3(4) . . . . ?
C98 C99 C100 C101 -0.3(7) . . . . ?
C117 C99 C100 C101 174.8(5) . . . . ?
C99 C100 C101 C102 -0.6(8) . . . . ?
C100 C101 C102 O6 -176.0(4) . . . . ?
C100 C101 C102 C97 2.7(7) . . . . ?
C103 O6 C102 C101 -177.4(4) . . . . ?
C103 O6 C102 C97 3.9(6) . . . . ?
C98 C97 C102 C101 -3.9(6) . . . . ?
N6 C97 C102 C101 177.4(4) . . . . ?
C98 C97 C102 O6 174.8(4) . . . . ?
N6 C97 C102 O6 -3.9(6) . . . . ?
C102 O6 C103 C104 -178.1(3) . . . . ?
C102 O6 C103 C112 1.6(5) . . . . ?
O6 C103 C104 C105 -178.9(3) . . . . ?
C112 C103 C104 C105 1.5(5) . . . . ?
C103 C104 C105 C106 -176.3(3) . . . . ?
C103 C104 C105 C110 2.9(5) . . . . ?
C104 C105 C106 C107 179.8(3) . . . . ?
C110 C105 C106 C107 0.6(5) . . . . ?
C105 C106 C107 C108 0.5(5) . . . . ?
C106 C107 C108 C109 -1.0(6) . . . . ?
C107 C108 C109 C110 0.3(6) . . . . ?
C108 C109 C110 C111 -176.3(3) . . . . ?
C108 C109 C110 C105 0.8(5) . . . . ?
C106 C105 C110 C109 -1.3(5) . . . . ?
C104 C105 C110 C109 179.5(3) . . . . ?
C106 C105 C110 C111 175.9(3) . . . . ?
C104 C105 C110 C111 -3.3(4) . . . . ?
C109 C110 C111 C112 176.3(3) . . . . ?
C105 C110 C111 C112 -0.7(5) . . . . ?
C109 C110 C111 N5 -1.9(5) . . . . ?
C105 C110 C111 N5 -179.0(3) . . . . ?
C96 N5 C111 C112 -92.1(4) . . . . ?
C81 N5 C111 C112 85.4(4) . . . . ?
C96 N5 C111 C110 86.2(4) . . . . ?
C81 N5 C111 C110 -96.3(4) . . . . ?
C97 N6 C112 C111 -174.9(3) . . . . ?
C97 N6 C112 C103 7.1(5) . . . . ?
C110 C111 C112 N6 -172.9(3) . . . . ?
N5 C111 C112 N6 5.4(5) . . . . ?
C110 C111 C112 C103 5.1(5) . . . . ?
N5 C111 C112 C103 -176.6(3) . . . . ?
C104 C103 C112 N6 172.6(3) . . . . ?
O6 C103 C112 N6 -7.0(5) . . . . ?
C104 C103 C112 C111 -5.5(5) . . . . ?
O6 C103 C112 C111 174.9(3) . . . . ?
C84 C83 C113 C116 -100.4(4) . . . . ?
C82 C83 C113 C116 78.1(4) . . . . ?
C84 C83 C113 C115 22.2(5) . . . . ?
C82 C83 C113 C115 -159.3(4) . . . . ?
C84 C83 C113 C114 140.3(4) . . . . ?
C82 C83 C113 C114 -41.2(4) . . . . ?
C100 C99 C117 C118 12.6(8) . . . . ?
C98 C99 C117 C118 -172.4(5) . . . . ?
C100 C99 C117 C119 138.7(5) . . . . ?
C98 C99 C117 C119 -46.4(6) . . . . ?
C100 C99 C117 C120 -105.5(6) . . . . ?
C98 C99 C117 C120 69.4(6) . . . . ?
C136 N7 C121 C122 -157.3(3) . . . . ?
C151 N7 C121 C122 7.8(5) . . . . ?
C136 N7 C121 C126 22.0(4) . . . . ?
C151 N7 C121 C126 -173.0(3) . . . . ?
C126 C121 C122 C123 -0.5(5) . . . . ?
N7 C121 C122 C123 178.8(3) . . . . ?
C121 C122 C123 C124 0.4(5) . . . . ?
C121 C122 C123 C153 -179.4(3) . . . . ?
C122 C123 C124 C125 0.4(5) . . . . ?
C153 C123 C124 C125 -179.7(3) . . . . ?
C123 C124 C125 C126 -1.2(5) . . . . ?
C124 C125 C126 O7 178.0(3) . . . . ?
C124 C125 C126 C121 1.1(5) . . . . ?
C127 O7 C126 C125 153.9(3) . . . . ?
C127 O7 C126 C121 -29.2(4) . . . . ?
C122 C121 C126 C125 -0.3(5) . . . . ?
N7 C121 C126 C125 -179.6(3) . . . . ?
C122 C121 C126 O7 -177.1(3) . . . . ?
N7 C121 C126 O7 3.6(5) . . . . ?
C126 O7 C127 C128 -155.0(3) . . . . ?
C126 O7 C127 C136 29.3(4) . . . . ?
O7 C127 C128 C129 -174.3(3) . . . . ?
C136 C127 C128 C129 1.2(5) . . . . ?
C127 C128 C129 C134 -0.6(5) . . . . ?
C127 C128 C129 C130 179.8(4) . . . . ?
C128 C129 C130 C131 179.3(4) . . . . ?
C134 C129 C130 C131 -0.4(6) . . . . ?
C129 C130 C131 C132 -0.1(7) . . . . ?
C130 C131 C132 C133 0.8(7) . . . . ?
C131 C132 C133 C134 -0.9(6) . . . . ?
C132 C133 C134 C129 0.4(5) . . . . ?
C132 C133 C134 C135 -179.0(4) . . . . ?
C128 C129 C134 C133 -179.4(3) . . . . ?
C130 C129 C134 C133 0.2(5) . . . . ?
C128 C129 C134 C135 0.0(5) . . . . ?
C130 C129 C134 C135 179.6(3) . . . . ?
C133 C134 C135 C136 179.3(3) . . . . ?
C129 C134 C135 C136 0.0(5) . . . . ?
C134 C135 C136 N7 179.2(3) . . . . ?
C134 C135 C136 C127 0.6(5) . . . . ?
C121 N7 C136 C135 159.9(3) . . . . ?
C151 N7 C136 C135 -5.7(5) . . . . ?
C121 N7 C136 C127 -21.5(4) . . . . ?
C151 N7 C136 C127 172.9(3) . . . . ?
C128 C127 C136 C135 -1.3(5) . . . . ?
O7 C127 C136 C135 174.2(3) . . . . ?
C128 C127 C136 N7 -179.9(3) . . . . ?
O7 C127 C136 N7 -4.4(5) . . . . ?
C152 N8 C137 C138 -178.4(3) . . . . ?
C152 N8 C137 C142 1.5(5) . . . . ?
C142 C137 C138 C139 -0.4(5) . . . . ?
N8 C137 C138 C139 179.5(3) . . . . ?
C137 C138 C139 C140 0.9(5) . . . . ?
C137 C138 C139 C157 -179.2(3) . . . . ?
C138 C139 C140 C141 -0.5(5) . . . . ?
C157 C139 C140 C141 179.6(3) . . . . ?
C139 C140 C141 C142 -0.4(5) . . . . ?
C140 C141 C142 O8 -179.5(3) . . . . ?
C140 C141 C142 C137 0.8(5) . . . . ?
C143 O8 C142 C141 179.2(3) . . . . ?
C143 O8 C142 C137 -1.1(4) . . . . ?
C138 C137 C142 C141 -0.5(5) . . . . ?
N8 C137 C142 C141 179.6(3) . . . . ?
C138 C137 C142 O8 179.9(3) . . . . ?
N8 C137 C142 O8 0.0(5) . . . . ?
C142 O8 C143 C144 -179.0(3) . . . . ?
C142 O8 C143 C152 0.8(4) . . . . ?
O8 C143 C144 C145 -179.9(3) . . . . ?
C152 C143 C144 C145 0.3(5) . . . . ?
C143 C144 C145 C146 179.2(4) . . . . ?
C143 C144 C145 C150 -1.4(5) . . . . ?
C144 C145 C146 C147 179.6(4) . . . . ?
C150 C145 C146 C147 0.2(6) . . . . ?
C145 C146 C147 C148 -0.6(7) . . . . ?
C146 C147 C148 C149 0.4(8) . . . . ?
C147 C148 C149 C150 0.2(7) . . . . ?
C148 C149 C150 C151 178.8(4) . . . . ?
C148 C149 C150 C145 -0.6(6) . . . . ?
C146 C145 C150 C149 0.4(5) . . . . ?
C144 C145 C150 C149 -179.0(3) . . . . ?
C146 C145 C150 C151 -179.0(3) . . . . ?
C144 C145 C150 C151 1.5(5) . . . . ?
C149 C150 C151 C152 -180.0(3) . . . . ?
C145 C150 C151 C152 -0.6(5) . . . . ?
C149 C150 C151 N7 5.9(5) . . . . ?
C145 C150 C151 N7 -174.7(3) . . . . ?
C121 N7 C151 C152 107.2(3) . . . . ?
C136 N7 C151 C152 -87.7(4) . . . . ?
C121 N7 C151 C150 -78.4(4) . . . . ?
C136 N7 C151 C150 86.6(4) . . . . ?
C137 N8 C152 C151 177.9(3) . . . . ?
C137 N8 C152 C143 -1.8(5) . . . . ?
C150 C151 C152 N8 179.8(3) . . . . ?
N7 C151 C152 N8 -5.9(5) . . . . ?
C150 C151 C152 C143 -0.5(5) . . . . ?
N7 C151 C152 C143 173.9(3) . . . . ?
C144 C143 C152 N8 -179.6(3) . . . . ?
O8 C143 C152 N8 0.6(5) . . . . ?
C144 C143 C152 C151 0.6(5) . . . . ?
O8 C143 C152 C151 -179.1(3) . . . . ?
C124 C123 C153 C155 -132.7(4) . . . . ?
C122 C123 C153 C155 47.1(4) . . . . ?
C124 C123 C153 C154 -13.1(5) . . . . ?
C122 C123 C153 C154 166.7(3) . . . . ?
C124 C123 C153 C156 107.8(4) . . . . ?
C122 C123 C153 C156 -72.4(4) . . . . ?
C140 C139 C157 C160 -7.9(6) . . . . ?
C138 C139 C157 C160 172.2(4) . . . . ?
C140 C139 C157 C158 -130.4(4) . . . . ?
C138 C139 C157 C158 49.7(5) . . . . ?
C140 C139 C157 C159 111.1(4) . . . . ?
C138 C139 C157 C159 -68.8(5) . . . . ?
C161 C162 C163 C164 -177.2(4) . . . . ?
C162 C163 C164 C165 175.5(4) . . . . ?
C163 C164 C165 C166 177.8(4) . . . . ?
C167 C168 C169 C170 179.2(5) . . . . ?
C168 C169 C170 C171 178.7(5) . . . . ?
C169 C170 C171 C172 179.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H1 N1 . . . 2.773(4) 0.82(5) 2.51(4) 100(3) no
N4 H3 O1 . . . 3.057(3) 0.87(5) 2.22(5) 159(4) no
N4 H3 N3 . . . 2.776(4) 0.87(5) 2.45(4) 103(3) no
N6 H6 O7 . . . 2.916(4) 0.93(5) 2.02(5) 164(4) no
N6 H6 N5 . . . 2.804(4) 0.93(5) 2.53(5) 97(3) no
N8 H7 N7 . . . 2.778(4) 0.85(4) 2.51(4) 100(3) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_xcalibur_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2332278'
loop_
_audit_author_name
_audit_author_address
'Daisuke Sakamaki'
;Osaka Metropolitan University
Japan
;
_audit_update_record             
;
2024-02-12 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C86 H86 N4 O4'
_chemical_formula_moiety         'C86 H86 N4 O4'
_chemical_formula_weight         1239.65
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
_space_group_IT_number           1
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3589(3)
_cell_length_b                   12.8455(3)
_cell_length_c                   22.1587(4)
_cell_angle_alpha                79.4344(17)
_cell_angle_beta                 87.2227(16)
_cell_angle_gamma                87.6319(19)
_cell_volume                     3452.24(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31973
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      78.95
_cell_measurement_temperature    99
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324.00
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.994

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      99
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            65679
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_theta_max         80.081
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.735
_diffrn_reflns_point_group_measured_fraction_full 0.789
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             22181
_reflns_number_gt                19909
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.528
_reflns_Friedel_fraction_max     0.508
_reflns_Friedel_fraction_full    0.579

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1568
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         22181
_refine_ls_number_parameters     1693
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1040P)²+0.5332P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.013
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 5866 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(17)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.61835(16) 0.5668(2) 0.25573(10) 0.0240(5) Uani 1 1 d . . . . .
O2 O 1.14018(17) 0.8017(2) 0.28589(12) 0.0273(5) Uani 1 1 d . . . . .
O3 O 0.68849(17) 0.8149(2) 0.22191(11) 0.0280(5) Uani 1 1 d . . . . .
O4 O 0.17347(16) 0.56743(19) 0.18519(11) 0.0242(5) Uani 1 1 d . . . . .
O5 O 0.36226(17) 0.2446(2) 0.79344(11) 0.0311(5) Uani 1 1 d . . . . .
O6 O 0.87433(17) 0.4753(2) 0.68933(11) 0.0269(5) Uani 1 1 d . . . . .
O7 O 0.41425(18) 0.4837(2) 0.76157(11) 0.0319(6) Uani 1 1 d . . . . .
O8 O -0.07192(19) 0.1913(2) 0.88515(15) 0.0391(7) Uani 1 1 d . . . . .
N1 N 0.83309(19) 0.5794(2) 0.28620(12) 0.0224(5) Uani 1 1 d . . . . .
