# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_PILATUS119
_database_code_depnum_ccdc_archive 'CCDC 1570332'
_audit_update_record             
;
2017-08-23 deposited with the CCDC.
2017-11-11 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H39 N2 O4'
_chemical_formula_moiety         'C34 H39 N2 O4'
_chemical_formula_weight         539.69
_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_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.739(3)
_cell_length_b                   14.079(3)
_cell_length_c                   17.519(4)
_cell_angle_alpha                104.990(4)
_cell_angle_beta                 103.277(4)
_cell_angle_gamma                91.369(5)
_cell_volume                     2942.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3003
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    273
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156.00
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_T_max  0.984

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

_diffrn_ambient_temperature      273
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            54526
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         3.229
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             13493
_reflns_number_gt                8580
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1031
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13493
_refine_ls_number_parameters     721
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0488P)²+0.9200P] 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          0.001
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.26
_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 0.0033 0.0016
;
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 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.01976(11) 1.49848(9) 0.34414(8) 0.0288(3) Uani 1 2 d . . .
O2 O -0.46602(10) 1.63244(9) 0.10955(7) 0.0218(3) Uani 1 2 d . . .
O3 O 0.19562(10) 1.15355(8) 0.49970(7) 0.0222(3) Uani 1 2 d . . .
O4 O 0.31743(11) 1.28595(9) 0.56071(8) 0.0303(3) Uani 1 2 d . . .
O5 O -0.26320(10) 0.85641(9) 0.28052(7) 0.0216(3) Uani 1 2 d . . .
O6 O -0.55200(10) 1.18674(9) 0.13362(7) 0.0241(3) Uani 1 2 d . . .
O7 O 0.18644(10) 0.64221(9) 0.35106(8) 0.0243(3) Uani 1 2 d . . .
O8 O 0.31842(10) 0.68959(9) 0.29837(7) 0.0231(3) Uani 1 2 d . . .
N1 N -0.09754(12) 1.43046(10) 0.31817(9) 0.0213(3) Uani 1 2 d . . .
N2 N 0.65770(14) 0.87428(13) 0.64673(10) 0.0340(4) Uani 1 2 d . . .
N3 N -0.19863(11) 0.90358(10) 0.25389(9) 0.0184(3) Uani 1 2 d . . .
N4 N 0.58213(16) 0.28458(13) 0.46093(12) 0.0437(5) Uani 1 2 d . . .
C1 C -0.15283(15) 1.39067(13) 0.23093(11) 0.0235(4) Uani 1 2 d . . .
C2 C -0.20261(16) 1.28966(13) 0.23159(11) 0.0242(4) Uani 1 2 d . . .
C3 C -0.23000(16) 1.31152(14) 0.31497(11) 0.0273(4) Uani 1 2 d . . .
C4 C -0.13416(14) 1.38048(13) 0.37434(10) 0.0200(4) Uani 1 2 d . . .
C5 C -0.06908(16) 1.38244(15) 0.17993(12) 0.0313(5) Uani 1 2 d . . .
C6 C -0.16712(16) 1.45815(14) 0.44123(12) 0.0274(4) Uani 1 2 d . . .
C7 C -0.23854(14) 1.45809(13) 0.20436(11) 0.0207(4) Uani 1 2 d . . .
C8 C -0.30348(15) 1.42839(13) 0.12507(11) 0.0246(4) Uani 1 2 d . . .
C9 C -0.37825(15) 1.48724(13) 0.09590(11) 0.0237(4) Uani 1 2 d . . .
C10 C -0.39169(14) 1.57830(13) 0.14581(10) 0.0185(4) Uani 1 2 d . . .
C11 C -0.33047(14) 1.60871(13) 0.22552(11) 0.0213(4) Uani 1 2 d . . .
C12 C -0.25358(15) 1.54868(13) 0.25388(11) 0.0228(4) Uani 1 2 d . . .
C13 C -0.04276(14) 1.32303(12) 0.40912(10) 0.0187(4) Uani 1 2 d . . .
C14 C 0.03846(15) 1.29263(14) 0.36960(11) 0.0242(4) Uani 1 2 d . . .
C15 C 0.11825(15) 1.23742(14) 0.39929(11) 0.0245(4) Uani 1 2 d . . .
C16 C 0.11807(14) 1.21470(12) 0.47087(11) 0.0193(4) Uani 1 2 d . . .
C17 C 0.04058(16) 1.24442(13) 0.51273(11) 0.0264(4) Uani 1 2 d . . .
C18 C -0.04002(16) 1.29801(13) 0.48128(11) 0.0250(4) Uani 1 2 d . . .
C19 C 0.29446(14) 1.19850(13) 0.54328(10) 0.0197(4) Uani 1 2 d . . .
C20 C 0.37034(14) 1.12552(12) 0.56621(10) 0.0176(4) Uani 1 2 d . . .
C21 C 0.33941(15) 1.02427(13) 0.54232(10) 0.0195(4) Uani 1 2 d . . .
C22 C 0.41289(15) 0.95943(13) 0.56382(10) 0.0210(4) Uani 1 2 d . . .
C23 C 0.51759(14) 0.99593(13) 0.60912(10) 0.0198(4) Uani 1 2 d . . .
C24 C 0.54848(15) 1.09706(14) 0.63355(11) 0.0229(4) Uani 1 2 d . . .
C25 C 0.47441(15) 1.16104(13) 0.61142(10) 0.0221(4) Uani 1 2 d . . .
C26 C 0.59578(15) 0.92792(14) 0.63008(11) 0.0237(4) Uani 1 2 d . . .
C27 C -0.50637(15) 1.71323(12) 0.16086(11) 0.0201(4) Uani 1 2 d . . .
C28 C -0.58114(15) 1.76111(13) 0.10421(11) 0.0235(4) Uani 1 2 d . . .
C29 C -0.63694(15) 1.84462(13) 0.14930(11) 0.0216(4) Uani 1 2 d . . .
C30 C -0.69563(15) 1.90394(13) 0.09380(11) 0.0229(4) Uani 1 2 d . . .
C31 C -0.76760(15) 1.97712(13) 0.13216(11) 0.0231(4) Uani 1 2 d . . .
C32 C -0.81697(15) 2.04122(13) 0.07776(11) 0.0213(4) Uani 1 2 d . . .
C33 C -0.89850(16) 2.10838(14) 0.10931(12) 0.0274(4) Uani 1 2 d . . .
C34 C -0.95210(17) 2.16449(15) 0.04957(13) 0.0328(5) Uani 1 2 d . . .
C35 C -0.22721(14) 0.91837(13) 0.17102(10) 0.0194(4) Uani 1 2 d . . .
C36 C -0.11676(15) 0.95997(14) 0.16642(11) 0.0242(4) Uani 1 2 d . . .
C37 C -0.05970(15) 1.01390(13) 0.25455(11) 0.0242(4) Uani 1 2 d . . .
C38 C -0.08967(14) 0.94688(12) 0.30429(10) 0.0184(4) Uani 1 2 d . . .
C39 C -0.26731(16) 0.81945(13) 0.10743(11) 0.0249(4) Uani 1 2 d . . .
C40 C -0.09806(15) 1.00337(13) 0.38950(11) 0.0240(4) Uani 1 2 d . . .
C41 C -0.31349(14) 0.99223(12) 0.16599(10) 0.0185(4) Uani 1 2 d . . .
C42 C -0.34720(15) 1.02070(13) 0.09408(11) 0.0231(4) Uani 1 2 d . . .
C43 C -0.42547(15) 1.08569(13) 0.08561(11) 0.0234(4) Uani 1 2 d . . .
C44 C -0.47323(14) 1.12478(12) 0.14934(10) 0.0187(4) Uani 1 2 d . . .
C45 C -0.44005(15) 1.09910(13) 0.22183(11) 0.0218(4) Uani 1 2 d . . .
C46 C -0.36112(14) 1.03303(13) 0.22945(11) 0.0213(4) Uani 1 2 d . . .
C47 C -0.01335(14) 0.86484(12) 0.31037(10) 0.0177(4) Uani 1 2 d . . .
C48 C 0.09377(15) 0.88928(13) 0.35520(11) 0.0230(4) Uani 1 2 d . . .
C49 C 0.16250(15) 0.81730(13) 0.36800(11) 0.0243(4) Uani 1 2 d . . .
C50 C 0.12350(15) 0.71879(13) 0.33373(11) 0.0208(4) Uani 1 2 d . . .
C51 C 0.01920(14) 0.69222(13) 0.28800(11) 0.0205(4) Uani 1 2 d . . .
C52 C -0.04938(15) 0.76509(12) 0.27656(10) 0.0196(4) Uani 1 2 d . . .
C53 C 0.28303(14) 0.63512(12) 0.33096(10) 0.0187(4) Uani 1 2 d . . .
C54 C 0.33999(14) 0.55208(12) 0.35492(10) 0.0186(4) Uani 1 2 d . . .
C55 C 0.44685(15) 0.54594(13) 0.34851(11) 0.0227(4) Uani 1 2 d . . .
C56 C 0.50668(15) 0.47525(13) 0.37454(11) 0.0250(4) Uani 1 2 d . . .
C57 C 0.45978(15) 0.40945(13) 0.40695(11) 0.0236(4) Uani 1 2 d . . .
C58 C 0.35214(16) 0.41326(13) 0.41187(11) 0.0253(4) Uani 1 2 d . . .
C59 C 0.29230(15) 0.48479(13) 0.38560(11) 0.0219(4) Uani 1 2 d . . .
C60 C 0.52613(17) 0.33855(14) 0.43703(12) 0.0301(5) Uani 1 2 d . . .
C61 C -0.58819(15) 1.24416(13) 0.20148(11) 0.0242(4) Uani 1 2 d . . .
C62 C -0.66267(15) 1.31573(13) 0.17103(12) 0.0246(4) Uani 1 2 d . . .
C63 C -0.60784(16) 1.38425(13) 0.13454(12) 0.0264(4) Uani 1 2 d . . .
C64 C -0.67277(15) 1.47017(13) 0.11887(12) 0.0269(4) Uani 1 2 d . . .
C65 C -0.78184(16) 1.44086(14) 0.05796(12) 0.0297(4) Uani 1 2 d . . .
C66 C -0.83697(16) 1.52886(14) 0.03529(12) 0.0283(4) Uani 1 2 d . . .
C67 C -0.86703(17) 1.60233(14) 0.10551(12) 0.0312(5) Uani 1 2 d . . .
C68 C -0.92369(18) 1.68741(15) 0.08043(14) 0.0371(5) Uani 1 2 d . . .
H1 H -0.26719 1.26703 0.18764 0.0290 Uiso 1 2 calc R . .
H2 H -0.15102 1.2402 0.22672 0.0290 Uiso 1 2 calc R . .
H3 H -0.29682 1.34338 0.31363 0.0328 Uiso 1 2 calc R . .
H4 H -0.2378 1.25111 0.33082 0.0328 Uiso 1 2 calc R . .
H5 H -0.10467 1.35664 0.12328 0.0375 Uiso 1 2 calc R . .
H6 H -0.0334 1.44656 0.18872 0.0375 Uiso 1 2 calc R . .
H7 H -0.01659 1.33894 0.1958 0.0375 Uiso 1 2 calc R . .
H8 H -0.19078 1.42665 0.47761 0.0329 Uiso 1 2 calc R . .
H9 H -0.10623 1.50506 0.47104 0.0329 Uiso 1 2 calc R . .
H10 H -0.22509 1.49159 0.41711 0.0329 Uiso 1 2 calc R . .
H11 H -0.29604 1.3674 0.09118 0.0295 Uiso 1 2 calc R . .
H12 H -0.42004 1.46614 0.04257 0.0284 Uiso 1 2 calc R . .
H13 H -0.3404 1.66851 0.25987 0.0256 Uiso 1 2 calc R . .
H14 H -0.21152 1.56985 0.30712 0.0273 Uiso 1 2 calc R . .
H15 H 0.03918 1.30986 0.32193 0.0290 Uiso 1 2 calc R . .
H16 H 0.17094 1.21612 0.37133 0.0294 Uiso 1 2 calc R . .
H17 H 0.04212 1.22887 0.56141 0.0316 Uiso 1 2 calc R . .
H18 H -0.09337 1.31765 0.50898 0.0300 Uiso 1 2 calc R . .
H19 H 0.26944 1.00055 0.51198 0.0234 Uiso 1 2 calc R . .
H20 H 0.39267 0.89197 0.54818 0.0252 Uiso 1 2 calc R . .
H21 H 0.61815 1.12109 0.66437 0.0274 Uiso 1 2 calc R . .
H22 H 0.49457 1.22851 0.62701 0.0265 Uiso 1 2 calc R . .
H23 H -0.44707 1.76028 0.1961 0.0241 Uiso 1 2 calc R . .
H24 H -0.54547 1.68921 0.19455 0.0241 Uiso 1 2 calc R . .
H25 H -0.63584 1.71135 0.06629 0.0282 Uiso 1 2 calc R . .
H26 H -0.53973 1.787 0.07283 0.0282 Uiso 1 2 calc R . .
H27 H -0.68858 1.81703 0.1725 0.0259 Uiso 1 2 calc R . .
H28 H -0.58328 1.88836 0.19379 0.0259 Uiso 1 2 calc R . .
H29 H -0.73986 1.85849 0.04476 0.0275 Uiso 1 2 calc R . .
H30 H -0.64225 1.93984 0.0778 0.0275 Uiso 1 2 calc R . .
H31 H -0.82534 1.94104 0.14356 0.0277 Uiso 1 2 calc R . .
