# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1029722'
_audit_update_record             
;
2014-10-17 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT113_1                   
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space group. P-1 Check
RESPONSE: Apparent pseudo-symmetry does not result in stable refinement
 if accounted for.
;

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

_chemical_formula_sum            'C21 H21 I N O3'
_chemical_formula_moiety         'C21 H21 I N O3'
_chemical_formula_weight         462.31
_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                   11.5839(13)
_cell_length_b                   15.7615(16)
_cell_length_c                   32.762(3)
_cell_angle_alpha                91.604(3)
_cell_angle_beta                 91.020(3)
_cell_angle_gamma                101.055(3)
_cell_volume                     5866.7(10)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    6879
_cell_measurement_theta_min      0.95
_cell_measurement_theta_max      12.70
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2772.00
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.890

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 11.628
_diffrn_reflns_number            114568
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_theta_max         25.389
_diffrn_reflns_theta_min         1.244
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       39
_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             21380
_reflns_number_gt                6712
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0924
_refine_ls_number_restraints     108
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         21380
_refine_ls_number_parameters     1478
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0547P)²+2.4315P] 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         0.89
_refine_diff_density_min         -0.84
_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)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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
I21 I 1.05160(4) 1.17861(3) 0.32414(2) 0.02656(12) Uani 1 2 d . . .
I51 I 0.61506(4) 0.48805(3) 0.67586(2) 0.02653(12) Uani 1 2 d . . .
I81 I 0.28178(4) 0.15474(3) 0.67584(2) 0.02656(12) Uani 1 2 d . . .
I111 I 1.03622(4) 1.41535(3) -0.17973(2) 0.03208(13) Uani 1 2 d . . .
I141 I 0.70287(4) 1.08201(3) -0.17971(2) 0.03204(13) Uani 1 2 d . . .
I171 I 1.36949(4) 0.74867(3) -0.17974(2) 0.03196(13) Uani 1 2 d . . .
O1 O 0.3627(4) 0.8060(3) 0.72874(12) 0.0330(12) Uani 1 2 d . . .
O10 O 0.4609(4) 0.8848(3) 0.57233(13) 0.0455(14) Uani 1 2 d . . .
O11 O 0.6547(4) 0.9026(3) 0.58865(12) 0.0296(12) Uani 1 2 d . . .
O31 O 1.3046(4) 0.8609(3) 0.27101(13) 0.0342(12) Uani 1 2 d . . .
O40 O 1.2059(5) 0.7817(3) 0.42764(14) 0.0475(15) Uani 1 2 d . . .
O41 O 1.0120(4) 0.7640(3) 0.41121(11) 0.0300(12) Uani 1 2 d . . .
O61 O 0.9709(4) 0.5274(3) 0.27120(12) 0.0335(12) Uani 1 2 d . . .
O70 O 0.8730(5) 0.4486(3) 0.42779(14) 0.0489(15) Uani 1 2 d . . .
O71 O 0.6786(4) 0.4307(3) 0.41132(12) 0.0315(12) Uani 1 2 d . . .
O91 O 0.7988(4) 0.8613(3) 0.23190(12) 0.0354(12) Uani 1 2 d . . .
O100 O 0.8792(7) 0.9539(4) 0.07653(17) 0.098(3) Uani 1 2 d . . .
O101 O 0.8184(5) 1.0776(3) 0.08995(12) 0.0416(14) Uani 1 2 d . . .
O121 O 0.4657(4) 0.5278(3) 0.23186(12) 0.0343(12) Uani 1 2 d . . .
O130 O 0.5455(7) 0.6205(4) 0.07675(17) 0.097(3) Uani 1 2 d . . .
O131 O 0.4844(5) 0.7443(3) 0.09011(12) 0.0417(14) Uani 1 2 d . . .
O151 O 1.1320(4) 0.1943(3) 0.23200(12) 0.0343(12) Uani 1 2 d . . .
O160 O 1.2160(8) 0.2880(5) 0.07685(17) 0.109(3) Uani 1 2 d . . .
O161 O 1.1520(5) 0.4104(3) 0.08988(12) 0.0427(14) Uani 1 2 d . . .
N1 N 0.4369(5) 0.8245(3) 0.70050(15) 0.0255(14) Uani 1 2 d . . .
N31 N 1.2288(5) 0.8422(4) 0.29873(14) 0.0238(13) Uani 1 2 d . . .
N61 N 0.8966(5) 0.5088(3) 0.29936(15) 0.0254(14) Uani 1 2 d . . .
N91 N 0.7968(5) 0.9154(4) 0.20371(15) 0.0288(14) Uani 1 2 d . . .
N121 N 0.4637(5) 0.5818(4) 0.20366(15) 0.0284(14) Uani 1 2 d . . .
N151 N 1.1301(5) 0.2483(4) 0.20365(15) 0.0275(14) Uani 1 2 d . . .
C2 C 0.4011(6) 0.8399(4) 0.65813(17) 0.0224(16) Uani 1 2 d . . .
C3 C 0.5221(6) 0.8565(4) 0.63973(17) 0.0212(16) Uani 1 2 d . . .
C4 C 0.6067(6) 0.8479(4) 0.66577(18) 0.0238(16) Uani 1 2 d . . .
C5 C 0.5639(6) 0.8253(4) 0.70755(18) 0.0240(16) Uani 1 2 d . . .
C6 C 0.3400(6) 0.9171(4) 0.65776(19) 0.0339(19) Uani 1 2 d . . .
C7 C 0.3204(6) 0.7579(4) 0.6411(2) 0.041(2) Uani 1 2 d . . .
C8 C 0.6162(6) 0.8950(4) 0.73965(18) 0.0322(18) Uani 1 2 d . . .
C9 C 0.5824(6) 0.7360(4) 0.71976(19) 0.0347(19) Uani 1 2 d . . .
C10 C 0.5378(6) 0.8817(4) 0.5970(2) 0.0275(17) Uani 1 2 d . . .
C10A C 0.8719(17) 1.0710(13) 0.0185(5) 0.029(5) Uiso 0.322(3) 2 d . . .
C10B C 0.8859(19) 1.1196(14) -0.0163(6) 0.033(5) Uiso 0.322(3) 2 d . . .
C10C C 0.9144(17) 1.2535(13) 0.0237(5) 0.025(5) Uiso 0.322(3) 2 d . . .
C10D C 0.8724(18) 1.2041(13) 0.0569(6) 0.028(5) Uiso 0.322(3) 2 d . . .
C12 C 0.6966(6) 0.9389(4) 0.55203(17) 0.0251(17) Uani 1 2 d . . .
C13 C 0.6483(6) 1.0008(4) 0.53231(18) 0.0309(18) Uani 1 2 d . . .
C13A C 0.524(2) 0.7406(14) 0.0174(6) 0.031(5) Uiso 0.322(3) 2 d . . .
C13B C 0.5707(16) 0.7851(12) -0.0158(5) 0.020(4) Uiso 0.322(3) 2 d . . .
C13C C 0.5778(19) 0.9193(14) 0.0230(6) 0.032(5) Uiso 0.322(3) 2 d . . .
C13D C 0.5454(18) 0.8728(13) 0.0576(6) 0.027(5) Uiso 0.322(3) 2 d . . .
C14 C 0.7040(6) 1.0386(4) 0.49830(18) 0.0286(17) Uani 1 2 d . . .
C15 C 0.8054(6) 1.0151(4) 0.48379(19) 0.0255(16) Uani 1 2 d . . .
C16 C 0.8501(6) 0.9514(4) 0.50408(17) 0.0254(16) Uani 1 2 d . . .
C16A C 1.190(2) 0.4055(14) 0.0178(6) 0.032(5) Uiso 0.322(3) 2 d . . .
C16B C 1.229(2) 0.4549(15) -0.0171(7) 0.034(6) Uiso 0.322(3) 2 d . . .
C16C C 1.244(2) 0.5853(15) 0.0220(6) 0.035(6) Uiso 0.322(3) 2 d . . .
C16D C 1.2116(18) 0.5425(13) 0.0577(6) 0.026(5) Uiso 0.322(3) 2 d . . .
C17 C 0.7963(6) 0.9144(4) 0.53835(18) 0.0271(17) Uani 1 2 d . . .
C18 C 0.8650(6) 1.0552(5) 0.44746(18) 0.0250(16) Uani 1 2 d . . .
C19 C 0.8885(6) 1.1448(4) 0.44292(18) 0.0270(17) Uani 1 2 d . . .
C20 C 0.9439(6) 1.1809(4) 0.40868(18) 0.0265(16) Uani 1 2 d . . .
C21 C 0.9782(6) 1.1283(4) 0.37837(18) 0.0242(16) Uani 1 2 d . . .
C22 C 0.9575(6) 1.0397(4) 0.38292(17) 0.0286(17) Uani 1 2 d . . .
C23 C 0.9011(6) 1.0042(5) 0.41735(18) 0.0310(18) Uani 1 2 d . . .
C32 C 1.2654(6) 0.8273(4) 0.34106(18) 0.0248(16) Uani 1 2 d . . .
C33 C 1.1450(6) 0.8106(4) 0.36094(17) 0.0209(16) Uani 1 2 d . . .
C34 C 1.0602(6) 0.8186(4) 0.33435(16) 0.0242(16) Uani 1 2 d . . .
C35 C 1.1028(6) 0.8413(4) 0.29277(17) 0.0234(16) Uani 1 2 d . . .
C36 C 1.3461(6) 0.9086(4) 0.35965(18) 0.0374(19) Uani 1 2 d . . .
C37 C 1.3261(6) 0.7496(4) 0.34186(19) 0.0312(17) Uani 1 2 d . . .
C38 C 1.0847(6) 0.9309(4) 0.27992(19) 0.0322(18) Uani 1 2 d . . .
C39 C 1.0503(6) 0.7722(4) 0.26040(16) 0.0302(17) Uani 1 2 d . . .
C40 C 1.1284(7) 0.7852(4) 0.40372(18) 0.0270(17) Uani 1 2 d . . .
C42 C 0.9704(6) 0.7277(4) 0.44788(18) 0.0258(17) Uani 1 2 d . . .
C43 C 0.8699(6) 0.7522(4) 0.46164(18) 0.0265(17) Uani 1 2 d . . .
C44 C 0.8157(6) 0.7152(4) 0.49592(18) 0.0263(17) Uani 1 2 d . . .
C45 C 0.8611(6) 0.6518(4) 0.51634(18) 0.0265(17) Uani 1 2 d . . .
C46 C 0.9633(6) 0.6278(4) 0.50146(19) 0.0302(18) Uani 1 2 d . . .
C47 C 1.0179(6) 0.6656(4) 0.46773(19) 0.0332(19) Uani 1 2 d . . .
C48 C 0.8012(6) 0.6118(4) 0.55266(18) 0.0253(17) Uani 1 2 d . . .
C49 C 0.7652(6) 0.6625(4) 0.58289(19) 0.0307(18) Uani 1 2 d . . .
C50 C 0.7089(6) 0.6273(4) 0.61755(19) 0.0307(18) Uani 1 2 d . . .
C51 C 0.6897(6) 0.5388(4) 0.62146(17) 0.0223(16) Uani 1 2 d . . .
C52 C 0.7230(6) 0.4852(4) 0.59134(18) 0.0276(17) Uani 1 2 d . . .
C53 C 0.7788(6) 0.5221(4) 0.55714(18) 0.0270(17) Uani 1 2 d . . .
C62 C 0.9323(6) 0.4940(4) 0.34177(17) 0.0219(16) Uani 1 2 d . . .
C63 C 0.8111(6) 0.4767(4) 0.36034(18) 0.0232(16) Uani 1 2 d . . .
C64 C 0.7262(6) 0.4850(4) 0.33435(18) 0.0254(17) Uani 1 2 d . . .
C65 C 0.7691(6) 0.5082(4) 0.29240(18) 0.0239(16) Uani 1 2 d . . .
C66 C 1.0131(6) 0.5755(4) 0.35899(19) 0.0380(19) Uani 1 2 d . . .
C67 C 0.9927(6) 0.4163(4) 0.34194(18) 0.0328(18) Uani 1 2 d . . .
C68 C 0.7498(6) 0.5974(4) 0.28016(18) 0.0319(18) Uani 1 2 d . . .
C69 C 0.7175(6) 0.4384(4) 0.26048(18) 0.0312(18) Uani 1 2 d . . .
C70 C 0.7965(6) 0.4518(4) 0.40335(19) 0.0259(17) Uani 1 2 d . . .
C72 C 0.6374(6) 0.3942(4) 0.44800(17) 0.0258(17) Uani 1 2 d . . .
C73 C 0.5368(6) 0.4189(4) 0.46150(18) 0.0273(17) Uani 1 2 d . . .
C74 C 0.4831(6) 0.3815(4) 0.49579(18) 0.0264(17) Uani 1 2 d . . .
C75 C 0.5280(6) 0.3184(4) 0.51615(17) 0.0236(16) Uani 1 2 d . . .
C76 C 0.6296(6) 0.2943(4) 0.50185(17) 0.0290(18) Uani 1 2 d . . .
C77 C 0.6859(6) 0.3323(4) 0.46780(17) 0.0294(18) Uani 1 2 d . . .
C78 C 0.4682(6) 0.2789(4) 0.55257(17) 0.0230(16) Uani 1 2 d . . .
C79 C 0.4320(6) 0.3298(4) 0.58342(17) 0.0284(17) Uani 1 2 d . . .
C80 C 0.3760(6) 0.2943(5) 0.6178(2) 0.0333(18) Uani 1 2 d . . .
C81 C 0.3564(6) 0.2051(4) 0.62186(17) 0.0236(16) Uani 1 2 d . . .
C82 C 0.3895(6) 0.1519(4) 0.59117(17) 0.0261(17) Uani 1 2 d . . .
C83 C 0.4450(6) 0.1889(4) 0.55697(18) 0.0269(17) Uani 1 2 d . . .
C92 C 0.8318(6) 0.8980(4) 0.16162(18) 0.0280(17) Uani 1 2 d . . .
C93 C 0.8131(6) 0.9812(4) 0.14258(18) 0.0247(16) Uani 1 2 d . . .
C94 C 0.7720(6) 1.0333(5) 0.16899(19) 0.0319(18) Uani 1 2 d . . .
C95 C 0.7578(6) 0.9978(5) 0.21064(18) 0.0276(17) Uani 1 2 d . . .
C96 C 0.9587(6) 0.8871(5) 0.1618(2) 0.045(2) Uani 1 2 d . . .
C97 C 0.7476(7) 0.8182(5) 0.1439(2) 0.053(2) Uani 1 2 d . . .
C98 C 0.8384(6) 1.0550(4) 0.24265(18) 0.0350(19) Uani 1 2 d . . .
C99 C 0.6299(6) 0.9818(5) 0.2241(2) 0.038(2) Uani 1 2 d . . .
C100 C 0.8424(7) 1.0002(5) 0.0999(2) 0.039(2) Uani 1 2 d . . .
C102 C 0.8520(7) 1.1157(5) 0.05262(19) 0.0361(19) Uani 1 2 d . . .
C103 C 0.9506(10) 1.1075(8) 0.0315(3) 0.059(4) Uani 0.678(3) 2 d . . .
C104 C 0.9754(11) 1.1501(9) -0.0043(3) 0.060(4) Uani 0.678(3) 2 d . . .
C105 C 0.9125(7) 1.2076(5) -0.0171(2) 0.037(2) Uani 1 2 d . . .
C106 C 0.8086(12) 1.2148(7) 0.0031(3) 0.045(3) Uani 0.678(3) 2 d . . .
C107 C 0.7835(12) 1.1693(7) 0.0388(3) 0.051(4) Uani 0.678(3) 2 d . . .
C108 C 0.9424(7) 1.2582(5) -0.05443(19) 0.0360(18) Uani 1 2 d . . .
C109 C 0.8647(8) 1.2586(6) -0.0844(2) 0.086(3) Uani 1 2 d . . .
C110 C 0.8875(8) 1.3082(7) -0.1192(2) 0.083(3) Uani 1 2 d . . .
C111 C 0.9982(6) 1.3502(4) -0.12502(18) 0.0293(16) Uani 1 2 d . . .
C112 C 1.0790(8) 1.3517(7) -0.0949(3) 0.107(4) Uani 1 2 d . . .
C113 C 1.0512(8) 1.3076(8) -0.0591(3) 0.114(5) Uani 1 2 d . . .
C122 C 0.4989(6) 0.5649(5) 0.16160(17) 0.0277(17) Uani 1 2 d . . .
C123 C 0.4798(6) 0.6479(4) 0.14303(19) 0.0271(17) Uani 1 2 d . . .
C124 C 0.4388(6) 0.7001(5) 0.16881(19) 0.0305(18) Uani 1 2 d . . .
C125 C 0.4238(6) 0.6650(5) 0.21075(19) 0.0296(18) Uani 1 2 d . . .
C126 C 0.6260(6) 0.5533(5) 0.1618(2) 0.047(2) Uani 1 2 d . . .
C127 C 0.4155(8) 0.4850(5) 0.1438(2) 0.055(2) Uani 1 2 d . . .
C128 C 0.5047(6) 0.7221(4) 0.24220(18) 0.0342(18) Uani 1 2 d . . .
C129 C 0.2967(6) 0.6485(5) 0.22437(19) 0.0365(19) Uani 1 2 d . . .
C130 C 0.5095(7) 0.6680(5) 0.10045(18) 0.038(2) Uani 1 2 d . . .