N2 N 0.9247(2) 0.7775(2) 0.25992(14) 0.0277(6) Uani 1 1 d . . . . .
H2 H 0.858424 0.769285 0.249061 0.033 Uiso 1 1 calc R U . . .
N3 N 0.4682(2) 0.7998(2) 0.19708(13) 0.0217(5) Uani 1 1 d . . . . .
N4 N 0.3809(2) 0.5998(2) 0.22304(13) 0.0237(6) Uani 1 1 d . . . . .
H4A H 0.440903 0.609943 0.240720 0.028 Uiso 1 1 calc R U . . .
N5 N 0.5839(2) 0.2409(2) 0.77042(13) 0.0247(6) Uani 1 1 d . . . . .
N6 N 0.6587(2) 0.4445(2) 0.73165(14) 0.0260(6) Uani 1 1 d . . . . .
H6 H 0.591358 0.435561 0.745869 0.031 Uiso 1 1 calc R U . . .
N7 N 0.1949(2) 0.4523(2) 0.80174(13) 0.0251(6) Uani 1 1 d . . . . .
N8 N 0.1340(2) 0.2409(2) 0.83289(15) 0.0300(6) Uani 1 1 d . . . . .
H8A H 0.197501 0.255697 0.814282 0.036 Uiso 1 1 calc R U . . .
C1 C 0.7521(2) 0.5622(3) 0.33323(15) 0.0208(6) Uani 1 1 d . . . . .
C2 C 0.7726(2) 0.5543(3) 0.39506(15) 0.0223(6) Uani 1 1 d . . . . .
H2A H 0.844890 0.560653 0.406391 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6909(3) 0.5375(3) 0.44096(16) 0.0250(6) Uani 1 1 d . . . . .
C4 C 0.5849(2) 0.5284(3) 0.42300(16) 0.0267(7) Uani 1 1 d . . . . .
H4 H 0.527646 0.516165 0.453350 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5628(2) 0.5369(3) 0.36161(16) 0.0260(7) Uani 1 1 d . . . . .
H5 H 0.490554 0.531045 0.350108 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6450(2) 0.5538(3) 0.31727(15) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.7016(2) 0.5478(2) 0.21413(14) 0.0199(6) Uani 1 1 d . . . . .
C8 C 0.6745(2) 0.5260(3) 0.15923(15) 0.0224(6) Uani 1 1 d . . . . .
H8 H 0.600771 0.516798 0.151842 0.027 Uiso 1 1 calc R U . . .
C9 C 0.7555(2) 0.5170(3) 0.11285(15) 0.0232(6) Uani 1 1 d . . . . .
C10 C 0.7310(3) 0.4975(3) 0.05440(16) 0.0286(7) Uani 1 1 d . . . . .
H10 H 0.657826 0.488034 0.045823 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8103(3) 0.4921(3) 0.01013(17) 0.0316(7) Uani 1 1 d . . . . .
H11 H 0.792060 0.479018 -0.028901 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9194(3) 0.5057(3) 0.02188(17) 0.0320(8) Uani 1 1 d . . . . .
H12 H 0.974342 0.502069 -0.009256 0.038 Uiso 1 1 calc R U . . .
C13 C 0.9465(3) 0.5242(3) 0.07823(16) 0.0268(7) Uani 1 1 d . . . . .
H13 H 1.020250 0.532830 0.085934 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8655(2) 0.5306(3) 0.12507(15) 0.0229(6) Uani 1 1 d . . . . .
C15 C 0.8911(2) 0.5494(3) 0.18367(15) 0.0228(6) Uani 1 1 d . . . . .
H15 H 0.964731 0.556028 0.192374 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8121(2) 0.5583(3) 0.22801(15) 0.0213(6) Uani 1 1 d . . . . .
C17 C 0.9667(2) 0.8782(3) 0.24991(15) 0.0229(6) Uani 1 1 d . . . . .
C18 C 0.9044(2) 0.9687(3) 0.22631(15) 0.0253(7) Uani 1 1 d . . . . .
H18 H 0.830971 0.961320 0.217358 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9471(3) 1.0690(3) 0.21565(15) 0.0262(7) Uani 1 1 d . . . . .
C20 C 1.0546(3) 1.0771(3) 0.23074(17) 0.0296(7) Uani 1 1 d . . . . .
H20 H 1.085174 1.145067 0.224845 0.036 Uiso 1 1 calc R U . . .
C21 C 1.1177(3) 0.9886(3) 0.25405(16) 0.0280(7) Uani 1 1 d . . . . .
H21 H 1.190851 0.996057 0.263524 0.034 Uiso 1 1 calc R U . . .
C22 C 1.0739(2) 0.8892(3) 0.26350(15) 0.0241(6) Uani 1 1 d . . . . .
C23 C 1.0955(2) 0.7036(3) 0.29980(15) 0.0237(6) Uani 1 1 d . . . . .
C24 C 1.1593(2) 0.6195(3) 0.32434(15) 0.0254(7) Uani 1 1 d . . . . .
H24 H 1.232564 0.630229 0.332149 0.030 Uiso 1 1 calc R U . . .
C25 C 1.1185(2) 0.5158(3) 0.33855(14) 0.0227(6) Uani 1 1 d . . . . .
C26 C 1.1843(3) 0.4262(3) 0.36284(15) 0.0268(7) Uani 1 1 d . . . . .
H26 H 1.258094 0.435289 0.370144 0.032 Uiso 1 1 calc R U . . .
C27 C 1.1432(3) 0.3273(3) 0.37589(17) 0.0320(8) Uani 1 1 d . . . . .
H27 H 1.188552 0.268589 0.392514 0.038 Uiso 1 1 calc R U . . .
C28 C 1.0343(3) 0.3110(3) 0.36503(17) 0.0308(7) Uani 1 1 d . . . . .
H28 H 1.006117 0.241986 0.374499 0.037 Uiso 1 1 calc R U . . .
C29 C 0.9689(3) 0.3968(3) 0.34042(16) 0.0269(7) Uani 1 1 d . . . . .
H29 H 0.895766 0.385743 0.332658 0.032 Uiso 1 1 calc R U . . .
C30 C 1.0083(2) 0.5003(3) 0.32657(15) 0.0244(7) Uani 1 1 d . . . . .
C31 C 0.9437(2) 0.5905(3) 0.30087(14) 0.0222(6) Uani 1 1 d . . . . .
C32 C 0.9855(2) 0.6903(3) 0.28664(15) 0.0224(6) Uani 1 1 d . . . . .
C33 C 0.7134(3) 0.5328(3) 0.50888(16) 0.0287(7) Uani 1 1 d . . . . .
C34 C 0.8349(3) 0.5251(4) 0.52028(17) 0.0375(9) Uani 1 1 d . . . . .
H34A H 0.870410 0.586295 0.495349 0.045 Uiso 1 1 calc R U . . .
H34B H 0.845832 0.524462 0.563864 0.045 Uiso 1 1 calc R U . . .
H34C H 0.866345 0.459757 0.508922 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6628(3) 0.4358(4) 0.54878(18) 0.0379(9) Uani 1 1 d . . . . .
H35A H 0.584622 0.437878 0.542703 0.046 Uiso 1 1 calc R U . . .
H35B H 0.695818 0.371260 0.537149 0.046 Uiso 1 1 calc R U . . .
H35C H 0.675305 0.435966 0.592091 0.046 Uiso 1 1 calc R U . . .
C36 C 0.6641(3) 0.6341(4) 0.52792(18) 0.0395(9) Uani 1 1 d . . . . .
H36A H 0.696833 0.696084 0.502206 0.047 Uiso 1 1 calc R U . . .
H36B H 0.585679 0.637352 0.522607 0.047 Uiso 1 1 calc R U . . .
H36C H 0.678212 0.633570 0.571118 0.047 Uiso 1 1 calc R U . . .
C37 C 0.8814(3) 1.1683(3) 0.18819(16) 0.0285(7) Uani 1 1 d . . . . .
C38 C 0.8747(3) 1.2471(3) 0.23262(19) 0.0350(8) Uani 1 1 d . . . . .
H38A H 0.832463 1.310540 0.214652 0.042 Uiso 1 1 calc R U . . .
H38B H 0.839450 1.214198 0.271614 0.042 Uiso 1 1 calc R U . . .
H38C H 0.947965 1.267066 0.239967 0.042 Uiso 1 1 calc R U . . .
C39 C 0.9359(3) 1.2211(3) 0.12732(18) 0.0352(8) Uani 1 1 d . . . . .
H39A H 0.893392 1.284675 0.109913 0.042 Uiso 1 1 calc R U . . .
H39B H 1.009194 1.240848 0.134611 0.042 Uiso 1 1 calc R U . . .
H39C H 0.939845 1.171444 0.098496 0.042 Uiso 1 1 calc R U . . .
C40 C 0.7660(3) 1.1415(3) 0.17562(19) 0.0344(8) Uani 1 1 d . . . . .
H40A H 0.725880 1.206524 0.158064 0.041 Uiso 1 1 calc R U . . .
H40B H 0.768845 1.092252 0.146570 0.041 Uiso 1 1 calc R U . . .
H40C H 0.729328 1.108454 0.214176 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4974(2) 0.8161(3) 0.25539(15) 0.0216(6) Uani 1 1 d . . . . .
C42 C 0.4221(3) 0.8240(3) 0.30381(16) 0.0244(6) Uani 1 1 d . . . . .
H42 H 0.347175 0.818439 0.297620 0.029 Uiso 1 1 calc R U . . .
C43 C 0.4544(3) 0.8399(3) 0.36135(16) 0.0266(7) Uani 1 1 d . . . . .
C44 C 0.5638(3) 0.8500(3) 0.36887(17) 0.0333(8) Uani 1 1 d . . . . .
H44 H 0.587435 0.862294 0.407057 0.040 Uiso 1 1 calc R U . . .
C45 C 0.6395(3) 0.8424(3) 0.32137(17) 0.0319(8) Uani 1 1 d . . . . .
H45 H 0.714306 0.849289 0.327307 0.038 Uiso 1 1 calc R U . . .
C46 C 0.6068(2) 0.8251(3) 0.26599(16) 0.0247(7) Uani 1 1 d . . . . .
C47 C 0.6595(2) 0.8055(3) 0.16366(15) 0.0229(6) Uani 1 1 d . . . . .
C48 C 0.7414(2) 0.8015(3) 0.12072(17) 0.0250(7) Uani 1 1 d . . . . .
H48 H 0.814133 0.808202 0.131155 0.030 Uiso 1 1 calc R U . . .
C49 C 0.7193(3) 0.7875(3) 0.06056(16) 0.0266(7) Uani 1 1 d . . . . .
C50 C 0.8013(3) 0.7814(3) 0.01444(18) 0.0327(8) Uani 1 1 d . . . . .
H50 H 0.874967 0.786397 0.023609 0.039 Uiso 1 1 calc R U . . .
C51 C 0.7764(3) 0.7684(4) -0.04308(19) 0.0409(9) Uani 1 1 d . . . . .
H51 H 0.832501 0.765793 -0.073702 0.049 Uiso 1 1 calc R U . . .
C52 C 0.6681(4) 0.7589(4) -0.05694(19) 0.0455(10) Uani 1 1 d . . . . .
H52 H 0.651231 0.749648 -0.096968 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5867(3) 0.7628(4) -0.01343(19) 0.0407(9) Uani 1 1 d . . . . .
H53 H 0.513852 0.755793 -0.023503 0.049 Uiso 1 1 calc R U . . .
C54 C 0.6093(3) 0.7770(3) 0.04629(17) 0.0296(7) Uani 1 1 d . . . . .
C55 C 0.5269(2) 0.7812(3) 0.09266(16) 0.0256(7) Uani 1 1 d . . . . .
H55 H 0.453690 0.774060 0.083251 0.031 Uiso 1 1 calc R U . . .
C56 C 0.5490(2) 0.7953(3) 0.15048(15) 0.0213(6) Uani 1 1 d . . . . .
C57 C 0.3468(2) 0.4974(3) 0.22481(15) 0.0215(6) Uani 1 1 d . . . . .
C58 C 0.4135(2) 0.4097(3) 0.24576(15) 0.0232(6) Uani 1 1 d . . . . .
H58 H 0.484436 0.420296 0.257753 0.028 Uiso 1 1 calc R U . . .
C59 C 0.3791(3) 0.3071(3) 0.24957(15) 0.0245(6) Uani 1 1 d . . . . .
C60 C 0.2743(3) 0.2936(3) 0.23095(16) 0.0273(7) Uani 1 1 d . . . . .
H60 H 0.248711 0.224252 0.233166 0.033 Uiso 1 1 calc R U . . .
C61 C 0.2072(2) 0.3818(3) 0.20913(15) 0.0257(7) Uani 1 1 d . . . . .
H61 H 0.136747 0.371911 0.196250 0.031 Uiso 1 1 calc R U . . .
C62 C 0.2431(2) 0.4821(3) 0.20634(14) 0.0216(6) Uani 1 1 d . . . . .
C63 C 0.2154(2) 0.6680(3) 0.17347(15) 0.0224(6) Uani 1 1 d . . . . .
C64 C 0.1552(2) 0.7491(3) 0.14240(15) 0.0262(7) Uani 1 1 d . . . . .
H64 H 0.086444 0.735382 0.128720 0.031 Uiso 1 1 calc R U . . .
C65 C 0.1927(2) 0.8541(3) 0.12986(15) 0.0259(7) Uani 1 1 d . . . . .
C66 C 0.1330(3) 0.9402(3) 0.09669(17) 0.0311(8) Uani 1 1 d . . . . .
H66 H 0.064191 0.928253 0.082339 0.037 Uiso 1 1 calc R U . . .
C67 C 0.1717(3) 1.0396(3) 0.08484(18) 0.0350(8) Uani 1 1 d . . . . .