H32 H -0.72509 2.01927 0.18358 0.0277 Uiso 1 2 calc R . .
H33 H -0.85248 1.99856 0.02443 0.0255 Uiso 1 2 calc R . .
H34 H -0.75899 2.08177 0.07097 0.0255 Uiso 1 2 calc R . .
H35 H -0.9539 2.06888 0.12016 0.0329 Uiso 1 2 calc R . .
H36 H -0.86197 2.1553 0.16034 0.0329 Uiso 1 2 calc R . .
H37 H -1.00257 2.20561 0.07219 0.0393 Uiso 1 2 calc R . .
H38 H -0.89783 2.20487 0.03949 0.0393 Uiso 1 2 calc R . .
H39 H -0.98976 2.11845 -0.0007 0.0393 Uiso 1 2 calc R . .
H40 H -0.0756 0.90715 0.1443 0.0290 Uiso 1 2 calc R . .
H41 H -0.12599 1.00519 0.13244 0.0290 Uiso 1 2 calc R . .
H42 H -0.08542 1.0786 0.27073 0.0290 Uiso 1 2 calc R . .
H43 H 0.01808 1.02147 0.26147 0.0290 Uiso 1 2 calc R . .
H44 H -0.28561 0.82967 0.05402 0.0298 Uiso 1 2 calc R . .
H45 H -0.21129 0.77516 0.11039 0.0298 Uiso 1 2 calc R . .
H46 H -0.33017 0.79147 0.11801 0.0298 Uiso 1 2 calc R . .
H47 H -0.02743 1.03138 0.42207 0.0288 Uiso 1 2 calc R . .
H48 H -0.14492 1.0552 0.38553 0.0288 Uiso 1 2 calc R . .
H49 H -0.12711 0.95903 0.41442 0.0288 Uiso 1 2 calc R . .
H50 H -0.31602 0.99514 0.05085 0.0277 Uiso 1 2 calc R . .
H51 H -0.44638 1.10342 0.03709 0.0281 Uiso 1 2 calc R . .
H52 H -0.4704 1.12589 0.26529 0.0261 Uiso 1 2 calc R . .
H53 H -0.3398 1.01584 0.27819 0.0256 Uiso 1 2 calc R . .
H54 H 0.11959 0.95543 0.37698 0.0276 Uiso 1 2 calc R . .
H55 H 0.2334 0.83451 0.39894 0.0291 Uiso 1 2 calc R . .
H56 H -0.00536 0.62595 0.26486 0.0246 Uiso 1 2 calc R . .
H57 H -0.12034 0.74722 0.24593 0.0235 Uiso 1 2 calc R . .
H58 H 0.47776 0.58979 0.32656 0.0272 Uiso 1 2 calc R . .
H59 H 0.57808 0.47141 0.37053 0.0300 Uiso 1 2 calc R . .
H60 H 0.32084 0.36827 0.43257 0.0304 Uiso 1 2 calc R . .
H61 H 0.2204 0.48784 0.38844 0.0263 Uiso 1 2 calc R . .
H62 H -0.52684 1.2799 0.24413 0.0290 Uiso 1 2 calc R . .
H63 H -0.6266 1.20153 0.22349 0.0290 Uiso 1 2 calc R . .
H64 H -0.68871 1.35518 0.21597 0.0296 Uiso 1 2 calc R . .
H65 H -0.7249 1.27865 0.13009 0.0296 Uiso 1 2 calc R . .
H66 H -0.59495 1.34595 0.08345 0.0316 Uiso 1 2 calc R . .
H67 H -0.53798 1.41075 0.17118 0.0316 Uiso 1 2 calc R . .
H68 H -0.68437 1.50898 0.17025 0.0323 Uiso 1 2 calc R . .
H69 H -0.6297 1.51224 0.09951 0.0323 Uiso 1 2 calc R . .
H70 H -0.82907 1.40706 0.08066 0.0356 Uiso 1 2 calc R . .
H71 H -0.77201 1.39482 0.00884 0.0356 Uiso 1 2 calc R . .
H72 H -0.78887 1.56321 0.01362 0.0339 Uiso 1 2 calc R . .
H73 H -0.90215 1.50403 -0.00766 0.0339 Uiso 1 2 calc R . .
H74 H -0.80182 1.62875 0.14803 0.0375 Uiso 1 2 calc R . .
H75 H -0.91416 1.56811 0.128 0.0375 Uiso 1 2 calc R . .
H76 H -0.94073 1.73134 0.12698 0.0446 Uiso 1 2 calc R . .
H77 H -0.87685 1.7226 0.05926 0.0446 Uiso 1 2 calc R . .
H78 H -0.98922 1.66194 0.03922 0.0446 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DTREK
_computing_cell_refinement       DTREK
_computing_data_reduction        DTREK
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 N1 1.2760(19) yes . .
O2 C10 1.375(2) yes . .
O2 C27 1.441(2) yes . .
O3 C16 1.417(2) yes . .
O3 C19 1.3562(19) yes . .
O4 C19 1.201(2) yes . .
O5 N3 1.283(2) yes . .
O6 C44 1.372(2) yes . .
O6 C61 1.432(2) yes . .
O7 C50 1.413(2) yes . .
O7 C53 1.355(2) yes . .
O8 C53 1.202(2) yes . .
N1 C1 1.480(2) yes . .
N1 C4 1.495(3) yes . .
N2 C26 1.146(3) yes . .
N3 C35 1.483(2) yes . .
N3 C38 1.482(2) yes . .
N4 C60 1.147(3) yes . .
C1 C2 1.547(3) yes . .
C1 C5 1.530(3) yes . .
C1 C7 1.534(3) yes . .
C2 C3 1.535(3) yes . .
C3 C4 1.534(2) yes . .
C4 C6 1.527(3) yes . .
C4 C13 1.535(3) yes . .
C7 C8 1.394(2) yes . .
C7 C12 1.390(2) yes . .
C8 C9 1.374(3) yes . .
C9 C10 1.392(2) yes . .
C10 C11 1.384(2) yes . .
C11 C12 1.398(3) yes . .
C13 C14 1.389(3) yes . .
C13 C18 1.391(3) yes . .
C14 C15 1.383(3) yes . .
C15 C16 1.372(3) yes . .
C16 C17 1.371(3) yes . .
C17 C18 1.385(3) yes . .
C19 C20 1.495(3) yes . .
C20 C21 1.397(2) yes . .
C20 C25 1.384(2) yes . .
C21 C22 1.381(3) yes . .
C22 C23 1.394(2) yes . .
C23 C24 1.395(3) yes . .
C23 C26 1.450(3) yes . .
C24 C25 1.380(3) yes . .
C27 C28 1.513(3) yes . .
C28 C29 1.526(3) yes . .
C29 C30 1.522(3) yes . .
C30 C31 1.524(3) yes . .
C31 C32 1.521(3) yes . .
C32 C33 1.523(3) yes . .
C33 C34 1.520(3) yes . .
C35 C36 1.538(3) yes . .
C35 C39 1.531(2) yes . .
C35 C41 1.535(3) yes . .
C36 C37 1.530(2) yes . .
C37 C38 1.535(3) yes . .
C38 C40 1.528(2) yes . .
C38 C47 1.536(2) yes . .
C41 C42 1.397(3) yes . .
C41 C46 1.389(3) yes . .
C42 C43 1.378(3) yes . .
C43 C44 1.389(3) yes . .
C44 C45 1.386(3) yes . .
C45 C46 1.393(3) yes . .
C47 C48 1.394(2) yes . .
C47 C52 1.396(2) yes . .
C48 C49 1.383(3) yes . .
C49 C50 1.389(2) yes . .
C50 C51 1.371(2) yes . .
C51 C52 1.387(3) yes . .
C53 C54 1.491(3) yes . .
C54 C55 1.394(3) yes . .
C54 C59 1.393(3) yes . .
C55 C56 1.375(3) yes . .
C56 C57 1.392(3) yes . .
C57 C58 1.395(3) yes . .
C57 C60 1.448(3) yes . .
C58 C59 1.386(3) yes . .
C61 C62 1.514(3) yes . .
C62 C63 1.523(3) yes . .
C63 C64 1.529(3) yes . .
C64 C65 1.518(2) yes . .
C65 C66 1.534(3) yes . .
C66 C67 1.519(3) yes . .
C67 C68 1.522(3) yes . .
C2 H1 0.970 no . .
C2 H2 0.970 no . .
C3 H3 0.970 no . .
C3 H4 0.970 no . .
C5 H5 0.960 no . .
C5 H6 0.960 no . .
C5 H7 0.960 no . .
C6 H8 0.960 no . .
C6 H9 0.960 no . .
C6 H10 0.960 no . .
C8 H11 0.930 no . .
C9 H12 0.930 no . .
C11 H13 0.930 no . .
C12 H14 0.930 no . .
C14 H15 0.930 no . .
C15 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C21 H19 0.930 no . .
C22 H20 0.930 no . .
C24 H21 0.930 no . .
C25 H22 0.930 no . .
C27 H23 0.970 no . .
C27 H24 0.970 no . .
C28 H25 0.970 no . .
C28 H26 0.970 no . .
C29 H27 0.970 no . .
C29 H28 0.970 no . .
C30 H29 0.970 no . .
C30 H30 0.970 no . .
C31 H31 0.970 no . .
C31 H32 0.970 no . .
C32 H33 0.970 no . .
C32 H34 0.970 no . .
C33 H35 0.970 no . .
C33 H36 0.970 no . .
C34 H37 0.960 no . .
C34 H38 0.960 no . .
C34 H39 0.960 no . .
C36 H40 0.970 no . .
C36 H41 0.970 no . .
C37 H42 0.970 no . .
C37 H43 0.970 no . .
C39 H44 0.960 no . .
C39 H45 0.960 no . .
C39 H46 0.960 no . .
C40 H47 0.960 no . .
C40 H48 0.960 no . .
C40 H49 0.960 no . .
C42 H50 0.930 no . .
C43 H51 0.930 no . .
C45 H52 0.930 no . .
C46 H53 0.930 no . .
C48 H54 0.930 no . .
C49 H55 0.930 no . .
C51 H56 0.930 no . .
C52 H57 0.930 no . .
C55 H58 0.930 no . .
C56 H59 0.930 no . .
C58 H60 0.930 no . .
C59 H61 0.930 no . .
C61 H62 0.970 no . .
C61 H63 0.970 no . .
C62 H64 0.970 no . .
C62 H65 0.970 no . .
C63 H66 0.970 no . .
C63 H67 0.970 no . .
C64 H68 0.970 no . .
C64 H69 0.970 no . .
C65 H70 0.970 no . .
C65 H71 0.970 no . .
C66 H72 0.970 no . .
C66 H73 0.970 no . .
C67 H74 0.970 no . .
C67 H75 0.970 no . .
C68 H76 0.960 no . .
C68 H77 0.960 no . .
C68 H78 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C10 O2 C27 118.59(13) yes . . .
C16 O3 C19 116.70(13) yes . . .
C44 O6 C61 117.37(14) yes . . .
C50 O7 C53 118.38(16) yes . . .
O1 N1 C1 123.22(17) yes . . .
O1 N1 C4 121.52(13) yes . . .
C1 N1 C4 115.13(13) yes . . .
O5 N3 C35 122.68(12) yes . . .
O5 N3 C38 121.90(15) yes . . .
C35 N3 C38 115.43(15) yes . . .
N1 C1 C2 100.37(15) yes . . .
N1 C1 C5 109.24(14) yes . . .
N1 C1 C7 110.61(14) yes . . .
C2 C1 C5 113.64(15) yes . . .
C2 C1 C7 112.92(15) yes . . .
C5 C1 C7 109.69(17) yes . . .
C1 C2 C3 103.22(14) yes . . .
C2 C3 C4 105.15(16) yes . . .
N1 C4 C3 100.56(14) yes . . .
N1 C4 C6 108.92(15) yes . . .
N1 C4 C13 109.21(15) yes . . .
C3 C4 C6 113.37(16) yes . . .
C3 C4 C13 112.01(15) yes . . .
C6 C4 C13 112.06(14) yes . . .
C1 C7 C8 118.31(15) yes . . .
C1 C7 C12 123.96(15) yes . . .
C8 C7 C12 117.70(17) yes . . .
C7 C8 C9 121.45(16) yes . . .
C8 C9 C10 120.28(15) yes . . .
O2 C10 C9 115.36(14) yes . . .
O2 C10 C11 124.99(15) yes . . .
C9 C10 C11 119.64(17) yes . . .
C10 C11 C12 119.36(16) yes . . .
C7 C12 C11 121.53(15) yes . . .
C4 C13 C14 121.81(17) yes . . .
C4 C13 C18 120.50(17) yes . . .
C14 C13 C18 117.67(17) yes . . .
C13 C14 C15 121.73(19) yes . . .
C14 C15 C16 118.62(19) yes . . .
O3 C16 C15 119.26(17) yes . . .
O3 C16 C17 118.87(18) yes . . .
C15 C16 C17 121.74(17) yes . . .
C16 C17 C18 118.89(19) yes . . .
C13 C18 C17 121.33(19) yes . . .
O3 C19 O4 123.83(17) yes . . .
O3 C19 C20 111.45(14) yes . . .
O4 C19 C20 124.72(15) yes . . .
C19 C20 C21 121.96(14) yes . . .
C19 C20 C25 117.87(15) yes . . .
C21 C20 C25 120.16(17) yes . . .
C20 C21 C22 119.91(15) yes . . .
C21 C22 C23 119.47(16) yes . . .