C132 C 0.5175(7) 0.7834(5) 0.0531(2) 0.0364(19) Uani 1 2 d . . .
C133 C 0.6147(11) 0.7723(9) 0.0318(4) 0.062(4) Uani 0.678(3) 2 d . . .
C134 C 0.6447(10) 0.8205(8) -0.0035(3) 0.056(4) Uani 0.678(3) 2 d . . .
C135 C 0.5789(7) 0.8740(5) -0.0171(2) 0.037(2) Uani 1 2 d . . .
C136 C 0.4768(12) 0.8819(7) 0.0031(3) 0.047(3) Uani 0.678(3) 2 d . . .
C137 C 0.4490(12) 0.8368(7) 0.0386(3) 0.051(4) Uani 0.678(3) 2 d . . .
C138 C 0.6091(7) 0.9245(5) -0.05436(19) 0.0352(18) Uani 1 2 d . . .
C139 C 0.5306(8) 0.9261(7) -0.0848(2) 0.088(3) Uani 1 2 d . . .
C140 C 0.5530(8) 0.9758(6) -0.1190(2) 0.078(3) Uani 1 2 d . . .
C141 C 0.6644(6) 1.0173(5) -0.12501(19) 0.0309(17) Uani 1 2 d . . .
C142 C 0.7170(8) 0.9726(8) -0.0599(3) 0.119(5) Uani 1 2 d . . .
C143 C 0.7456(8) 1.0199(7) -0.0945(3) 0.103(4) Uani 1 2 d . . .
C152 C 1.1651(6) 0.2311(4) 0.16172(19) 0.0277(17) Uani 1 2 d . . .
C153 C 1.1458(6) 0.3143(4) 0.14242(19) 0.0287(17) Uani 1 2 d . . .
C154 C 1.1060(6) 0.3667(4) 0.16928(17) 0.0267(17) Uani 1 2 d . . .
C155 C 1.0915(6) 0.3316(5) 0.21092(18) 0.0278(17) Uani 1 2 d . . .
C156 C 1.2926(6) 0.2204(5) 0.1622(2) 0.049(2) Uani 1 2 d . . .
C157 C 1.0831(8) 0.1517(5) 0.1436(2) 0.053(2) Uani 1 2 d . . .
C158 C 1.1713(6) 0.3884(4) 0.24254(19) 0.0379(19) Uani 1 2 d . . .
C159 C 0.9632(6) 0.3157(5) 0.2244(2) 0.042(2) Uani 1 2 d . . .
C160 C 1.1771(6) 0.3325(5) 0.0994(2) 0.040(2) Uani 1 2 d . . .
C162 C 1.1873(7) 0.4497(5) 0.05292(19) 0.036(2) Uani 1 2 d . . .
C163 C 1.2826(11) 0.4378(9) 0.0307(4) 0.066(4) Uani 0.678(3) 2 d . . .
C164 C 1.3118(11) 0.4855(9) -0.0029(3) 0.058(4) Uani 0.678(3) 2 d . . .
C165 C 1.2456(7) 0.5413(5) -0.0169(2) 0.037(2) Uani 1 2 d . . .
C166 C 1.1406(12) 0.5484(7) 0.0038(3) 0.049(3) Uani 0.678(3) 2 d . . .
C167 C 1.1154(13) 0.5023(7) 0.0389(3) 0.057(4) Uani 0.678(3) 2 d . . .
C168 C 1.2751(7) 0.5897(5) -0.0552(2) 0.0381(18) Uani 1 2 d . . .
C169 C 1.1857(7) 0.6039(5) -0.0832(2) 0.0558(19) Uani 1 2 d . . .
C170 C 1.2187(8) 0.6444(6) -0.1188(2) 0.077(3) Uani 1 2 d . . .
C171 C 1.3311(7) 0.6841(5) -0.1250(2) 0.0322(17) Uani 1 2 d . . .
C172 C 1.4129(8) 0.6849(7) -0.0953(3) 0.114(4) Uani 1 2 d . . .
C173 C 1.3827(8) 0.6390(8) -0.0601(3) 0.121(5) Uani 1 2 d . . .
H4 H 0.68711 0.85531 0.65867 0.0286 Uiso 1 2 calc R . .
H6A H 0.26773 0.90425 0.67338 0.0407 Uiso 1 2 calc R . .
H6B H 0.3205 0.92894 0.62952 0.0407 Uiso 1 2 calc R . .
H6C H 0.39252 0.96784 0.67013 0.0407 Uiso 1 2 calc R . .
H7A H 0.30005 0.76578 0.61243 0.0488 Uiso 1 2 calc R . .
H7B H 0.24842 0.74652 0.65693 0.0488 Uiso 1 2 calc R . .
H7C H 0.36085 0.70893 0.64288 0.0488 Uiso 1 2 calc R . .
H8A H 0.70035 0.89523 0.74352 0.0386 Uiso 1 2 calc R . .
H8B H 0.5763 0.88271 0.76555 0.0386 Uiso 1 2 calc R . .
H8C H 0.60548 0.95164 0.73044 0.0386 Uiso 1 2 calc R . .
H9A H 0.53583 0.71803 0.7438 0.0417 Uiso 1 2 calc R . .
H9B H 0.66592 0.73838 0.72622 0.0417 Uiso 1 2 calc R . .
H9C H 0.55735 0.69424 0.69709 0.0417 Uiso 1 2 calc R . .
H10A H 0.87603 1.01136 0.0184 0.0346 Uiso 0.322(3) 2 calc R . .
H10B H 0.87614 1.08883 -0.04189 0.0401 Uiso 0.322(3) 2 calc R . .
H10C H 0.9432 1.31403 0.02677 0.0305 Uiso 0.322(3) 2 calc R . .
H10D H 0.85827 1.23126 0.08207 0.0340 Uiso 0.322(3) 2 calc R . .
H12A H 0.63434 0.50453 0.17885 0.0563 Uiso 1 2 calc R . .
H12B H 0.67685 0.60611 0.17299 0.0563 Uiso 1 2 calc R . .
H12C H 0.64888 0.54175 0.13389 0.0563 Uiso 1 2 calc R . .
H12D H 0.33398 0.49224 0.14701 0.0656 Uiso 1 2 calc R . .
H12E H 0.42806 0.43379 0.15824 0.0656 Uiso 1 2 calc R . .
H12F H 0.43099 0.47775 0.11473 0.0656 Uiso 1 2 calc R . .
H12G H 0.58545 0.73307 0.23239 0.0411 Uiso 1 2 calc R . .
H12H H 0.50212 0.69267 0.26821 0.0411 Uiso 1 2 calc R . .
H12I H 0.47827 0.77718 0.24614 0.0411 Uiso 1 2 calc R . .
H12J H 0.28951 0.61345 0.24877 0.0438 Uiso 1 2 calc R . .
H12K H 0.24556 0.61757 0.20241 0.0438 Uiso 1 2 calc R . .
H12L H 0.27317 0.70381 0.2307 0.0438 Uiso 1 2 calc R . .
H13 H 0.57849 1.01707 0.54185 0.0371 Uiso 1 2 calc R . .
H13A H 0.49648 0.67983 0.01511 0.0377 Uiso 0.322(3) 2 calc R . .
H13B H 0.59763 0.75474 -0.03801 0.0246 Uiso 0.322(3) 2 calc R . .
H13C H 0.59937 0.98054 0.02504 0.0378 Uiso 0.322(3) 2 calc R . .
H13D H 0.54248 0.90105 0.08342 0.0318 Uiso 0.322(3) 2 calc R . .
H14 H 0.6719 1.08157 0.48469 0.0343 Uiso 1 2 calc R . .
H15A H 1.30094 0.17085 0.17865 0.0588 Uiso 1 2 calc R . .
H15B H 1.34257 0.27288 0.17401 0.0588 Uiso 1 2 calc R . .
H15C H 1.31659 0.21046 0.13419 0.0588 Uiso 1 2 calc R . .
H15D H 1.0026 0.16254 0.14216 0.0633 Uiso 1 2 calc R . .
H15E H 1.08551 0.10216 0.16075 0.0633 Uiso 1 2 calc R . .
H15F H 1.1082 0.13909 0.11599 0.0633 Uiso 1 2 calc R . .
H15G H 1.25291 0.39732 0.23357 0.0454 Uiso 1 2 calc R . .
H15H H 1.16539 0.36006 0.26886 0.0454 Uiso 1 2 calc R . .
H15I H 1.14699 0.44447 0.24549 0.0454 Uiso 1 2 calc R . .
H15J H 0.91215 0.28507 0.20235 0.0498 Uiso 1 2 calc R . .
H15K H 0.94025 0.3713 0.23064 0.0498 Uiso 1 2 calc R . .
H15L H 0.95517 0.2807 0.2488 0.0498 Uiso 1 2 calc R . .
H16 H 0.91837 0.93322 0.49425 0.0305 Uiso 1 2 calc R . .
H16A H 1.16689 0.34428 0.01601 0.0381 Uiso 0.322(3) 2 calc R . .
H16B H 1.24304 0.42499 -0.04149 0.0407 Uiso 0.322(3) 2 calc R . .
H16C H 1.26533 0.64659 0.02336 0.0418 Uiso 0.322(3) 2 calc R . .
H16D H 1.2062 0.57194 0.08309 0.0317 Uiso 0.322(3) 2 calc R . .
H17 H 0.82863 0.87202 0.55233 0.0325 Uiso 1 2 calc R . .
H19 H 0.86608 1.18134 0.46364 0.0324 Uiso 1 2 calc R . .
H20 H 0.95854 1.24185 0.40593 0.0318 Uiso 1 2 calc R . .
H22 H 0.98181 1.0032 0.36256 0.0343 Uiso 1 2 calc R . .
H23 H 0.88722 0.94323 0.42015 0.0373 Uiso 1 2 calc R . .
H34 H 0.97959 0.8106 0.34126 0.0291 Uiso 1 2 calc R . .
H36A H 1.36591 0.89858 0.38809 0.0449 Uiso 1 2 calc R . .
H36B H 1.30544 0.95764 0.3587 0.0449 Uiso 1 2 calc R . .
H36C H 1.41837 0.92146 0.34402 0.0449 Uiso 1 2 calc R . .
H37A H 1.39569 0.76034 0.32477 0.0374 Uiso 1 2 calc R . .
H37B H 1.2716 0.69791 0.33134 0.0374 Uiso 1 2 calc R . .
H37C H 1.35018 0.74059 0.37 0.0374 Uiso 1 2 calc R . .
H38A H 1.12227 0.9446 0.25373 0.0387 Uiso 1 2 calc R . .
H38B H 1.1199 0.97452 0.30074 0.0387 Uiso 1 2 calc R . .
H38C H 1.00026 0.93078 0.2771 0.0387 Uiso 1 2 calc R . .
H39A H 1.05929 0.71513 0.26966 0.0363 Uiso 1 2 calc R . .
H39B H 1.0914 0.78408 0.23469 0.0363 Uiso 1 2 calc R . .
H39C H 0.96656 0.77293 0.25613 0.0363 Uiso 1 2 calc R . .
H43 H 0.83761 0.79447 0.4476 0.0319 Uiso 1 2 calc R . .
H44 H 0.7471 0.73317 0.50563 0.0316 Uiso 1 2 calc R . .
H46 H 0.99538 0.58463 0.51489 0.0362 Uiso 1 2 calc R . .
H47 H 1.08766 0.64912 0.45816 0.0398 Uiso 1 2 calc R . .
H49 H 0.7792 0.72341 0.58008 0.0369 Uiso 1 2 calc R . .
H50 H 0.68436 0.6635 0.638 0.0369 Uiso 1 2 calc R . .
H52 H 0.70789 0.42429 0.59408 0.0332 Uiso 1 2 calc R . .
H53 H 0.8022 0.48585 0.53646 0.0324 Uiso 1 2 calc R . .
H64 H 0.64581 0.47717 0.34147 0.0305 Uiso 1 2 calc R . .
H66A H 1.034 0.56712 0.38751 0.0456 Uiso 1 2 calc R . .
H66B H 0.97249 0.62452 0.35757 0.0456 Uiso 1 2 calc R . .
H66C H 1.08473 0.58735 0.34297 0.0456 Uiso 1 2 calc R . .
H67A H 1.06481 0.42888 0.32624 0.0394 Uiso 1 2 calc R . .
H67B H 0.93965 0.36582 0.32957 0.0394 Uiso 1 2 calc R . .
H67C H 1.01233 0.40424 0.37014 0.0394 Uiso 1 2 calc R . .
H68A H 0.79863 0.64196 0.29776 0.0383 Uiso 1 2 calc R . .
H68B H 0.66671 0.60061 0.28324 0.0383 Uiso 1 2 calc R . .
H68C H 0.77151 0.60665 0.25163 0.0383 Uiso 1 2 calc R . .
H69A H 0.72724 0.38179 0.27002 0.0375 Uiso 1 2 calc R . .
H69B H 0.75841 0.45004 0.23472 0.0375 Uiso 1 2 calc R . .
H69C H 0.63358 0.43856 0.25618 0.0375 Uiso 1 2 calc R . .
H73 H 0.50441 0.46121 0.44747 0.0327 Uiso 1 2 calc R . .
H74 H 0.41449 0.39934 0.50554 0.0317 Uiso 1 2 calc R . .
H76 H 0.66127 0.25118 0.5155 0.0348 Uiso 1 2 calc R . .
H77 H 0.75594 0.31623 0.45837 0.0352 Uiso 1 2 calc R . .
H79 H 0.44618 0.39075 0.58084 0.0341 Uiso 1 2 calc R . .
H80 H 0.35134 0.33034 0.63826 0.0399 Uiso 1 2 calc R . .
H82 H 0.37423 0.09086 0.59369 0.0313 Uiso 1 2 calc R . .
H83 H 0.46777 0.15263 0.53617 0.0322 Uiso 1 2 calc R . .
H94 H 0.75374 1.08743 0.16199 0.0383 Uiso 1 2 calc R . .
H96A H 0.96748 0.83826 0.17868 0.0539 Uiso 1 2 calc R . .
H96B H 1.00915 0.93997 0.17299 0.0539 Uiso 1 2 calc R . .
H96C H 0.9816 0.87586 0.13379 0.0539 Uiso 1 2 calc R . .
H97A H 0.66749 0.82992 0.1426 0.0635 Uiso 1 2 calc R . .
H97B H 0.74945 0.76898 0.1613 0.0635 Uiso 1 2 calc R . .
H97C H 0.77175 0.80469 0.1163 0.0635 Uiso 1 2 calc R . .
H98A H 0.92007 1.06358 0.23378 0.0420 Uiso 1 2 calc R . .
H98B H 0.832 1.02668 0.26899 0.0420 Uiso 1 2 calc R . .
H98C H 0.81446 1.1112 0.24555 0.0420 Uiso 1 2 calc R . .
H99A H 0.6252 0.95874 0.25166 0.0462 Uiso 1 2 calc R . .
H99B H 0.58141 0.93999 0.2051 0.0462 Uiso 1 2 calc R . .
H99C H 0.60108 1.03632 0.22428 0.0462 Uiso 1 2 calc R . .
H103 H 1.00197 1.07228 0.04167 0.0710 Uiso 0.678(3) 2 calc R . .
H104 H 1.03851 1.13838 -0.02033 0.0714 Uiso 0.678(3) 2 calc R . .
H106 H 0.75693 1.24956 -0.00726 0.0540 Uiso 0.678(3) 2 calc R . .
H107 H 0.71626 1.17628 0.05375 0.0607 Uiso 0.678(3) 2 calc R . .
H109 H 0.78892 1.22331 -0.08223 0.1036 Uiso 1 2 calc R . .
H110 H 0.82613 1.31201 -0.13832 0.1001 Uiso 1 2 calc R . .
H112 H 1.15647 1.38352 -0.09806 0.1287 Uiso 1 2 calc R . .
H113 H 1.10873 1.31187 -0.03773 0.1372 Uiso 1 2 calc R . .
H124 H 0.42075 0.75412 0.16154 0.0366 Uiso 1 2 calc R . .
H133 H 0.66143 0.73262 0.04071 0.0745 Uiso 0.678(3) 2 calc R . .
H134 H 0.71348 0.81427 -0.01775 0.0669 Uiso 0.678(3) 2 calc R . .
H136 H 0.4265 0.91772 -0.0073 0.0565 Uiso 0.678(3) 2 calc R . .
H137 H 0.38066 0.84364 0.05294 0.0615 Uiso 0.678(3) 2 calc R . .
H139 H 0.45464 0.89098 -0.08267 0.1057 Uiso 1 2 calc R . .
H140 H 0.4914 0.98062 -0.13783 0.0931 Uiso 1 2 calc R . .
H142 H 0.77585 0.97395 -0.03924 0.1433 Uiso 1 2 calc R . .
H143 H 0.82205 1.05417 -0.09685 0.1239 Uiso 1 2 calc R . .
H154 H 1.08861 0.42108 0.1624 0.0321 Uiso 1 2 calc R . .
H163 H 1.3279 0.3966 0.03871 0.0793 Uiso 0.678(3) 2 calc R . .
H164 H 1.38087 0.47953 -0.01703 0.0695 Uiso 0.678(3) 2 calc R . .
H166 H 1.08935 0.58389 -0.0062 0.0584 Uiso 0.678(3) 2 calc R . .