H67 H 0.130103 1.096127 0.062306 0.042 Uiso 1 1 calc R U . . .
C68 C 0.2738(3) 1.0593(3) 0.10590(18) 0.0322(8) Uani 1 1 d . . . . .
H68 H 0.300226 1.129106 0.098009 0.039 Uiso 1 1 calc R U . . .
C69 C 0.3344(3) 0.9776(3) 0.13772(16) 0.0268(7) Uani 1 1 d . . . . .
H69 H 0.403368 0.991247 0.151208 0.032 Uiso 1 1 calc R U . . .
C70 C 0.2965(2) 0.8736(3) 0.15081(15) 0.0235(6) Uani 1 1 d . . . . .
C71 C 0.3589(2) 0.7866(3) 0.18248(15) 0.0218(6) Uani 1 1 d . . . . .
C72 C 0.3207(2) 0.6859(3) 0.19351(15) 0.0210(6) Uani 1 1 d . . . . .
C73 C 0.3726(3) 0.8407(3) 0.41584(16) 0.0305(7) Uani 1 1 d . . . . .
C74 C 0.3475(3) 0.7251(3) 0.4437(2) 0.0398(9) Uani 1 1 d . . . . .
H74A H 0.318061 0.690889 0.412300 0.048 Uiso 1 1 calc R U . . .
H74B H 0.414270 0.687092 0.458542 0.048 Uiso 1 1 calc R U . . .
H74C H 0.294292 0.723607 0.478088 0.048 Uiso 1 1 calc R U . . .
C75 C 0.4184(3) 0.8918(4) 0.46596(18) 0.0386(9) Uani 1 1 d . . . . .
H75A H 0.486326 0.854725 0.479538 0.046 Uiso 1 1 calc R U . . .
H75B H 0.432344 0.966465 0.449543 0.046 Uiso 1 1 calc R U . . .
H75C H 0.365987 0.887047 0.500895 0.046 Uiso 1 1 calc R U . . .
C76 C 0.2667(3) 0.9002(4) 0.39546(18) 0.0390(9) Uani 1 1 d . . . . .
H76A H 0.236246 0.868395 0.363326 0.047 Uiso 1 1 calc R U . . .
H76B H 0.214890 0.895324 0.430690 0.047 Uiso 1 1 calc R U . . .
H76C H 0.281247 0.974743 0.379338 0.047 Uiso 1 1 calc R U . . .
C77 C 0.4512(3) 0.2110(3) 0.27629(18) 0.0309(7) Uani 1 1 d . . . . .
C78 C 0.5666(3) 0.2417(3) 0.2841(2) 0.0420(10) Uani 1 1 d . . . . .
H78A H 0.565399 0.296165 0.309819 0.050 Uiso 1 1 calc R U . . .
H78B H 0.608410 0.179169 0.303714 0.050 Uiso 1 1 calc R U . . .
H78C H 0.600321 0.269458 0.243704 0.050 Uiso 1 1 calc R U . . .
C79 C 0.4040(5) 0.1653(5) 0.3407(3) 0.0664(16) Uani 1 1 d . . . . .
H79A H 0.402219 0.219874 0.366399 0.080 Uiso 1 1 calc R U . . .
H79B H 0.330250 0.142162 0.337490 0.080 Uiso 1 1 calc R U . . .
H79C H 0.449448 0.104650 0.359310 0.080 Uiso 1 1 calc R U . . .
C80 C 0.4540(4) 0.1273(4) 0.2367(3) 0.0528(12) Uani 1 1 d . . . . .
H80A H 0.379924 0.107109 0.231482 0.063 Uiso 1 1 calc R U . . .
H80B H 0.487963 0.155310 0.196427 0.063 Uiso 1 1 calc R U . . .
H80C H 0.496052 0.065020 0.256437 0.063 Uiso 1 1 calc R U . . .
C81 C 0.5434(2) 0.2159(3) 0.83177(15) 0.0233(6) Uani 1 1 d . . . . .
C82 C 0.6083(2) 0.1924(3) 0.88285(15) 0.0242(6) Uani 1 1 d . . . . .
H82 H 0.684936 0.194104 0.876863 0.029 Uiso 1 1 calc R U . . .
C83 C 0.5628(3) 0.1665(3) 0.94267(16) 0.0256(7) Uani 1 1 d . . . . .
C84 C 0.4507(3) 0.1675(3) 0.95066(16) 0.0280(7) Uani 1 1 d . . . . .
H84 H 0.418533 0.150775 0.990920 0.034 Uiso 1 1 calc R U . . .
C85 C 0.3849(3) 0.1926(3) 0.90058(16) 0.0292(7) Uani 1 1 d . . . . .
H85 H 0.308261 0.193264 0.906755 0.035 Uiso 1 1 calc R U . . .
C86 C 0.4305(2) 0.2164(3) 0.84228(16) 0.0269(7) Uani 1 1 d . . . . .
C87 C 0.4022(3) 0.2247(3) 0.73702(16) 0.0271(7) Uani 1 1 d . . . . .
C88 C 0.3303(3) 0.2119(3) 0.69500(17) 0.0307(7) Uani 1 1 d . . . . .
H88 H 0.255003 0.210129 0.705894 0.037 Uiso 1 1 calc R U . . .
C89 C 0.3670(3) 0.2011(3) 0.63475(18) 0.0315(7) Uani 1 1 d . . . . .
C90 C 0.2953(3) 0.1878(4) 0.5890(2) 0.0418(9) Uani 1 1 d . . . . .
H90 H 0.219428 0.187268 0.598298 0.050 Uiso 1 1 calc R U . . .
C91 C 0.3340(4) 0.1757(4) 0.5313(2) 0.0463(10) Uani 1 1 d . . . . .
H91 H 0.285311 0.165569 0.501180 0.056 Uiso 1 1 calc R U . . .
C92 C 0.4467(4) 0.1785(4) 0.51714(19) 0.0415(9) Uani 1 1 d . . . . .
H92 H 0.473436 0.170762 0.477220 0.050 Uiso 1 1 calc R U . . .
C93 C 0.5172(3) 0.1921(3) 0.55990(18) 0.0337(8) Uani 1 1 d . . . . .
H93 H 0.592668 0.193672 0.549389 0.040 Uiso 1 1 calc R U . . .
C94 C 0.4806(3) 0.2039(3) 0.61983(16) 0.0280(7) Uani 1 1 d . . . . .
C95 C 0.5527(3) 0.2165(3) 0.66553(16) 0.0261(7) Uani 1 1 d . . . . .
H95 H 0.628410 0.217671 0.655724 0.031 Uiso 1 1 calc R U . . .
C96 C 0.5162(2) 0.2269(3) 0.72344(15) 0.0233(6) Uani 1 1 d . . . . .
C97 C 0.6928(2) 0.5460(3) 0.70745(14) 0.0232(6) Uani 1 1 d . . . . .
C98 C 0.6230(3) 0.6349(3) 0.70330(16) 0.0258(7) Uani 1 1 d . . . . .
H98 H 0.549651 0.626033 0.717555 0.031 Uiso 1 1 calc R U . . .
C99 C 0.6578(3) 0.7362(3) 0.67886(16) 0.0291(7) Uani 1 1 d . . . . .
C100 C 0.7659(3) 0.7480(3) 0.65886(17) 0.0301(7) Uani 1 1 d . . . . .
H100 H 0.791507 0.816528 0.642362 0.036 Uiso 1 1 calc R U . . .
C101 C 0.8368(3) 0.6600(3) 0.66288(16) 0.0285(7) Uani 1 1 d . . . . .
H101 H 0.910427 0.668744 0.649100 0.034 Uiso 1 1 calc R U . . .
C102 C 0.8006(2) 0.5610(3) 0.68663(15) 0.0238(6) Uani 1 1 d . . . . .
C103 C 0.8388(2) 0.3754(3) 0.71199(15) 0.0233(6) Uani 1 1 d . . . . .
C104 C 0.9119(2) 0.2924(3) 0.71300(16) 0.0264(7) Uani 1 1 d . . . . .
H104 H 0.984250 0.305573 0.697918 0.032 Uiso 1 1 calc R U . . .
C105 C 0.8815(3) 0.1870(3) 0.73618(17) 0.0292(7) Uani 1 1 d . . . . .
C106 C 0.9559(3) 0.1013(3) 0.7384(2) 0.0385(9) Uani 1 1 d . . . . .
H106 H 1.028964 0.113963 0.724648 0.046 Uiso 1 1 calc R U . . .
C107 C 0.9255(3) 0.0005(4) 0.7598(3) 0.0494(11) Uani 1 1 d . . . . .
H107 H 0.977405 -0.056367 0.760915 0.059 Uiso 1 1 calc R U . . .
C108 C 0.8175(3) -0.0205(3) 0.7803(2) 0.0452(10) Uani 1 1 d . . . . .
H108 H 0.796886 -0.091313 0.795349 0.054 Uiso 1 1 calc R U . . .
C109 C 0.7422(3) 0.0615(3) 0.77856(19) 0.0343(8) Uani 1 1 d . . . . .
H109 H 0.669324 0.046934 0.792047 0.041 Uiso 1 1 calc R U . . .
C110 C 0.7717(3) 0.1675(3) 0.75692(17) 0.0285(7) Uani 1 1 d . . . . .
C111 C 0.6975(2) 0.2553(3) 0.75501(15) 0.0238(6) Uani 1 1 d . . . . .
C112 C 0.7288(2) 0.3576(3) 0.73371(15) 0.0222(6) Uani 1 1 d . . . . .
C113 C 0.6361(3) 0.1399(3) 0.99750(16) 0.0287(7) Uani 1 1 d . . . . .
C114 C 0.7255(4) 0.0607(4) 0.98446(19) 0.0466(11) Uani 1 1 d . . . . .
H11A H 0.693017 -0.004453 0.977924 0.056 Uiso 1 1 calc R U . . .
H11B H 0.768303 0.091276 0.947558 0.056 Uiso 1 1 calc R U . . .
H11C H 0.772602 0.044386 1.019511 0.056 Uiso 1 1 calc R U . . .
C115 C 0.5725(3) 0.0896(3) 1.05630(17) 0.0354(8) Uani 1 1 d . . . . .
H11D H 0.514279 0.138988 1.065804 0.042 Uiso 1 1 calc R U . . .
H11E H 0.541136 0.023757 1.050035 0.042 Uiso 1 1 calc R U . . .
H11F H 0.621467 0.074112 1.090522 0.042 Uiso 1 1 calc R U . . .
C116 C 0.6865(3) 0.2413(4) 1.00768(19) 0.0423(10) Uani 1 1 d . . . . .
H11G H 0.628959 0.292189 1.016064 0.051 Uiso 1 1 calc R U . . .
H11H H 0.733622 0.225066 1.042741 0.051 Uiso 1 1 calc R U . . .
H11I H 0.729322 0.271956 0.970787 0.051 Uiso 1 1 calc R U . . .
C117 C 0.5757(3) 0.8307(3) 0.6744(2) 0.0396(9) Uani 1 1 d . . . . .
C118 C 0.6242(5) 0.9319(4) 0.6390(3) 0.0691(17) Uani 1 1 d . . . . .
H11J H 0.690069 0.946398 0.658559 0.083 Uiso 1 1 calc R U . . .
H11K H 0.642365 0.923578 0.596565 0.083 Uiso 1 1 calc R U . . .
H11L H 0.571600 0.991108 0.639059 0.083 Uiso 1 1 calc R U . . .
C119 C 0.5456(4) 0.8483(4) 0.7403(3) 0.0527(12) Uani 1 1 d . . . . .
H11M H 0.610953 0.864153 0.759852 0.063 Uiso 1 1 calc R U . . .
H11N H 0.492987 0.907845 0.738766 0.063 Uiso 1 1 calc R U . . .
H11O H 0.513840 0.784128 0.764175 0.063 Uiso 1 1 calc R U . . .
C120 C 0.4737(4) 0.8064(4) 0.6451(3) 0.0566(13) Uani 1 1 d . . . . .
H12A H 0.443574 0.740998 0.668488 0.068 Uiso 1 1 calc R U . . .
H12B H 0.420375 0.865005 0.645200 0.068 Uiso 1 1 calc R U . . .
H12C H 0.491139 0.797476 0.602705 0.068 Uiso 1 1 calc R U . . .
C121 C 0.2740(2) 0.4602(3) 0.84415(16) 0.0240(6) Uani 1 1 d . . . . .
C122 C 0.2505(3) 0.4488(3) 0.90688(15) 0.0250(7) Uani 1 1 d . . . . .
H122 H 0.177701 0.437663 0.921656 0.030 Uiso 1 1 calc R U . . .
C123 C 0.3297(3) 0.4530(3) 0.94903(16) 0.0280(7) Uani 1 1 d . . . . .
C124 C 0.4355(3) 0.4725(3) 0.92588(17) 0.0326(8) Uani 1 1 d . . . . .
H124 H 0.490845 0.477890 0.953326 0.039 Uiso 1 1 calc R U . . .
C125 C 0.4608(3) 0.4839(3) 0.86364(17) 0.0323(8) Uani 1 1 d . . . . .
H125 H 0.533336 0.496583 0.848706 0.039 Uiso 1 1 calc R U . . .
C126 C 0.3813(3) 0.4771(3) 0.82313(15) 0.0259(7) Uani 1 1 d . . . . .
C127 C 0.3357(2) 0.4794(3) 0.71989(15) 0.0247(7) Uani 1 1 d . . . . .
C128 C 0.3692(3) 0.4876(3) 0.65989(16) 0.0300(7) Uani 1 1 d . . . . .
H128 H 0.443473 0.498783 0.648316 0.036 Uiso 1 1 calc R U . . .
C129 C 0.2948(3) 0.4798(3) 0.61449(16) 0.0293(7) Uani 1 1 d . . . . .