C22 C23 C24 120.74(17) yes . . .
C22 C23 C26 119.65(16) yes . . .
C24 C23 C26 119.60(15) yes . . .
C23 C24 C25 119.21(15) yes . . .
C20 C25 C24 120.49(16) yes . . .
N2 C26 C23 179.89(17) yes . . .
O2 C27 C28 106.33(14) yes . . .
C27 C28 C29 112.91(15) yes . . .
C28 C29 C30 112.32(16) yes . . .
C29 C30 C31 114.27(17) yes . . .
C30 C31 C32 112.69(17) yes . . .
C31 C32 C33 114.83(18) yes . . .
C32 C33 C34 112.69(18) yes . . .
N3 C35 C36 100.39(13) yes . . .
N3 C35 C39 110.01(15) yes . . .
N3 C35 C41 110.05(14) yes . . .
C36 C35 C39 112.48(15) yes . . .
C36 C35 C41 112.59(16) yes . . .
C39 C35 C41 110.85(13) yes . . .
C35 C36 C37 104.87(16) yes . . .
C36 C37 C38 104.05(14) yes . . .
N3 C38 C37 100.67(14) yes . . .
N3 C38 C40 109.57(15) yes . . .
N3 C38 C47 110.02(12) yes . . .
C37 C38 C40 113.44(14) yes . . .
C37 C38 C47 113.06(16) yes . . .
C40 C38 C47 109.70(14) yes . . .
C35 C41 C42 119.08(16) yes . . .
C35 C41 C46 123.57(16) yes . . .
C42 C41 C46 117.35(17) yes . . .
C41 C42 C43 121.67(18) yes . . .
C42 C43 C44 120.19(18) yes . . .
O6 C44 C43 115.32(16) yes . . .
O6 C44 C45 125.33(17) yes . . .
C43 C44 C45 119.35(17) yes . . .
C44 C45 C46 119.84(18) yes . . .
C41 C46 C45 121.58(18) yes . . .
C38 C47 C48 119.64(14) yes . . .
C38 C47 C52 122.05(15) yes . . .
C48 C47 C52 118.18(16) yes . . .
C47 C48 C49 121.44(16) yes . . .
C48 C49 C50 118.68(16) yes . . .
O7 C50 C49 121.14(15) yes . . .
O7 C50 C51 117.23(15) yes . . .
C49 C50 C51 121.37(17) yes . . .
C50 C51 C52 119.40(16) yes . . .
C47 C52 C51 120.91(15) yes . . .
O7 C53 O8 124.00(16) yes . . .
O7 C53 C54 111.56(16) yes . . .
O8 C53 C54 124.44(17) yes . . .
C53 C54 C55 117.01(17) yes . . .
C53 C54 C59 122.82(17) yes . . .
C55 C54 C59 120.13(17) yes . . .
C54 C55 C56 120.21(19) yes . . .
C55 C56 C57 119.63(18) yes . . .
C56 C57 C58 120.72(18) yes . . .
C56 C57 C60 118.38(18) yes . . .
C58 C57 C60 120.9(2) yes . . .
C57 C58 C59 119.3(2) yes . . .
C54 C59 C58 119.93(18) yes . . .
N4 C60 C57 177.4(2) yes . . .
O6 C61 C62 107.49(16) yes . . .
C61 C62 C63 113.02(17) yes . . .
C62 C63 C64 114.20(18) yes . . .
C63 C64 C65 115.23(14) yes . . .
C64 C65 C66 113.36(15) yes . . .
C65 C66 C67 114.49(18) yes . . .
C66 C67 C68 113.06(18) yes . . .
C1 C2 H1 111.130 no . . .
C1 C2 H2 111.123 no . . .
C3 C2 H1 111.110 no . . .
C3 C2 H2 111.109 no . . .
H1 C2 H2 109.072 no . . .
C2 C3 H3 110.721 no . . .
C2 C3 H4 110.721 no . . .
C4 C3 H3 110.721 no . . .
C4 C3 H4 110.709 no . . .
H3 C3 H4 108.803 no . . .
C1 C5 H5 109.473 no . . .
C1 C5 H6 109.482 no . . .
C1 C5 H7 109.462 no . . .
H5 C5 H6 109.478 no . . .
H5 C5 H7 109.471 no . . .
H6 C5 H7 109.461 no . . .
C4 C6 H8 109.474 no . . .
C4 C6 H9 109.473 no . . .
C4 C6 H10 109.474 no . . .
H8 C6 H9 109.472 no . . .
H8 C6 H10 109.466 no . . .
H9 C6 H10 109.470 no . . .
C7 C8 H11 119.275 no . . .
C9 C8 H11 119.270 no . . .
C8 C9 H12 119.861 no . . .
C10 C9 H12 119.856 no . . .
C10 C11 H13 120.315 no . . .
C12 C11 H13 120.324 no . . .
C7 C12 H14 119.241 no . . .
C11 C12 H14 119.231 no . . .
C13 C14 H15 119.131 no . . .
C15 C14 H15 119.136 no . . .
C14 C15 H16 120.690 no . . .
C16 C15 H16 120.693 no . . .
C16 C17 H17 120.555 no . . .
C18 C17 H17 120.557 no . . .
C13 C18 H18 119.333 no . . .
C17 C18 H18 119.338 no . . .
C20 C21 H19 120.039 no . . .
C22 C21 H19 120.049 no . . .
C21 C22 H20 120.260 no . . .
C23 C22 H20 120.270 no . . .
C23 C24 H21 120.396 no . . .
C25 C24 H21 120.391 no . . .
C20 C25 H22 119.756 no . . .
C24 C25 H22 119.752 no . . .
O2 C27 H23 110.472 no . . .
O2 C27 H24 110.463 no . . .
C28 C27 H23 110.467 no . . .
C28 C27 H24 110.460 no . . .
H23 C27 H24 108.645 no . . .
C27 C28 H25 109.003 no . . .
C27 C28 H26 109.006 no . . .
C29 C28 H25 109.013 no . . .
C29 C28 H26 109.003 no . . .
H25 C28 H26 107.780 no . . .
C28 C29 H27 109.136 no . . .
C28 C29 H28 109.142 no . . .
C30 C29 H27 109.134 no . . .
C30 C29 H28 109.143 no . . .
H27 C29 H28 107.860 no . . .
C29 C30 H29 108.692 no . . .
C29 C30 H30 108.683 no . . .
C31 C30 H29 108.692 no . . .
C31 C30 H30 108.693 no . . .
H29 C30 H30 107.615 no . . .
C30 C31 H31 109.059 no . . .
C30 C31 H32 109.058 no . . .
C32 C31 H31 109.055 no . . .
C32 C31 H32 109.047 no . . .
H31 C31 H32 107.812 no . . .
C31 C32 H33 108.557 no . . .
C31 C32 H34 108.555 no . . .
C33 C32 H33 108.564 no . . .
C33 C32 H34 108.565 no . . .
H33 C32 H34 107.537 no . . .
C32 C33 H35 109.059 no . . .
C32 C33 H36 109.062 no . . .
C34 C33 H35 109.049 no . . .
C34 C33 H36 109.053 no . . .
H35 C33 H36 107.813 no . . .
C33 C34 H37 109.475 no . . .
C33 C34 H38 109.474 no . . .
C33 C34 H39 109.483 no . . .
H37 C34 H38 109.458 no . . .
H37 C34 H39 109.467 no . . .
H38 C34 H39 109.470 no . . .
C35 C36 H40 110.774 no . . .
C35 C36 H41 110.774 no . . .
C37 C36 H40 110.782 no . . .
C37 C36 H41 110.774 no . . .
H40 C36 H41 108.845 no . . .
C36 C37 H42 110.954 no . . .
C36 C37 H43 110.949 no . . .
C38 C37 H42 110.943 no . . .
C38 C37 H43 110.934 no . . .
H42 C37 H43 108.960 no . . .
C35 C39 H44 109.478 no . . .
C35 C39 H45 109.470 no . . .
C35 C39 H46 109.471 no . . .
H44 C39 H45 109.472 no . . .
H44 C39 H46 109.474 no . . .
H45 C39 H46 109.463 no . . .
C38 C40 H47 109.472 no . . .
C38 C40 H48 109.471 no . . .
C38 C40 H49 109.472 no . . .
H47 C40 H48 109.466 no . . .
H47 C40 H49 109.480 no . . .
H48 C40 H49 109.466 no . . .
C41 C42 H50 119.159 no . . .
C43 C42 H50 119.170 no . . .
C42 C43 H51 119.904 no . . .
C44 C43 H51 119.903 no . . .
C44 C45 H52 120.085 no . . .
C46 C45 H52 120.076 no . . .
C41 C46 H53 119.211 no . . .
C45 C46 H53 119.208 no . . .
C47 C48 H54 119.271 no . . .
C49 C48 H54 119.289 no . . .
C48 C49 H55 120.662 no . . .
C50 C49 H55 120.662 no . . .
C50 C51 H56 120.301 no . . .
C52 C51 H56 120.300 no . . .
C47 C52 H57 119.544 no . . .
C51 C52 H57 119.543 no . . .
C54 C55 H58 119.898 no . . .
C56 C55 H58 119.891 no . . .
C55 C56 H59 120.186 no . . .
C57 C56 H59 120.180 no . . .
C57 C58 H60 120.323 no . . .
C59 C58 H60 120.336 no . . .
C54 C59 H61 120.037 no . . .
C58 C59 H61 120.037 no . . .
O6 C61 H62 110.208 no . . .
O6 C61 H63 110.212 no . . .
C62 C61 H62 110.212 no . . .
C62 C61 H63 110.212 no . . .
H62 C61 H63 108.512 no . . .
C61 C62 H64 108.972 no . . .
C61 C62 H65 108.979 no . . .
C63 C62 H64 108.979 no . . .
C63 C62 H65 108.987 no . . .
H64 C62 H65 107.774 no . . .
C62 C63 H66 108.706 no . . .
C62 C63 H67 108.702 no . . .
C64 C63 H66 108.708 no . . .
C64 C63 H67 108.704 no . . .
H66 C63 H67 107.625 no . . .
C63 C64 H68 108.473 no . . .
C63 C64 H69 108.472 no . . .
C65 C64 H68 108.453 no . . .
C65 C64 H69 108.468 no . . .
H68 C64 H69 107.484 no . . .
C64 C65 H70 108.903 no . . .
C64 C65 H71 108.894 no . . .
C66 C65 H70 108.906 no . . .
C66 C65 H71 108.897 no . . .
H70 C65 H71 107.732 no . . .
C65 C66 H72 108.632 no . . .
C65 C66 H73 108.641 no . . .
C67 C66 H72 108.640 no . . .
C67 C66 H73 108.642 no . . .
H72 C66 H73 107.580 no . . .
C66 C67 H74 108.972 no . . .
C66 C67 H75 108.967 no . . .
C68 C67 H74 108.968 no . . .
C68 C67 H75 108.974 no . . .
H74 C67 H75 107.768 no . . .
C67 C68 H76 109.471 no . . .
C67 C68 H77 109.472 no . . .
C67 C68 H78 109.466 no . . .
H76 C68 H77 109.473 no . . .
H76 C68 H78 109.482 no . . .
H77 C68 H78 109.464 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 O2 C27 C28 177.17(13) no . . . .
C27 O2 C10 C9 163.34(14) no . . . .
C27 O2 C10 C11 -17.8(3) no . . . .
C16 O3 C19 O4 2.8(3) no . . . .
C16 O3 C19 C20 -176.94(13) no . . . .
C19 O3 C16 C15 84.01(17) no . . . .
C19 O3 C16 C17 -100.06(17) no . . . .
C44 O6 C61 C62 172.46(12) no . . . .
C61 O6 C44 C43 -167.75(13) no . . . .
C61 O6 C44 C45 12.7(2) no . . . .
C50 O7 C53 O8 -0.8(2) no . . . .
C50 O7 C53 C54 178.76(10) no . . . .
C53 O7 C50 C49 -60.5(2) no . . . .
C53 O7 C50 C51 125.31(16) no . . . .
O1 N1 C1 C2 158.76(14) no . . . .
O1 N1 C1 C5 39.0(2) no . . . .
O1 N1 C1 C7 -81.8(2) no . . . .
O1 N1 C4 C3 177.19(13) no . . . .
O1 N1 C4 C6 57.82(19) no . . . .
O1 N1 C4 C13 -64.86(18) no . . . .
C1 N1 C4 C3 -6.72(17) no . . . .
C1 N1 C4 C6 -126.09(13) no . . . .
C1 N1 C4 C13 111.23(14) no . . . .
C4 N1 C1 C2 -17.26(18) no . . . .
C4 N1 C1 C5 -136.96(14) no . . . .
C4 N1 C1 C7 102.20(16) no . . . .
O5 N3 C35 C36 -169.89(12) no . . . .
O5 N3 C35 C39 -51.18(19) no . . . .
O5 N3 C35 C41 71.25(17) no . . . .
O5 N3 C38 C37 -166.71(12) no . . . .
O5 N3 C38 C40 -46.93(19) no . . . .
O5 N3 C38 C47 73.75(18) no . . . .
C35 N3 C38 C37 13.47(16) no . . . .
C35 N3 C38 C40 133.24(13) no . . . .
C35 N3 C38 C47 -106.07(15) no . . . .
C38 N3 C35 C36 9.93(16) no . . . .
C38 N3 C35 C39 128.65(13) no . . . .
C38 N3 C35 C41 -108.93(14) no . . . .
N1 C1 C2 C3 33.92(16) no . . . .