H167 H 1.04675 0.50726 0.05347 0.0688 Uiso 0.678(3) 2 calc R . .
H169 H 1.10486 0.58563 -0.07735 0.0670 Uiso 1 2 calc R . .
H170 H 1.16105 0.64471 -0.13973 0.0924 Uiso 1 2 calc R . .
H172 H 1.49064 0.7166 -0.09828 0.1364 Uiso 1 2 calc R . .
H173 H 1.44006 0.64239 -0.03874 0.1447 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_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
I21 C21 2.094(6) yes . .
I51 C51 2.106(6) yes . .
I81 C81 2.092(6) yes . .
I111 C111 2.102(6) yes . .
I141 C141 2.100(6) yes . .
I171 C171 2.100(7) yes . .
O1 N1 1.276(7) yes . .
O10 C10 1.200(8) yes . .
O11 C10 1.365(8) yes . .
O11 C12 1.398(7) yes . .
O31 N31 1.275(7) yes . .
O40 C40 1.191(9) yes . .
O41 C40 1.354(9) yes . .
O41 C42 1.398(7) yes . .
O61 N61 1.275(7) yes . .
O70 C70 1.193(9) yes . .
O71 C70 1.373(8) yes . .
O71 C72 1.399(7) yes . .
O91 N91 1.277(7) yes . .
O100 C100 1.185(11) yes . .
O101 C100 1.350(10) yes . .
O101 C102 1.406(8) yes . .
O121 N121 1.276(7) yes . .
O130 C130 1.198(10) yes . .
O131 C130 1.342(10) yes . .
O131 C132 1.401(8) yes . .
O151 N151 1.280(7) yes . .
O160 C160 1.161(11) yes . .
O161 C160 1.360(10) yes . .
O161 C162 1.407(8) yes . .
N1 C2 1.481(8) yes . .
N1 C5 1.483(9) yes . .
N31 C32 1.481(8) yes . .
N31 C35 1.467(9) yes . .
N61 C62 1.480(8) yes . .
N61 C65 1.488(9) yes . .
N91 C92 1.477(8) yes . .
N91 C95 1.469(10) yes . .
N121 C122 1.476(8) yes . .
N121 C125 1.486(10) yes . .
N151 C152 1.472(8) yes . .
N151 C155 1.480(10) yes . .
C2 C3 1.514(9) yes . .
C2 C6 1.521(10) yes . .
C2 C7 1.527(9) yes . .
C3 C4 1.317(9) yes . .
C3 C10 1.471(9) yes . .
C4 C5 1.493(8) yes . .
C5 C8 1.528(8) yes . .
C5 C9 1.527(10) yes . .
C10A C10B 1.39(3) yes . .
C10A C102 1.35(2) yes . .
C10B C105 1.36(2) yes . .
C10C C10D 1.40(3) yes . .
C10C C105 1.499(19) yes . .
C10D C102 1.37(2) yes . .
C12 C13 1.383(10) yes . .
C12 C17 1.366(10) yes . .
C13 C14 1.389(9) yes . .
C13A C13B 1.37(3) yes . .
C13A C132 1.35(2) yes . .
C13B C135 1.39(2) yes . .
C13C C13D 1.39(3) yes . .
C13C C135 1.48(2) yes . .
C13D C132 1.39(2) yes . .
C14 C15 1.386(10) yes . .
C15 C16 1.393(10) yes . .
C15 C18 1.482(9) yes . .
C16 C17 1.382(8) yes . .
C16A C16B 1.43(3) yes . .
C16A C162 1.33(2) yes . .
C16B C165 1.34(2) yes . .
C16C C16D 1.39(3) yes . .
C16C C165 1.44(2) yes . .
C16D C162 1.44(2) yes . .
C18 C19 1.399(10) yes . .
C18 C23 1.376(10) yes . .
C19 C20 1.384(9) yes . .
C20 C21 1.387(9) yes . .
C21 C22 1.384(10) yes . .
C22 C23 1.391(9) yes . .
C32 C33 1.529(9) yes . .
C32 C36 1.538(8) yes . .
C32 C37 1.525(10) yes . .
C33 C34 1.328(9) yes . .
C33 C40 1.474(8) yes . .
C34 C35 1.487(8) yes . .
C35 C38 1.536(10) yes . .
C35 C39 1.530(8) yes . .
C42 C43 1.374(10) yes . .
C42 C47 1.384(10) yes . .
C43 C44 1.384(9) yes . .
C44 C45 1.397(10) yes . .
C45 C46 1.401(10) yes . .
C45 C48 1.483(9) yes . .
C46 C47 1.376(9) yes . .
C48 C49 1.375(10) yes . .
C48 C53 1.400(10) yes . .
C49 C50 1.394(9) yes . .
C50 C51 1.381(10) yes . .
C51 C52 1.388(9) yes . .
C52 C53 1.389(9) yes . .
C62 C63 1.520(9) yes . .
C62 C66 1.525(9) yes . .
C62 C67 1.522(10) yes . .
C63 C64 1.317(9) yes . .
C63 C70 1.477(9) yes . .
C64 C65 1.501(8) yes . .
C65 C68 1.528(10) yes . .
C65 C69 1.524(8) yes . .
C72 C73 1.374(10) yes . .
C72 C77 1.386(10) yes . .
C73 C74 1.385(9) yes . .
C74 C75 1.388(10) yes . .
C75 C76 1.390(10) yes . .
C75 C78 1.482(8) yes . .
C76 C77 1.394(8) yes . .
C78 C79 1.392(9) yes . .
C78 C83 1.404(9) yes . .
C79 C80 1.387(9) yes . .
C80 C81 1.391(10) yes . .
C81 C82 1.397(9) yes . .
C82 C83 1.388(8) yes . .
C92 C93 1.518(10) yes . .
C92 C96 1.512(11) yes . .
C92 C97 1.530(9) yes . .
C93 C94 1.333(10) yes . .
C93 C100 1.469(9) yes . .
C94 C95 1.489(9) yes . .
C95 C98 1.541(8) yes . .
C95 C99 1.530(10) yes . .
C102 C103 1.371(15) yes . .
C102 C107 1.346(16) yes . .
C103 C104 1.376(16) yes . .
C104 C105 1.340(17) yes . .
C105 C106 1.406(15) yes . .
C105 C108 1.487(9) yes . .
C106 C107 1.395(14) yes . .
C108 C109 1.322(11) yes . .
C108 C113 1.362(12) yes . .
C109 C110 1.400(11) yes . .
C110 C111 1.345(11) yes . .
C111 C112 1.345(11) yes . .
C112 C113 1.390(14) yes . .
C122 C123 1.511(10) yes . .
C122 C126 1.517(11) yes . .
C122 C127 1.527(9) yes . .
C123 C124 1.319(10) yes . .
C123 C130 1.471(9) yes . .
C124 C125 1.496(9) yes . .
C125 C128 1.530(9) yes . .
C125 C129 1.523(10) yes . .
C132 C133 1.373(16) yes . .
C132 C137 1.352(16) yes . .
C133 C134 1.414(16) yes . .
C134 C135 1.322(16) yes . .
C135 C136 1.389(16) yes . .
C135 C138 1.486(10) yes . .
C136 C137 1.392(14) yes . .
C138 C139 1.341(11) yes . .
C138 C142 1.349(12) yes . .
C139 C140 1.386(12) yes . .
C140 C141 1.350(11) yes . .
C141 C143 1.354(11) yes . .
C142 C143 1.384(14) yes . .
C152 C153 1.523(10) yes . .
C152 C156 1.519(11) yes . .
C152 C157 1.519(9) yes . .
C153 C154 1.337(10) yes . .
C153 C160 1.482(10) yes . .
C154 C155 1.486(8) yes . .
C155 C158 1.525(9) yes . .
C155 C159 1.535(10) yes . .
C162 C163 1.372(16) yes . .
C162 C167 1.367(16) yes . .
C163 C164 1.362(17) yes . .
C164 C165 1.357(17) yes . .
C165 C166 1.425(15) yes . .
C165 C168 1.497(10) yes . .
C166 C167 1.382(15) yes . .
C168 C169 1.425(11) yes . .
C168 C173 1.352(12) yes . .
C169 C170 1.370(11) yes . .
C170 C171 1.353(11) yes . .
C171 C172 1.344(12) yes . .
C172 C173 1.392(14) yes . .
C4 H4 0.950 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10A H10A 0.950 no . .
C10B H10B 0.950 no . .
C10C H10C 0.950 no . .
C10D H10D 0.950 no . .
C13 H13 0.950 no . .
C13A H13A 0.950 no . .
C13B H13B 0.950 no . .
C13C H13C 0.950 no . .
C13D H13D 0.950 no . .
C14 H14 0.950 no . .
C16 H16 0.950 no . .
C16A H16A 0.950 no . .
C16B H16B 0.950 no . .
C16C H16C 0.950 no . .
C16D H16D 0.950 no . .
C17 H17 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C34 H34 0.950 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C38 H38A 0.980 no . .
C38 H38B 0.980 no . .
C38 H38C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .
C43 H43 0.950 no . .
C44 H44 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C49 H49 0.950 no . .
C50 H50 0.950 no . .
C52 H52 0.950 no . .
C53 H53 0.950 no . .
C64 H64 0.950 no . .
C66 H66A 0.980 no . .
C66 H66B 0.980 no . .
C66 H66C 0.980 no . .
C67 H67A 0.980 no . .
C67 H67B 0.980 no . .
C67 H67C 0.980 no . .
C68 H68A 0.980 no . .
C68 H68B 0.980 no . .
C68 H68C 0.980 no . .
C69 H69A 0.980 no . .
C69 H69B 0.980 no . .
C69 H69C 0.980 no . .
C73 H73 0.950 no . .
C74 H74 0.950 no . .
C76 H76 0.950 no . .
C77 H77 0.950 no . .
C79 H79 0.950 no . .
C80 H80 0.950 no . .
C82 H82 0.950 no . .
C83 H83 0.950 no . .
C94 H94 0.950 no . .
C96 H96A 0.980 no . .
C96 H96B 0.980 no . .
C96 H96C 0.980 no . .
C97 H97A 0.980 no . .
C97 H97B 0.980 no . .
C97 H97C 0.980 no . .
C98 H98A 0.980 no . .
C98 H98B 0.980 no . .
C98 H98C 0.980 no . .
C99 H99A 0.980 no . .
C99 H99B 0.980 no . .
C99 H99C 0.980 no . .
C103 H103 0.950 no . .
C104 H104 0.950 no . .
C106 H106 0.950 no . .
C107 H107 0.950 no . .
C109 H109 0.950 no . .
C110 H110 0.950 no . .
C112 H112 0.950 no . .
C113 H113 0.950 no . .
C124 H124 0.950 no . .
C126 H12A 0.980 no . .
C126 H12B 0.980 no . .
C126 H12C 0.980 no . .
C127 H12D 0.980 no . .
C127 H12E 0.980 no . .
C127 H12F 0.980 no . .
C128 H12G 0.980 no . .
C128 H12H 0.980 no . .
C128 H12I 0.980 no . .
C129 H12J 0.980 no . .
C129 H12K 0.980 no . .
C129 H12L 0.980 no . .
C133 H133 0.950 no . .
C134 H134 0.950 no . .
C136 H136 0.950 no . .
C137 H137 0.950 no . .
C139 H139 0.950 no . .
C140 H140 0.950 no . .
C142 H142 0.950 no . .
C143 H143 0.950 no . .
C154 H154 0.950 no . .
C156 H15A 0.980 no . .
C156 H15B 0.980 no . .
C156 H15C 0.980 no . .
C157 H15D 0.980 no . .
C157 H15E 0.980 no . .
C157 H15F 0.980 no . .
C158 H15G 0.980 no . .
C158 H15H 0.980 no . .
C158 H15I 0.980 no . .
C159 H15J 0.980 no . .
C159 H15K 0.980 no . .
C159 H15L 0.980 no . .
C163 H163 0.950 no . .
C164 H164 0.950 no . .
C166 H166 0.950 no . .
C167 H167 0.950 no . .
C169 H169 0.950 no . .
C170 H170 0.950 no . .
C172 H172 0.950 no . .
C173 H173 0.950 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 O11 C12 123.1(5) yes . . .
C40 O41 C42 122.0(5) yes . . .
C70 O71 C72 122.2(5) yes . . .
C100 O101 C102 122.1(6) yes . . .
C130 O131 C132 123.2(6) yes . . .
C160 O161 C162 121.5(6) yes . . .
O1 N1 C2 122.5(5) yes . . .
O1 N1 C5 121.5(5) yes . . .
C2 N1 C5 115.9(5) yes . . .
O31 N31 C32 121.0(5) yes . . .
O31 N31 C35 123.9(5) yes . . .
C32 N31 C35 114.9(5) yes . . .
O61 N61 C62 122.4(5) yes . . .
O61 N61 C65 121.8(5) yes . . .
C62 N61 C65 115.7(5) yes . . .
O91 N91 C92 121.9(6) yes . . .
O91 N91 C95 122.5(5) yes . . .
C92 N91 C95 115.6(5) yes . . .
O121 N121 C122 122.1(6) yes . . .
O121 N121 C125 122.3(5) yes . . .
C122 N121 C125 115.5(5) yes . . .
O151 N151 C152 122.1(6) yes . . .
O151 N151 C155 122.1(5) yes . . .
C152 N151 C155 115.8(5) yes . . .
N1 C2 C3 98.2(5) yes . . .
N1 C2 C6 109.8(5) yes . . .
N1 C2 C7 108.5(5) yes . . .
C3 C2 C6 114.2(5) yes . . .
C3 C2 C7 113.7(5) yes . . .
C6 C2 C7 111.4(6) yes . . .
C2 C3 C4 113.4(5) yes . . .
C2 C3 C10 120.8(6) yes . . .
C4 C3 C10 125.8(6) yes . . .
C3 C4 C5 113.4(6) yes . . .
N1 C5 C4 99.0(5) yes . . .
N1 C5 C8 110.6(6) yes . . .
N1 C5 C9 110.3(5) yes . . .
C4 C5 C8 112.1(5) yes . . .
C4 C5 C9 112.7(6) yes . . .
C8 C5 C9 111.5(5) yes . . .
O10 C10 O11 123.4(6) yes . . .
O10 C10 C3 126.3(6) yes . . .
O11 C10 C3 110.3(6) yes . . .
C10B C10A C102 114.2(17) yes . . .
C10A C10B C105 125.8(17) yes . . .
C10D C10C C105 117.6(16) yes . . .
C10C C10D C102 118.9(17) yes . . .
O11 C12 C13 123.5(6) yes . . .
O11 C12 C17 115.1(6) yes . . .
C13 C12 C17 121.2(6) yes . . .
C12 C13 C14 118.7(7) yes . . .
C13B C13A C132 119.7(18) yes . . .
C13A C13B C135 120.6(16) yes . . .
C13D C13C C135 120.3(18) yes . . .
C13C C13D C132 117.6(17) yes . . .
C13 C14 C15 121.4(7) yes . . .
C14 C15 C16 118.2(6) yes . . .
C14 C15 C18 121.6(6) yes . . .
C16 C15 C18 120.2(6) yes . . .
C15 C16 C17 120.8(7) yes . . .
C16B C16A C162 116.6(18) yes . . .
C16A C16B C165 123.0(19) yes . . .
C16D C16C C165 123.1(19) yes . . .
C16C C16D C162 114.2(17) yes . . .
C12 C17 C16 119.7(6) yes . . .
C15 C18 C19 121.9(6) yes . . .
C15 C18 C23 120.1(6) yes . . .
C19 C18 C23 118.0(6) yes . . .
C18 C19 C20 121.0(6) yes . . .
C19 C20 C21 120.1(6) yes . . .
I21 C21 C20 121.7(5) yes . . .
I21 C21 C22 118.8(5) yes . . .
C20 C21 C22 119.4(6) yes . . .
C21 C22 C23 119.9(6) yes . . .
C18 C23 C22 121.5(6) yes . . .
N31 C32 C33 99.6(5) yes . . .
N31 C32 C36 110.7(5) yes . . .
N31 C32 C37 110.3(5) yes . . .
C33 C32 C36 111.6(5) yes . . .
C33 C32 C37 113.2(5) yes . . .
C36 C32 C37 110.9(5) yes . . .
C32 C33 C34 111.2(5) yes . . .
C32 C33 C40 122.9(6) yes . . .
C34 C33 C40 125.8(6) yes . . .
C33 C34 C35 113.9(6) yes . . .
N31 C35 C34 100.3(5) yes . . .
N31 C35 C38 109.7(5) yes . . .
N31 C35 C39 110.0(6) yes . . .
C34 C35 C38 113.5(6) yes . . .
C34 C35 C39 112.3(5) yes . . .
C38 C35 C39 110.5(5) yes . . .
O40 C40 O41 125.4(6) yes . . .
O40 C40 C33 124.9(7) yes . . .
O41 C40 C33 109.7(6) yes . . .
O41 C42 C43 115.0(6) yes . . .
O41 C42 C47 124.1(6) yes . . .
C43 C42 C47 120.7(6) yes . . .
C42 C43 C44 120.1(6) yes . . .
C43 C44 C45 120.5(7) yes . . .
C44 C45 C46 118.2(6) yes . . .
C44 C45 C48 119.9(6) yes . . .
C46 C45 C48 121.9(6) yes . . .
C45 C46 C47 121.2(7) yes . . .
C42 C47 C46 119.4(7) yes . . .