C130 C 0.3270(3) 0.4828(4) 0.55216(17) 0.0381(9) Uani 1 1 d . . . . .
H130 H 0.401396 0.490220 0.539728 0.046 Uiso 1 1 calc R U . . .
C131 C 0.2533(3) 0.4753(4) 0.50972(18) 0.0420(10) Uani 1 1 d . . . . .
H131 H 0.276754 0.476817 0.468111 0.050 Uiso 1 1 calc R U . . .
C132 C 0.1424(3) 0.4654(4) 0.52694(18) 0.0385(9) Uani 1 1 d . . . . .
H132 H 0.091340 0.460786 0.496924 0.046 Uiso 1 1 calc R U . . .
C133 C 0.1082(3) 0.4624(3) 0.58697(17) 0.0325(8) Uani 1 1 d . . . . .
H133 H 0.033308 0.456029 0.598203 0.039 Uiso 1 1 calc R U . . .
C134 C 0.1831(3) 0.4687(3) 0.63249(16) 0.0274(7) Uani 1 1 d . . . . .
C135 C 0.1508(2) 0.4628(3) 0.69505(15) 0.0251(7) Uani 1 1 d . . . . .
H135 H 0.076060 0.457120 0.706937 0.030 Uiso 1 1 calc R U . . .
C136 C 0.2243(2) 0.4651(3) 0.73887(15) 0.0234(6) Uani 1 1 d . . . . .
C137 C 0.1097(3) 0.1356(3) 0.85521(18) 0.0303(7) Uani 1 1 d . . . . .
C138 C 0.1830(3) 0.0525(3) 0.84992(19) 0.0339(8) Uani 1 1 d . . . . .
H138 H 0.251487 0.067920 0.829614 0.041 Uiso 1 1 calc R U . . .
C139 C 0.1595(3) -0.0521(3) 0.8733(2) 0.0424(10) Uani 1 1 d . . . . .
C140 C 0.0584(3) -0.0730(4) 0.9027(2) 0.0468(11) Uani 1 1 d . . . . .
H140 H 0.040822 -0.143940 0.919722 0.056 Uiso 1 1 calc R U . . .
C141 C -0.0170(3) 0.0091(3) 0.9073(2) 0.0451(10) Uani 1 1 d . . . . .
H141 H -0.085653 -0.006279 0.927443 0.054 Uiso 1 1 calc R U . . .
C142 C 0.0072(3) 0.1116(3) 0.8830(2) 0.0351(8) Uani 1 1 d . . . . .
C143 C -0.0466(3) 0.2949(3) 0.86316(17) 0.0273(7) Uani 1 1 d . . . . .
C144 C -0.1250(2) 0.3721(3) 0.86394(15) 0.0261(7) Uani 1 1 d . . . . .
H144 H -0.196135 0.353004 0.878903 0.031 Uiso 1 1 calc R U . . .
C145 C -0.1030(2) 0.4800(3) 0.84301(14) 0.0231(6) Uani 1 1 d . . . . .
C146 C -0.1843(2) 0.5608(3) 0.84016(15) 0.0263(7) Uani 1 1 d . . . . .
H146 H -0.256510 0.542683 0.853281 0.032 Uiso 1 1 calc R U . . .
C147 C -0.1617(3) 0.6645(3) 0.81902(17) 0.0310(7) Uani 1 1 d . . . . .
H147 H -0.218254 0.717261 0.816710 0.037 Uiso 1 1 calc R U . . .
C148 C -0.0545(3) 0.6935(3) 0.80055(19) 0.0353(8) Uani 1 1 d . . . . .
H148 H -0.038746 0.766001 0.786846 0.042 Uiso 1 1 calc R U . . .
C149 C 0.0273(3) 0.6167(3) 0.80239(17) 0.0295(7) Uani 1 1 d . . . . .
H149 H 0.099077 0.636690 0.789506 0.035 Uiso 1 1 calc R U . . .
C150 C 0.0055(2) 0.5090(3) 0.82314(15) 0.0238(6) Uani 1 1 d . . . . .
C151 C 0.0854(2) 0.4265(3) 0.82236(15) 0.0240(6) Uani 1 1 d . . . . .
C152 C 0.0612(2) 0.3223(3) 0.83921(15) 0.0244(7) Uani 1 1 d . . . . .
C153 C 0.2986(3) 0.4384(3) 1.01802(16) 0.0321(8) Uani 1 1 d . . . . .
C154 C 0.3962(3) 0.4054(5) 1.05774(19) 0.0498(12) Uani 1 1 d . . . . .
H15A H 0.428645 0.338868 1.048528 0.060 Uiso 1 1 calc R U . . .
H15B H 0.449954 0.460770 1.048947 0.060 Uiso 1 1 calc R U . . .
H15C H 0.372699 0.395417 1.101234 0.060 Uiso 1 1 calc R U . . .
C155 C 0.2157(3) 0.3499(4) 1.03605(18) 0.0390(9) Uani 1 1 d . . . . .
H15D H 0.247877 0.282953 1.027238 0.047 Uiso 1 1 calc R U . . .
H15E H 0.196201 0.341895 1.080013 0.047 Uiso 1 1 calc R U . . .
H15F H 0.150641 0.368659 1.012333 0.047 Uiso 1 1 calc R U . . .
C156 C 0.2476(3) 0.5418(3) 1.03197(18) 0.0376(8) Uani 1 1 d . . . . .
H15G H 0.185059 0.562417 1.006344 0.045 Uiso 1 1 calc R U . . .
H15H H 0.223795 0.532013 1.075423 0.045 Uiso 1 1 calc R U . . .
H15I H 0.301049 0.597366 1.023135 0.045 Uiso 1 1 calc R U . . .
C157 C 0.2418(4) -0.1410(4) 0.8623(3) 0.0534(12) Uani 1 1 d . . . . .
C158 C 0.3562(4) -0.1110(4) 0.8750(3) 0.0559(13) Uani 1 1 d . . . . .
H15J H 0.371916 -0.040953 0.850924 0.067 Uiso 1 1 calc R U . . .
H15K H 0.360755 -0.109223 0.918878 0.067 Uiso 1 1 calc R U . . .
H15L H 0.409139 -0.163554 0.863464 0.067 Uiso 1 1 calc R U . . .
C159 C 0.2121(5) -0.2463(4) 0.8973(3) 0.0651(15) Uani 1 1 d . . . . .
H15M H 0.138612 -0.261759 0.887608 0.078 Uiso 1 1 calc R U . . .
H15N H 0.263271 -0.300563 0.885990 0.078 Uiso 1 1 calc R U . . .
H15O H 0.214888 -0.246232 0.941404 0.078 Uiso 1 1 calc R U . . .
C160 C 0.2443(4) -0.1508(5) 0.7934(3) 0.0578(12) Uani 1 1 d . . . . .
H16A H 0.263633 -0.082871 0.767972 0.069 Uiso 1 1 calc R U . . .
H16B H 0.298184 -0.205703 0.785979 0.069 Uiso 1 1 calc R U . . .
H16C H 0.172657 -0.170108 0.782754 0.069 Uiso 1 1 calc R U . . .
C161 C 0.7198(4) 0.2378(5) 0.4207(2) 0.0546(12) Uani 1 1 d . . . . .
H16D H 0.647141 0.263764 0.431603 0.066 Uiso 1 1 calc R U . . .
H16E H 0.773198 0.264606 0.444897 0.066 Uiso 1 1 calc R U . . .
H16F H 0.736330 0.262653 0.376881 0.066 Uiso 1 1 calc R U . . .
C162 C 0.7243(4) 0.1179(4) 0.4344(2) 0.0512(11) Uani 1 1 d . . . . .
H16M H 0.668984 0.091476 0.410597 0.061 Uiso 1 1 calc R U . . .
H16N H 0.705829 0.093428 0.478571 0.061 Uiso 1 1 calc R U . . .
C163 C 0.8350(4) 0.0701(4) 0.4189(2) 0.0492(11) Uani 1 1 d . . . . .
H16O H 0.850874 0.091340 0.374164 0.059 Uiso 1 1 calc R U . . .
H16P H 0.890562 0.101091 0.440345 0.059 Uiso 1 1 calc R U . . .
C164 C 0.8461(4) -0.0500(4) 0.4356(2) 0.0477(10) Uani 1 1 d . . . . .
H16Q H 0.824951 -0.072284 0.479627 0.057 Uiso 1 1 calc R U . . .
H16R H 0.795315 -0.081662 0.411410 0.057 Uiso 1 1 calc R U . . .
C165 C 0.9603(4) -0.0929(5) 0.4240(3) 0.0579(13) Uani 1 1 d . . . . .
H16S H 0.983368 -0.067342 0.380563 0.069 Uiso 1 1 calc R U . . .
H16T H 1.010598 -0.065188 0.450204 0.069 Uiso 1 1 calc R U . . .
C166 C 0.9673(6) -0.2080(6) 0.4368(3) 0.085(2) Uani 1 1 d . . . . .
H16G H 1.041986 -0.232145 0.428714 0.102 Uiso 1 1 calc R U . . .
H16H H 0.945972 -0.233659 0.479958 0.102 Uiso 1 1 calc R U . . .
H16I H 0.918747 -0.235812 0.410331 0.102 Uiso 1 1 calc R U . . .
C167 C 0.1608(5) 0.7490(5) 0.6179(4) 0.0794(19) Uani 1 1 d . . . . .
H16J H 0.237783 0.727627 0.616766 0.095 Uiso 1 1 calc R U . . .
H16K H 0.129372 0.725905 0.659420 0.095 Uiso 1 1 calc R U . . .
H16L H 0.122855 0.716317 0.588702 0.095 Uiso 1 1 calc R U . . .
C168 C 0.1492(5) 0.8662(5) 0.6009(4) 0.0720(17) Uani 1 1 d . . . . .
H16U H 0.183119 0.888672 0.559409 0.086 Uiso 1 1 calc R U . . .
H16V H 0.189625 0.898244 0.630005 0.086 Uiso 1 1 calc R U . . .
C169 C 0.0331(4) 0.9094(4) 0.6010(3) 0.0563(12) Uani 1 1 d . . . . .
H16W H -0.000506 0.887637 0.642622 0.068 Uiso 1 1 calc R U . . .
H16X H -0.007537 0.876594 0.572298 0.068 Uiso 1 1 calc R U . . .
C170 C 0.0206(5) 1.0292(5) 0.5829(3) 0.0610(13) Uani 1 1 d . . . . .
H17D H 0.063982 1.061518 0.610543 0.073 Uiso 1 1 calc R U . . .
H17E H 0.052230 1.050202 0.540689 0.073 Uiso 1 1 calc R U . . .
C171 C -0.0921(5) 1.0752(5) 0.5845(3) 0.0677(15) Uani 1 1 d . . . . .
H17F H -0.124244 1.056207 0.626705 0.081 Uiso 1 1 calc R U . . .
H17G H -0.136409 1.043895 0.556811 0.081 Uiso 1 1 calc R U . . .
C172 C -0.0962(7) 1.1967(6) 0.5649(3) 0.094(3) Uani 1 1 d . . . . .
H17A H -0.171634 1.223167 0.566742 0.113 Uiso 1 1 calc R U . . .
H17B H -0.053775 1.228317 0.592735 0.113 Uiso 1 1 calc R U . . .
H17C H -0.065941 1.216004 0.522835 0.113 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C7 1.392(4) . ?
O1 C6 1.397(4) . ?
O2 C23 1.373(4) . ?
O2 C22 1.393(4) . ?
O3 C47 1.384(4) . ?
O3 C46 1.389(4) . ?
O4 C63 1.387(4) . ?
O4 C62 1.390(4) . ?
O5 C87 1.385(4) . ?
O5 C86 1.390(4) . ?
O6 C103 1.372(4) . ?
O6 C102 1.394(4) . ?
O7 C127 1.381(4) . ?
O7 C126 1.393(4) . ?
O8 C143 1.374(4) . ?
O8 C142 1.392(4) . ?
N1 C1 1.403(4) . ?
N1 C16 1.403(4) . ?
N1 C31 1.440(4) . ?
N2 C32 1.379(4) . ?
N2 C17 1.390(4) . ?
N2 H2 0.8800 . ?
N3 C56 1.408(4) . ?
N3 C41 1.412(4) . ?
N3 C71 1.428(4) . ?
N4 C72 1.385(4) . ?
N4 C57 1.392(4) . ?
N4 H4A 0.8800 . ?
N5 C96 1.408(4) . ?
N5 C81 1.410(4) . ?
N5 C111 1.440(4) . ?
N6 C112 1.380(4) . ?
N6 C97 1.390(4) . ?
N6 H6 0.8800 . ?
N7 C136 1.404(4) . ?
N7 C121 1.408(4) . ?
N7 C151 1.439(4) . ?
N8 C152 1.373(4) . ?
N8 C137 1.392(5) . ?
N8 H8A 0.8800 . ?
C1 C2 1.390(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.392(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.403(4) . ?
C3 C33 1.534(5) . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.357(4) . ?
C7 C16 1.431(4) . ?
C8 C9 1.416(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(5) . ?
C9 C14 1.422(4) . ?
C10 C11 1.362(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.418(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.416(5) . ?
C15 C16 1.368(4) . ?
C15 H15 0.9500 . ?
C17 C22 1.392(4) . ?
C17 C18 1.401(5) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.399(4) . ?
C19 C37 1.527(5) . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C23 C24 1.357(5) . ?
C23 C32 1.428(4) . ?
C24 C25 1.420(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.418(5) . ?
C25 C30 1.430(4) . ?
C26 C27 1.364(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.409(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.425(5) . ?
C31 C32 1.378(5) . ?
C33 C35 1.528(5) . ?
C33 C34 1.531(4) . ?
C33 C36 1.535(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C40 1.531(5) . ?