N1 C1 C7 C8 -175.92(15) no . . . .
N1 C1 C7 C12 6.0(3) no . . . .
C5 C1 C2 C3 150.40(13) no . . . .
C2 C1 C7 C8 -64.3(2) no . . . .
C2 C1 C7 C12 117.54(18) no . . . .
C7 C1 C2 C3 -83.85(16) no . . . .
C5 C1 C7 C8 63.51(19) no . . . .
C5 C1 C7 C12 -114.61(18) no . . . .
C1 C2 C3 C4 -40.30(17) no . . . .
C2 C3 C4 N1 28.49(17) no . . . .
C2 C3 C4 C6 144.59(14) no . . . .
C2 C3 C4 C13 -87.39(17) no . . . .
N1 C4 C13 C14 -22.85(17) no . . . .
N1 C4 C13 C18 158.37(11) no . . . .
C3 C4 C13 C14 87.65(19) no . . . .
C3 C4 C13 C18 -91.13(17) no . . . .
C6 C4 C13 C14 -143.64(15) no . . . .
C6 C4 C13 C18 37.6(2) no . . . .
C1 C7 C8 C9 -176.82(16) no . . . .
C1 C7 C12 C11 177.72(17) no . . . .
C8 C7 C12 C11 -0.4(3) no . . . .
C12 C7 C8 C9 1.4(3) no . . . .
C7 C8 C9 C10 -0.7(3) no . . . .
C8 C9 C10 O2 177.89(17) no . . . .
C8 C9 C10 C11 -1.0(3) no . . . .
O2 C10 C11 C12 -176.79(16) no . . . .
C9 C10 C11 C12 2.0(3) no . . . .
C10 C11 C12 C7 -1.3(3) no . . . .
C4 C13 C14 C15 -177.32(13) no . . . .
C4 C13 C18 C17 178.65(12) no . . . .
C14 C13 C18 C17 -0.2(2) no . . . .
C18 C13 C14 C15 1.5(2) no . . . .
C13 C14 C15 C16 -1.7(2) no . . . .
C14 C15 C16 O3 176.49(13) no . . . .
C14 C15 C16 C17 0.7(2) no . . . .
O3 C16 C17 C18 -175.24(11) no . . . .
C15 C16 C17 C18 0.6(2) no . . . .
C16 C17 C18 C13 -0.8(2) no . . . .
O3 C19 C20 C21 1.4(2) no . . . .
O3 C19 C20 C25 -179.63(14) no . . . .
O4 C19 C20 C21 -178.40(17) no . . . .
O4 C19 C20 C25 0.6(3) no . . . .
C19 C20 C21 C22 178.93(15) no . . . .
C19 C20 C25 C24 -179.21(15) no . . . .
C21 C20 C25 C24 -0.2(3) no . . . .
C25 C20 C21 C22 -0.0(3) no . . . .
C20 C21 C22 C23 -0.2(3) no . . . .
C21 C22 C23 C24 0.6(3) no . . . .
C21 C22 C23 C26 -178.47(16) no . . . .
C22 C23 C24 C25 -0.9(3) no . . . .
C26 C23 C24 C25 178.23(16) no . . . .
C23 C24 C25 C20 0.6(3) no . . . .
O2 C27 C28 C29 176.19(13) no . . . .
C27 C28 C29 C30 169.74(13) no . . . .
C28 C29 C30 C31 170.54(13) no . . . .
C29 C30 C31 C32 174.95(12) no . . . .
C30 C31 C32 C33 174.10(12) no . . . .
C31 C32 C33 C34 -175.30(12) no . . . .
N3 C35 C36 C37 -29.57(16) no . . . .
N3 C35 C41 C42 176.40(12) no . . . .
N3 C35 C41 C46 -3.8(2) no . . . .
C39 C35 C36 C37 -146.47(14) no . . . .
C36 C35 C41 C42 65.32(17) no . . . .
C36 C35 C41 C46 -114.84(17) no . . . .
C41 C35 C36 C37 87.42(16) no . . . .
C39 C35 C41 C42 -61.7(2) no . . . .
C39 C35 C41 C46 118.17(16) no . . . .
C35 C36 C37 C38 39.41(17) no . . . .
C36 C37 C38 N3 -31.39(16) no . . . .
C36 C37 C38 C40 -148.34(13) no . . . .
C36 C37 C38 C47 85.92(15) no . . . .
N3 C38 C47 C48 180.00(14) no . . . .
N3 C38 C47 C52 -4.1(2) no . . . .
C37 C38 C47 C48 68.32(18) no . . . .
C37 C38 C47 C52 -115.82(17) no . . . .
C40 C38 C47 C48 -59.4(2) no . . . .
C40 C38 C47 C52 116.46(16) no . . . .
C35 C41 C42 C43 179.08(13) no . . . .
C35 C41 C46 C45 -179.32(13) no . . . .
C42 C41 C46 C45 0.5(2) no . . . .
C46 C41 C42 C43 -0.8(2) no . . . .
C41 C42 C43 C44 -0.0(3) no . . . .
C42 C43 C44 O6 -178.45(14) no . . . .
C42 C43 C44 C45 1.1(2) no . . . .
O6 C44 C45 C46 178.17(13) no . . . .
C43 C44 C45 C46 -1.3(2) no . . . .
C44 C45 C46 C41 0.5(2) no . . . .
C38 C47 C48 C49 174.41(16) no . . . .
C38 C47 C52 C51 -175.23(15) no . . . .
C48 C47 C52 C51 0.7(3) no . . . .
C52 C47 C48 C49 -1.6(3) no . . . .
C47 C48 C49 C50 1.3(3) no . . . .
C48 C49 C50 O7 -173.91(17) no . . . .
C48 C49 C50 C51 -0.0(3) no . . . .
O7 C50 C51 C52 173.25(15) no . . . .
C49 C50 C51 C52 -0.9(3) no . . . .
C50 C51 C52 C47 0.5(3) no . . . .
O7 C53 C54 C55 -170.83(11) no . . . .
O7 C53 C54 C59 6.67(18) no . . . .
O8 C53 C54 C55 8.7(2) no . . . .
O8 C53 C54 C59 -173.81(12) no . . . .
C53 C54 C55 C56 175.73(12) no . . . .
C53 C54 C59 C58 -175.66(12) no . . . .
C55 C54 C59 C58 1.8(2) no . . . .
C59 C54 C55 C56 -1.8(2) no . . . .
C54 C55 C56 C57 0.3(2) no . . . .
C55 C56 C57 C58 1.2(2) no . . . .
C55 C56 C57 C60 -177.42(13) no . . . .
C56 C57 C58 C59 -1.3(2) no . . . .
C60 C57 C58 C59 177.31(13) no . . . .
C57 C58 C59 C54 -0.2(2) no . . . .
O6 C61 C62 C63 -59.13(16) no . . . .
C61 C62 C63 C64 -168.45(12) no . . . .
C62 C63 C64 C65 -62.3(2) no . . . .
C63 C64 C65 C66 -172.03(16) no . . . .
C64 C65 C66 C67 -64.1(2) no . . . .
C65 C66 C67 C68 -178.76(14) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C2 3.539(2) no . .
O1 C3 3.564(2) no . .
O1 C5 2.834(2) no . .
O1 C6 2.942(3) no . .
O1 C7 3.187(2) no . .
O1 C12 3.223(2) no . .
O1 C13 3.009(2) no . .
O1 C14 3.125(3) no . .
O3 C21 2.731(2) no . .
O4 C15 3.244(2) no . .
O4 C16 2.676(2) no . .
O4 C17 3.431(3) no . .
O4 C25 2.836(2) no . .
O5 C36 3.563(3) no . .
O5 C37 3.554(3) no . .
O5 C39 2.929(2) no . .
O5 C40 2.8732(19) no . .
O5 C41 3.090(2) no . .
O5 C46 3.054(2) no . .
O5 C47 3.099(2) no . .
O5 C52 3.047(2) no . .
O6 C63 2.884(2) no . .
O7 C59 2.749(2) no . .
O8 C49 2.969(2) no . .
O8 C50 2.710(2) no . .
O8 C55 2.821(2) no . .
N1 C12 2.844(2) no . .
N1 C14 2.815(3) no . .
N2 C22 3.503(3) no . .
N2 C24 3.502(3) no . .
N3 C46 2.823(2) no . .
N3 C52 2.794(2) no . .
N4 C56 3.461(3) no . .
N4 C58 3.537(3) no . .
C1 C13 3.494(3) no . .
C1 C14 3.595(3) no . .
C2 C8 3.139(3) no . .
C2 C13 3.214(2) no . .
C2 C14 3.437(3) no . .
C3 C7 3.163(3) no . .
C3 C14 3.370(3) no . .
C3 C18 3.384(3) no . .
C4 C7 3.430(3) no . .
C5 C8 3.059(3) no . .
C5 C12 3.574(3) no . .
C6 C18 2.944(3) no . .
C7 C10 2.803(3) no . .
C8 C11 2.769(2) no . .
C9 C12 2.758(2) no . .
C11 C27 2.885(3) no . .
C13 C16 2.771(3) no . .
C14 C17 2.757(3) no . .
C15 C18 2.763(3) no . .
C15 C19 3.142(3) no . .
C17 C19 3.263(3) no . .
C20 C23 2.764(3) no . .
C21 C24 2.787(2) no . .
C22 C25 2.781(3) no . .
C35 C47 3.456(2) no . .
C36 C42 3.151(3) no . .
C36 C47 3.193(3) no . .
C37 C41 3.218(2) no . .
C37 C48 3.192(3) no . .
C38 C41 3.482(2) no . .
C39 C42 3.081(3) no . .
C40 C48 3.046(3) no . .
C40 C52 3.575(2) no . .
C41 C44 2.811(3) no . .
C42 C45 2.762(3) no . .
C43 C46 2.760(3) no . .
C45 C61 2.848(3) no . .
C47 C50 2.777(3) no . .
C48 C51 2.767(2) no . .
C49 C52 2.775(2) no . .
C49 C53 3.024(3) no . .
C51 C53 3.434(3) no . .
C54 C57 2.765(3) no . .
C55 C58 2.785(3) no . .
C56 C59 2.786(3) no . .
C62 C65 3.144(3) no . .
C64 C67 3.134(3) no . .
O1 O7 3.238(2) no . 1_565
O1 C18 3.526(2) no . 2_586
O1 C51 3.194(3) no . 1_565
O2 C64 3.505(2) no . .
O3 N2 3.456(2) no . 2_676
O4 C55 3.559(2) no . 2_676
O5 C11 3.401(2) no . 1_545
O5 C19 3.474(3) no . 2_576
O5 C20 3.238(2) no . 2_576
O5 C21 3.487(2) no . 2_576
O5 C27 3.548(2) no . 1_545
O7 O1 3.238(2) no . 1_545
O8 C24 3.208(2) no . 2_676
O8 C25 3.160(2) no . 2_676
O8 C67 3.543(2) no . 1_645
N2 O3 3.456(2) no . 2_676
N2 N4 3.569(2) no . 2_666
N2 C15 3.447(3) no . 2_676
N2 C19 3.420(3) no . 2_676
N2 C60 3.525(3) no . 2_666
N4 N2 3.569(2) no . 2_666
N4 C22 3.354(3) no . 2_666
N4 C26 3.490(3) no . 2_666
N4 C53 3.524(3) no . 2_666
N4 C54 3.356(2) no . 2_666
C9 C63 3.511(3) no . .
C11 O5 3.401(2) no . 1_565
C15 N2 3.447(3) no . 2_676
C18 O1 3.526(2) no . 2_586
C19 O5 3.474(3) no . 2_576
C19 N2 3.420(3) no . 2_676
C20 O5 3.238(2) no . 2_576
C20 C26 3.455(3) no . 2_676
C21 O5 3.487(2) no . 2_576
C21 C23 3.506(3) no . 2_676
C21 C26 3.525(3) no . 2_676
C21 C40 3.592(3) no . 2_576
C22 N4 3.354(3) no . 2_666
C22 C23 3.542(3) no . 2_676
C22 C24 3.494(3) no . 2_676
C23 C21 3.506(3) no . 2_676
C23 C22 3.542(3) no . 2_676
C24 O8 3.208(2) no . 2_676
C24 C22 3.494(3) no . 2_676
C24 C29 3.576(3) no . 2_586
C25 O8 3.160(2) no . 2_676
C26 N4 3.490(3) no . 2_666
C26 C20 3.455(3) no . 2_676
C26 C21 3.525(3) no . 2_676
C27 O5 3.548(2) no . 1_565
C29 C24 3.576(3) no . 2_586
C40 C21 3.592(3) no . 2_576
C43 C43 3.442(2) no . 2_475
C51 O1 3.194(3) no . 1_545
C53 N4 3.524(3) no . 2_666
C54 N4 3.356(2) no . 2_666
C54 C60 3.561(2) no . 2_666
C55 O4 3.559(2) no . 2_676
C57 C57 3.496(2) no . 2_666
C60 N2 3.525(3) no . 2_666
C60 C54 3.561(2) no . 2_666
C63 C9 3.511(3) no . .
C64 O2 3.505(2) no . .
C67 O8 3.543(2) no . 1_465
O1 H6 2.5932 no . .
O1 H7 2.9720 no . .
O1 H9 2.6809 no . .
O1 H10 3.1739 no . .
O1 H14 2.6692 no . .
O1 H15 2.7317 no . .
O2 H12 2.4823 no . .
O2 H13 2.6622 no . .
O2 H25 2.5072 no . .
O2 H26 2.5642 no . .