C45 C48 C49 120.4(6) yes . . .
C45 C48 C53 121.4(6) yes . . .
C49 C48 C53 118.2(6) yes . . .
C48 C49 C50 122.1(6) yes . . .
C49 C50 C51 118.5(6) yes . . .
I51 C51 C50 117.7(5) yes . . .
I51 C51 C52 121.0(5) yes . . .
C50 C51 C52 121.2(6) yes . . .
C51 C52 C53 119.0(6) yes . . .
C48 C53 C52 121.0(6) yes . . .
N61 C62 C63 98.5(5) yes . . .
N61 C62 C66 109.1(5) yes . . .
N61 C62 C67 109.2(5) yes . . .
C63 C62 C66 113.9(5) yes . . .
C63 C62 C67 113.6(5) yes . . .
C66 C62 C67 111.7(5) yes . . .
C62 C63 C64 113.3(5) yes . . .
C62 C63 C70 120.6(6) yes . . .
C64 C63 C70 126.1(6) yes . . .
C63 C64 C65 113.4(6) yes . . .
N61 C65 C64 99.1(5) yes . . .
N61 C65 C68 110.7(5) yes . . .
N61 C65 C69 110.2(5) yes . . .
C64 C65 C68 112.9(6) yes . . .
C64 C65 C69 111.8(5) yes . . .
C68 C65 C69 111.6(5) yes . . .
O70 C70 O71 124.0(6) yes . . .
O70 C70 C63 126.7(6) yes . . .
O71 C70 C63 109.2(5) yes . . .
O71 C72 C73 114.4(6) yes . . .
O71 C72 C77 123.9(6) yes . . .
C73 C72 C77 121.5(6) yes . . .
C72 C73 C74 119.2(6) yes . . .
C73 C74 C75 121.1(6) yes . . .
C74 C75 C76 118.6(6) yes . . .
C74 C75 C78 120.0(6) yes . . .
C76 C75 C78 121.4(6) yes . . .
C75 C76 C77 121.0(7) yes . . .
C72 C77 C76 118.6(7) yes . . .
C75 C78 C79 121.1(6) yes . . .
C75 C78 C83 121.2(6) yes . . .
C79 C78 C83 117.7(5) yes . . .
C78 C79 C80 122.1(6) yes . . .
C79 C80 C81 119.1(6) yes . . .
I81 C81 C80 117.9(5) yes . . .
I81 C81 C82 121.7(5) yes . . .
C80 C81 C82 120.4(6) yes . . .
C81 C82 C83 119.5(6) yes . . .
C78 C83 C82 121.2(6) yes . . .
N91 C92 C93 98.9(5) yes . . .
N91 C92 C96 109.8(5) yes . . .
N91 C92 C97 108.7(5) yes . . .
C93 C92 C96 113.4(5) yes . . .
C93 C92 C97 112.6(6) yes . . .
C96 C92 C97 112.5(6) yes . . .
C92 C93 C94 112.5(6) yes . . .
C92 C93 C100 121.7(6) yes . . .
C94 C93 C100 125.7(7) yes . . .
C93 C94 C95 112.8(6) yes . . .
N91 C95 C94 100.2(5) yes . . .
N91 C95 C98 110.5(6) yes . . .
N91 C95 C99 110.4(5) yes . . .
C94 C95 C98 112.1(5) yes . . .
C94 C95 C99 112.6(6) yes . . .
C98 C95 C99 110.6(5) yes . . .
O100 C100 O101 123.4(7) yes . . .
O100 C100 C93 125.6(8) yes . . .
O101 C100 C93 111.0(6) yes . . .
O101 C102 C10A 124.2(10) yes . . .
O101 C102 C10D 110.5(10) yes . . .
O101 C102 C103 125.8(8) yes . . .
O101 C102 C107 115.1(8) yes . . .
C10A C102 C10D 125.0(13) yes . . .
C103 C102 C107 118.9(9) yes . . .
C102 C103 C104 120.2(12) yes . . .
C103 C104 C105 121.4(11) yes . . .
C10B C105 C10C 115.1(12) yes . . .
C10B C105 C108 124.9(10) yes . . .
C10C C105 C108 120.0(9) yes . . .
C104 C105 C106 118.9(8) yes . . .
C104 C105 C108 122.2(8) yes . . .
C106 C105 C108 118.6(8) yes . . .
C105 C106 C107 118.1(11) yes . . .
C102 C107 C106 121.8(12) yes . . .
C105 C108 C109 121.9(7) yes . . .
C105 C108 C113 121.5(7) yes . . .
C109 C108 C113 116.6(7) yes . . .
C108 C109 C110 123.8(8) yes . . .
C109 C110 C111 118.5(8) yes . . .
I111 C111 C110 118.7(5) yes . . .
I111 C111 C112 122.6(6) yes . . .
C110 C111 C112 118.6(7) yes . . .
C111 C112 C113 121.3(8) yes . . .
C108 C113 C112 120.7(8) yes . . .
N121 C122 C123 98.5(5) yes . . .
N121 C122 C126 109.8(5) yes . . .
N121 C122 C127 108.7(5) yes . . .
C123 C122 C126 114.1(6) yes . . .
C123 C122 C127 113.0(6) yes . . .
C126 C122 C127 111.9(6) yes . . .
C122 C123 C124 113.8(6) yes . . .
C122 C123 C130 121.7(6) yes . . .
C124 C123 C130 124.5(7) yes . . .
C123 C124 C125 112.7(7) yes . . .
N121 C125 C124 99.5(5) yes . . .
N121 C125 C128 110.4(6) yes . . .
N121 C125 C129 110.3(5) yes . . .
C124 C125 C128 111.7(5) yes . . .
C124 C125 C129 113.3(6) yes . . .
C128 C125 C129 111.1(5) yes . . .
O130 C130 O131 123.1(6) yes . . .
O130 C130 C123 124.9(7) yes . . .
O131 C130 C123 111.9(6) yes . . .
O131 C132 C13A 125.0(11) yes . . .
O131 C132 C13D 111.9(10) yes . . .
O131 C132 C133 124.3(9) yes . . .
O131 C132 C137 116.5(8) yes . . .
C13A C132 C13D 123.2(13) yes . . .
C133 C132 C137 119.2(9) yes . . .
C132 C133 C134 119.3(12) yes . . .
C133 C134 C135 121.3(11) yes . . .
C13B C135 C13C 115.3(12) yes . . .
C13B C135 C138 123.7(9) yes . . .
C13C C135 C138 120.0(10) yes . . .
C134 C135 C136 119.6(8) yes . . .
C134 C135 C138 121.7(8) yes . . .
C136 C135 C138 118.6(8) yes . . .
C135 C136 C137 119.2(12) yes . . .
C132 C137 C136 121.3(12) yes . . .
C135 C138 C139 122.2(7) yes . . .
C135 C138 C142 122.6(7) yes . . .
C139 C138 C142 115.2(7) yes . . .
C138 C139 C140 124.2(8) yes . . .
C139 C140 C141 118.5(8) yes . . .
I141 C141 C140 118.8(5) yes . . .
I141 C141 C143 122.3(6) yes . . .
C140 C141 C143 118.7(7) yes . . .
C138 C142 C143 122.9(9) yes . . .
C141 C143 C142 119.8(8) yes . . .
N151 C152 C153 99.1(5) yes . . .
N151 C152 C156 109.4(5) yes . . .
N151 C152 C157 109.6(5) yes . . .
C153 C152 C156 113.6(5) yes . . .
C153 C152 C157 112.4(6) yes . . .
C156 C152 C157 112.0(6) yes . . .
C152 C153 C154 111.9(6) yes . . .
C152 C153 C160 121.0(6) yes . . .
C154 C153 C160 127.0(7) yes . . .
C153 C154 C155 113.6(6) yes . . .
N151 C155 C154 99.6(5) yes . . .
N151 C155 C158 111.1(6) yes . . .
N151 C155 C159 110.3(5) yes . . .
C154 C155 C158 112.1(5) yes . . .
C154 C155 C159 112.6(6) yes . . .
C158 C155 C159 110.6(5) yes . . .
O160 C160 O161 124.3(7) yes . . .
O160 C160 C153 126.5(8) yes . . .
O161 C160 C153 109.2(6) yes . . .
O161 C162 C16A 123.4(11) yes . . .
O161 C162 C16D 111.2(9) yes . . .
O161 C162 C163 126.1(9) yes . . .
O161 C162 C167 114.1(8) yes . . .
C16A C162 C16D 125.2(13) yes . . .
C163 C162 C167 119.8(9) yes . . .
C162 C163 C164 119.6(13) yes . . .
C163 C164 C165 122.2(12) yes . . .
C16B C165 C16C 117.1(14) yes . . .
C16B C165 C168 121.0(11) yes . . .
C16C C165 C168 121.8(11) yes . . .
C164 C165 C166 118.6(8) yes . . .
C164 C165 C168 121.6(8) yes . . .
C166 C165 C168 119.6(8) yes . . .
C165 C166 C167 118.1(11) yes . . .
C162 C167 C166 121.2(12) yes . . .
C165 C168 C169 121.5(7) yes . . .
C165 C168 C173 121.2(7) yes . . .
C169 C168 C173 115.5(7) yes . . .
C168 C169 C170 118.6(7) yes . . .
C169 C170 C171 122.0(8) yes . . .
I171 C171 C170 118.4(6) yes . . .
I171 C171 C172 122.1(6) yes . . .
C170 C171 C172 119.3(7) yes . . .
C171 C172 C173 119.4(8) yes . . .
C168 C173 C172 122.6(9) yes . . .
C3 C4 H4 123.314 no . . .
C5 C4 H4 123.296 no . . .
C2 C6 H6A 109.473 no . . .
C2 C6 H6B 109.467 no . . .
C2 C6 H6C 109.478 no . . .
H6A C6 H6B 109.466 no . . .
H6A C6 H6C 109.482 no . . .
H6B C6 H6C 109.461 no . . .
C2 C7 H7A 109.468 no . . .
C2 C7 H7B 109.459 no . . .
C2 C7 H7C 109.467 no . . .
H7A C7 H7B 109.485 no . . .
H7A C7 H7C 109.480 no . . .
H7B C7 H7C 109.468 no . . .
C5 C8 H8A 109.456 no . . .
C5 C8 H8B 109.468 no . . .
C5 C8 H8C 109.467 no . . .
H8A C8 H8B 109.492 no . . .
H8A C8 H8C 109.469 no . . .
H8B C8 H8C 109.475 no . . .
C5 C9 H9A 109.474 no . . .
C5 C9 H9B 109.469 no . . .
C5 C9 H9C 109.464 no . . .
H9A C9 H9B 109.476 no . . .
H9A C9 H9C 109.479 no . . .
H9B C9 H9C 109.466 no . . .
C10B C10A H10A 122.896 no . . .
C102 C10A H10A 122.857 no . . .
C10A C10B H10B 117.096 no . . .
C105 C10B H10B 117.112 no . . .
C10D C10C H10C 121.215 no . . .
C105 C10C H10C 121.207 no . . .
C10C C10D H10D 120.545 no . . .
C102 C10D H10D 120.536 no . . .
C12 C13 H13 120.640 no . . .
C14 C13 H13 120.659 no . . .
C13B C13A H13A 120.147 no . . .
C132 C13A H13A 120.141 no . . .
C13A C13B H13B 119.701 no . . .
C135 C13B H13B 119.708 no . . .
C13D C13C H13C 119.850 no . . .
C135 C13C H13C 119.860 no . . .
C13C C13D H13D 121.207 no . . .
C132 C13D H13D 121.222 no . . .
C13 C14 H14 119.316 no . . .
C15 C14 H14 119.309 no . . .
C15 C16 H16 119.599 no . . .
C17 C16 H16 119.574 no . . .
C16B C16A H16A 121.704 no . . .
C162 C16A H16A 121.682 no . . .
C16A C16B H16B 118.512 no . . .
C165 C16B H16B 118.538 no . . .
C16D C16C H16C 118.433 no . . .
C165 C16C H16C 118.465 no . . .
C16C C16D H16D 122.910 no . . .
C162 C16D H16D 122.930 no . . .
C12 C17 H17 120.128 no . . .
C16 C17 H17 120.126 no . . .
C18 C19 H19 119.512 no . . .
C20 C19 H19 119.528 no . . .
C19 C20 H20 119.929 no . . .
C21 C20 H20 119.934 no . . .
C21 C22 H22 120.057 no . . .
C23 C22 H22 120.041 no . . .
C18 C23 H23 119.222 no . . .
C22 C23 H23 119.232 no . . .
C33 C34 H34 123.081 no . . .
C35 C34 H34 123.041 no . . .
C32 C36 H36A 109.472 no . . .
C32 C36 H36B 109.478 no . . .
C32 C36 H36C 109.484 no . . .
H36A C36 H36B 109.456 no . . .
H36A C36 H36C 109.460 no . . .
H36B C36 H36C 109.478 no . . .
C32 C37 H37A 109.470 no . . .
C32 C37 H37B 109.479 no . . .
C32 C37 H37C 109.461 no . . .
H37A C37 H37B 109.481 no . . .
H37A C37 H37C 109.463 no . . .
H37B C37 H37C 109.473 no . . .
C35 C38 H38A 109.472 no . . .
C35 C38 H38B 109.465 no . . .
C35 C38 H38C 109.474 no . . .
H38A C38 H38B 109.468 no . . .
H38A C38 H38C 109.477 no . . .
H38B C38 H38C 109.470 no . . .
C35 C39 H39A 109.456 no . . .
C35 C39 H39B 109.476 no . . .
C35 C39 H39C 109.465 no . . .
H39A C39 H39B 109.483 no . . .
H39A C39 H39C 109.469 no . . .
H39B C39 H39C 109.478 no . . .
C42 C43 H43 119.952 no . . .
C44 C43 H43 119.981 no . . .
C43 C44 H44 119.765 no . . .
C45 C44 H44 119.769 no . . .
C45 C46 H46 119.404 no . . .
C47 C46 H46 119.397 no . . .
C42 C47 H47 120.302 no . . .
C46 C47 H47 120.292 no . . .
C48 C49 H49 118.956 no . . .
C50 C49 H49 118.941 no . . .
C49 C50 H50 120.760 no . . .
C51 C50 H50 120.763 no . . .
C51 C52 H52 120.487 no . . .
C53 C52 H52 120.489 no . . .
C48 C53 H53 119.487 no . . .
C52 C53 H53 119.488 no . . .
C63 C64 H64 123.304 no . . .
C65 C64 H64 123.340 no . . .
C62 C66 H66A 109.464 no . . .
C62 C66 H66B 109.481 no . . .
C62 C66 H66C 109.476 no . . .
H66A C66 H66B 109.455 no . . .
H66A C66 H66C 109.471 no . . .
H66B C66 H66C 109.480 no . . .
C62 C67 H67A 109.485 no . . .
C62 C67 H67B 109.467 no . . .
C62 C67 H67C 109.454 no . . .
H67A C67 H67B 109.482 no . . .
H67A C67 H67C 109.463 no . . .
H67B C67 H67C 109.477 no . . .
C65 C68 H68A 109.463 no . . .
C65 C68 H68B 109.467 no . . .
C65 C68 H68C 109.470 no . . .
H68A C68 H68B 109.476 no . . .
H68A C68 H68C 109.473 no . . .
H68B C68 H68C 109.477 no . . .
C65 C69 H69A 109.470 no . . .
C65 C69 H69B 109.480 no . . .
C65 C69 H69C 109.470 no . . .
H69A C69 H69B 109.462 no . . .
H69A C69 H69C 109.463 no . . .
H69B C69 H69C 109.483 no . . .
C72 C73 H73 120.380 no . . .
C74 C73 H73 120.381 no . . .
C73 C74 H74 119.448 no . . .
C75 C74 H74 119.464 no . . .
C75 C76 H76 119.493 no . . .
C77 C76 H76 119.480 no . . .
C72 C77 H77 120.720 no . . .
C76 C77 H77 120.722 no . . .
C78 C79 H79 118.931 no . . .
C80 C79 H79 118.971 no . . .
C79 C80 H80 120.469 no . . .
C81 C80 H80 120.465 no . . .
C81 C82 H82 120.260 no . . .
C83 C82 H82 120.272 no . . .
C78 C83 H83 119.405 no . . .
C82 C83 H83 119.394 no . . .
C93 C94 H94 123.578 no . . .
C95 C94 H94 123.607 no . . .
C92 C96 H96A 109.464 no . . .
C92 C96 H96B 109.469 no . . .
C92 C96 H96C 109.478 no . . .
H96A C96 H96B 109.457 no . . .
H96A C96 H96C 109.474 no . . .
H96B C96 H96C 109.485 no . . .
C92 C97 H97A 109.471 no . . .
C92 C97 H97B 109.471 no . . .
C92 C97 H97C 109.474 no . . .
H97A C97 H97B 109.470 no . . .
H97A C97 H97C 109.467 no . . .
H97B C97 H97C 109.475 no . . .
C95 C98 H98A 109.475 no . . .
C95 C98 H98B 109.476 no . . .
C95 C98 H98C 109.477 no . . .
H98A C98 H98B 109.475 no . . .
H98A C98 H98C 109.478 no . . .
H98B C98 H98C 109.446 no . . .
C95 C99 H99A 109.470 no . . .
C95 C99 H99B 109.474 no . . .
C95 C99 H99C 109.465 no . . .
H99A C99 H99B 109.469 no . . .