C37 C39 1.532(5) . ?
C37 C38 1.534(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.396(4) . ?
C41 C42 1.401(4) . ?
C42 C43 1.407(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(5) . ?
C43 C73 1.538(5) . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.369(5) . ?
C45 H45 0.9500 . ?
C47 C48 1.361(4) . ?
C47 C56 1.427(4) . ?
C48 C49 1.418(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.414(5) . ?
C49 C54 1.428(5) . ?
C50 C51 1.366(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.403(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.365(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.411(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.418(5) . ?
C55 C56 1.368(5) . ?
C55 H55 0.9500 . ?
C57 C58 1.390(5) . ?
C57 C62 1.396(4) . ?
C58 C59 1.388(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.405(4) . ?
C59 C77 1.537(5) . ?
C60 C61 1.401(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.371(5) . ?
C61 H61 0.9500 . ?
C63 C64 1.355(5) . ?
C63 C72 1.436(4) . ?
C64 C65 1.418(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.412(5) . ?
C65 C70 1.432(4) . ?
C66 C67 1.358(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.414(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.370(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.408(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.425(5) . ?
C71 C72 1.370(5) . ?
C73 C75 1.531(5) . ?
C73 C76 1.533(5) . ?
C73 C74 1.539(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C80 1.505(6) . ?
C77 C78 1.522(5) . ?
C77 C79 1.537(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.399(5) . ?
C81 C86 1.404(4) . ?
C82 C83 1.402(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(4) . ?
C83 C113 1.531(5) . ?
C84 C85 1.390(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.371(5) . ?
C85 H85 0.9500 . ?
C87 C88 1.354(5) . ?
C87 C96 1.427(4) . ?
C88 C89 1.418(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.415(5) . ?
C89 C94 1.427(5) . ?
C90 C91 1.378(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.413(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.357(6) . ?
C92 H92 0.9500 . ?
C93 C94 1.415(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.416(5) . ?
C95 C96 1.368(5) . ?
C95 H95 0.9500 . ?
C97 C98 1.394(5) . ?
C97 C102 1.398(4) . ?
C98 C99 1.391(5) . ?
C98 H98 0.9500 . ?
C99 C100 1.393(5) . ?
C99 C117 1.542(5) . ?
C100 C101 1.394(5) . ?
C100 H100 0.9500 . ?
C101 C102 1.368(5) . ?
C101 H101 0.9500 . ?
C103 C104 1.367(5) . ?
C103 C112 1.432(4) . ?
C104 C105 1.417(5) . ?
C104 H104 0.9500 . ?
C105 C106 1.400(5) . ?
C105 C110 1.429(5) . ?
C106 C107 1.356(6) . ?
C106 H106 0.9500 . ?
C107 C108 1.410(6) . ?
C107 H107 0.9500 . ?
C108 C109 1.374(6) . ?
C108 H108 0.9500 . ?
C109 C110 1.414(5) . ?
C109 H109 0.9500 . ?
C110 C111 1.419(5) . ?
C111 C112 1.377(5) . ?
C113 C114 1.523(5) . ?
C113 C116 1.525(6) . ?
C113 C115 1.539(5) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C117 C120 1.514(7) . ?
C117 C118 1.520(7) . ?
C117 C119 1.545(7) . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C119 H11O 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C122 1.388(5) . ?
C121 C126 1.396(4) . ?
C122 C123 1.394(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.397(5) . ?
C123 C153 1.537(5) . ?
C124 C125 1.382(5) . ?
C124 H124 0.9500 . ?
C125 C126 1.379(5) . ?
C125 H125 0.9500 . ?
C127 C128 1.360(5) . ?
C127 C136 1.430(4) . ?
C128 C129 1.415(5) . ?
C128 H128 0.9500 . ?
C129 C130 1.413(5) . ?
C129 C134 1.424(4) . ?
C130 C131 1.359(6) . ?
C130 H130 0.9500 . ?
C131 C132 1.410(5) . ?
C131 H131 0.9500 . ?
C132 C133 1.370(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.416(5) . ?
C133 H133 0.9500 . ?
C134 C135 1.413(5) . ?
C135 C136 1.366(5) . ?
C135 H135 0.9500 . ?
C137 C138 1.388(5) . ?
C137 C142 1.403(5) . ?
C138 C139 1.385(6) . ?
C138 H138 0.9500 . ?
C139 C140 1.394(6) . ?
C139 C157 1.543(6) . ?
C140 C141 1.393(6) . ?
C140 H140 0.9500 . ?
C141 C142 1.368(6) . ?
C141 H141 0.9500 . ?
C143 C144 1.359(5) . ?
C143 C152 1.443(4) . ?
C144 C145 1.412(5) . ?
C144 H144 0.9500 . ?
C145 C146 1.409(5) . ?
C145 C150 1.434(4) . ?
C146 C147 1.363(5) . ?
C146 H146 0.9500 . ?
C147 C148 1.412(5) . ?
C147 H147 0.9500 . ?
C148 C149 1.380(5) . ?
C148 H148 0.9500 . ?
C149 C150 1.408(5) . ?
C149 H149 0.9500 . ?
C150 C151 1.420(5) . ?
C151 C152 1.365(5) . ?
C153 C156 1.523(6) . ?
C153 C154 1.527(5) . ?
C153 C155 1.546(6) . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C155 H15F 0.9800 . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C157 C159 1.481(8) . ?
C157 C158 1.534(7) . ?
C157 C160 1.554(8) . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 H15M 0.9800 . ?
C159 H15N 0.9800 . ?
C159 H15O 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.514(8) . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C162 C163 1.526(7) . ?
C162 H16M 0.9900 . ?
C162 H16N 0.9900 . ?
C163 C164 1.522(7) . ?
C163 H16O 0.9900 . ?
C163 H16P 0.9900 . ?
C164 C165 1.521(7) . ?
C164 H16Q 0.9900 . ?
C164 H16R 0.9900 . ?
C165 C166 1.453(9) . ?
C165 H16S 0.9900 . ?
C165 H16T 0.9900 . ?
C166 H16G 0.9800 . ?
C166 H16H 0.9800 . ?
C166 H16I 0.9800 . ?
C167 C168 1.486(9) . ?
C167 H16J 0.9800 . ?
C167 H16K 0.9800 . ?
C167 H16L 0.9800 . ?
C168 C169 1.517(8) . ?
C168 H16U 0.9900 . ?
C168 H16V 0.9900 . ?
C169 C170 1.520(8) . ?
C169 H16W 0.9900 . ?
C169 H16X 0.9900 . ?
C170 C171 1.492(8) . ?
C170 H17D 0.9900 . ?
C170 H17E 0.9900 . ?
C171 C172 1.541(10) . ?
C171 H17F 0.9900 . ?
C171 H17G 0.9900 . ?
C172 H17A 0.9800 . ?
C172 H17B 0.9800 . ?
C172 H17C 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
C7 O1 C6 116.5(2) . . ?
C23 O2 C22 118.8(2) . . ?
C47 O3 C46 118.5(2) . . ?
C63 O4 C62 118.0(2) . . ?
C87 O5 C86 116.3(3) . . ?
C103 O6 C102 118.7(2) . . ?
C127 O7 C126 117.9(2) . . ?
C143 O8 C142 119.3(3) . . ?
C1 N1 C16 119.2(2) . . ?
C1 N1 C31 120.1(3) . . ?
C16 N1 C31 118.7(2) . . ?
C32 N2 C17 120.8(3) . . ?
C32 N2 H2 119.6 . . ?
C17 N2 H2 119.6 . . ?
C56 N3 C41 119.8(2) . . ?
C56 N3 C71 117.3(3) . . ?
C41 N3 C71 123.0(3) . . ?
C72 N4 C57 120.1(3) . . ?
C72 N4 H4A 119.9 . . ?
C57 N4 H4A 119.9 . . ?
C96 N5 C81 118.1(3) . . ?
C96 N5 C111 118.0(3) . . ?
C81 N5 C111 122.2(3) . . ?
C112 N6 C97 121.0(3) . . ?
C112 N6 H6 119.5 . . ?
C97 N6 H6 119.5 . . ?
C136 N7 C121 119.6(3) . . ?
C136 N7 C151 119.6(3) . . ?
C121 N7 C151 120.7(3) . . ?
C152 N8 C137 121.6(3) . . ?
C152 N8 H8A 119.2 . . ?
C137 N8 H8A 119.2 . . ?
C2 C1 C6 118.1(3) . . ?
C2 C1 N1 123.3(3) . . ?
C6 C1 N1 118.6(3) . . ?
C1 C2 C3 122.3(3) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C33 122.0(3) . . ?
C4 C3 C33 120.2(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 O1 118.3(3) . . ?
C5 C6 C1 120.8(3) . . ?
O1 C6 C1 120.8(3) . . ?
C8 C7 O1 118.2(3) . . ?
C8 C7 C16 121.6(3) . . ?
O1 C7 C16 120.1(3) . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 122.5(3) . . ?
C10 C9 C14 118.8(3) . . ?
C8 C9 C14 118.8(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 C9 119.2(3) . . ?
C13 C14 C9 118.9(3) . . ?
C16 C15 C14 121.4(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 N1 123.6(3) . . ?
C15 C16 C7 118.5(3) . . ?
N1 C16 C7 117.9(3) . . ?
N2 C17 C22 119.0(3) . . ?
N2 C17 C18 121.9(3) . . ?
C22 C17 C18 119.1(3) . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 117.5(3) . . ?
C18 C19 C37 122.4(3) . . ?
C20 C19 C37 120.0(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 120.2(3) . . ?
C21 C22 O2 118.3(3) . . ?
C17 C22 O2 121.5(3) . . ?
C24 C23 O2 118.4(3) . . ?
C24 C23 C32 121.0(3) . . ?
O2 C23 C32 120.6(3) . . ?
C23 C24 C25 121.1(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 122.2(3) . . ?
C26 C25 C30 118.7(3) . . ?
C24 C25 C30 119.1(3) . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 119.2(3) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C31 123.3(3) . . ?
C29 C30 C25 118.6(3) . . ?
C31 C30 C25 118.1(3) . . ?
C32 C31 C30 121.8(3) . . ?
C32 C31 N1 117.5(3) . . ?
C30 C31 N1 120.7(3) . . ?
N2 C32 C31 122.2(3) . . ?
N2 C32 C23 119.0(3) . . ?
C31 C32 C23 118.9(3) . . ?
C35 C33 C34 107.1(3) . . ?
C35 C33 C3 110.8(3) . . ?
C34 C33 C3 112.1(3) . . ?
C35 C33 C36 109.8(3) . . ?
C34 C33 C36 109.3(3) . . ?
C3 C33 C36 107.8(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C37 C40 111.3(3) . . ?
C19 C37 C39 109.8(3) . . ?
C40 C37 C39 108.2(3) . . ?
C19 C37 C38 110.0(3) . . ?
C40 C37 C38 108.5(3) . . ?
C39 C37 C38 108.9(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 117.6(3) . . ?
C46 C41 N3 118.9(3) . . ?
C42 C41 N3 123.5(3) . . ?
C41 C42 C43 121.8(3) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C44 C43 C42 118.1(3) . . ?
C44 C43 C73 120.1(3) . . ?
C42 C43 C73 121.7(3) . . ?
C43 C44 C45 120.9(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 O3 116.2(3) . . ?
C45 C46 C41 121.4(3) . . ?
O3 C46 C41 122.4(3) . . ?
C48 C47 O3 117.0(3) . . ?
C48 C47 C56 121.9(3) . . ?
O3 C47 C56 121.0(3) . . ?
C47 C48 C49 120.7(3) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 123.1(3) . . ?
C50 C49 C54 118.5(3) . . ?
C48 C49 C54 118.4(3) . . ?
C51 C50 C49 121.2(3) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C50 C51 C52 120.0(3) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.6(4) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 121.0(4) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C55 122.5(3) . . ?
C53 C54 C49 118.7(3) . . ?
C55 C54 C49 118.8(3) . . ?
C56 C55 C54 122.4(3) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C55 C56 N3 123.1(3) . . ?
C55 C56 C47 117.9(3) . . ?
N3 C56 C47 119.0(3) . . ?
C58 C57 N4 121.1(3) . . ?
C58 C57 C62 119.3(3) . . ?
N4 C57 C62 119.6(3) . . ?
C59 C58 C57 121.6(3) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C58 C59 C60 118.1(3) . . ?
C58 C59 C77 121.1(3) . . ?
C60 C59 C77 120.8(3) . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 O4 118.3(3) . . ?
C61 C62 C57 120.4(3) . . ?
O4 C62 C57 121.3(3) . . ?
C64 C63 O4 118.6(3) . . ?
C64 C63 C72 120.5(3) . . ?
O4 C63 C72 120.8(3) . . ?
C63 C64 C65 121.4(3) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C66 C65 C64 122.9(3) . . ?
C66 C65 C70 118.4(3) . . ?
C64 C65 C70 118.7(3) . . ?
C67 C66 C65 121.5(3) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C68 120.3(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C69 C68 C67 119.9(4) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 121.3(3) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 H69 119.4 . . ?
C69 C70 C71 122.5(3) . . ?
C69 C70 C65 118.7(3) . . ?
C71 C70 C65 118.7(3) . . ?
C72 C71 C70 121.2(3) . . ?
C72 C71 N3 117.9(3) . . ?
C70 C71 N3 120.6(3) . . ?
C71 C72 N4 122.1(3) . . ?
C71 C72 C63 119.5(3) . . ?
N4 C72 C63 118.4(3) . . ?
C75 C73 C76 108.4(3) . . ?
C75 C73 C43 111.8(3) . . ?
C76 C73 C43 111.6(3) . . ?
C75 C73 C74 108.2(3) . . ?
C76 C73 C74 108.8(3) . . ?