O3 H16 2.5779 no . .
O3 H17 2.5679 no . .
O3 H19 2.4113 no . .
O4 H16 3.2920 no . .
O4 H17 3.5828 no . .
O4 H22 2.5425 no . .
O5 H45 3.1315 no . .
O5 H46 2.6776 no . .
O5 H48 3.0577 no . .
O5 H49 2.6181 no . .
O5 H53 2.4750 no . .
O5 H57 2.4902 no . .
O6 H51 2.4780 no . .
O6 H52 2.6643 no . .
O6 H64 3.2124 no . .
O6 H65 2.5777 no . .
O6 H66 2.6368 no . .
O6 H67 3.0425 no . .
O7 H55 2.6284 no . .
O7 H56 2.5303 no . .
O7 H61 2.4475 no . .
O8 H55 2.7500 no . .
O8 H58 2.5245 no . .
N1 H1 3.1567 no . .
N1 H2 2.7198 no . .
N1 H3 2.7681 no . .
N1 H4 3.1422 no . .
N1 H5 3.2806 no . .
N1 H6 2.6401 no . .
N1 H7 2.6400 no . .
N1 H8 3.2884 no . .
N1 H9 2.6408 no . .
N1 H10 2.6408 no . .
N1 H14 2.4901 no . .
N1 H15 2.4632 no . .
N2 H20 3.4680 no . .
N2 H21 3.4675 no . .
N3 H40 2.7519 no . .
N3 H41 3.1377 no . .
N3 H42 2.7381 no . .
N3 H43 3.1452 no . .
N3 H44 3.2937 no . .
N3 H45 2.6577 no . .
N3 H46 2.6577 no . .
N3 H47 3.2853 no . .
N3 H48 2.6461 no . .
N3 H49 2.6461 no . .
N3 H53 2.4602 no . .
N3 H57 2.4228 no . .
N4 H59 3.3990 no . .
N4 H60 3.5278 no . .
C1 H3 2.7510 no . .
C1 H4 3.2621 no . .
C1 H10 3.5424 no . .
C1 H11 2.6333 no . .
C1 H14 2.7406 no . .
C1 H15 3.0165 no . .
C2 H5 2.8289 no . .
C2 H6 3.3859 no . .
C2 H7 2.7054 no . .
C2 H11 2.9623 no . .
C2 H15 3.0918 no . .
C3 H8 2.8131 no . .
C3 H9 3.3685 no . .
C3 H10 2.6883 no . .
C3 H15 3.4041 no . .
C3 H18 3.4223 no . .
C4 H1 3.2776 no . .
C4 H2 2.7780 no . .
C4 H14 3.2684 no . .
C4 H15 2.6966 no . .
C4 H18 2.6747 no . .
C5 H1 3.0169 no . .
C5 H2 2.6295 no . .
C5 H11 2.9253 no . .
C5 H15 2.9901 no . .
C6 H3 2.5778 no . .
C6 H4 3.0342 no . .
C6 H14 3.1074 no . .
C6 H18 2.6448 no . .
C7 H1 2.6365 no . .
C7 H2 3.3751 no . .
C7 H3 3.0031 no . .
C7 H5 2.6731 no . .
C7 H6 2.6939 no . .
C7 H7 3.3350 no . .
C7 H10 3.5967 no . .
C7 H12 3.2498 no . .
C7 H13 3.2678 no . .
C8 H1 2.7716 no . .
C8 H5 2.7529 no . .
C8 H6 3.3459 no . .
C8 H14 3.2244 no . .
C9 H13 3.2419 no . .
C10 H11 3.2335 no . .
C10 H14 3.2366 no . .
C10 H23 2.6537 no . .
C10 H24 2.6889 no . .
C11 H12 3.2382 no . .
C11 H23 2.7193 no . .
C11 H24 2.9773 no . .
C12 H3 3.3922 no . .
C12 H6 3.4716 no . .
C12 H10 3.1114 no . .
C12 H11 3.2238 no . .
C13 H2 3.0731 no . .
C13 H3 3.3408 no . .
C13 H4 2.5838 no . .
C13 H8 2.7182 no . .
C13 H9 2.7317 no . .
C13 H10 3.3597 no . .
C13 H16 3.2593 no . .
C13 H17 3.2584 no . .
C14 H2 2.9699 no . .
C14 H4 3.4332 no . .
C14 H7 3.2024 no . .
C14 H18 3.2208 no . .
C15 H17 3.2338 no . .
C16 H15 3.2064 no . .
C16 H18 3.2115 no . .
C17 H16 3.2347 no . .
C18 H4 3.1147 no . .
C18 H8 2.6725 no . .
C18 H9 3.0918 no . .
C18 H15 3.2195 no . .
C19 H16 3.1368 no . .
C19 H17 3.3289 no . .
C19 H19 2.6937 no . .
C19 H22 2.5960 no . .
C20 H20 3.2467 no . .
C20 H21 3.2401 no . .
C21 H22 3.2482 no . .
C22 H21 3.2629 no . .
C23 H19 3.2388 no . .
C23 H22 3.2347 no . .
C24 H20 3.2623 no . .
C25 H19 3.2482 no . .
C26 H20 2.6204 no . .
C26 H21 2.6225 no . .
C27 H13 2.6114 no . .
C27 H27 2.7912 no . .
C27 H28 2.6479 no . .
C28 H29 2.6375 no . .
C28 H30 2.7717 no . .
C29 H23 2.7681 no . .
C29 H24 2.7145 no . .
C29 H31 2.7800 no . .
C29 H32 2.7103 no . .
C30 H25 2.7849 no . .
C30 H26 2.6398 no . .
C30 H33 2.6633 no . .
C30 H34 2.7470 no . .
C31 H27 2.6830 no . .
C31 H28 2.8133 no . .
C31 H35 2.7210 no . .
C31 H36 2.7853 no . .
C32 H29 2.7441 no . .
C32 H30 2.6726 no . .
C32 H37 3.3509 no . .
C32 H38 2.7229 no . .
C32 H39 2.7230 no . .
C33 H31 2.7126 no . .
C33 H32 2.7935 no . .
C34 H33 2.6698 no . .
C34 H34 2.7364 no . .
C35 H42 2.7786 no . .
C35 H43 3.2713 no . .
C35 H50 2.6498 no . .
C35 H53 2.7319 no . .
C35 H57 3.2177 no . .
C36 H44 2.8048 no . .
C36 H45 2.6776 no . .
C36 H46 3.3660 no . .
C36 H50 3.0010 no . .
C37 H47 2.8124 no . .
C37 H48 2.6955 no . .
C37 H49 3.3720 no . .
C37 H54 3.0410 no . .
C38 H40 2.7614 no . .
C38 H41 3.2570 no . .
C38 H45 3.5971 no . .
C38 H53 3.3186 no . .
C38 H54 2.6625 no . .
C38 H57 2.7160 no . .
C39 H40 2.5739 no . .
C39 H41 3.0152 no . .
C39 H50 2.9232 no . .
C39 H57 3.1157 no . .
C40 H42 2.6005 no . .
C40 H43 3.0144 no . .
C40 H53 3.2805 no . .
C40 H54 2.9127 no . .
C41 H40 3.3512 no . .
C41 H41 2.6007 no . .
C41 H42 3.0847 no . .
C41 H44 2.6923 no . .
C41 H45 3.3491 no . .
C41 H46 2.7204 no . .
C41 H51 3.2581 no . .
C41 H52 3.2629 no . .
C42 H41 2.7706 no . .
C42 H44 2.7783 no . .
C42 H46 3.3660 no . .
C42 H53 3.2235 no . .
C43 H52 3.2369 no . .
C44 H50 3.2330 no . .
C44 H53 3.2388 no . .
C44 H62 2.5903 no . .
C44 H63 2.6857 no . .
C45 H51 3.2352 no . .
C45 H62 2.7700 no . .
C45 H63 2.8111 no . .
C46 H42 3.4287 no . .
C46 H46 3.5378 no . .
C46 H48 3.3493 no . .
C46 H50 3.2220 no . .
C47 H40 3.0507 no . .
C47 H42 3.3619 no . .
C47 H43 2.6171 no . .
C47 H47 2.6771 no . .
C47 H48 3.3359 no . .
C47 H49 2.6900 no . .
C47 H55 3.2615 no . .
C47 H56 3.2595 no . .
C48 H43 2.8335 no . .
C48 H47 2.7431 no . .
C48 H49 3.3021 no . .
C48 H57 3.2349 no . .
C49 H56 3.2445 no . .
C50 H54 3.2242 no . .
C50 H57 3.2185 no . .
C51 H55 3.2442 no . .
C52 H40 3.3991 no . .
C52 H45 3.1966 no . .
C52 H49 3.4764 no . .
C52 H54 3.2335 no . .
C53 H55 2.8982 no . .
C53 H56 3.5778 no . .
C53 H58 2.5894 no . .
C53 H61 2.7056 no . .
C54 H59 3.2417 no . .
C54 H60 3.2481 no . .
C55 H61 3.2543 no . .
C56 H60 3.2610 no . .
C57 H58 3.2330 no . .
C57 H61 3.2426 no . .
C58 H59 3.2605 no . .
C59 H58 3.2532 no . .
C60 H59 2.5916 no . .
C60 H60 2.6450 no . .
C61 H52 2.5662 no . .
C61 H66 2.7917 no . .
C61 H67 2.6306 no . .
C62 H68 2.7445 no . .
C62 H69 3.3734 no . .
C62 H70 2.8801 no . .
C62 H71 3.3386 no . .
C63 H62 2.7442 no . .
C63 H63 3.3643 no . .
C63 H70 2.8134 no . .
C63 H71 2.7045 no . .
C64 H64 2.6689 no . .
C64 H65 2.8282 no . .
C64 H72 2.7189 no . .
C64 H73 3.3641 no . .
C64 H74 2.8142 no . .
C64 H75 3.4202 no . .
C65 H64 3.2882 no . .
C65 H65 2.9136 no . .
C65 H66 2.7615 no . .
C65 H67 3.3812 no . .
C65 H74 2.7585 no . .
C65 H75 2.7411 no . .
C66 H68 2.7757 no . .
C66 H69 2.6634 no . .
C66 H76 3.3527 no . .
C66 H77 2.7288 no . .
C66 H78 2.7286 no . .
C67 H68 2.8519 no . .
C67 H69 3.3198 no . .
C67 H70 2.7427 no . .
C67 H71 3.3793 no . .
C68 H72 2.7176 no . .
C68 H73 2.6999 no . .
H1 H3 2.3118 no . .
H1 H4 2.5190 no . .
H1 H5 2.9720 no . .
H1 H7 3.2861 no . .
H1 H11 2.4418 no . .
H2 H3 2.8569 no . .
H2 H4 2.3153 no . .
H2 H5 2.8813 no . .
H2 H6 3.5185 no . .
H2 H7 2.4208 no . .
H2 H11 3.5498 no . .
H2 H15 2.6074 no . .
H3 H8 2.8020 no . .
H3 H9 3.4777 no . .
H3 H10 2.3804 no . .
H3 H14 3.3822 no . .
H4 H8 3.0023 no . .
H4 H10 3.3148 no . .
H4 H18 3.1260 no . .
H5 H11 2.3905 no . .
H6 H11 3.4010 no . .
H6 H14 3.5988 no . .
H6 H15 3.3796 no . .
H7 H15 2.3055 no . .
H8 H18 2.1002 no . .
H9 H14 3.2437 no . .
H9 H18 2.8824 no . .
H10 H14 2.4897 no . .
H10 H18 3.5210 no . .
H11 H12 2.2918 no . .
H13 H14 2.3216 no . .
H13 H23 2.2130 no . .
H13 H24 2.6561 no . .
H15 H16 2.3103 no . .
H17 H18 2.3139 no . .
H19 H20 2.3157 no . .
H21 H22 2.3123 no . .
H23 H25 2.8333 no . .
H23 H26 2.3386 no . .
H23 H27 3.1590 no . .
H23 H28 2.5336 no . .
H24 H25 2.3796 no . .
H24 H26 2.8343 no . .
H24 H27 2.6276 no . .
H24 H28 2.8591 no . .
H25 H27 2.3059 no . .
H25 H28 2.8287 no . .
H25 H29 2.5486 no . .
H25 H30 3.1749 no . .
H26 H27 2.8285 no . .
H26 H28 2.4183 no . .
H26 H29 2.7491 no . .
H26 H30 2.5364 no . .
H27 H29 2.4078 no . .
H27 H30 2.8240 no . .
H27 H31 2.5570 no . .
H27 H32 2.8601 no . .
H28 H29 2.8234 no . .
H28 H30 2.3033 no . .
H28 H31 3.1676 no . .
H28 H32 2.6218 no . .
H29 H31 2.3276 no . .
H29 H32 2.8276 no . .
H29 H33 2.5175 no . .
H29 H34 3.0811 no . .
H30 H31 2.8273 no . .
H30 H32 2.3835 no . .
H30 H33 2.8435 no . .
H30 H34 2.5304 no . .
H31 H33 2.3847 no . .
H31 H34 2.8239 no . .
H31 H35 2.5107 no . .
H31 H36 3.0125 no . .
H32 H33 2.8232 no . .
H32 H34 2.3189 no . .
H32 H35 3.0381 no . .
H32 H36 2.6666 no . .
H33 H35 2.3790 no . .
H33 H36 2.8249 no . .
H33 H37 3.5486 no . .
H33 H38 2.9315 no . .
H33 H39 2.5046 no . .
H34 H35 2.8254 no . .
H34 H36 2.3268 no . .