H99A C99 H99C 109.474 no . . .
H99B C99 H99C 109.476 no . . .
C102 C103 H103 119.900 no . . .
C104 C103 H103 119.890 no . . .
C103 C104 H104 119.324 no . . .
C105 C104 H104 119.297 no . . .
C105 C106 H106 120.974 no . . .
C107 C106 H106 120.972 no . . .
C102 C107 H107 119.083 no . . .
C106 C107 H107 119.109 no . . .
C108 C109 H109 118.081 no . . .
C110 C109 H109 118.077 no . . .
C109 C110 H110 120.755 no . . .
C111 C110 H110 120.754 no . . .
C111 C112 H112 119.362 no . . .
C113 C112 H112 119.363 no . . .
C108 C113 H113 119.672 no . . .
C112 C113 H113 119.666 no . . .
C123 C124 H124 123.683 no . . .
C125 C124 H124 123.657 no . . .
C122 C126 H12A 109.475 no . . .
C122 C126 H12B 109.466 no . . .
C122 C126 H12C 109.476 no . . .
H12A C126 H12B 109.449 no . . .
H12A C126 H12C 109.480 no . . .
H12B C126 H12C 109.482 no . . .
C122 C127 H12D 109.476 no . . .
C122 C127 H12E 109.472 no . . .
C122 C127 H12F 109.473 no . . .
H12D C127 H12E 109.466 no . . .
H12D C127 H12F 109.466 no . . .
H12E C127 H12F 109.474 no . . .
C125 C128 H12G 109.471 no . . .
C125 C128 H12H 109.466 no . . .
C125 C128 H12I 109.463 no . . .
H12G C128 H12H 109.479 no . . .
H12G C128 H12I 109.466 no . . .
H12H C128 H12I 109.482 no . . .
C125 C129 H12J 109.461 no . . .
C125 C129 H12K 109.476 no . . .
C125 C129 H12L 109.466 no . . .
H12J C129 H12K 109.471 no . . .
H12J C129 H12L 109.477 no . . .
H12K C129 H12L 109.478 no . . .
C132 C133 H133 120.372 no . . .
C134 C133 H133 120.343 no . . .
C133 C134 H134 119.357 no . . .
C135 C134 H134 119.347 no . . .
C135 C136 H136 120.393 no . . .
C137 C136 H136 120.367 no . . .
C132 C137 H137 119.365 no . . .
C136 C137 H137 119.372 no . . .
C138 C139 H139 117.872 no . . .
C140 C139 H139 117.910 no . . .
C139 C140 H140 120.764 no . . .
C141 C140 H140 120.759 no . . .
C138 C142 H142 118.572 no . . .
C143 C142 H142 118.551 no . . .
C141 C143 H143 120.104 no . . .
C142 C143 H143 120.082 no . . .
C153 C154 H154 123.205 no . . .
C155 C154 H154 123.218 no . . .
C152 C156 H15A 109.467 no . . .
C152 C156 H15B 109.479 no . . .
C152 C156 H15C 109.479 no . . .
H15A C156 H15B 109.453 no . . .
H15A C156 H15C 109.473 no . . .
H15B C156 H15C 109.477 no . . .
C152 C157 H15D 109.483 no . . .
C152 C157 H15E 109.482 no . . .
C152 C157 H15F 109.470 no . . .
H15D C157 H15E 109.484 no . . .
H15D C157 H15F 109.453 no . . .
H15E C157 H15F 109.455 no . . .
C155 C158 H15G 109.465 no . . .
C155 C158 H15H 109.476 no . . .
C155 C158 H15I 109.458 no . . .
H15G C158 H15H 109.476 no . . .
H15G C158 H15I 109.462 no . . .
H15H C158 H15I 109.490 no . . .
C155 C159 H15J 109.477 no . . .
C155 C159 H15K 109.477 no . . .
C155 C159 H15L 109.469 no . . .
H15J C159 H15K 109.484 no . . .
H15J C159 H15L 109.457 no . . .
H15K C159 H15L 109.464 no . . .
C162 C163 H163 120.197 no . . .
C164 C163 H163 120.164 no . . .
C163 C164 H164 118.922 no . . .
C165 C164 H164 118.907 no . . .
C165 C166 H166 120.928 no . . .
C167 C166 H166 120.960 no . . .
C162 C167 H167 119.381 no . . .
C166 C167 H167 119.372 no . . .
C168 C169 H169 120.700 no . . .
C170 C169 H169 120.696 no . . .
C169 C170 H170 119.026 no . . .
C171 C170 H170 118.984 no . . .
C171 C172 H172 120.311 no . . .
C173 C172 H172 120.308 no . . .
C168 C173 H173 118.689 no . . .
C172 C173 H173 118.704 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 O11 C12 C13 39.4(8) no . . . .
C10 O11 C12 C17 -145.9(5) no . . . .
C12 O11 C10 O10 7.4(10) no . . . .
C12 O11 C10 C3 -172.1(5) no . . . .
C40 O41 C42 C43 145.4(5) no . . . .
C40 O41 C42 C47 -40.4(8) no . . . .
C42 O41 C40 O40 -5.8(10) no . . . .
C42 O41 C40 C33 172.3(5) no . . . .
C70 O71 C72 C73 146.0(5) no . . . .
C70 O71 C72 C77 -39.5(8) no . . . .
C72 O71 C70 O70 -7.0(10) no . . . .
C72 O71 C70 C63 171.9(5) no . . . .
C100 O101 C102 C10A 24.1(10) no . . . .
C100 O101 C102 C10D -150.1(6) no . . . .
C100 O101 C102 C103 -32.4(9) no . . . .
C100 O101 C102 C107 152.5(6) no . . . .
C102 O101 C100 O100 -10.0(10) no . . . .
C102 O101 C100 C93 171.9(5) no . . . .
C130 O131 C132 C13A 33.6(11) no . . . .
C130 O131 C132 C13D -145.2(6) no . . . .
C130 O131 C132 C133 -28.8(9) no . . . .
C130 O131 C132 C137 152.7(6) no . . . .
C132 O131 C130 O130 -12.1(10) no . . . .
C132 O131 C130 C123 171.8(5) no . . . .
C160 O161 C162 C16A 36.0(10) no . . . .
C160 O161 C162 C16D -148.2(6) no . . . .
C160 O161 C162 C163 -27.2(9) no . . . .
C160 O161 C162 C167 151.4(5) no . . . .
C162 O161 C160 O160 -9.4(10) no . . . .
C162 O161 C160 C153 171.2(5) no . . . .
O1 N1 C2 C3 -179.0(5) no . . . .
O1 N1 C2 C6 61.5(7) no . . . .
O1 N1 C2 C7 -60.5(7) no . . . .
O1 N1 C5 C4 178.6(5) no . . . .
O1 N1 C5 C8 -63.6(7) no . . . .
O1 N1 C5 C9 60.2(7) no . . . .
C2 N1 C5 C4 3.1(6) no . . . .
C2 N1 C5 C8 120.9(5) no . . . .
C2 N1 C5 C9 -115.2(5) no . . . .
C5 N1 C2 C3 -3.6(6) no . . . .
C5 N1 C2 C6 -123.1(5) no . . . .
C5 N1 C2 C7 114.9(5) no . . . .
O31 N31 C32 C33 178.4(5) no . . . .
O31 N31 C32 C36 60.8(7) no . . . .
O31 N31 C32 C37 -62.3(7) no . . . .
O31 N31 C35 C34 -178.3(5) no . . . .
O31 N31 C35 C38 -58.5(7) no . . . .
O31 N31 C35 C39 63.3(7) no . . . .
C32 N31 C35 C34 -3.6(6) no . . . .
C32 N31 C35 C38 116.1(5) no . . . .
C32 N31 C35 C39 -122.1(5) no . . . .
C35 N31 C32 C33 3.6(6) no . . . .
C35 N31 C32 C36 -114.0(5) no . . . .
C35 N31 C32 C37 122.9(5) no . . . .
O61 N61 C62 C63 179.2(5) no . . . .
O61 N61 C62 C66 60.2(7) no . . . .
O61 N61 C62 C67 -62.1(7) no . . . .
O61 N61 C65 C64 -178.8(5) no . . . .
O61 N61 C65 C68 -60.1(7) no . . . .
O61 N61 C65 C69 63.9(7) no . . . .
C62 N61 C65 C64 -3.9(6) no . . . .
C62 N61 C65 C68 114.9(5) no . . . .
C62 N61 C65 C69 -121.2(5) no . . . .
C65 N61 C62 C63 4.3(6) no . . . .
C65 N61 C62 C66 -114.7(5) no . . . .
C65 N61 C62 C67 123.0(5) no . . . .
O91 N91 C92 C93 -179.7(5) no . . . .
O91 N91 C92 C96 -60.9(7) no . . . .
O91 N91 C92 C97 62.6(7) no . . . .
O91 N91 C95 C94 -179.6(5) no . . . .
O91 N91 C95 C98 62.1(7) no . . . .
O91 N91 C95 C99 -60.6(7) no . . . .
C92 N91 C95 C94 -0.6(6) no . . . .
C92 N91 C95 C98 -119.0(5) no . . . .
C92 N91 C95 C99 118.3(5) no . . . .
C95 N91 C92 C93 1.3(6) no . . . .
C95 N91 C92 C96 120.2(5) no . . . .
C95 N91 C92 C97 -116.3(5) no . . . .
O121 N121 C122 C123 -179.7(5) no . . . .
O121 N121 C122 C126 -60.2(7) no . . . .
O121 N121 C122 C127 62.4(7) no . . . .
O121 N121 C125 C124 -179.7(5) no . . . .
O121 N121 C125 C128 62.8(7) no . . . .
O121 N121 C125 C129 -60.3(7) no . . . .
C122 N121 C125 C124 -0.7(6) no . . . .
C122 N121 C125 C128 -118.2(5) no . . . .
C122 N121 C125 C129 118.7(5) no . . . .
C125 N121 C122 C123 1.3(6) no . . . .
C125 N121 C122 C126 120.8(5) no . . . .
C125 N121 C122 C127 -116.6(5) no . . . .
O151 N151 C152 C153 -179.9(5) no . . . .
O151 N151 C152 C156 -60.8(7) no . . . .
O151 N151 C152 C157 62.3(7) no . . . .
O151 N151 C155 C154 -179.8(5) no . . . .
O151 N151 C155 C158 61.9(7) no . . . .
O151 N151 C155 C159 -61.2(7) no . . . .
C152 N151 C155 C154 -0.3(6) no . . . .
C152 N151 C155 C158 -118.6(5) no . . . .
C152 N151 C155 C159 118.3(5) no . . . .
C155 N151 C152 C153 0.6(6) no . . . .
C155 N151 C152 C156 119.7(5) no . . . .
C155 N151 C152 C157 -117.2(5) no . . . .
N1 C2 C3 C4 2.7(6) no . . . .
N1 C2 C3 C10 -175.9(5) no . . . .
C6 C2 C3 C4 118.8(5) no . . . .
C6 C2 C3 C10 -59.8(7) no . . . .
C7 C2 C3 C4 -111.7(6) no . . . .
C7 C2 C3 C10 69.7(7) no . . . .
C2 C3 C4 C5 -1.0(7) no . . . .
C2 C3 C10 O10 -6.3(10) no . . . .
C2 C3 C10 O11 173.1(5) no . . . .
C4 C3 C10 O10 175.3(6) no . . . .
C4 C3 C10 O11 -5.3(9) no . . . .
C10 C3 C4 C5 177.5(5) no . . . .
C3 C4 C5 N1 -1.2(7) no . . . .
C3 C4 C5 C8 -117.9(6) no . . . .
C3 C4 C5 C9 115.4(6) no . . . .
C10B C10A C102 O101 170.4(13) no . . . .
C10B C10A C102 C10D -16(2) no . . . .
C10B C10A C102 C103 -80.7(16) no . . . .
C10B C10A C102 C107 37.1(17) no . . . .
C102 C10A C10B C105 19(3) no . . . .
C10A C10B C105 C10C -6(3) no . . . .
C10A C10B C105 C104 67(2) no . . . .
C10A C10B C105 C106 -61(2) no . . . .
C10A C10B C105 C108 171.6(16) no . . . .
C10D C10C C105 C10B -9(2) no . . . .
C10D C10C C105 C104 -55.7(18) no . . . .
C10D C10C C105 C106 65.7(16) no . . . .
C10D C10C C105 C108 172.6(14) no . . . .
C105 C10C C10D C102 12(3) no . . . .
C10C C10D C102 O101 175.8(15) no . . . .
C10C C10D C102 C10A 2(2) no . . . .
C10C C10D C102 C103 42.3(19) no . . . .
C10C C10D C102 C107 -77.7(17) no . . . .
O11 C12 C13 C14 173.7(5) no . . . .
O11 C12 C17 C16 -175.2(4) no . . . .
C13 C12 C17 C16 -0.3(9) no . . . .
C17 C12 C13 C14 -0.7(9) no . . . .
C12 C13 C14 C15 0.6(9) no . . . .
C13B C13A C132 O131 -172.3(14) no . . . .
C13B C13A C132 C13D 6(3) no . . . .
C13B C13A C132 C133 -64.0(17) no . . . .
C13B C13A C132 C137 59(2) no . . . .
C132 C13A C13B C135 -19(3) no . . . .
C13A C13B C135 C13C 22(2) no . . . .
C13A C13B C135 C134 88.4(18) no . . . .
C13A C13B C135 C136 -35.1(18) no . . . .
C13A C13B C135 C138 -169.3(14) no . . . .
C13D C13C C135 C13B -13(2) no . . . .
C13D C13C C135 C134 -52(2) no . . . .
C13D C13C C135 C136 71.4(18) no . . . .
C13D C13C C135 C138 177.6(15) no . . . .
C135 C13C C13D C132 2(3) no . . . .
C13C C13D C132 O131 -179.0(16) no . . . .
C13C C13D C132 C13A 2(2) no . . . .
C13C C13D C132 C133 49.3(19) no . . . .
C13C C13D C132 C137 -70.9(17) no . . . .
C13 C14 C15 C16 0.5(9) no . . . .
C13 C14 C15 C18 179.9(5) no . . . .
C14 C15 C16 C17 -1.6(8) no . . . .
C14 C15 C18 C19 47.5(8) no . . . .
C14 C15 C18 C23 -133.7(6) no . . . .
C16 C15 C18 C19 -133.1(6) no . . . .
C16 C15 C18 C23 45.6(8) no . . . .
C18 C15 C16 C17 179.1(5) no . . . .
C15 C16 C17 C12 1.5(8) no . . . .
C16B C16A C162 O161 -179.6(15) no . . . .
C16B C16A C162 C16D 5(3) no . . . .
C16B C16A C162 C163 -67.6(18) no . . . .
C16B C16A C162 C167 56(2) no . . . .
C162 C16A C16B C165 -10(3) no . . . .
C16A C16B C165 C16C 11(3) no . . . .
C16A C16B C165 C164 80(2) no . . . .
C16A C16B C165 C166 -44(2) no . . . .
C16A C16B C165 C168 -174.1(16) no . . . .
C16D C16C C165 C16B -8(3) no . . . .
C16D C16C C165 C164 -51(2) no . . . .
C16D C16C C165 C166 70.6(19) no . . . .
C16D C16C C165 C168 177.1(16) no . . . .
C165 C16C C16D C162 4(3) no . . . .
C16C C16D C162 O161 -178.2(15) no . . . .
C16C C16D C162 C16A -2(2) no . . . .
C16C C16D C162 C163 46.5(18) no . . . .
C16C C16D C162 C167 -72.9(17) no . . . .
C15 C18 C19 C20 -179.8(5) no . . . .
C15 C18 C23 C22 -179.9(5) no . . . .
C19 C18 C23 C22 -1.1(9) no . . . .
C23 C18 C19 C20 1.5(9) no . . . .
C18 C19 C20 C21 -0.6(9) no . . . .
C19 C20 C21 I21 175.7(5) no . . . .
C19 C20 C21 C22 -0.7(9) no . . . .
I21 C21 C22 C23 -175.4(4) no . . . .
C20 C21 C22 C23 1.1(9) no . . . .
C21 C22 C23 C18 -0.1(10) no . . . .
N31 C32 C33 C34 -2.1(6) no . . . .
N31 C32 C33 C40 175.3(5) no . . . .
C36 C32 C33 C34 114.8(5) no . . . .
C36 C32 C33 C40 -67.8(7) no . . . .
C37 C32 C33 C34 -119.2(5) no . . . .
C37 C32 C33 C40 58.3(7) no . . . .
C32 C33 C34 C35 -0.0(7) no . . . .
C32 C33 C40 O40 6.1(10) no . . . .
C32 C33 C40 O41 -172.0(5) no . . . .
C34 C33 C40 O40 -176.8(6) no . . . .
C34 C33 C40 O41 5.1(9) no . . . .
C40 C33 C34 C35 -177.4(5) no . . . .
C33 C34 C35 N31 2.1(7) no . . . .
C33 C34 C35 C38 -114.8(6) no . . . .
C33 C34 C35 C39 118.9(6) no . . . .
O41 C42 C43 C44 175.0(4) no . . . .
O41 C42 C47 C46 -173.5(5) no . . . .
C43 C42 C47 C46 0.3(9) no . . . .
C47 C42 C43 C44 0.6(9) no . . . .
C42 C43 C44 C45 -1.2(9) no . . . .