C43 C73 C74 108.0(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C80 C77 C78 109.0(3) . . ?
C80 C77 C59 111.4(3) . . ?
C78 C77 C59 112.1(3) . . ?
C80 C77 C79 109.6(4) . . ?
C78 C77 C79 107.0(4) . . ?
C59 C77 C79 107.7(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 117.9(3) . . ?
C82 C81 N5 124.3(3) . . ?
C86 C81 N5 117.7(3) . . ?
C81 C82 C83 121.4(3) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C84 C83 C82 118.5(3) . . ?
C84 C83 C113 121.4(3) . . ?
C82 C83 C113 120.1(3) . . ?
C83 C84 C85 120.9(3) . . ?
C83 C84 H84 119.5 . . ?
C85 C84 H84 119.5 . . ?
C86 C85 C84 120.0(3) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 O5 118.5(3) . . ?
C85 C86 C81 121.2(3) . . ?
O5 C86 C81 120.3(3) . . ?
C88 C87 O5 118.2(3) . . ?
C88 C87 C96 122.3(3) . . ?
O5 C87 C96 119.2(3) . . ?
C87 C88 C89 120.2(3) . . ?
C87 C88 H88 119.9 . . ?
C89 C88 H88 119.9 . . ?
C90 C89 C88 122.5(3) . . ?
C90 C89 C94 119.0(4) . . ?
C88 C89 C94 118.6(3) . . ?
C91 C90 C89 120.9(4) . . ?
C91 C90 H90 119.6 . . ?
C89 C90 H90 119.6 . . ?
C90 C91 C92 119.6(4) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 H91 120.2 . . ?
C93 C92 C91 120.8(4) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C92 C93 C94 121.3(4) . . ?
C92 C93 H93 119.4 . . ?
C94 C93 H93 119.4 . . ?
C93 C94 C95 122.3(3) . . ?
C93 C94 C89 118.5(3) . . ?
C95 C94 C89 119.2(3) . . ?
C96 C95 C94 121.7(3) . . ?
C96 C95 H95 119.2 . . ?
C94 C95 H95 119.2 . . ?
C95 C96 N5 124.1(3) . . ?
C95 C96 C87 118.1(3) . . ?
N5 C96 C87 117.8(3) . . ?
N6 C97 C98 122.2(3) . . ?
N6 C97 C102 119.7(3) . . ?
C98 C97 C102 118.1(3) . . ?
C99 C98 C97 121.8(3) . . ?
C99 C98 H98 119.1 . . ?
C97 C98 H98 119.1 . . ?
C98 C99 C100 118.4(3) . . ?
C98 C99 C117 119.2(3) . . ?
C100 C99 C117 122.5(3) . . ?
C99 C100 C101 120.5(3) . . ?
C99 C100 H100 119.8 . . ?
C101 C100 H100 119.8 . . ?
C102 C101 C100 120.1(3) . . ?
C102 C101 H101 119.9 . . ?
C100 C101 H101 119.9 . . ?
C101 C102 O6 118.1(3) . . ?
C101 C102 C97 121.1(3) . . ?
O6 C102 C97 120.8(3) . . ?
C104 C103 O6 117.7(3) . . ?
C104 C103 C112 120.7(3) . . ?
O6 C103 C112 121.6(3) . . ?
C103 C104 C105 121.0(3) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C106 C105 C104 121.7(3) . . ?
C106 C105 C110 119.2(3) . . ?
C104 C105 C110 119.1(3) . . ?
C107 C106 C105 121.2(3) . . ?
C107 C106 H106 119.4 . . ?
C105 C106 H106 119.4 . . ?
C106 C107 C108 120.6(4) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C109 C108 C107 119.8(4) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C108 C109 C110 120.9(3) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C109 C110 C111 123.2(3) . . ?
C109 C110 C105 118.4(3) . . ?
C111 C110 C105 118.5(3) . . ?
C112 C111 C110 121.8(3) . . ?
C112 C111 N5 116.6(3) . . ?
C110 C111 N5 121.4(3) . . ?
C111 C112 N6 123.0(3) . . ?
C111 C112 C103 118.9(3) . . ?
N6 C112 C103 118.1(3) . . ?
C114 C113 C116 109.5(3) . . ?
C114 C113 C83 109.8(3) . . ?
C116 C113 C83 108.9(3) . . ?
C114 C113 C115 107.7(3) . . ?
C116 C113 C115 109.4(3) . . ?
C83 C113 C115 111.5(3) . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 C116 H11G 109.5 . . ?
C113 C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C113 C116 H11I 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C120 C117 C118 110.6(4) . . ?
C120 C117 C99 110.4(3) . . ?
C118 C117 C99 111.6(4) . . ?
C120 C117 C119 108.6(4) . . ?
C118 C117 C119 107.8(4) . . ?
C99 C117 C119 107.8(4) . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C117 C119 H11M 109.5 . . ?
C117 C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C117 C119 H11O 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C122 C121 C126 118.1(3) . . ?
C122 C121 N7 122.6(3) . . ?
C126 C121 N7 119.3(3) . . ?
C121 C122 C123 122.5(3) . . ?
C121 C122 H122 118.7 . . ?
C123 C122 H122 118.7 . . ?
C122 C123 C124 117.5(3) . . ?
C122 C123 C153 120.0(3) . . ?
C124 C123 C153 122.5(3) . . ?
C125 C124 C123 121.0(3) . . ?
C125 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
C126 C125 C124 120.3(3) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 O7 116.8(3) . . ?
C125 C126 C121 120.7(3) . . ?
O7 C126 C121 122.5(3) . . ?
C128 C127 O7 117.0(3) . . ?
C128 C127 C136 121.2(3) . . ?
O7 C127 C136 121.7(3) . . ?
C127 C128 C129 120.7(3) . . ?
C127 C128 H128 119.6 . . ?
C129 C128 H128 119.6 . . ?
C130 C129 C128 122.6(3) . . ?
C130 C129 C134 118.9(3) . . ?
C128 C129 C134 118.5(3) . . ?
C131 C130 C129 121.0(3) . . ?
C131 C130 H130 119.5 . . ?
C129 C130 H130 119.5 . . ?
C130 C131 C132 120.5(4) . . ?
C130 C131 H131 119.7 . . ?
C132 C131 H131 119.7 . . ?
C133 C132 C131 120.0(3) . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C133 C134 120.9(3) . . ?
C132 C133 H133 119.5 . . ?
C134 C133 H133 119.5 . . ?
C135 C134 C133 122.3(3) . . ?
C135 C134 C129 119.1(3) . . ?
C133 C134 C129 118.6(3) . . ?
C136 C135 C134 121.7(3) . . ?
C136 C135 H135 119.2 . . ?
C134 C135 H135 119.1 . . ?
C135 C136 N7 122.6(3) . . ?
C135 C136 C127 118.5(3) . . ?
N7 C136 C127 118.8(3) . . ?
C138 C137 N8 122.3(3) . . ?
C138 C137 C142 118.4(3) . . ?
N8 C137 C142 119.3(3) . . ?
C139 C138 C137 122.2(3) . . ?
C139 C138 H138 118.9 . . ?
C137 C138 H138 118.9 . . ?
C138 C139 C140 118.0(4) . . ?
C138 C139 C157 119.5(4) . . ?
C140 C139 C157 122.3(4) . . ?
C141 C140 C139 120.6(4) . . ?
C141 C140 H140 119.7 . . ?
C139 C140 H140 119.7 . . ?
C142 C141 C140 120.4(4) . . ?
C142 C141 H141 119.8 . . ?
C140 C141 H141 119.8 . . ?
C141 C142 O8 119.1(3) . . ?
C141 C142 C137 120.3(4) . . ?
O8 C142 C137 120.6(3) . . ?
C144 C143 O8 119.0(3) . . ?
C144 C143 C152 120.0(3) . . ?
O8 C143 C152 120.9(3) . . ?
C143 C144 C145 121.4(3) . . ?
C143 C144 H144 119.3 . . ?
C145 C144 H144 119.3 . . ?
C146 C145 C144 122.4(3) . . ?
C146 C145 C150 118.4(3) . . ?
C144 C145 C150 119.2(3) . . ?
C147 C146 C145 121.6(3) . . ?
C147 C146 H146 119.2 . . ?
C145 C146 H146 119.2 . . ?
C146 C147 C148 120.2(3) . . ?
C146 C147 H147 119.9 . . ?
C148 C147 H147 119.9 . . ?
C149 C148 C147 120.0(4) . . ?
C149 C148 H148 120.0 . . ?
C147 C148 H148 120.0 . . ?
C148 C149 C150 120.8(3) . . ?
C148 C149 H149 119.6 . . ?
C150 C149 H149 119.6 . . ?
C149 C150 C151 122.9(3) . . ?
C149 C150 C145 119.1(3) . . ?
C151 C150 C145 118.0(3) . . ?
C152 C151 C150 122.0(3) . . ?
C152 C151 N7 118.3(3) . . ?
C150 C151 N7 119.7(3) . . ?
C151 C152 N8 123.1(3) . . ?
C151 C152 C143 119.1(3) . . ?
N8 C152 C143 117.8(3) . . ?
C156 C153 C154 109.9(4) . . ?
C156 C153 C123 108.9(3) . . ?
C154 C153 C123 112.1(3) . . ?
C156 C153 C155 108.9(3) . . ?
C154 C153 C155 106.6(4) . . ?
C123 C153 C155 110.4(3) . . ?
C153 C154 H15A 109.5 . . ?
C153 C154 H15B 109.5 . . ?
H15A C154 H15B 109.5 . . ?
C153 C154 H15C 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C153 C155 H15D 109.5 . . ?
C153 C155 H15E 109.5 . . ?
H15D C155 H15E 109.5 . . ?
C153 C155 H15F 109.5 . . ?
H15D C155 H15F 109.5 . . ?
H15E C155 H15F 109.5 . . ?
C153 C156 H15G 109.5 . . ?
C153 C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
C153 C156 H15I 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
C159 C157 C158 112.6(5) . . ?
C159 C157 C139 112.8(4) . . ?
C158 C157 C139 109.7(4) . . ?
C159 C157 C160 106.0(5) . . ?
C158 C157 C160 106.1(4) . . ?
C139 C157 C160 109.2(4) . . ?
C157 C158 H15J 109.5 . . ?
C157 C158 H15K 109.5 . . ?
H15J C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
C157 C159 H15M 109.5 . . ?
C157 C159 H15N 109.5 . . ?
H15M C159 H15N 109.5 . . ?
C157 C159 H15O 109.5 . . ?
H15M C159 H15O 109.5 . . ?
H15N C159 H15O 109.5 . . ?
C157 C160 H16A 109.5 . . ?
C157 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C157 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C162 C161 H16D 109.5 . . ?
C162 C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
C162 C161 H16F 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C161 C162 C163 113.2(4) . . ?
C161 C162 H16M 108.9 . . ?
C163 C162 H16M 108.9 . . ?
C161 C162 H16N 108.9 . . ?
C163 C162 H16N 108.9 . . ?
H16M C162 H16N 107.8 . . ?
C164 C163 C162 115.3(4) . . ?
C164 C163 H16O 108.4 . . ?
C162 C163 H16O 108.4 . . ?
C164 C163 H16P 108.4 . . ?
C162 C163 H16P 108.4 . . ?
H16O C163 H16P 107.5 . . ?
C165 C164 C163 113.2(4) . . ?
C165 C164 H16Q 108.9 . . ?
C163 C164 H16Q 108.9 . . ?
C165 C164 H16R 108.9 . . ?
C163 C164 H16R 108.9 . . ?
H16Q C164 H16R 107.7 . . ?
C166 C165 C164 112.2(5) . . ?
C166 C165 H16S 109.2 . . ?
C164 C165 H16S 109.2 . . ?
C166 C165 H16T 109.2 . . ?
C164 C165 H16T 109.2 . . ?
H16S C165 H16T 107.9 . . ?
C165 C166 H16G 109.5 . . ?
C165 C166 H16H 109.5 . . ?
H16G C166 H16H 109.5 . . ?
C165 C166 H16I 109.5 . . ?
H16G C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
C168 C167 H16J 109.5 . . ?
C168 C167 H16K 109.5 . . ?
H16J C167 H16K 109.5 . . ?
C168 C167 H16L 109.5 . . ?
H16J C167 H16L 109.5 . . ?
H16K C167 H16L 109.5 . . ?
C167 C168 C169 114.5(5) . . ?
C167 C168 H16U 108.6 . . ?
C169 C168 H16U 108.6 . . ?
C167 C168 H16V 108.6 . . ?
C169 C168 H16V 108.6 . . ?
H16U C168 H16V 107.6 . . ?
C168 C169 C170 114.8(5) . . ?
C168 C169 H16W 108.6 . . ?
C170 C169 H16W 108.6 . . ?
C168 C169 H16X 108.6 . . ?
C170 C169 H16X 108.6 . . ?
H16W C169 H16X 107.5 . . ?
C171 C170 C169 116.5(5) . . ?
C171 C170 H17D 108.2 . . ?
C169 C170 H17D 108.2 . . ?
C171 C170 H17E 108.2 . . ?
C169 C170 H17E 108.2 . . ?
H17D C170 H17E 107.3 . . ?
C170 C171 C172 112.5(6) . . ?
C170 C171 H17F 109.1 . . ?
C172 C171 H17F 109.1 . . ?
C170 C171 H17G 109.1 . . ?
C172 C171 H17G 109.1 . . ?
H17F C171 H17G 107.8 . . ?
C171 C172 H17A 109.5 . . ?
C171 C172 H17B 109.5 . . ?
H17A C172 H17B 109.5 . . ?
C171 C172 H17C 109.5 . . ?
H17A C172 H17C 109.5 . . ?
H17B C172 H17C 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
C16 N1 C1 C2 163.0(3) . . . . ?