H34 H37 3.5970 no . .
H34 H38 2.5747 no . .
H34 H39 3.0329 no . .
H35 H37 2.3347 no . .
H35 H38 2.8233 no . .
H35 H39 2.3482 no . .
H36 H37 2.3346 no . .
H36 H38 2.3480 no . .
H36 H39 2.8234 no . .
H40 H42 2.8502 no . .
H40 H43 2.3026 no . .
H40 H44 2.8060 no . .
H40 H45 2.3660 no . .
H40 H46 3.4721 no . .
H40 H50 3.5387 no . .
H40 H57 3.3231 no . .
H41 H42 2.3040 no . .
H41 H43 2.5173 no . .
H41 H44 2.9748 no . .
H41 H45 3.2879 no . .
H41 H50 2.4926 no . .
H42 H47 2.8377 no . .
H42 H48 2.3997 no . .
H42 H49 3.4951 no . .
H42 H53 3.3789 no . .
H42 H54 3.5980 no . .
H43 H47 2.9701 no . .
H43 H48 3.2935 no . .
H43 H54 2.5417 no . .
H44 H50 2.3834 no . .
H45 H57 2.5252 no . .
H46 H50 3.3848 no . .
H46 H57 3.2566 no . .
H47 H54 2.3693 no . .
H48 H53 2.6940 no . .
H49 H53 3.4348 no . .
H49 H54 3.3536 no . .
H50 H51 2.2950 no . .
H52 H53 2.3133 no . .
H52 H62 2.3924 no . .
H52 H63 2.3378 no . .
H54 H55 2.3127 no . .
H56 H57 2.3151 no . .
H58 H59 2.3061 no . .
H60 H61 2.3217 no . .
H62 H64 2.3509 no . .
H62 H65 2.8323 no . .
H62 H66 3.1324 no . .
H62 H67 2.4888 no . .
H63 H64 2.3461 no . .
H63 H65 2.3382 no . .
H63 H67 3.5360 no . .
H64 H66 2.8210 no . .
H64 H67 2.4192 no . .
H64 H68 2.4990 no . .
H64 H69 3.5462 no . .
H64 H70 2.8915 no . .
H65 H66 2.2919 no . .
H65 H67 2.8206 no . .
H65 H68 3.1385 no . .
H65 H70 2.4851 no . .
H65 H71 2.9674 no . .
H66 H68 2.8272 no . .
H66 H69 2.3499 no . .
H66 H70 3.1169 no . .
H66 H71 2.5406 no . .
H67 H68 2.3477 no . .
H67 H69 2.3059 no . .
H67 H71 3.5736 no . .
H68 H70 2.3022 no . .
H68 H71 2.8176 no . .
H68 H72 3.0559 no . .
H68 H74 2.3294 no . .
H68 H75 3.0414 no . .
H69 H70 2.8168 no . .
H69 H71 2.3913 no . .
H69 H72 2.4733 no . .
H69 H73 3.5299 no . .
H69 H74 2.9202 no . .
H70 H72 2.8342 no . .
H70 H73 2.3699 no . .
H70 H74 3.0182 no . .
H70 H75 2.5615 no . .
H71 H72 2.3672 no . .
H71 H73 2.3082 no . .
H71 H75 3.5920 no . .
H72 H74 2.3420 no . .
H72 H75 2.8231 no . .
H72 H76 3.5835 no . .
H72 H77 2.5563 no . .
H72 H78 3.0034 no . .
H73 H74 2.8231 no . .
H73 H75 2.3558 no . .
H73 H76 3.5706 no . .
H73 H77 2.9766 no . .
H73 H78 2.5375 no . .
H74 H76 2.3349 no . .
H74 H77 2.3491 no . .
H74 H78 2.8240 no . .
H75 H76 2.3349 no . .
H75 H77 2.8240 no . .
H75 H78 2.3491 no . .
O1 H8 3.5173 no . 2_586
O1 H9 3.2806 no . 2_586
O1 H18 3.1736 no . 2_586
O1 H56 2.5640 no . 1_565
O1 H61 2.9961 no . 1_565
O2 H12 2.7108 no . 2_485
O2 H46 2.7487 no . 1_565
O2 H69 2.5984 no . .
O3 H47 3.1086 no . .
O3 H49 2.7033 no . 2_576
O3 H54 3.0253 no . .
O4 H10 3.3317 no . 2_586
O4 H13 2.9837 no . 2_586
O4 H14 3.2307 no . 2_586
O4 H58 3.0653 no . 2_676
O4 H59 3.4366 no . 2_676
O4 H60 2.7879 no . 1_565
O5 H13 2.7043 no . 1_545
O5 H23 2.5937 no . 1_545
O6 H30 3.4490 no . 1_545
O6 H32 3.5906 no . 1_545
O6 H34 2.8262 no . 1_545
O6 H44 3.4058 no . 2_475
O6 H50 3.5840 no . 2_475
O7 H8 3.3739 no . 2_576
O7 H18 2.8961 no . 2_576
O7 H74 3.5505 no . 1_645
O8 H21 2.6340 no . 2_676
O8 H22 2.5244 no . 2_676
O8 H24 2.7854 no . 1_645
O8 H27 3.1707 no . 1_645
O8 H68 2.9174 no . 1_645
O8 H74 2.6332 no . 1_645
N1 H56 3.3919 no . 1_565
N2 H16 2.5937 no . 2_676
N2 H32 2.8778 no . 2_586
N2 H52 3.1240 no . 2_576
N2 H60 3.3809 no . 2_666
N2 H63 2.8485 no . 2_576
N3 H23 3.5041 no . 1_545
N4 H3 3.5488 no . 1_645
N4 H4 3.5464 no . 1_645
N4 H8 3.3894 no . 1_645
N4 H20 2.4826 no . 2_666
N4 H52 3.4785 no . 1_645
C2 H42 3.5106 no . .
C3 H59 3.4950 no . 1_465
C5 H37 2.9804 no . 1_645
C5 H56 3.3615 no . 1_565
C6 H9 3.4351 no . 2_586
C6 H59 3.2260 no . 1_465
C6 H61 3.1183 no . 2_576
C7 H56 3.5292 no . 1_565
C8 H25 3.3214 no . 2_485
C8 H67 3.2886 no . .
C8 H72 2.9591 no . 2_485
C9 H12 3.3105 no . 2_485
C9 H25 3.4744 no . 2_485
C9 H66 3.2957 no . .
C9 H67 2.9836 no . .
C9 H69 3.2441 no . .
C9 H69 3.4498 no . 2_485
C9 H71 3.5813 no . 2_485
C9 H72 3.1562 no . 2_485
C10 H12 3.5013 no . 2_485
C10 H46 3.2676 no . 1_565
C10 H67 3.1540 no . .
C10 H69 3.0103 no . .
C11 H46 3.5605 no . 1_565
C11 H57 3.1696 no . 1_565
C11 H58 3.3721 no . 1_465
C11 H67 3.5751 no . .
C12 H56 3.2661 no . 1_565
C12 H57 3.2859 no . 1_565
C13 H9 3.0314 no . 2_586
C14 H9 3.3636 no . 2_586
C14 H42 3.2230 no . .
C14 H60 3.5606 no . 1_565
C14 H61 3.4510 no . 1_565
C15 H42 3.3523 no . .
C15 H43 3.3621 no . .
C15 H47 3.5637 no . .
C15 H60 2.9867 no . 1_565
C16 H47 2.9546 no . .
C16 H49 3.5332 no . 2_576
C16 H54 3.5975 no . .
C17 H9 3.5286 no . 2_586
C17 H47 3.0081 no . .
C17 H48 3.4433 no . .
C17 H49 3.5276 no . 2_576
C18 H9 3.1139 no . 2_586
C18 H48 3.4744 no . .
C19 H13 3.3795 no . 2_586
C19 H49 3.3709 no . 2_576
C19 H60 3.4995 no . 1_565
C20 H49 3.4130 no . 2_576
C21 H48 3.3205 no . 2_576
C21 H49 2.9705 no . 2_576
C21 H53 3.3343 no . 2_576
C21 H54 3.4443 no . .
C21 H55 3.1731 no . .
C22 H52 3.4405 no . 2_576
C22 H53 3.0577 no . 2_576
C22 H55 3.2880 no . .
C23 H28 3.3126 no . 2_586
C23 H52 3.2640 no . 2_576
C23 H53 3.3555 no . 2_576
C24 H20 3.4737 no . 2_676
C24 H27 3.3434 no . 2_586
C24 H28 2.9063 no . 2_586
C24 H55 3.1393 no . 2_676
C25 H13 3.5947 no . 2_586
C25 H20 3.5210 no . 2_676
C25 H23 3.3681 no . 2_586
C25 H24 3.4069 no . 2_586
C25 H58 3.3882 no . 2_676
C26 H28 3.5147 no . 2_586
C26 H32 3.1841 no . 2_586
C26 H52 2.9138 no . 2_576
C26 H63 3.4707 no . 2_576
C27 H22 3.5590 no . 2_586
C27 H46 2.8105 no . 1_565
C27 H69 3.0116 no . .
C28 H11 3.4116 no . 2_485
C28 H12 3.5514 no . 2_485
C28 H46 3.1606 no . 1_565
C28 H51 3.5633 no . 2_485
C28 H69 3.5199 no . .
C28 H72 3.5659 no . .
C29 H21 3.1250 no . 2_586
C29 H77 3.3035 no . .
C30 H50 3.2384 no . 2_485
C30 H51 3.2145 no . 2_485
C30 H77 3.2390 no . .
C31 H39 3.4055 no . 2_395
C31 H63 3.4003 no . 1_565
C32 H39 3.0946 no . 2_395
C32 H41 3.4668 no . 2_485
C32 H50 3.0670 no . 2_485
C32 H63 3.3774 no . 1_565
C32 H65 3.3352 no . 1_565
C33 H33 3.5147 no . 2_395
C33 H39 3.3527 no . 2_395
C33 H41 3.3639 no . 1_465
C33 H43 3.5578 no . 1_465
C33 H65 3.1137 no . 1_565
C34 H5 3.5157 no . 1_465
C34 H7 3.3284 no . 1_465
C34 H33 3.1389 no . 2_395
C34 H40 3.3871 no . 2_485
C34 H65 3.1112 no . 1_565
C34 H70 3.5785 no . 1_565
C34 H77 3.2765 no . 2_395
C34 H78 3.2356 no . 2_395
C36 H33 3.4773 no . 2_485
C36 H35 2.9284 no . 1_645
C36 H39 3.4222 no . 2_485
C37 H2 3.5302 no . .
C37 H35 3.2107 no . 1_645
C39 H23 3.2501 no . 1_545
C39 H26 3.3815 no . 1_545
C39 H66 3.5728 no . 2_475
C39 H71 3.2958 no . 2_475
C40 H19 3.0859 no . 2_576
C40 H47 3.4843 no . 2_576
C42 H1 3.4461 no . .
C42 H30 3.1743 no . 2_485
C42 H34 3.4646 no . 2_485
C42 H51 3.1901 no . 2_475
C43 H1 3.0849 no . .
C43 H30 3.3573 no . 1_545
C43 H30 3.1121 no . 2_485
C43 H50 3.5571 no . 2_475
C43 H51 3.0974 no . 2_475
C44 H1 3.0976 no . .
C44 H30 3.1290 no . 1_545
C44 H34 3.5599 no . 1_545
C45 H1 3.4478 no . .
C45 H4 3.1980 no . .
C45 H28 3.3089 no . 1_545
C45 H30 3.4411 no . 1_545
C46 H4 3.2735 no . .
C46 H28 3.2867 no . 1_545
C47 H17 2.9679 no . 2_576
C48 H17 3.1904 no . 2_576
C48 H19 3.1288 no . .
C49 H17 3.2499 no . 2_576
C49 H18 3.4554 no . 2_576
C49 H19 3.1244 no . .
C49 H21 3.1223 no . 2_676
C50 H17 3.0860 no . 2_576
C50 H18 3.0349 no . 2_576
C50 H74 3.5272 no . 1_645
C50 H75 3.5947 no . 1_645
C50 H76 3.5771 no . 1_645
C51 H6 3.4173 no . 1_545
C51 H14 3.4968 no . 1_545
C51 H17 2.8768 no . 2_576
C51 H18 3.5043 no . 2_576
C51 H75 3.2032 no . 1_645
C51 H76 3.1579 no . 1_645
C52 H17 2.7977 no . 2_576
C52 H76 3.1720 no . 1_645
C53 H22 3.2103 no . 2_676
C53 H68 3.0395 no . 1_645
C53 H74 3.1148 no . 1_645
C54 H64 3.1298 no . 1_645
C54 H68 3.0733 no . 1_645
C55 H22 3.1400 no . 2_676
C55 H64 3.2089 no . 1_645
C55 H67 3.2474 no . 1_645
C55 H68 3.0883 no . 1_645
C56 H3 3.3580 no . 1_645
C56 H10 3.3149 no . 1_645
C56 H62 3.0350 no . 1_645
C56 H64 3.3112 no . 1_645
C56 H67 3.3483 no . 1_645
C57 H62 3.0064 no . 1_645
C57 H64 3.3253 no . 1_645
C58 H8 3.5842 no . 2_576
C58 H16 3.3849 no . 1_545
C58 H64 3.2288 no . 1_645
C59 H8 2.9874 no . 2_576
C59 H64 3.1249 no . 1_645
C60 H3 3.4747 no . 1_645
C60 H20 3.4846 no . 2_666
C60 H62 3.1685 no . 1_645
C61 H32 3.4837 no . 1_545
C61 H34 3.1563 no . 1_545
C61 H36 3.5241 no . 1_545
C62 H34 3.3556 no . 1_545
C62 H36 3.2972 no . 1_545
C62 H38 3.3861 no . 1_545
C63 H12 3.4998 no . .