C43 C44 C45 C46 0.8(8) no . . . .
C43 C44 C45 C48 -179.1(5) no . . . .
C44 C45 C46 C47 0.2(9) no . . . .
C44 C45 C48 C49 -46.3(8) no . . . .
C44 C45 C48 C53 133.3(6) no . . . .
C46 C45 C48 C49 133.8(6) no . . . .
C46 C45 C48 C53 -46.5(8) no . . . .
C48 C45 C46 C47 -180.0(5) no . . . .
C45 C46 C47 C42 -0.7(9) no . . . .
C45 C48 C49 C50 -179.8(5) no . . . .
C45 C48 C53 C52 179.7(5) no . . . .
C49 C48 C53 C52 -0.7(9) no . . . .
C53 C48 C49 C50 0.6(10) no . . . .
C48 C49 C50 C51 0.4(10) no . . . .
C49 C50 C51 I51 175.9(5) no . . . .
C49 C50 C51 C52 -1.4(9) no . . . .
I51 C51 C52 C53 -175.9(4) no . . . .
C50 C51 C52 C53 1.3(9) no . . . .
C51 C52 C53 C48 -0.3(9) no . . . .
N61 C62 C63 C64 -3.1(6) no . . . .
N61 C62 C63 C70 175.9(5) no . . . .
C66 C62 C63 C64 112.2(6) no . . . .
C66 C62 C63 C70 -68.8(7) no . . . .
C67 C62 C63 C64 -118.4(5) no . . . .
C67 C62 C63 C70 60.6(7) no . . . .
C62 C63 C64 C65 0.9(8) no . . . .
C62 C63 C70 O70 5.5(10) no . . . .
C62 C63 C70 O71 -173.4(5) no . . . .
C64 C63 C70 O70 -175.6(6) no . . . .
C64 C63 C70 O71 5.5(9) no . . . .
C70 C63 C64 C65 -178.0(5) no . . . .
C63 C64 C65 N61 1.7(7) no . . . .
C63 C64 C65 C68 -115.4(6) no . . . .
C63 C64 C65 C69 117.8(6) no . . . .
O71 C72 C73 C74 175.0(4) no . . . .
O71 C72 C77 C76 -173.4(5) no . . . .
C73 C72 C77 C76 0.7(9) no . . . .
C77 C72 C73 C74 0.4(9) no . . . .
C72 C73 C74 C75 -1.3(8) no . . . .
C73 C74 C75 C76 1.1(8) no . . . .
C73 C74 C75 C78 -179.5(5) no . . . .
C74 C75 C76 C77 -0.0(8) no . . . .
C74 C75 C78 C79 -46.4(8) no . . . .
C74 C75 C78 C83 133.0(6) no . . . .
C76 C75 C78 C79 133.1(6) no . . . .
C76 C75 C78 C83 -47.5(8) no . . . .
C78 C75 C76 C77 -179.4(5) no . . . .
C75 C76 C77 C72 -0.9(8) no . . . .
C75 C78 C79 C80 -179.9(5) no . . . .
C75 C78 C83 C82 179.7(5) no . . . .
C79 C78 C83 C82 -0.9(9) no . . . .
C83 C78 C79 C80 0.6(9) no . . . .
C78 C79 C80 C81 0.8(10) no . . . .
C79 C80 C81 I81 176.1(5) no . . . .
C79 C80 C81 C82 -1.9(9) no . . . .
I81 C81 C82 C83 -176.2(4) no . . . .
C80 C81 C82 C83 1.6(9) no . . . .
C81 C82 C83 C78 -0.2(9) no . . . .
N91 C92 C93 C94 -1.6(6) no . . . .
N91 C92 C93 C100 176.4(5) no . . . .
C96 C92 C93 C94 -117.8(6) no . . . .
C96 C92 C93 C100 60.2(7) no . . . .
C97 C92 C93 C94 113.0(6) no . . . .
C97 C92 C93 C100 -69.0(7) no . . . .
C92 C93 C94 C95 1.4(7) no . . . .
C92 C93 C100 O100 2.1(11) no . . . .
C92 C93 C100 O101 -179.9(5) no . . . .
C94 C93 C100 O100 179.8(7) no . . . .
C94 C93 C100 O101 -2.2(10) no . . . .
C100 C93 C94 C95 -176.5(6) no . . . .
C93 C94 C95 N91 -0.5(7) no . . . .
C93 C94 C95 C98 116.7(6) no . . . .
C93 C94 C95 C99 -117.8(6) no . . . .
O101 C102 C103 C104 -178.3(7) no . . . .
O101 C102 C107 C106 177.2(7) no . . . .
C10A C102 C103 C104 76.5(14) no . . . .
C10A C102 C107 C106 -44.6(13) no . . . .
C10D C102 C103 C104 -55.2(13) no . . . .
C10D C102 C107 C106 79.7(14) no . . . .
C103 C102 C107 C106 1.7(13) no . . . .
C107 C102 C103 C104 -3.3(14) no . . . .
C102 C103 C104 C105 7.6(16) no . . . .
C103 C104 C105 C10B -73.5(11) no . . . .
C103 C104 C105 C10C 46.1(11) no . . . .
C103 C104 C105 C106 -9.8(14) no . . . .
C103 C104 C105 C108 176.2(8) no . . . .
C10B C105 C106 C107 50.3(12) no . . . .
C10B C105 C108 C109 66.3(16) no . . . .
C10B C105 C108 C113 -114.7(13) no . . . .
C10C C105 C106 C107 -68.7(12) no . . . .
C10C C105 C108 C109 -116.0(11) no . . . .
C10C C105 C108 C113 63.0(13) no . . . .
C104 C105 C106 C107 7.9(13) no . . . .
C104 C105 C108 C109 125.5(9) no . . . .
C104 C105 C108 C113 -55.5(11) no . . . .
C106 C105 C108 C109 -48.4(10) no . . . .
C106 C105 C108 C113 130.5(8) no . . . .
C108 C105 C106 C107 -177.9(6) no . . . .
C105 C106 C107 C102 -3.9(14) no . . . .
C105 C108 C109 C110 177.1(7) no . . . .
C105 C108 C113 C112 177.5(8) no . . . .
C109 C108 C113 C112 -3.5(14) no . . . .
C113 C108 C109 C110 -1.9(14) no . . . .
C108 C109 C110 C111 7.9(14) no . . . .
C109 C110 C111 I111 174.5(7) no . . . .
C109 C110 C111 C112 -8.1(12) no . . . .
I111 C111 C112 C113 -179.7(6) no . . . .
C110 C111 C112 C113 3.1(14) no . . . .
C111 C112 C113 C108 3.0(16) no . . . .
N121 C122 C123 C124 -1.6(6) no . . . .
N121 C122 C123 C130 176.2(5) no . . . .
C126 C122 C123 C124 -117.8(6) no . . . .
C126 C122 C123 C130 60.0(7) no . . . .
C127 C122 C123 C124 112.9(6) no . . . .
C127 C122 C123 C130 -69.3(8) no . . . .
C122 C123 C124 C125 1.4(8) no . . . .
C122 C123 C130 O130 3.3(11) no . . . .
C122 C123 C130 O131 179.3(5) no . . . .
C124 C123 C130 O130 -179.1(6) no . . . .
C124 C123 C130 O131 -3.1(10) no . . . .
C130 C123 C124 C125 -176.3(6) no . . . .
C123 C124 C125 N121 -0.4(7) no . . . .
C123 C124 C125 C128 116.1(6) no . . . .
C123 C124 C125 C129 -117.5(6) no . . . .
O131 C132 C133 C134 -174.9(7) no . . . .
O131 C132 C137 C136 177.1(7) no . . . .
C13A C132 C133 C134 75.4(15) no . . . .
C13A C132 C137 C136 -48.9(13) no . . . .
C13D C132 C133 C134 -51.9(13) no . . . .
C13D C132 C137 C136 77.5(13) no . . . .
C133 C132 C137 C136 -1.4(14) no . . . .
C137 C132 C133 C134 3.5(14) no . . . .
C132 C133 C134 C135 -2.1(16) no . . . .
C133 C134 C135 C13B -72.4(10) no . . . .
C133 C134 C135 C13C 51.4(11) no . . . .
C133 C134 C135 C136 -1.4(14) no . . . .
C133 C134 C135 C138 -179.6(8) no . . . .
C13B C135 C136 C137 44.5(11) no . . . .
C13B C135 C138 C139 77.9(13) no . . . .
C13B C135 C138 C142 -102.7(12) no . . . .
C13C C135 C136 C137 -69.6(13) no . . . .
C13C C135 C138 C139 -113.7(12) no . . . .
C13C C135 C138 C142 65.7(14) no . . . .
C134 C135 C136 C137 3.5(13) no . . . .
C134 C135 C138 C139 129.8(9) no . . . .
C134 C135 C138 C142 -50.8(11) no . . . .
C136 C135 C138 C139 -48.4(10) no . . . .
C136 C135 C138 C142 131.0(8) no . . . .
C138 C135 C136 C137 -178.3(6) no . . . .
C135 C136 C137 C132 -2.1(15) no . . . .
C135 C138 C139 C140 176.4(7) no . . . .
C135 C138 C142 C143 -179.8(8) no . . . .
C139 C138 C142 C143 -0.4(14) no . . . .
C142 C138 C139 C140 -3.0(14) no . . . .
C138 C139 C140 C141 8.5(15) no . . . .
C139 C140 C141 I141 173.7(7) no . . . .
C139 C140 C141 C143 -10.2(12) no . . . .
I141 C141 C143 C142 -176.9(6) no . . . .
C140 C141 C143 C142 7.2(13) no . . . .
C138 C142 C143 C141 -1.8(17) no . . . .
N151 C152 C153 C154 -0.6(6) no . . . .
N151 C152 C153 C160 175.7(5) no . . . .
C156 C152 C153 C154 -116.6(6) no . . . .
C156 C152 C153 C160 59.8(7) no . . . .
C157 C152 C153 C154 115.0(6) no . . . .
C157 C152 C153 C160 -68.6(7) no . . . .
C152 C153 C154 C155 0.5(7) no . . . .
C152 C153 C160 O160 1.0(10) no . . . .
C152 C153 C160 O161 -179.7(5) no . . . .
C154 C153 C160 O160 176.7(6) no . . . .
C154 C153 C160 O161 -3.9(9) no . . . .
C160 C153 C154 C155 -175.6(5) no . . . .
C153 C154 C155 N151 -0.1(7) no . . . .
C153 C154 C155 C158 117.5(6) no . . . .
C153 C154 C155 C159 -117.0(6) no . . . .
O161 C162 C163 C164 -174.7(7) no . . . .
O161 C162 C167 C166 177.3(7) no . . . .
C16A C162 C163 C164 78.7(16) no . . . .
C16A C162 C167 C166 -52.0(13) no . . . .
C16D C162 C163 C164 -48.9(13) no . . . .
C16D C162 C167 C166 77.3(13) no . . . .
C163 C162 C167 C166 -4.1(14) no . . . .
C167 C162 C163 C164 6.9(14) no . . . .
C162 C163 C164 C165 -4.1(17) no . . . .
C163 C164 C165 C16B -71.8(11) no . . . .
C163 C164 C165 C16C 51.8(12) no . . . .
C163 C164 C165 C166 -1.5(15) no . . . .
C163 C164 C165 C168 -176.6(9) no . . . .
C16B C165 C166 C167 48.4(13) no . . . .
C16B C165 C168 C169 85.2(15) no . . . .
C16B C165 C168 C173 -110.8(14) no . . . .
C16C C165 C166 C167 -70.3(14) no . . . .
C16C C165 C168 C169 -100.0(13) no . . . .
C16C C165 C168 C173 64.0(15) no . . . .
C164 C165 C166 C167 4.2(13) no . . . .
C164 C165 C168 C169 141.2(8) no . . . .
C164 C165 C168 C173 -54.8(11) no . . . .
C166 C165 C168 C169 -33.8(10) no . . . .
C166 C165 C168 C173 130.2(8) no . . . .
C168 C165 C166 C167 179.4(6) no . . . .
C165 C166 C167 C162 -1.5(14) no . . . .
C165 C168 C169 C170 -176.4(6) no . . . .
C165 C168 C173 C172 -179.8(8) no . . . .
C169 C168 C173 C172 -14.9(14) no . . . .
C173 C168 C169 C170 18.7(11) no . . . .
C168 C169 C170 C171 -11.5(13) no . . . .
C169 C170 C171 I171 -177.4(7) no . . . .
C169 C170 C171 C172 -0.9(13) no . . . .
I171 C171 C172 C173 -178.4(6) no . . . .
C170 C171 C172 C173 5.3(14) no . . . .
C171 C172 C173 C168 3.2(17) 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 C3 3.508(7) no . .
O1 C4 3.500(8) no . .
O1 C6 2.988(8) no . .
O1 C7 2.958(8) no . .
O1 C8 3.013(8) no . .
O1 C9 2.978(9) no . .
O10 C2 2.979(7) no . .
O10 C4 3.585(8) no . .
O10 C6 3.223(8) no . .
O10 C7 3.294(8) no . .
O10 C12 2.798(8) no . .
O10 C13 2.914(8) no . .
O11 C4 2.725(7) no . .
O31 C33 3.534(7) no . .
O31 C34 3.511(8) no . .
O31 C36 2.987(7) no . .
O31 C37 2.984(8) no . .
O31 C38 2.980(9) no . .
O31 C39 3.018(8) no . .
O40 C32 3.005(8) no . .
O40 C34 3.581(8) no . .
O40 C36 3.276(8) no . .
O40 C37 3.229(8) no . .
O40 C42 2.794(8) no . .
O40 C47 2.919(8) no . .
O41 C34 2.717(7) no . .
O61 C63 3.514(7) no . .
O61 C64 3.510(8) no . .
O61 C66 2.962(7) no . .
O61 C67 2.979(8) no . .
O61 C68 2.993(9) no . .
O61 C69 3.011(8) no . .
O70 C62 2.987(7) no . .
O70 C64 3.589(8) no . .
O70 C66 3.295(8) no . .
O70 C67 3.228(8) no . .
O70 C72 2.797(8) no . .
O70 C77 2.913(8) no . .
O71 C64 2.718(7) no . .
O91 C93 3.517(8) no . .
O91 C94 3.509(8) no . .
O91 C96 2.964(8) no . .
O91 C97 2.968(8) no . .
O91 C98 3.009(8) no . .
O91 C99 2.989(9) no . .
O100 C10A 2.70(2) no . .
O100 C92 2.976(8) no . .
O100 C94 3.579(9) no . .
O100 C96 3.194(10) no . .
O100 C97 3.301(9) no . .
O100 C102 2.763(11) no . .
O100 C103 2.863(14) no . .
O101 C10C 3.59(2) no . .
O101 C94 2.737(8) no . .
O121 C123 3.505(8) no . .
O121 C124 3.515(8) no . .
O121 C126 2.965(8) no . .
O121 C127 2.966(8) no . .
O121 C128 3.017(8) no . .
O121 C129 2.991(9) no . .
O130 C13A 2.79(2) no . .
O130 C122 2.966(8) no . .
O130 C124 3.566(9) no . .
O130 C126 3.196(10) no . .
O130 C127 3.286(9) no . .
O130 C132 2.778(11) no . .
O130 C133 2.835(14) no . .
O131 C13C 3.59(2) no . .
O131 C124 2.724(8) no . .
O151 C153 3.525(8) no . .
O151 C154 3.506(8) no . .
O151 C156 2.962(8) no . .
O151 C157 2.976(8) no . .
O151 C158 3.015(8) no . .
O151 C159 2.999(10) no . .
O160 C16A 2.77(2) no . .
O160 C152 2.979(9) no . .
O160 C154 3.587(9) no . .
O160 C156 3.190(10) no . .
O160 C157 3.298(9) no . .
O160 C162 2.765(11) no . .
O160 C163 2.829(15) no . .
O161 C154 2.745(7) no . .
C2 C8 3.591(8) no . .
C2 C9 3.539(10) no . .
C3 C8 3.432(8) no . .
C3 C9 3.419(9) no . .
C4 C6 3.476(10) no . .
C4 C7 3.421(9) no . .
C5 C6 3.592(10) no . .
C5 C7 3.512(9) no . .
C6 C10 3.180(10) no . .
C7 C10 3.261(9) no . .
C10 C13 3.009(9) no . .
C10 C17 3.549(10) no . .
C10A C10C 2.82(3) no . .
C10A C100 2.921(19) no . .
C10B C10D 2.73(3) no . .
C10B C109 3.21(2) no . .
C10B C113 3.54(2) no . .
C10C C109 3.583(19) no . .
C10C C113 3.22(2) no . .
C10D C100 3.50(2) no . .
C12 C15 2.774(9) no . .
C13 C16 2.767(10) no . .
C13A C13C 2.77(3) no . .
C13A C130 2.98(2) no . .
C13B C13D 2.79(3) no . .
C13B C139 3.30(2) no . .
C13B C142 3.48(2) no . .
C13C C139 3.57(2) no . .
C13C C142 3.23(2) no . .
C13D C130 3.51(2) no . .
C14 C17 2.757(10) no . .
C14 C19 3.097(9) no . .
C16 C23 3.020(8) no . .
C16A C16C 2.78(3) no . .
C16A C160 2.94(2) no . .
C16B C16D 2.81(3) no . .
C16B C169 3.34(3) no . .
C16B C173 3.45(2) no . .