C31 N1 C1 C2 -0.5(5) . . . . ?
C16 N1 C1 C6 -17.7(4) . . . . ?
C31 N1 C1 C6 178.8(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
N1 C1 C2 C3 179.9(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C33 -177.8(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C33 C3 C4 C5 177.3(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 O1 -177.1(3) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C7 O1 C6 C5 -158.8(3) . . . . ?
C7 O1 C6 C1 23.8(4) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
N1 C1 C6 C5 179.9(3) . . . . ?
C2 C1 C6 O1 176.5(3) . . . . ?
N1 C1 C6 O1 -2.8(5) . . . . ?
C6 O1 C7 C8 159.3(3) . . . . ?
C6 O1 C7 C16 -24.9(4) . . . . ?
O1 C7 C8 C9 173.4(3) . . . . ?
C16 C7 C8 C9 -2.4(5) . . . . ?
C7 C8 C9 C10 -178.1(3) . . . . ?
C7 C8 C9 C14 0.3(5) . . . . ?
C8 C9 C10 C11 178.2(3) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C13 0.2(6) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 179.9(3) . . . . ?
C12 C13 C14 C9 0.3(5) . . . . ?
C10 C9 C14 C15 -179.5(3) . . . . ?
C8 C9 C14 C15 2.0(5) . . . . ?
C10 C9 C14 C13 0.0(5) . . . . ?
C8 C9 C14 C13 -178.5(3) . . . . ?
C13 C14 C15 C16 178.2(3) . . . . ?
C9 C14 C15 C16 -2.2(5) . . . . ?
C14 C15 C16 N1 -178.5(3) . . . . ?
C14 C15 C16 C7 0.2(5) . . . . ?
C1 N1 C16 C15 -164.9(3) . . . . ?
C31 N1 C16 C15 -1.1(5) . . . . ?
C1 N1 C16 C7 16.4(4) . . . . ?
C31 N1 C16 C7 -179.8(3) . . . . ?
C8 C7 C16 C15 2.2(5) . . . . ?
O1 C7 C16 C15 -173.6(3) . . . . ?
C8 C7 C16 N1 -179.1(3) . . . . ?
O1 C7 C16 N1 5.2(4) . . . . ?
C32 N2 C17 C22 4.2(5) . . . . ?
C32 N2 C17 C18 -176.0(3) . . . . ?
N2 C17 C18 C19 -179.2(3) . . . . ?
C22 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C17 C18 C19 C37 178.2(3) . . . . ?
C18 C19 C20 C21 1.6(5) . . . . ?
C37 C19 C20 C21 -178.1(3) . . . . ?
C19 C20 C21 C22 -0.7(5) . . . . ?
C20 C21 C22 C17 -0.3(5) . . . . ?
C20 C21 C22 O2 178.8(3) . . . . ?
N2 C17 C22 C21 -179.9(3) . . . . ?
C18 C17 C22 C21 0.4(5) . . . . ?
N2 C17 C22 O2 1.0(5) . . . . ?
C18 C17 C22 O2 -178.7(3) . . . . ?
C23 O2 C22 C21 175.2(3) . . . . ?
C23 O2 C22 C17 -5.8(4) . . . . ?
C22 O2 C23 C24 -176.9(3) . . . . ?
C22 O2 C23 C32 5.3(4) . . . . ?
O2 C23 C24 C25 -178.7(3) . . . . ?
C32 C23 C24 C25 -0.9(5) . . . . ?
C23 C24 C25 C26 178.5(3) . . . . ?
C23 C24 C25 C30 0.1(5) . . . . ?
C24 C25 C26 C27 -179.8(3) . . . . ?
C30 C25 C26 C27 -1.4(5) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C27 C28 C29 0.4(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C31 179.6(3) . . . . ?
C28 C29 C30 C25 -0.1(5) . . . . ?
C26 C25 C30 C29 1.1(4) . . . . ?
C24 C25 C30 C29 179.5(3) . . . . ?
C26 C25 C30 C31 -178.6(3) . . . . ?
C24 C25 C30 C31 -0.2(4) . . . . ?
C29 C30 C31 C32 -178.6(3) . . . . ?
C25 C30 C31 C32 1.1(5) . . . . ?
C29 C30 C31 N1 -1.5(5) . . . . ?
C25 C30 C31 N1 178.2(3) . . . . ?
C1 N1 C31 C32 -107.2(4) . . . . ?
C16 N1 C31 C32 89.2(4) . . . . ?
C1 N1 C31 C30 75.6(4) . . . . ?
C16 N1 C31 C30 -88.0(4) . . . . ?
C17 N2 C32 C31 175.6(3) . . . . ?
C17 N2 C32 C23 -4.6(5) . . . . ?
C30 C31 C32 N2 177.8(3) . . . . ?
N1 C31 C32 N2 0.6(5) . . . . ?
C30 C31 C32 C23 -1.9(5) . . . . ?
N1 C31 C32 C23 -179.1(3) . . . . ?
C24 C23 C32 N2 -178.0(3) . . . . ?
O2 C23 C32 N2 -0.2(5) . . . . ?
C24 C23 C32 C31 1.8(5) . . . . ?
O2 C23 C32 C31 179.5(3) . . . . ?
C2 C3 C33 C35 -131.5(3) . . . . ?
C4 C3 C33 C35 50.7(4) . . . . ?
C2 C3 C33 C34 -12.0(5) . . . . ?
C4 C3 C33 C34 170.3(3) . . . . ?
C2 C3 C33 C36 108.4(4) . . . . ?
C4 C3 C33 C36 -69.4(4) . . . . ?
C18 C19 C37 C40 0.7(5) . . . . ?
C20 C19 C37 C40 -179.6(3) . . . . ?
C18 C19 C37 C39 -119.1(4) . . . . ?
C20 C19 C37 C39 60.5(4) . . . . ?
C18 C19 C37 C38 121.0(4) . . . . ?
C20 C19 C37 C38 -59.3(4) . . . . ?
C56 N3 C41 C46 -1.5(4) . . . . ?
C71 N3 C41 C46 178.1(3) . . . . ?
C56 N3 C41 C42 178.5(3) . . . . ?
C71 N3 C41 C42 -1.9(5) . . . . ?
C46 C41 C42 C43 -0.2(5) . . . . ?
N3 C41 C42 C43 179.8(3) . . . . ?
C41 C42 C43 C44 1.3(5) . . . . ?
C41 C42 C43 C73 -175.6(3) . . . . ?
C42 C43 C44 C45 -1.3(6) . . . . ?
C73 C43 C44 C45 175.7(4) . . . . ?
C43 C44 C45 C46 0.2(6) . . . . ?
C44 C45 C46 O3 -177.8(3) . . . . ?
C44 C45 C46 C41 1.0(6) . . . . ?
C47 O3 C46 C45 -175.1(3) . . . . ?
C47 O3 C46 C41 6.1(5) . . . . ?
C42 C41 C46 C45 -0.9(5) . . . . ?
N3 C41 C46 C45 179.1(3) . . . . ?
C42 C41 C46 O3 177.8(3) . . . . ?
N3 C41 C46 O3 -2.2(5) . . . . ?
C46 O3 C47 C48 176.5(3) . . . . ?
C46 O3 C47 C56 -6.4(5) . . . . ?
O3 C47 C48 C49 177.4(3) . . . . ?
C56 C47 C48 C49 0.3(5) . . . . ?
C47 C48 C49 C50 -179.2(3) . . . . ?
C47 C48 C49 C54 -0.4(5) . . . . ?
C48 C49 C50 C51 -179.6(4) . . . . ?
C54 C49 C50 C51 1.6(6) . . . . ?
C49 C50 C51 C52 -1.2(6) . . . . ?
C50 C51 C52 C53 0.2(7) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C52 C53 C54 C55 -179.9(4) . . . . ?
C52 C53 C54 C49 0.1(6) . . . . ?
C50 C49 C54 C53 -1.0(5) . . . . ?
C48 C49 C54 C53 -179.9(4) . . . . ?
C50 C49 C54 C55 179.0(3) . . . . ?
C48 C49 C54 C55 0.1(5) . . . . ?
C53 C54 C55 C56 -179.8(4) . . . . ?
C49 C54 C55 C56 0.2(5) . . . . ?
C54 C55 C56 N3 180.0(3) . . . . ?
C54 C55 C56 C47 -0.3(5) . . . . ?
C41 N3 C56 C55 -179.1(3) . . . . ?
C71 N3 C56 C55 1.3(5) . . . . ?
C41 N3 C56 C47 1.2(4) . . . . ?
C71 N3 C56 C47 -178.4(3) . . . . ?
C48 C47 C56 C55 0.0(5) . . . . ?
O3 C47 C56 C55 -176.9(3) . . . . ?
C48 C47 C56 N3 179.8(3) . . . . ?
O3 C47 C56 N3 2.8(5) . . . . ?
C72 N4 C57 C58 170.1(3) . . . . ?
C72 N4 C57 C62 -11.1(4) . . . . ?
N4 C57 C58 C59 177.9(3) . . . . ?
C62 C57 C58 C59 -0.9(5) . . . . ?
C57 C58 C59 C60 0.7(5) . . . . ?
C57 C58 C59 C77 -176.4(3) . . . . ?
C58 C59 C60 C61 0.1(5) . . . . ?
C77 C59 C60 C61 177.2(3) . . . . ?
C59 C60 C61 C62 -0.6(5) . . . . ?
C60 C61 C62 O4 -179.1(3) . . . . ?
C60 C61 C62 C57 0.4(5) . . . . ?
C63 O4 C62 C61 -170.2(3) . . . . ?
C63 O4 C62 C57 10.2(4) . . . . ?
C58 C57 C62 C61 0.3(5) . . . . ?
N4 C57 C62 C61 -178.5(3) . . . . ?
C58 C57 C62 O4 179.9(3) . . . . ?
N4 C57 C62 O4 1.0(5) . . . . ?
C62 O4 C63 C64 167.9(3) . . . . ?
C62 O4 C63 C72 -11.8(4) . . . . ?
O4 C63 C64 C65 178.9(3) . . . . ?
C72 C63 C64 C65 -1.4(5) . . . . ?
C63 C64 C65 C66 178.9(3) . . . . ?
C63 C64 C65 C70 -0.1(5) . . . . ?
C64 C65 C66 C67 -179.2(3) . . . . ?
C70 C65 C66 C67 -0.3(5) . . . . ?
C65 C66 C67 C68 -0.2(6) . . . . ?
C66 C67 C68 C69 0.8(6) . . . . ?
C67 C68 C69 C70 -0.9(5) . . . . ?
C68 C69 C70 C71 178.4(3) . . . . ?
C68 C69 C70 C65 0.4(5) . . . . ?
C66 C65 C70 C69 0.3(5) . . . . ?
C64 C65 C70 C69 179.2(3) . . . . ?
C66 C65 C70 C71 -177.9(3) . . . . ?
C64 C65 C70 C71 1.1(5) . . . . ?
C69 C70 C71 C72 -178.7(3) . . . . ?
C65 C70 C71 C72 -0.6(5) . . . . ?
C69 C70 C71 N3 -6.3(5) . . . . ?
C65 C70 C71 N3 171.8(3) . . . . ?
C56 N3 C71 C72 90.4(4) . . . . ?
C41 N3 C71 C72 -89.2(4) . . . . ?
C56 N3 C71 C70 -82.3(4) . . . . ?
C41 N3 C71 C70 98.1(4) . . . . ?
C70 C71 C72 N4 178.6(3) . . . . ?
N3 C71 C72 N4 6.0(5) . . . . ?
C70 C71 C72 C63 -0.8(5) . . . . ?
N3 C71 C72 C63 -173.4(3) . . . . ?
C57 N4 C72 C71 -169.9(3) . . . . ?
C57 N4 C72 C63 9.4(4) . . . . ?
C64 C63 C72 C71 1.8(5) . . . . ?
O4 C63 C72 C71 -178.5(3) . . . . ?
C64 C63 C72 N4 -177.6(3) . . . . ?
O4 C63 C72 N4 2.1(4) . . . . ?
C44 C43 C73 C75 20.5(5) . . . . ?
C42 C43 C73 C75 -162.6(3) . . . . ?
C44 C43 C73 C76 142.1(4) . . . . ?
C42 C43 C73 C76 -41.0(5) . . . . ?
C44 C43 C73 C74 -98.4(4) . . . . ?
C42 C43 C73 C74 78.5(4) . . . . ?
C58 C59 C77 C80 -134.3(4) . . . . ?
C60 C59 C77 C80 48.6(5) . . . . ?
C58 C59 C77 C78 -11.9(5) . . . . ?
C60 C59 C77 C78 171.1(3) . . . . ?
C58 C59 C77 C79 105.5(4) . . . . ?
C60 C59 C77 C79 -71.5(5) . . . . ?
C96 N5 C81 C82 158.3(3) . . . . ?
C111 N5 C81 C82 -6.5(5) . . . . ?
C96 N5 C81 C86 -22.9(5) . . . . ?
C111 N5 C81 C86 172.3(3) . . . . ?
C86 C81 C82 C83 2.2(5) . . . . ?
N5 C81 C82 C83 -179.0(3) . . . . ?
C81 C82 C83 C84 -1.9(5) . . . . ?
C81 C82 C83 C113 179.2(3) . . . . ?
C82 C83 C84 C85 0.6(5) . . . . ?
C113 C83 C84 C85 179.5(3) . . . . ?
C83 C84 C85 C86 0.3(6) . . . . ?
C84 C85 C86 O5 -177.9(3) . . . . ?
C84 C85 C86 C81 0.1(6) . . . . ?
C87 O5 C86 C85 -153.6(3) . . . . ?
C87 O5 C86 C81 28.4(5) . . . . ?
C82 C81 C86 C85 -1.3(5) . . . . ?
N5 C81 C86 C85 179.8(3) . . . . ?