C64 H24 3.2490 no . .
C65 H38 3.5095 no . 1_545
C65 H78 3.1212 no . 2_385
C66 H5 3.5062 no . 2_485
C66 H25 3.4330 no . .
C66 H73 3.2504 no . 2_385
C66 H78 3.2244 no . 2_385
C67 H25 3.5722 no . .
C67 H27 3.5062 no . .
C67 H56 3.5800 no . 1_465
C67 H73 3.1581 no . 2_385
C68 H5 3.5649 no . 2_485
C68 H27 3.3015 no . .
C68 H29 3.5857 no . .
C68 H31 3.5567 no . .
C68 H37 3.3610 no . 2_395
C68 H38 3.3915 no . 2_395
C68 H39 3.4711 no . 2_395
C68 H73 3.2326 no . 2_385
H1 C42 3.4461 no . .
H1 C43 3.0849 no . .
H1 C44 3.0976 no . .
H1 C45 3.4478 no . .
H1 H51 3.3635 no . .
H2 C37 3.5302 no . .
H2 H37 3.5855 no . 1_645
H2 H41 3.3530 no . .
H2 H42 2.6779 no . .
H3 N4 3.5488 no . 1_465
H3 C56 3.3580 no . 1_465
H3 C60 3.4747 no . 1_465
H3 H52 3.5295 no . .
H3 H59 2.5923 no . 1_465
H3 H62 2.9225 no . .
H4 N4 3.5464 no . 1_465
H4 C45 3.1980 no . .
H4 C46 3.2735 no . .
H4 H42 3.2583 no . .
H4 H48 3.3059 no . .
H4 H52 3.2167 no . .
H4 H53 3.3428 no . .
H5 C34 3.5157 no . 1_645
H5 C66 3.5062 no . 2_485
H5 C68 3.5649 no . 2_485
H5 H37 2.5878 no . 1_645
H5 H72 2.9738 no . 2_485
H5 H73 3.1758 no . 2_485
H5 H77 3.0532 no . 2_485
H5 H78 3.2858 no . 2_485
H6 C51 3.4173 no . 1_565
H6 H37 3.5608 no . 1_645
H6 H56 2.5062 no . 1_565
H6 H70 3.5294 no . 1_655
H6 H73 3.3454 no . 2_485
H6 H75 2.8155 no . 1_655
H7 C34 3.3284 no . 1_645
H7 H36 3.3053 no . 1_645
H7 H37 2.5171 no . 1_645
H7 H38 3.5659 no . 1_645
H8 O1 3.5173 no . 2_586
H8 O7 3.3739 no . 2_576
H8 N4 3.3894 no . 1_465
H8 C58 3.5842 no . 2_576
H8 C59 2.9874 no . 2_576
H8 H59 3.2786 no . 1_465
H8 H60 3.5544 no . 2_576
H8 H61 2.4628 no . 2_576
H9 O1 3.2806 no . 2_586
H9 C6 3.4351 no . 2_586
H9 C13 3.0314 no . 2_586
H9 C14 3.3636 no . 2_586
H9 C17 3.5286 no . 2_586
H9 C18 3.1139 no . 2_586
H9 H9 2.6846 no . 2_586
H9 H18 3.4138 no . 2_586
H9 H61 3.1160 no . 2_576
H10 O4 3.3317 no . 2_586
H10 C56 3.3149 no . 1_465
H10 H59 2.4372 no . 1_465
H10 H60 3.3493 no . 2_576
H10 H61 3.3297 no . 2_576
H11 C28 3.4116 no . 2_485
H11 H25 2.6201 no . 2_485
H11 H26 3.3389 no . 2_485
H11 H29 3.5562 no . 2_485
H11 H72 2.6990 no . 2_485
H12 O2 2.7108 no . 2_485
H12 C9 3.3105 no . 2_485
H12 C10 3.5013 no . 2_485
H12 C28 3.5514 no . 2_485
H12 C63 3.4998 no . .
H12 H12 2.5917 no . 2_485
H12 H25 2.9379 no . 2_485
H12 H26 3.5722 no . 2_485
H12 H66 3.0856 no . .
H12 H67 3.2171 no . .
H12 H69 3.0857 no . .
H12 H69 2.7922 no . 2_485
H12 H71 3.5105 no . 2_485
H12 H72 3.0443 no . 2_485
H13 O4 2.9837 no . 2_586
H13 O5 2.7043 no . 1_565
H13 C19 3.3795 no . 2_586
H13 C25 3.5947 no . 2_586
H13 H22 3.2131 no . 2_586
H13 H46 3.3990 no . 1_565
H13 H57 3.0745 no . 1_565
H13 H58 3.1224 no . 1_465
H14 O4 3.2307 no . 2_586
H14 C51 3.4968 no . 1_565
H14 H17 3.4699 no . 2_586
H14 H56 3.0275 no . 1_565
H14 H57 3.2484 no . 1_565
H14 H59 3.5107 no . 1_465
H15 H36 3.5939 no . 1_645
H15 H42 3.3931 no . .
H15 H61 3.1534 no . 1_565
H16 N2 2.5937 no . 2_676
H16 C58 3.3849 no . 1_565
H16 H36 3.4936 no . 1_645
H16 H42 3.5790 no . .
H16 H43 3.2096 no . .
H16 H60 2.6572 no . 1_565
H17 C47 2.9679 no . 2_576
H17 C48 3.1904 no . 2_576
H17 C49 3.2499 no . 2_576
H17 C50 3.0860 no . 2_576
H17 C51 2.8768 no . 2_576
H17 C52 2.7977 no . 2_576
H17 H14 3.4699 no . 2_586
H17 H47 3.1388 no . .
H17 H49 2.9758 no . 2_576
H17 H56 3.3380 no . 2_576
H17 H57 3.2170 no . 2_576
H18 O1 3.1736 no . 2_586
H18 O7 2.8961 no . 2_576
H18 C49 3.4554 no . 2_576
H18 C50 3.0349 no . 2_576
H18 C51 3.5043 no . 2_576
H18 H9 3.4138 no . 2_586
H18 H61 3.5141 no . 2_576
H19 C40 3.0859 no . 2_576
H19 C48 3.1288 no . .
H19 C49 3.1244 no . .
H19 H47 3.5889 no . 2_576
H19 H48 2.8868 no . 2_576
H19 H49 2.4531 no . 2_576
H19 H54 2.5946 no . .
H19 H55 2.5949 no . .
H20 N4 2.4826 no . 2_666
H20 C24 3.4737 no . 2_676
H20 C25 3.5210 no . 2_676
H20 C60 3.4846 no . 2_666
H20 H52 3.2669 no . 2_576
H20 H53 3.2142 no . 2_576
H20 H55 2.8280 no . .
H21 O8 2.6340 no . 2_676
H21 C29 3.1250 no . 2_586
H21 C49 3.1223 no . 2_676
H21 H24 3.4429 no . 2_586
H21 H27 2.6885 no . 2_586
H21 H28 2.6579 no . 2_586
H21 H55 2.5422 no . 2_676
H22 O8 2.5244 no . 2_676
H22 C27 3.5590 no . 2_586
H22 C53 3.2103 no . 2_676
H22 C55 3.1400 no . 2_676
H22 H13 3.2131 no . 2_586
H22 H23 3.2568 no . 2_586
H22 H24 2.9486 no . 2_586
H22 H58 2.4655 no . 2_676
H23 O5 2.5937 no . 1_565
H23 N3 3.5041 no . 1_565
H23 C25 3.3681 no . 2_586
H23 C39 3.2501 no . 1_565
H23 H22 3.2568 no . 2_586
H23 H46 2.3446 no . 1_565
H24 O8 2.7854 no . 1_465
H24 C25 3.4069 no . 2_586
H24 C64 3.2490 no . .
H24 H21 3.4429 no . 2_586
H24 H22 2.9486 no . 2_586
H24 H58 2.9622 no . 1_465
H24 H68 2.9379 no . .
H24 H69 2.6527 no . .
H24 H74 3.2155 no . .
H25 C8 3.3214 no . 2_485
H25 C9 3.4744 no . 2_485
H25 C66 3.4330 no . .
H25 C67 3.5722 no . .
H25 H11 2.6201 no . 2_485
H25 H12 2.9379 no . 2_485
H25 H69 3.0061 no . .
H25 H72 2.6430 no . .
H25 H74 3.1636 no . .
H25 H77 3.0539 no . .
H26 C39 3.3815 no . 1_565
H26 H11 3.3389 no . 2_485
H26 H12 3.5722 no . 2_485
H26 H44 3.3836 no . 1_565
H26 H46 2.5987 no . 1_565
H26 H51 2.7409 no . 2_485
H27 O8 3.1707 no . 1_465
H27 C24 3.3434 no . 2_586
H27 C67 3.5062 no . .
H27 C68 3.3015 no . .
H27 H21 2.6885 no . 2_586
H27 H74 2.8700 no . .
H27 H76 3.2481 no . .
H27 H77 2.7845 no . .
H28 C23 3.3126 no . 2_586
H28 C24 2.9063 no . 2_586
H28 C26 3.5147 no . 2_586
H28 C45 3.3089 no . 1_565
H28 C46 3.2867 no . 1_565
H28 H21 2.6579 no . 2_586
H28 H52 3.4053 no . 1_565
H28 H53 3.3590 no . 1_565
H29 C68 3.5857 no . .
H29 H11 3.5562 no . 2_485
H29 H37 3.4048 no . 2_395
H29 H39 3.3952 no . 2_395
H29 H50 3.1340 no . 2_485
H29 H51 3.1420 no . 2_485
H29 H77 2.6581 no . .
H30 O6 3.4490 no . 1_565
H30 C42 3.1743 no . 2_485
H30 C43 3.3573 no . 1_565
H30 C43 3.1121 no . 2_485
H30 C44 3.1290 no . 1_565
H30 C45 3.4411 no . 1_565
H30 H50 2.5962 no . 2_485
H30 H51 2.4778 no . 2_485
H31 C68 3.5567 no . .
H31 H39 2.9372 no . 2_395
H31 H40 3.2158 no . 1_465
H31 H43 3.2122 no . 1_465
H31 H76 3.1803 no . .
H31 H77 3.0296 no . .
H32 O6 3.5906 no . 1_565
H32 N2 2.8778 no . 2_586
H32 C26 3.1841 no . 2_586
H32 C61 3.4837 no . 1_565
H32 H52 3.3692 no . 1_565
H32 H63 2.6763 no . 1_565
H33 C33 3.5147 no . 2_395
H33 C34 3.1389 no . 2_395
H33 C36 3.4773 no . 2_485
H33 H35 3.0292 no . 2_395
H33 H37 3.2142 no . 2_395
H33 H39 2.4555 no . 2_395
H33 H40 3.4904 no . 2_485
H33 H41 2.6848 no . 2_485
H33 H50 2.7761 no . 2_485
H34 O6 2.8262 no . 1_565
H34 C42 3.4646 no . 2_485
H34 C44 3.5599 no . 1_565
H34 C61 3.1563 no . 1_565
H34 C62 3.3556 no . 1_565
H34 H41 3.4063 no . 2_485
H34 H44 2.9363 no . 2_485
H34 H50 2.5359 no . 2_485
H34 H63 2.8793 no . 1_565
H34 H65 2.6824 no . 1_565
H35 C36 2.9284 no . 1_465
H35 C37 3.2107 no . 1_465
H35 H33 3.0292 no . 2_395
H35 H39 2.8662 no . 2_395
H35 H40 2.8979 no . 1_465
H35 H41 2.4246 no . 1_465
H35 H42 3.4114 no . 1_465
H35 H43 2.8197 no . 1_465
H36 C61 3.5241 no . 1_565
H36 C62 3.2972 no . 1_565
H36 H7 3.3053 no . 1_465
H36 H15 3.5939 no . 1_465
H36 H16 3.4936 no . 1_465
H36 H43 3.4433 no . 1_465
H36 H63 2.9409 no . 1_565
H36 H64 3.3222 no . 1_565
H36 H65 2.6649 no . 1_565
H37 C5 2.9804 no . 1_465
H37 C68 3.3610 no . 2_395
H37 H2 3.5855 no . 1_465
H37 H5 2.5878 no . 1_465
H37 H6 3.5608 no . 1_465
H37 H7 2.5171 no . 1_465
H37 H29 3.4048 no . 2_395
H37 H33 3.2142 no . 2_395
H37 H65 3.4982 no . 1_565
H37 H70 3.5047 no . 1_565
H37 H77 2.8875 no . 2_395
H37 H78 3.0159 no . 2_395
H38 C62 3.3861 no . 1_565
H38 C65 3.5095 no . 1_565
H38 C68 3.3915 no . 2_395
H38 H7 3.5659 no . 1_465
H38 H40 3.1330 no . 2_485
H38 H44 3.1276 no . 2_485
H38 H45 3.3084 no . 2_485
H38 H65 2.4255 no . 1_565
H38 H70 2.8141 no . 1_565
H38 H71 3.3079 no . 1_565
H38 H76 3.4970 no . 2_395
H38 H77 3.3238 no . 2_395
H38 H78 2.8360 no . 2_395
H39 C31 3.4055 no . 2_395
H39 C32 3.0946 no . 2_395
H39 C33 3.3527 no . 2_395
H39 C36 3.4222 no . 2_485
H39 C68 3.4711 no . 2_395
H39 H29 3.3952 no . 2_395
H39 H31 2.9372 no . 2_395
H39 H33 2.4555 no . 2_395
H39 H35 2.8662 no . 2_395
H39 H39 3.3461 no . 2_395
H39 H40 2.7675 no . 2_485
H39 H41 3.1841 no . 2_485
H39 H76 3.4293 no . 2_395
H39 H77 3.0849 no . 2_395
H39 H78 3.3350 no . 2_395
H40 C34 3.3871 no . 2_485
H40 H31 3.2158 no . 1_645
H40 H33 3.4904 no . 2_485
H40 H35 2.8979 no . 1_645
H40 H38 3.1330 no . 2_485
H40 H39 2.7675 no . 2_485
H40 H76 3.0372 no . 1_645
H41 C32 3.4668 no . 2_485
H41 C33 3.3639 no . 1_645
H41 H2 3.3530 no . .