C16C C169 3.53(2) no . .
C16C C173 3.21(2) no . .
C16D C160 3.57(2) no . .
C18 C21 2.801(9) no . .
C19 C22 2.762(9) no . .
C20 C23 2.758(9) no . .
C32 C38 3.523(10) no . .
C32 C39 3.571(8) no . .
C33 C38 3.443(9) no . .
C33 C39 3.453(8) no . .
C34 C36 3.421(9) no . .
C34 C37 3.466(10) no . .
C35 C36 3.518(9) no . .
C35 C37 3.576(10) no . .
C36 C40 3.261(9) no . .
C37 C40 3.204(10) no . .
C40 C43 3.535(10) no . .
C40 C47 2.997(9) no . .
C42 C45 2.781(9) no . .
C43 C46 2.761(10) no . .
C44 C47 2.774(11) no . .
C44 C49 3.026(9) no . .
C46 C53 3.100(9) no . .
C48 C51 2.784(8) no . .
C49 C52 2.765(10) no . .
C50 C53 2.777(10) no . .
C62 C68 3.543(10) no . .
C62 C69 3.585(8) no . .
C63 C68 3.428(9) no . .
C63 C69 3.429(8) no . .
C64 C66 3.428(9) no . .
C64 C67 3.468(10) no . .
C65 C66 3.518(9) no . .
C65 C67 3.586(10) no . .
C66 C70 3.259(9) no . .
C67 C70 3.180(10) no . .
C70 C73 3.551(10) no . .
C70 C77 3.006(9) no . .
C72 C75 2.773(8) no . .
C73 C76 2.769(10) no . .
C74 C77 2.774(10) no . .
C74 C79 3.044(8) no . .
C76 C83 3.088(9) no . .
C78 C81 2.803(8) no . .
C79 C82 2.772(9) no . .
C80 C83 2.784(10) no . .
C92 C98 3.568(9) no . .
C92 C99 3.552(10) no . .
C93 C98 3.437(8) no . .
C93 C99 3.442(9) no . .
C94 C96 3.456(11) no . .
C94 C97 3.423(10) no . .
C95 C96 3.544(11) no . .
C95 C97 3.511(10) no . .
C96 C100 3.182(11) no . .
C97 C100 3.253(10) no . .
C100 C103 2.992(13) no . .
C100 C107 3.540(14) no . .
C102 C105 2.768(10) no . .
C103 C106 2.745(19) no . .
C104 C107 2.716(19) no . .
C104 C109 3.526(16) no . .
C104 C113 3.102(17) no . .
C106 C109 3.021(12) no . .
C108 C111 2.784(9) no . .
C109 C112 2.663(12) no . .
C110 C113 2.712(13) no . .
C122 C128 3.561(9) no . .
C122 C129 3.558(10) no . .
C123 C128 3.410(9) no . .
C123 C129 3.436(9) no . .
C124 C126 3.467(11) no . .
C124 C127 3.424(10) no . .
C125 C126 3.565(11) no . .
C125 C127 3.523(10) no . .
C126 C130 3.190(11) no . .
C127 C130 3.255(10) no . .
C130 C133 2.963(14) no . .
C130 C137 3.556(14) no . .
C132 C135 2.773(10) no . .
C133 C136 2.74(2) no . .
C134 C137 2.724(18) no . .
C134 C139 3.546(15) no . .
C134 C142 3.066(16) no . .
C136 C139 3.026(12) no . .
C136 C142 3.590(15) no . .
C138 C141 2.791(9) no . .
C139 C143 2.671(12) no . .
C140 C142 2.696(13) no . .
C152 C158 3.567(9) no . .
C152 C159 3.561(10) no . .
C153 C158 3.440(9) no . .
C153 C159 3.450(10) no . .
C154 C156 3.456(11) no . .
C154 C157 3.428(10) no . .
C155 C156 3.548(11) no . .
C155 C157 3.530(10) no . .
C156 C160 3.185(11) no . .
C157 C160 3.239(10) no . .
C160 C163 2.975(15) no . .
C160 C167 3.549(15) no . .
C162 C165 2.764(10) no . .
C163 C166 2.77(2) no . .
C164 C167 2.728(19) no . .
C164 C173 3.096(17) no . .
C166 C169 3.031(13) no . .
C168 C171 2.781(10) no . .
C169 C172 2.737(12) no . .
C170 C173 2.693(13) no . .
I21 O151 3.177(4) no . 1_565
I51 O121 3.183(4) no . 2_666
I81 O91 3.182(4) no . 2_666
I111 O61 3.158(4) no . 2_775
I141 O31 3.152(4) no . 2_775
I171 O1 3.160(4) no . 1_654
O1 I171 3.160(4) no . 1_456
O10 C14 3.368(9) no . 2_676
O11 C36 3.383(8) no . 2_776
O31 I141 3.152(4) no . 2_775
O31 C128 3.600(9) no . 1_655
O40 C76 3.358(9) no . 2_766
O41 C66 3.389(8) no . .
O61 I111 3.158(4) no . 2_775
O70 C46 3.361(9) no . 2_766
O71 C7 3.392(8) no . 2_666
O91 I81 3.182(4) no . 2_666
O91 C39 3.589(9) no . .
O100 C104 3.478(15) no . 2_775
O101 C157 3.488(9) no . 1_565
O121 I51 3.183(4) no . 2_666
O121 C68 3.587(8) no . .
O121 C69 3.595(9) no . .
O130 C164 3.515(15) no . 2_765
O131 C97 3.477(9) no . .
O151 I21 3.177(4) no . 1_545
O151 C8 3.592(9) no . 2_766
O160 C13B 3.55(2) no . 2_765
O160 C134 3.502(14) no . 2_765
O161 C127 3.484(9) no . 1_655
C7 O71 3.392(8) no . 2_666
C7 C70 3.581(9) no . 2_666
C8 O151 3.592(9) no . 2_766
C10 C36 3.566(9) no . 2_776
C10A C142 3.28(2) no . .
C10B C142 3.04(2) no . .
C10B C143 3.21(2) no . .
C10C C169 3.32(2) no . 2_775
C10D C169 3.32(2) no . 2_775
C10D C170 3.42(2) no . 2_775
C13A C173 3.21(2) no . 1_455
C13B O160 3.55(2) no . 2_765
C13B C172 3.334(19) no . 1_455
C13B C173 3.151(19) no . 1_455
C13C C139 3.55(2) no . 2_675
C13D C139 3.54(2) no . 2_675
C13D C140 3.45(2) no . 2_675
C14 O10 3.368(9) no . 2_676
C16 C16 3.535(9) no . 2_776
C16 C43 3.448(9) no . .
C16A C113 3.16(2) no . 1_545
C16B C112 3.27(2) no . 1_545
C16B C113 3.07(2) no . 1_545
C16C C109 3.58(3) no . 2_775
C16D C109 3.51(2) no . 2_775
C16D C110 3.43(2) no . 2_775
C17 C44 3.445(9) no . .
C36 O11 3.383(8) no . 2_776
C36 C10 3.566(9) no . 2_776
C39 O91 3.589(9) no . .
C40 C66 3.580(9) no . .
C43 C16 3.448(9) no . .
C44 C17 3.445(9) no . .
C44 C74 3.523(9) no . 2_666
C46 O70 3.361(9) no . 2_766
C66 O41 3.389(8) no . .
C66 C40 3.580(9) no . .
C68 O121 3.587(8) no . .
C69 O121 3.595(9) no . .
C70 C7 3.581(9) no . 2_666
C73 C74 3.456(9) no . 2_666
C74 C44 3.523(9) no . 2_666
C74 C73 3.456(9) no . 2_666
C76 O40 3.358(9) no . 2_766
C97 O131 3.477(9) no . .
C97 C130 3.522(10) no . .
C100 C157 3.553(10) no . 1_565
C104 O100 3.478(15) no . 2_775
C106 C136 3.364(18) no . 2_675
C106 C137 3.208(18) no . 2_675
C107 C136 3.237(18) no . 2_675
C109 C16C 3.58(3) no . 2_775
C109 C16D 3.51(2) no . 2_775
C110 C16D 3.43(2) no . 2_775
C112 C16B 3.27(2) no . 1_565
C113 C16A 3.16(2) no . 1_565
C113 C16B 3.07(2) no . 1_565
C127 O161 3.484(9) no . 1_455
C127 C160 3.554(10) no . 1_455
C128 O31 3.600(9) no . 1_455
C130 C97 3.522(10) no . .
C134 O160 3.502(14) no . 2_765
C136 C106 3.364(18) no . 2_675
C136 C107 3.237(18) no . 2_675
C137 C106 3.208(18) no . 2_675
C139 C13C 3.55(2) no . 2_675
C139 C13D 3.54(2) no . 2_675
C140 C13D 3.45(2) no . 2_675
C142 C10A 3.28(2) no . .
C142 C10B 3.04(2) no . .
C143 C10B 3.21(2) no . .
C157 O101 3.488(9) no . 1_545
C157 C100 3.553(10) no . 1_545
C160 C127 3.554(10) no . 1_655
C164 O130 3.515(15) no . 2_765
C166 C166 3.323(17) no . 2_765
C166 C167 3.204(18) no . 2_765
C167 C166 3.204(18) no . 2_765
C169 C10C 3.32(2) no . 2_775
C169 C10D 3.32(2) no . 2_775
C170 C10D 3.42(2) no . 2_775
C172 C13B 3.334(19) no . 1_655
C173 C13A 3.21(2) no . 1_655
C173 C13B 3.151(19) no . 1_655
I21 H20 3.1147 no . .
I21 H22 3.0423 no . .
I51 H50 3.0342 no . .
I51 H52 3.1163 no . .
I81 H80 3.0325 no . .
I81 H82 3.1255 no . .
I111 H110 3.0228 no . .
I111 H112 3.0922 no . .
I141 H140 3.0296 no . .
I141 H143 3.1038 no . .
I171 H170 2.9915 no . .
I171 H172 3.0922 no . .
O1 H6A 2.7637 no . .
O1 H6C 3.2055 no . .
O1 H7B 2.7303 no . .
O1 H7C 3.1618 no . .
O1 H8B 2.7759 no . .
O1 H8C 3.2705 no . .
O1 H9A 2.6940 no . .
O1 H9C 3.2812 no . .
O10 H6B 2.6665 no . .
O10 H6C 3.5863 no . .
O10 H7A 2.7567 no . .
O10 H13 2.5055 no . .
O11 H4 2.4765 no . .
O11 H13 2.6644 no . .
O11 H17 2.4771 no . .
O31 H36B 3.2135 no . .
O31 H36C 2.7656 no . .
O31 H37A 2.7313 no . .
O31 H37B 3.2536 no . .
O31 H38A 2.7545 no . .
O31 H38B 3.1902 no . .
O31 H39A 3.2922 no . .
O31 H39B 2.7652 no . .
O40 H36A 2.7240 no . .
O40 H37B 3.5378 no . .
O40 H37C 2.6908 no . .
O40 H47 2.5117 no . .
O41 H34 2.4701 no . .
O41 H43 2.4815 no . .
O41 H47 2.6702 no . .
O61 H66B 3.1775 no . .
O61 H66C 2.7289 no . .
O61 H67A 2.7529 no . .
O61 H67B 3.1962 no . .
O61 H68A 3.0593 no . .
O61 H68C 2.8997 no . .
O61 H69A 3.2777 no . .
O61 H69B 2.7637 no . .
O70 H66A 2.7571 no . .
O70 H67B 3.5905 no . .
O70 H67C 2.6698 no . .
O70 H77 2.5046 no . .
O71 H64 2.4675 no . .
O71 H73 2.4766 no . .
O71 H77 2.6752 no . .
O91 H96A 2.7109 no . .
O91 H96B 3.2162 no . .
O91 H97A 3.2541 no . .
O91 H97B 2.6905 no . .
O91 H98A 3.2267 no . .
O91 H98B 2.8002 no . .
O91 H99A 2.8278 no . .
O91 H99B 3.1353 no . .
O100 H10A 2.1347 no . .
O100 H96B 3.5064 no . .
O100 H96C 2.6543 no . .
O100 H97C 2.8076 no . .
O100 H103 2.4431 no . .
O101 H10A 2.6867 no . .
O101 H94 2.4983 no . .
O101 H103 2.6858 no . .
O101 H107 2.4457 no . .
O101 H10D 2.3985 no . .
O121 H12A 2.7071 no . .
O121 H12B 3.2204 no . .
O121 H12D 3.1309 no . .
O121 H12E 2.7782 no . .
O121 H12G 3.2660 no . .
O121 H12H 2.7815 no . .
O121 H12J 2.7107 no . .
O121 H12K 3.2872 no . .
O130 H12B 3.5086 no . .
O130 H12C 2.6646 no . .
O130 H12F 2.7279 no . .
O130 H13A 2.3544 no . .
O130 H133 2.3629 no . .
O131 H13A 2.6490 no . .
O131 H13D 2.4499 no . .
O131 H124 2.4755 no . .
O131 H133 2.6660 no . .
O131 H137 2.4804 no . .
O151 H15A 2.7175 no . .
O151 H15B 3.1985 no . .
O151 H15D 3.2609 no . .
O151 H15E 2.7046 no . .
O151 H15G 3.2358 no . .
O151 H15H 2.8019 no . .
O151 H15J 3.2957 no . .
O151 H15L 2.7239 no . .
O160 H15B 3.5142 no . .
O160 H15C 2.6413 no . .
O160 H15F 2.7949 no . .
O160 H16A 2.3100 no . .
O160 H163 2.3452 no . .
O161 H16A 2.6301 no . .
O161 H16D 2.5192 no . .
O161 H154 2.5096 no . .
O161 H163 2.6989 no . .
O161 H167 2.4494 no . .
N1 H4 3.1866 no . .
N1 H6A 2.6745 no . .
N1 H6B 3.2996 no . .
N1 H6C 2.6285 no . .
N1 H7A 3.2894 no . .
N1 H7B 2.6603 no . .
N1 H7C 2.6061 no . .
N1 H8A 3.3162 no . .
N1 H8B 2.6816 no . .
N1 H8C 2.6667 no . .
N1 H9A 2.6376 no . .
N1 H9B 3.3104 no . .
N1 H9C 2.6960 no . .
N31 H34 3.1866 no . .
N31 H36A 3.3213 no . .
N31 H36B 2.6605 no . .
N31 H36C 2.7042 no . .
N31 H37A 2.6623 no . .
N31 H37B 2.6659 no . .
N31 H37C 3.3088 no . .
N31 H38A 2.6712 no . .
N31 H38B 2.6365 no . .
N31 H38C 3.2967 no . .
N31 H39A 2.6630 no . .
N31 H39B 2.6436 no . .
N31 H39C 3.2955 no . .
N61 H64 3.1963 no . .
N61 H66A 3.2933 no . .
N61 H66B 2.6205 no . .
N61 H66C 2.6607 no . .
N61 H67A 2.6651 no . .
N61 H67B 2.6166 no . .
N61 H67C 3.2928 no . .
N61 H68A 2.5713 no . .
N61 H68B 3.3065 no . .
N61 H68C 2.7988 no . .
N61 H69A 2.6644 no . .
N61 H69B 2.6656 no . .
N61 H69C 3.3127 no . .
N91 H94 3.1899 no . .
N91 H96A 2.6422 no . .
N91 H96B 2.6379 no . .
N91 H96C 3.2899 no . .
N91 H97A 2.6522 no . .
N91 H97B 2.6195 no . .
N91 H97C 3.2900 no . .
N91 H98A 2.6476 no . .
N91 H98B 2.7026 no . .
N91 H98C 3.3107 no . .
N91 H99A 2.7312 no . .
N91 H99B 2.5986 no . .
N91 H99C 3.2970 no . .
N121 H12A 2.6412 no . .
N121 H12B 2.6461 no . .
N121 H12C 3.2922 no . .
N121 H12D 2.5756 no . .
N121 H12E 2.6905 no . .
N121 H12F 3.2825 no . .
N121 H12G 2.6647 no . .
N121 H12H 2.6810 no . .
N121 H12I 3.3173 no . .
N121 H12J 2.6372 no . .
N121 H12K 2.6923 no . .
N121 H12L 3.3102 no . .
N121 H124 3.1992 no . .
N151 H15A 2.6471 no . .
N151 H15B 2.6254 no . .
N151 H15C 3.2857 no . .
N151 H15D 2.6537 no . .
N151 H15E 2.6238 no . .
N151 H15F 3.2871 no . .
N151 H15G 2.6537 no . .
N151 H15H 2.7049 no . .
N151 H15I 3.3164 no . .
N151 H15J 2.6961 no . .
N151 H15K 3.3141 no . .
N151 H15L 2.6485 no . .
N151 H154 3.1871 no . .
C2 H4 3.2747 no . .
C2 H8C 3.5054 no . .
C2 H9C 3.4422 no . .
C3 H6A 3.3737 no . .
C3 H6B 2.8078 no . .
C3 H6C 2.7000 no . .
C3 H7A 2.8096 no . .
C3 H7B 3.3735 no . .
C3 H7C 2.6947 no . .
C3 H8C 3.3328 no . .
C3 H9C 3.2985 no . .
C4 H6C 3.3983 no . .
C4 H7C 3.3031 no . .
C4 H8A 2.7761 no . .
C4 H8B 3.3357 no . .
C4 H8C 2.6419 no . .
C4 H9A 3.3349 no . .
C4 H9B 2.8228 no . .