C82 C81 C86 O5 176.6(3) . . . . ?
N5 C81 C86 O5 -2.3(5) . . . . ?
C86 O5 C87 C88 155.3(3) . . . . ?
C86 O5 C87 C96 -29.6(5) . . . . ?
O5 C87 C88 C89 174.2(3) . . . . ?
C96 C87 C88 C89 -0.7(6) . . . . ?
C87 C88 C89 C90 -179.8(4) . . . . ?
C87 C88 C89 C94 0.1(6) . . . . ?
C88 C89 C90 C91 -178.9(4) . . . . ?
C94 C89 C90 C91 1.3(6) . . . . ?
C89 C90 C91 C92 -1.2(7) . . . . ?
C90 C91 C92 C93 0.5(7) . . . . ?
C91 C92 C93 C94 0.0(7) . . . . ?
C92 C93 C94 C95 179.0(4) . . . . ?
C92 C93 C94 C89 0.1(6) . . . . ?
C90 C89 C94 C93 -0.7(5) . . . . ?
C88 C89 C94 C93 179.4(4) . . . . ?
C90 C89 C94 C95 -179.6(4) . . . . ?
C88 C89 C94 C95 0.5(5) . . . . ?
C93 C94 C95 C96 -179.4(3) . . . . ?
C89 C94 C95 C96 -0.6(5) . . . . ?
C94 C95 C96 N5 -179.2(3) . . . . ?
C94 C95 C96 C87 0.1(5) . . . . ?
C81 N5 C96 C95 -159.3(3) . . . . ?
C111 N5 C96 C95 6.2(5) . . . . ?
C81 N5 C96 C87 21.5(5) . . . . ?
C111 N5 C96 C87 -173.0(3) . . . . ?
C88 C87 C96 C95 0.6(5) . . . . ?
O5 C87 C96 C95 -174.3(3) . . . . ?
C88 C87 C96 N5 179.9(3) . . . . ?
O5 C87 C96 N5 5.0(5) . . . . ?
C112 N6 C97 C98 178.3(3) . . . . ?
C112 N6 C97 C102 -2.1(5) . . . . ?
N6 C97 C98 C99 -179.8(3) . . . . ?
C102 C97 C98 C99 0.5(5) . . . . ?
C97 C98 C99 C100 -0.8(5) . . . . ?
C97 C98 C99 C117 178.7(3) . . . . ?
C98 C99 C100 C101 0.6(5) . . . . ?
C117 C99 C100 C101 -178.9(3) . . . . ?
C99 C100 C101 C102 -0.1(5) . . . . ?
C100 C101 C102 O6 179.6(3) . . . . ?
C100 C101 C102 C97 -0.2(5) . . . . ?
C103 O6 C102 C101 -178.8(3) . . . . ?
C103 O6 C102 C97 1.0(4) . . . . ?
N6 C97 C102 C101 -179.7(3) . . . . ?
C98 C97 C102 C101 0.0(5) . . . . ?
N6 C97 C102 O6 0.5(5) . . . . ?
C98 C97 C102 O6 -179.8(3) . . . . ?
C102 O6 C103 C104 178.7(3) . . . . ?
C102 O6 C103 C112 -1.0(4) . . . . ?
O6 C103 C104 C105 179.5(3) . . . . ?
C112 C103 C104 C105 -0.8(5) . . . . ?
C103 C104 C105 C106 -179.0(4) . . . . ?
C103 C104 C105 C110 2.0(5) . . . . ?
C104 C105 C106 C107 -178.9(4) . . . . ?
C110 C105 C106 C107 0.0(7) . . . . ?
C105 C106 C107 C108 0.1(8) . . . . ?
C106 C107 C108 C109 0.2(8) . . . . ?
C107 C108 C109 C110 -0.7(7) . . . . ?
C108 C109 C110 C111 -179.0(4) . . . . ?
C108 C109 C110 C105 0.8(6) . . . . ?
C106 C105 C110 C109 -0.5(6) . . . . ?
C104 C105 C110 C109 178.5(3) . . . . ?
C106 C105 C110 C111 179.3(3) . . . . ?
C104 C105 C110 C111 -1.7(5) . . . . ?
C109 C110 C111 C112 180.0(3) . . . . ?
C105 C110 C111 C112 0.2(5) . . . . ?
C109 C110 C111 N5 -5.4(5) . . . . ?
C105 C110 C111 N5 174.9(3) . . . . ?
C96 N5 C111 C112 88.0(4) . . . . ?
C81 N5 C111 C112 -107.2(4) . . . . ?
C96 N5 C111 C110 -87.0(4) . . . . ?
C81 N5 C111 C110 77.9(4) . . . . ?
C110 C111 C112 N6 -179.6(3) . . . . ?
N5 C111 C112 N6 5.4(5) . . . . ?
C110 C111 C112 C103 1.0(5) . . . . ?
N5 C111 C112 C103 -173.9(3) . . . . ?
C97 N6 C112 C111 -177.4(3) . . . . ?
C97 N6 C112 C103 2.0(5) . . . . ?
C104 C103 C112 C111 -0.7(5) . . . . ?
O6 C103 C112 C111 179.0(3) . . . . ?
C104 C103 C112 N6 179.9(3) . . . . ?
O6 C103 C112 N6 -0.4(5) . . . . ?
C84 C83 C113 C114 133.4(4) . . . . ?
C82 C83 C113 C114 -47.7(5) . . . . ?
C84 C83 C113 C116 -106.7(4) . . . . ?
C82 C83 C113 C116 72.2(4) . . . . ?
C84 C83 C113 C115 14.2(5) . . . . ?
C82 C83 C113 C115 -167.0(3) . . . . ?
C98 C99 C117 C120 -49.0(5) . . . . ?
C100 C99 C117 C120 130.5(4) . . . . ?
C98 C99 C117 C118 -172.4(4) . . . . ?
C100 C99 C117 C118 7.1(6) . . . . ?
C98 C99 C117 C119 69.5(5) . . . . ?
C100 C99 C117 C119 -111.1(4) . . . . ?
C136 N7 C121 C122 179.8(3) . . . . ?
C151 N7 C121 C122 -3.0(5) . . . . ?
C136 N7 C121 C126 -2.2(5) . . . . ?
C151 N7 C121 C126 175.0(3) . . . . ?
C126 C121 C122 C123 -0.4(5) . . . . ?
N7 C121 C122 C123 177.7(3) . . . . ?
C121 C122 C123 C124 1.8(5) . . . . ?
C121 C122 C123 C153 -179.2(3) . . . . ?
C122 C123 C124 C125 -1.8(6) . . . . ?
C153 C123 C124 C125 179.2(4) . . . . ?
C123 C124 C125 C126 0.5(6) . . . . ?
C124 C125 C126 O7 -176.6(4) . . . . ?
C124 C125 C126 C121 1.0(6) . . . . ?
C127 O7 C126 C125 -178.6(3) . . . . ?
C127 O7 C126 C121 3.9(5) . . . . ?
C122 C121 C126 C125 -1.1(5) . . . . ?
N7 C121 C126 C125 -179.2(3) . . . . ?
C122 C121 C126 O7 176.4(3) . . . . ?
N7 C121 C126 O7 -1.8(5) . . . . ?
C126 O7 C127 C128 179.0(3) . . . . ?
C126 O7 C127 C136 -2.1(5) . . . . ?
O7 C127 C128 C129 177.5(3) . . . . ?
C136 C127 C128 C129 -1.4(6) . . . . ?
C127 C128 C129 C130 -176.9(4) . . . . ?
C127 C128 C129 C134 3.3(6) . . . . ?
C128 C129 C130 C131 -179.8(4) . . . . ?
C134 C129 C130 C131 0.0(7) . . . . ?
C129 C130 C131 C132 0.7(7) . . . . ?
C130 C131 C132 C133 -0.5(7) . . . . ?
C131 C132 C133 C134 -0.3(7) . . . . ?
C132 C133 C134 C135 -178.2(4) . . . . ?
C132 C133 C134 C129 0.9(6) . . . . ?
C130 C129 C134 C135 178.4(4) . . . . ?
C128 C129 C134 C135 -1.8(5) . . . . ?
C130 C129 C134 C133 -0.7(6) . . . . ?
C128 C129 C134 C133 179.1(4) . . . . ?
C133 C134 C135 C136 177.6(4) . . . . ?
C129 C134 C135 C136 -1.5(5) . . . . ?
C134 C135 C136 N7 -175.7(3) . . . . ?
C134 C135 C136 C127 3.3(5) . . . . ?
C121 N7 C136 C135 -177.2(3) . . . . ?
C151 N7 C136 C135 5.6(5) . . . . ?
C121 N7 C136 C127 3.8(5) . . . . ?
C151 N7 C136 C127 -173.4(3) . . . . ?
C128 C127 C136 C135 -1.9(5) . . . . ?
O7 C127 C136 C135 179.3(3) . . . . ?
C128 C127 C136 N7 177.2(3) . . . . ?
O7 C127 C136 N7 -1.7(5) . . . . ?
C152 N8 C137 C138 -179.1(4) . . . . ?
C152 N8 C137 C142 2.2(5) . . . . ?
N8 C137 C138 C139 178.7(4) . . . . ?
C142 C137 C138 C139 -2.6(6) . . . . ?
C137 C138 C139 C140 0.3(7) . . . . ?
C137 C138 C139 C157 176.3(4) . . . . ?
C138 C139 C140 C141 1.1(8) . . . . ?
C157 C139 C140 C141 -174.8(5) . . . . ?
C139 C140 C141 C142 0.0(8) . . . . ?
C140 C141 C142 O8 176.3(4) . . . . ?
C140 C141 C142 C137 -2.4(7) . . . . ?
C143 O8 C142 C141 177.3(4) . . . . ?
C143 O8 C142 C137 -4.0(6) . . . . ?
C138 C137 C142 C141 3.6(6) . . . . ?
N8 C137 C142 C141 -177.6(4) . . . . ?
C138 C137 C142 O8 -175.0(4) . . . . ?
N8 C137 C142 O8 3.8(6) . . . . ?
C142 O8 C143 C144 178.3(3) . . . . ?
C142 O8 C143 C152 -1.4(5) . . . . ?
O8 C143 C144 C145 178.8(3) . . . . ?
C152 C143 C144 C145 -1.5(5) . . . . ?
C143 C144 C145 C146 176.4(3) . . . . ?
C143 C144 C145 C150 -2.9(5) . . . . ?
C144 C145 C146 C147 -179.1(3) . . . . ?
C150 C145 C146 C147 0.2(5) . . . . ?
C145 C146 C147 C148 -1.4(5) . . . . ?
C146 C147 C148 C149 1.6(6) . . . . ?
C147 C148 C149 C150 -0.6(6) . . . . ?
C148 C149 C150 C151 176.0(3) . . . . ?
C148 C149 C150 C145 -0.6(5) . . . . ?
C146 C145 C150 C149 0.8(5) . . . . ?
C144 C145 C150 C149 -179.9(3) . . . . ?
C146 C145 C150 C151 -175.9(3) . . . . ?
C144 C145 C150 C151 3.3(4) . . . . ?
C149 C150 C151 C152 -176.0(3) . . . . ?
C145 C150 C151 C152 0.7(5) . . . . ?
C149 C150 C151 N7 2.3(5) . . . . ?
C145 C150 C151 N7 179.0(3) . . . . ?
C136 N7 C151 C152 91.6(4) . . . . ?
C121 N7 C151 C152 -85.6(4) . . . . ?
C136 N7 C151 C150 -86.7(4) . . . . ?
C121 N7 C151 C150 96.1(4) . . . . ?
C150 C151 C152 N8 173.1(3) . . . . ?
N7 C151 C152 N8 -5.3(5) . . . . ?
C150 C151 C152 C143 -5.0(5) . . . . ?
N7 C151 C152 C143 176.7(3) . . . . ?
C137 N8 C152 C151 174.6(3) . . . . ?
C137 N8 C152 C143 -7.3(5) . . . . ?
C144 C143 C152 C151 5.5(5) . . . . ?
O8 C143 C152 C151 -174.8(3) . . . . ?
C144 C143 C152 N8 -172.7(3) . . . . ?
O8 C143 C152 N8 7.0(5) . . . . ?
C122 C123 C153 C156 -79.0(4) . . . . ?
C124 C123 C153 C156 99.9(4) . . . . ?
C122 C123 C153 C154 159.1(4) . . . . ?
C124 C123 C153 C154 -21.9(6) . . . . ?
C122 C123 C153 C155 40.4(5) . . . . ?
C124 C123 C153 C155 -140.7(4) . . . . ?
C138 C139 C157 C159 171.9(5) . . . . ?
C140 C139 C157 C159 -12.2(8) . . . . ?
C138 C139 C157 C158 45.5(7) . . . . ?
C140 C139 C157 C158 -138.7(5) . . . . ?
C138 C139 C157 C160 -70.4(6) . . . . ?
C140 C139 C157 C160 105.4(6) . . . . ?
C161 C162 C163 C164 176.1(4) . . . . ?
C162 C163 C164 C165 -175.3(4) . . . . ?
C163 C164 C165 C166 -176.5(5) . . . . ?
C167 C168 C169 C170 -179.3(6) . . . . ?
C168 C169 C170 C171 -177.9(5) . . . . ?
C169 C170 C171 C172 -179.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H2 N1 . . . 2.780(4) 0.880 2.455 102.3 no
N4 H4A O1 . . . 3.050(3) 0.880 2.265 148.5 no
N4 H4A N3 . . . 2.778(4) 0.880 2.484 100.2 no
N6 H6 N5 . . . 2.780(4) 0.880 2.464 101.8 no
N8 H8A O5 . . . 2.912(3) 0.880 2.071 159.7 no
N8 H8A N7 . . . 2.801(4) 0.880 2.489 101.6 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