H41 H33 2.6848 no . 2_485
H41 H34 3.4063 no . 2_485
H41 H35 2.4246 no . 1_645
H41 H39 3.1841 no . 2_485
H42 C2 3.5106 no . .
H42 C14 3.2230 no . .
H42 C15 3.3523 no . .
H42 H2 2.6779 no . .
H42 H4 3.2583 no . .
H42 H15 3.3931 no . .
H42 H16 3.5790 no . .
H42 H35 3.4114 no . 1_645
H43 C15 3.3621 no . .
H43 C33 3.5578 no . 1_645
H43 H16 3.2096 no . .
H43 H31 3.2122 no . 1_645
H43 H35 2.8197 no . 1_645
H43 H36 3.4433 no . 1_645
H44 O6 3.4058 no . 2_475
H44 H26 3.3836 no . 1_545
H44 H34 2.9363 no . 2_485
H44 H38 3.1276 no . 2_485
H44 H65 3.2265 no . 2_475
H44 H66 3.0472 no . 2_475
H44 H71 3.2284 no . 2_475
H45 H38 3.3084 no . 2_485
H45 H71 2.7057 no . 2_475
H45 H76 3.4755 no . 1_645
H45 H78 3.5925 no . 1_645
H46 O2 2.7487 no . 1_545
H46 C10 3.2676 no . 1_545
H46 C11 3.5605 no . 1_545
H46 C27 2.8105 no . 1_545
H46 C28 3.1606 no . 1_545
H46 H13 3.3990 no . 1_545
H46 H23 2.3446 no . 1_545
H46 H26 2.5987 no . 1_545
H46 H66 3.4557 no . 2_475
H46 H71 3.4624 no . 2_475
H47 O3 3.1086 no . .
H47 C15 3.5637 no . .
H47 C16 2.9546 no . .
H47 C17 3.0081 no . .
H47 C40 3.4843 no . 2_576
H47 H17 3.1388 no . .
H47 H19 3.5889 no . 2_576
H47 H47 3.0208 no . 2_576
H47 H49 3.0490 no . 2_576
H48 C17 3.4433 no . .
H48 C18 3.4744 no . .
H48 C21 3.3205 no . 2_576
H48 H4 3.3059 no . .
H48 H19 2.8868 no . 2_576
H49 O3 2.7033 no . 2_576
H49 C16 3.5332 no . 2_576
H49 C17 3.5276 no . 2_576
H49 C19 3.3709 no . 2_576
H49 C20 3.4130 no . 2_576
H49 C21 2.9705 no . 2_576
H49 H17 2.9758 no . 2_576
H49 H19 2.4531 no . 2_576
H49 H47 3.0490 no . 2_576
H49 H54 3.5172 no . 2_576
H50 O6 3.5840 no . 2_475
H50 C30 3.2384 no . 2_485
H50 C32 3.0670 no . 2_485
H50 C43 3.5571 no . 2_475
H50 H29 3.1340 no . 2_485
H50 H30 2.5962 no . 2_485
H50 H33 2.7761 no . 2_485
H50 H34 2.5359 no . 2_485
H50 H51 3.1642 no . 2_475
H51 C28 3.5633 no . 2_485
H51 C30 3.2145 no . 2_485
H51 C42 3.1901 no . 2_475
H51 C43 3.0974 no . 2_475
H51 H1 3.3635 no . .
H51 H26 2.7409 no . 2_485
H51 H29 3.1420 no . 2_485
H51 H30 2.4778 no . 2_485
H51 H50 3.1642 no . 2_475
H51 H51 3.0120 no . 2_475
H52 N2 3.1240 no . 2_576
H52 N4 3.4785 no . 1_465
H52 C22 3.4405 no . 2_576
H52 C23 3.2640 no . 2_576
H52 C26 2.9138 no . 2_576
H52 H3 3.5295 no . .
H52 H4 3.2167 no . .
H52 H20 3.2669 no . 2_576
H52 H28 3.4053 no . 1_545
H52 H32 3.3692 no . 1_545
H53 C21 3.3343 no . 2_576
H53 C22 3.0577 no . 2_576
H53 C23 3.3555 no . 2_576
H53 H4 3.3428 no . .
H53 H20 3.2142 no . 2_576
H53 H28 3.3590 no . 1_545
H54 O3 3.0253 no . .
H54 C16 3.5975 no . .
H54 C21 3.4443 no . .
H54 H19 2.5946 no . .
H54 H49 3.5172 no . 2_576
H55 C21 3.1731 no . .
H55 C22 3.2880 no . .
H55 C24 3.1393 no . 2_676
H55 H19 2.5949 no . .
H55 H20 2.8280 no . .
H55 H21 2.5422 no . 2_676
H56 O1 2.5640 no . 1_545
H56 N1 3.3919 no . 1_545
H56 C5 3.3615 no . 1_545
H56 C7 3.5292 no . 1_545
H56 C12 3.2661 no . 1_545
H56 C67 3.5800 no . 1_645
H56 H6 2.5062 no . 1_545
H56 H14 3.0275 no . 1_545
H56 H17 3.3380 no . 2_576
H56 H75 2.8418 no . 1_645
H56 H76 3.3798 no . 1_645
H57 C11 3.1696 no . 1_545
H57 C12 3.2859 no . 1_545
H57 H13 3.0745 no . 1_545
H57 H14 3.2484 no . 1_545
H57 H17 3.2170 no . 2_576
H57 H76 3.4060 no . 1_645
H58 O4 3.0653 no . 2_676
H58 C11 3.3721 no . 1_645
H58 C25 3.3882 no . 2_676
H58 H13 3.1224 no . 1_645
H58 H22 2.4655 no . 2_676
H58 H24 2.9622 no . 1_645
H58 H67 3.1590 no . 1_645
H58 H68 2.9558 no . 1_645
H59 O4 3.4366 no . 2_676
H59 C3 3.4950 no . 1_645
H59 C6 3.2260 no . 1_645
H59 H3 2.5923 no . 1_645
H59 H8 3.2786 no . 1_645
H59 H10 2.4372 no . 1_645
H59 H14 3.5107 no . 1_645
H59 H60 3.5277 no . 2_666
H59 H62 3.0560 no . 1_645
H59 H67 3.3372 no . 1_645
H60 O4 2.7879 no . 1_545
H60 N2 3.3809 no . 2_666
H60 C14 3.5606 no . 1_545
H60 C15 2.9867 no . 1_545
H60 C19 3.4995 no . 1_545
H60 H8 3.5544 no . 2_576
H60 H10 3.3493 no . 2_576
H60 H16 2.6572 no . 1_545
H60 H59 3.5277 no . 2_666
H61 O1 2.9961 no . 1_545
H61 C6 3.1183 no . 2_576
H61 C14 3.4510 no . 1_545
H61 H8 2.4628 no . 2_576
H61 H9 3.1160 no . 2_576
H61 H10 3.3297 no . 2_576
H61 H15 3.1534 no . 1_545
H61 H18 3.5141 no . 2_576
H61 H64 3.5706 no . 1_645
H62 C56 3.0350 no . 1_465
H62 C57 3.0064 no . 1_465
H62 C60 3.1685 no . 1_465
H62 H3 2.9225 no . .
H62 H59 3.0560 no . 1_465
H63 N2 2.8485 no . 2_576
H63 C26 3.4707 no . 2_576
H63 C31 3.4003 no . 1_545
H63 C32 3.3774 no . 1_545
H63 H32 2.6763 no . 1_545
H63 H34 2.8793 no . 1_545
H63 H36 2.9409 no . 1_545
H64 C54 3.1298 no . 1_465
H64 C55 3.2089 no . 1_465
H64 C56 3.3112 no . 1_465
H64 C57 3.3253 no . 1_465
H64 C58 3.2288 no . 1_465
H64 C59 3.1249 no . 1_465
H64 H36 3.3222 no . 1_545
H64 H61 3.5706 no . 1_465
H65 C32 3.3352 no . 1_545
H65 C33 3.1137 no . 1_545
H65 C34 3.1112 no . 1_545
H65 H34 2.6824 no . 1_545
H65 H36 2.6649 no . 1_545
H65 H37 3.4982 no . 1_545
H65 H38 2.4255 no . 1_545
H65 H44 3.2265 no . 2_475
H66 C9 3.2957 no . .
H66 C39 3.5728 no . 2_475
H66 H12 3.0856 no . .
H66 H44 3.0472 no . 2_475
H66 H46 3.4557 no . 2_475
H67 C8 3.2886 no . .
H67 C9 2.9836 no . .
H67 C10 3.1540 no . .
H67 C11 3.5751 no . .
H67 C55 3.2474 no . 1_465
H67 C56 3.3483 no . 1_465
H67 H12 3.2171 no . .
H67 H58 3.1590 no . 1_465
H67 H59 3.3372 no . 1_465
H68 O8 2.9174 no . 1_465
H68 C53 3.0395 no . 1_465
H68 C54 3.0733 no . 1_465
H68 C55 3.0883 no . 1_465
H68 H24 2.9379 no . .
H68 H58 2.9558 no . 1_465
H69 O2 2.5984 no . .
H69 C9 3.2441 no . .
H69 C9 3.4498 no . 2_485
H69 C10 3.0103 no . .
H69 C27 3.0116 no . .
H69 C28 3.5199 no . .
H69 H12 3.0857 no . .
H69 H12 2.7922 no . 2_485
H69 H24 2.6527 no . .
H69 H25 3.0061 no . .
H70 C34 3.5785 no . 1_545
H70 H6 3.5294 no . 1_455
H70 H37 3.5047 no . 1_545
H70 H38 2.8141 no . 1_545
H70 H78 2.7050 no . 2_385
H71 C9 3.5813 no . 2_485
H71 C39 3.2958 no . 2_475
H71 H12 3.5105 no . 2_485
H71 H38 3.3079 no . 1_545
H71 H44 3.2284 no . 2_475
H71 H45 2.7057 no . 2_475
H71 H46 3.4624 no . 2_475
H71 H78 2.9932 no . 2_385
H72 C8 2.9591 no . 2_485
H72 C9 3.1562 no . 2_485
H72 C28 3.5659 no . .
H72 H5 2.9738 no . 2_485
H72 H11 2.6990 no . 2_485
H72 H12 3.0443 no . 2_485
H72 H25 2.6430 no . .
H73 C66 3.2504 no . 2_385
H73 C67 3.1581 no . 2_385
H73 C68 3.2326 no . 2_385
H73 H5 3.1758 no . 2_485
H73 H6 3.3454 no . 2_485
H73 H73 2.5710 no . 2_385
H73 H75 2.7322 no . 2_385
H73 H78 2.5508 no . 2_385
H74 O7 3.5505 no . 1_465
H74 O8 2.6332 no . 1_465
H74 C50 3.5272 no . 1_465
H74 C53 3.1148 no . 1_465
H74 H24 3.2155 no . .
H74 H25 3.1636 no . .
H74 H27 2.8700 no . .
H75 C50 3.5947 no . 1_465
H75 C51 3.2032 no . 1_465
H75 H6 2.8155 no . 1_455
H75 H56 2.8418 no . 1_465
H75 H73 2.7322 no . 2_385
H76 C50 3.5771 no . 1_465
H76 C51 3.1579 no . 1_465
H76 C52 3.1720 no . 1_465
H76 H27 3.2481 no . .
H76 H31 3.1803 no . .
H76 H38 3.4970 no . 2_395
H76 H39 3.4293 no . 2_395
H76 H40 3.0372 no . 1_465
H76 H45 3.4755 no . 1_465
H76 H56 3.3798 no . 1_465
H76 H57 3.4060 no . 1_465
H77 C29 3.3035 no . .
H77 C30 3.2390 no . .
H77 C34 3.2765 no . 2_395
H77 H5 3.0532 no . 2_485
H77 H25 3.0539 no . .
H77 H27 2.7845 no . .
H77 H29 2.6581 no . .
H77 H31 3.0296 no . .
H77 H37 2.8875 no . 2_395
H77 H38 3.3238 no . 2_395
H77 H39 3.0849 no . 2_395
H78 C34 3.2356 no . 2_395
H78 C65 3.1212 no . 2_385
H78 C66 3.2244 no . 2_385
H78 H5 3.2858 no . 2_485
H78 H37 3.0159 no . 2_395
H78 H38 2.8360 no . 2_395
H78 H39 3.3350 no . 2_395
H78 H45 3.5925 no . 1_465
H78 H70 2.7050 no . 2_385
H78 H71 2.9932 no . 2_385
H78 H73 2.5508 no . 2_385

#==============================================================================

#==============================================================================
# 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
#==============================================================================
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