C4 H9C 2.6216 no . .
C5 H6C 3.5029 no . .
C5 H7C 3.3670 no . .
C6 H7A 2.7315 no . .
C6 H7B 2.6936 no . .
C6 H7C 3.3583 no . .
C7 H6A 2.6902 no . .
C7 H6B 2.7319 no . .
C7 H6C 3.3595 no . .
C7 H9C 3.5908 no . .
C8 H4 2.8785 no . .
C8 H9A 2.7736 no . .
C8 H9B 2.6665 no . .
C8 H9C 3.3631 no . .
C9 H4 2.9045 no . .
C9 H7C 3.5218 no . .
C9 H8A 2.7036 no . .
C9 H8B 2.7342 no . .
C9 H8C 3.3658 no . .
C10 H4 2.7290 no . .
C10 H6B 2.9656 no . .
C10 H6C 3.3547 no . .
C10 H7A 3.0574 no . .
C10 H7C 3.4746 no . .
C10 H13 2.8107 no . .
C10A H10D 3.2580 no . .
C10B H10C 3.2816 no . .
C10B H109 3.0681 no . .
C10C H10B 3.2799 no . .
C10C H113 3.0702 no . .
C10D H10A 3.2640 no . .
C12 H14 3.2411 no . .
C12 H16 3.2315 no . .
C13 H17 3.2498 no . .
C13A H13D 3.2549 no . .
C13B H13C 3.2792 no . .
C13B H139 3.2186 no . .
C13B H142 3.5473 no . .
C13C H13B 3.2752 no . .
C13C H142 3.1096 no . .
C13D H13A 3.2523 no . .
C14 H16 3.2444 no . .
C14 H19 2.9107 no . .
C15 H13 3.2763 no . .
C15 H17 3.2701 no . .
C15 H19 2.6840 no . .
C15 H23 2.6226 no . .
C16 H14 3.2439 no . .
C16 H23 2.7939 no . .
C16A H16D 3.3127 no . .
C16B H16C 3.2138 no . .
C16B H169 3.3848 no . .
C16B H173 3.5547 no . .
C16C H16B 3.2266 no . .
C16C H173 3.0698 no . .
C16D H16A 3.3186 no . .
C17 H13 3.2507 no . .
C18 H14 2.6631 no . .
C18 H16 2.6479 no . .
C18 H20 3.2769 no . .
C18 H22 3.2662 no . .
C19 H14 2.8983 no . .
C19 H23 3.2396 no . .
C20 H22 3.2524 no . .
C21 H19 3.2564 no . .
C21 H23 3.2540 no . .
C22 H20 3.2513 no . .
C23 H16 2.8040 no . .
C23 H19 3.2379 no . .
C32 H34 3.2708 no . .
C32 H38B 3.4009 no . .
C32 H39A 3.4996 no . .
C33 H36A 2.7838 no . .
C33 H36B 2.6816 no . .
C33 H36C 3.3735 no . .
C33 H37A 3.3787 no . .
C33 H37B 2.6831 no . .
C33 H37C 2.8201 no . .
C33 H38B 3.3468 no . .
C33 H39A 3.3562 no . .
C34 H36B 3.3081 no . .
C34 H37B 3.3784 no . .
C34 H38A 3.3540 no . .
C34 H38B 2.6935 no . .
C34 H38C 2.7810 no . .
C34 H39A 2.6367 no . .
C34 H39B 3.3326 no . .
C34 H39C 2.7857 no . .
C35 H36B 3.3890 no . .
C35 H37B 3.5068 no . .
C36 H37A 2.7360 no . .
C36 H37B 3.3666 no . .
C36 H37C 2.6885 no . .
C36 H38B 3.5561 no . .
C37 H36A 2.7171 no . .
C37 H36B 3.3647 no . .
C37 H36C 2.7133 no . .
C38 H34 2.9208 no . .
C38 H36B 3.5596 no . .
C38 H39A 3.3638 no . .
C38 H39B 2.7275 no . .
C38 H39C 2.6882 no . .
C39 H34 2.8694 no . .
C39 H38A 2.7021 no . .
C39 H38B 3.3631 no . .
C39 H38C 2.7160 no . .
C40 H34 2.7393 no . .
C40 H36A 3.0399 no . .
C40 H36B 3.4586 no . .
C40 H37B 3.3318 no . .
C40 H37C 3.0109 no . .
C40 H47 2.8037 no . .
C42 H44 3.2450 no . .
C42 H46 3.2395 no . .
C43 H47 3.2534 no . .
C44 H46 3.2596 no . .
C44 H49 2.8001 no . .
C45 H43 3.2712 no . .
C45 H47 3.2765 no . .
C45 H49 2.6242 no . .
C45 H53 2.6774 no . .
C46 H44 3.2625 no . .
C46 H53 2.9017 no . .
C47 H43 3.2528 no . .
C48 H44 2.6487 no . .
C48 H46 2.6861 no . .
C48 H50 3.2775 no . .
C48 H52 3.2857 no . .
C49 H44 2.8144 no . .
C49 H53 3.2391 no . .
C50 H52 3.2681 no . .
C51 H49 3.2395 no . .
C51 H53 3.2502 no . .
C52 H50 3.2708 no . .
C53 H46 2.9038 no . .
C53 H49 3.2397 no . .
C62 H64 3.2782 no . .
C62 H68A 3.3779 no . .
C62 H69A 3.5006 no . .
C63 H66A 2.8154 no . .
C63 H66B 2.6979 no . .
C63 H66C 3.3782 no . .
C63 H67A 3.3725 no . .
C63 H67B 2.6911 no . .
C63 H67C 2.8030 no . .
C63 H68A 3.3824 no . .
C63 H69A 3.3212 no . .
C64 H66B 3.3126 no . .
C64 H67B 3.3832 no . .
C64 H68A 2.7684 no . .
C64 H68B 2.6849 no . .
C64 H68C 3.3540 no . .
C64 H69A 2.6280 no . .
C64 H69B 3.3345 no . .
C64 H69C 2.7826 no . .
C65 H66B 3.3786 no . .
C65 H67B 3.4914 no . .
C66 H67A 2.6959 no . .
C66 H67B 3.3604 no . .
C66 H67C 2.7328 no . .
C66 H68A 3.4972 no . .
C67 H66A 2.7289 no . .
C67 H66B 3.3600 no . .
C67 H66C 2.7012 no . .
C68 H64 2.9149 no . .
C68 H66B 3.5433 no . .
C68 H69A 3.3639 no . .
C68 H69B 2.7420 no . .
C68 H69C 2.6931 no . .
C69 H64 2.8783 no . .
C69 H68A 3.3540 no . .
C69 H68B 2.8145 no . .
C69 H68C 2.6304 no . .
C70 H64 2.7392 no . .
C70 H66A 3.0543 no . .
C70 H66B 3.4679 no . .
C70 H67B 3.3543 no . .
C70 H67C 2.9610 no . .
C70 H77 2.8101 no . .
C72 H74 3.2358 no . .
C72 H76 3.2477 no . .
C73 H77 3.2638 no . .
C74 H76 3.2479 no . .
C74 H79 2.8305 no . .
C75 H73 3.2710 no . .
C75 H77 3.2815 no . .
C75 H79 2.6532 no . .
C75 H83 2.6755 no . .
C76 H74 3.2479 no . .
C76 H83 2.8940 no . .
C77 H73 3.2635 no . .
C78 H74 2.6359 no . .
C78 H76 2.6667 no . .
C78 H80 3.2862 no . .
C78 H82 3.2892 no . .
C79 H74 2.8245 no . .
C79 H83 3.2537 no . .
C80 H82 3.2762 no . .
C81 H79 3.2487 no . .
C81 H83 3.2614 no . .
C82 H80 3.2783 no . .
C83 H76 2.8876 no . .
C83 H79 3.2529 no . .
C92 H94 3.2814 no . .
C92 H98A 3.4628 no . .
C92 H99B 3.4222 no . .
C93 H96A 3.3601 no . .
C93 H96B 2.6635 no . .
C93 H96C 2.8080 no . .
C93 H97A 2.6430 no . .
C93 H97B 3.3601 no . .
C93 H97C 2.8369 no . .
C93 H98A 3.3443 no . .
C93 H99B 3.3795 no . .
C94 H96B 3.3583 no . .
C94 H97A 3.2880 no . .
C94 H98A 2.6787 no . .
C94 H98B 3.3457 no . .
C94 H98C 2.7553 no . .
C94 H99A 3.3444 no . .
C94 H99B 2.7171 no . .
C94 H99C 2.7133 no . .
C95 H96B 3.4518 no . .
C95 H97A 3.4041 no . .
C96 H97A 3.3632 no . .
C96 H97B 2.7577 no . .
C96 H97C 2.7005 no . .
C97 H96A 2.7311 no . .
C97 H96B 3.3674 no . .
C97 H96C 2.7181 no . .
C97 H99B 3.5709 no . .
C98 H94 2.8951 no . .
C98 H99A 2.6654 no . .
C98 H99B 3.3673 no . .
C98 H99C 2.7619 no . .
C99 H94 2.8904 no . .
C99 H98A 3.3675 no . .
C99 H98B 2.7069 no . .
C99 H98C 2.7239 no . .
C100 H10A 2.7122 no . .
C100 H94 2.7454 no . .
C100 H96B 3.3204 no . .
C100 H96C 2.9901 no . .
C100 H97A 3.3896 no . .
C100 H97C 3.0977 no . .
C100 H103 2.7914 no . .
C102 H10B 3.1382 no . .
C102 H10C 3.2430 no . .
C102 H104 3.2318 no . .
C102 H106 3.2490 no . .
C103 H107 3.1985 no . .
C104 H106 3.2245 no . .
C104 H113 2.9653 no . .
C105 H10A 3.2896 no . .
C105 H103 3.2160 no . .
C105 H107 3.2594 no . .
C105 H109 2.5916 no . .
C105 H113 2.6471 no . .
C105 H10D 3.3448 no . .
C106 H104 3.2225 no . .
C106 H109 2.8095 no . .
C107 H103 3.1992 no . .
C108 H10B 2.6775 no . .
C108 H10C 2.7780 no . .
C108 H104 2.6329 no . .
C108 H106 2.6535 no . .
C108 H110 3.2443 no . .
C108 H112 3.2405 no . .
C109 H10B 3.0759 no . .
C109 H106 2.8342 no . .
C109 H113 3.1465 no . .
C110 H112 3.1716 no . .
C111 H109 3.2027 no . .
C111 H113 3.2320 no . .
C112 H110 3.1773 no . .
C113 H10C 3.1066 no . .
C113 H104 2.9650 no . .
C113 H109 3.1438 no . .
C122 H12G 3.4590 no . .
C122 H12K 3.4792 no . .
C122 H124 3.2792 no . .
C123 H12A 3.3640 no . .
C123 H12B 2.6725 no . .
C123 H12C 2.8244 no . .
C123 H12D 2.7070 no . .
C123 H12E 3.3658 no . .
C123 H12F 2.7631 no . .
C123 H12G 3.3004 no . .
C123 H12K 3.3343 no . .
C124 H12B 3.3740 no . .
C124 H12D 3.3215 no . .
C124 H12G 2.6401 no . .
C124 H12H 3.3356 no . .
C124 H12I 2.7706 no . .
C124 H12J 3.3428 no . .
C124 H12K 2.6393 no . .
C124 H12L 2.8231 no . .
C125 H12B 3.4775 no . .
C125 H12D 3.3730 no . .
C126 H12D 3.3574 no . .
C126 H12E 2.6722 no . .
C126 H12F 2.7650 no . .
C127 H12A 2.7231 no . .
C127 H12B 3.3615 no . .
C127 H12C 2.7078 no . .
C128 H12J 2.7559 no . .
C128 H12K 3.3567 no . .
C128 H12L 2.6605 no . .
C128 H124 2.8904 no . .
C129 H12D 3.5739 no . .
C129 H12G 3.3578 no . .
C129 H12H 2.7199 no . .
C129 H12I 2.6976 no . .
C129 H124 2.9076 no . .
C130 H12B 3.3239 no . .
C130 H12C 3.0094 no . .
C130 H12D 3.5098 no . .
C130 H12F 3.0138 no . .
C130 H13A 2.8107 no . .
C130 H124 2.7134 no . .
C130 H133 2.7411 no . .
C132 H13B 3.1879 no . .
C132 H13C 3.2344 no . .
C132 H134 3.2572 no . .
C132 H136 3.2442 no . .
C133 H137 3.2077 no . .
C134 H136 3.1997 no . .
C134 H142 2.8883 no . .
C135 H13A 3.2387 no . .
C135 H13D 3.3537 no . .
C135 H133 3.2338 no . .
C135 H137 3.2553 no . .
C135 H139 2.6128 no . .
C135 H142 2.6375 no . .
C136 H134 3.2040 no . .
C136 H139 2.8256 no . .
C137 H133 3.2100 no . .
C138 H13B 2.7223 no . .
C138 H13C 2.7349 no . .
C138 H134 2.6055 no . .
C138 H136 2.6275 no . .
C138 H140 3.2536 no . .
C138 H143 3.2473 no . .
C139 H13B 3.3529 no . .
C139 H136 2.8244 no . .
C139 H142 3.1354 no . .
C140 H143 3.1874 no . .
C141 H139 3.1953 no . .
C141 H142 3.2164 no . .
C142 H13B 3.5451 no . .
C142 H13C 3.1312 no . .
C142 H134 2.8797 no . .
C142 H139 3.1322 no . .
C143 H140 3.1894 no . .
C152 H15G 3.4619 no . .
C152 H15J 3.4798 no . .
C152 H154 3.2806 no . .
C153 H15A 3.3736 no . .
C153 H15B 2.6863 no . .
C153 H15C 2.8107 no . .
C153 H15D 2.6361 no . .
C153 H15E 3.3553 no . .
C153 H15F 2.8205 no . .
C153 H15G 3.3461 no . .
C153 H15J 3.3399 no . .
C154 H15B 3.3572 no . .
C154 H15D 3.3013 no . .
C154 H15G 2.6583 no . .
C154 H15H 3.3308 no . .
C154 H15I 2.7435 no . .
C154 H15J 2.6319 no . .
C154 H15K 2.8135 no . .
C154 H15L 3.3357 no . .
C155 H15B 3.4453 no . .
C155 H15D 3.4300 no . .
C156 H15D 3.3556 no . .
C156 H15E 2.7397 no . .
C156 H15F 2.6872 no . .
C157 H15A 2.7144 no . .
C157 H15B 3.3564 no . .
C157 H15C 2.7118 no . .
C158 H15J 3.3565 no . .
C158 H15K 2.6590 no . .
C158 H15L 2.7574 no . .
C158 H154 2.8726 no . .
C159 H15G 3.3609 no . .
C159 H15H 2.7003 no . .
C159 H15I 2.7093 no . .
C159 H154 2.8916 no . .
C160 H15B 3.3429 no . .
C160 H15C 2.9754 no . .
C160 H15D 3.3843 no . .
C160 H15F 3.0654 no . .
C160 H16A 2.7472 no . .
C160 H154 2.7781 no . .
C160 H163 2.7552 no . .
C162 H16B 3.1992 no . .
C162 H16C 3.2423 no . .
C162 H164 3.2153 no . .
C162 H166 3.2539 no . .
C163 H167 3.2234 no . .
C164 H166 3.2540 no . .
C164 H173 2.9180 no . .
C165 H16A 3.2823 no . .
C165 H16D 3.3499 no . .
C165 H163 3.2304 no . .
C165 H167 3.2698 no . .
C165 H169 2.7325 no . .
C165 H173 2.6213 no . .
C166 H164 3.2525 no . .
C166 H169 2.7796 no . .
C167 H163 3.2262 no . .
C168 H16B 2.6036 no . .
C168 H16C 2.7136 no . .
C168 H164 2.6387 no . .
C168 H166 2.6965 no . .
C168 H170 3.2571 no . .
C168 H172 3.2552 no . .
C169 H16B 3.3412 no . .
C169 H166 2.7788 no . .
C169 H173 3.2073 no . .
C170 H172 3.1896 no . .
C171 H169 3.2303 no . .
C171 H173 3.2099 no . .
C172 H170 3.1815 no . .
C173 H16B 3.5248 no . .
C173 H16C 3.0859 no . .
C173 H164 2.9135 no . .
C173 H169 3.2027 no . .
H4 H8A 2.8279 no . .
H4 H8C 3.0262 no . .
H4 H9B 2.9032 no . .
H4 H9C 3.0119 no . .
H6A H7A 2.9978 no . .
H6A H7B 2.4957 no . .
H6A H7C 3.5748 no . .
H6B H7A 2.5815 no . .
H6B H7B 3.0035 no . .
H6C H7B 3.5775 no . .
H6C H8C 3.1861 no . .
H7C H9C 2.9104 no . .
H8A H9A 3.0649 no . .
H8A H9B 2.4754 no . .
H8A H9C 3.5667 no . .
H8B H9A 2.6235 no . .
H8B H9B 2.9500 no . .
H8C H9B 3.5620 no . .
H10A H10B 2.3509 no . .
H10B H109 2.8620 no . .
H10C H113 2.8825 no . .
H10C H10D 2.3782 no . .
H12A H12D 3.5822 no . .
H12A H12E 2.5075 no . .
H12A H12F 3.0875 no . .
H12B H12E 3.5765 no . .
H12B H12G 3.0952 no . .
H12C H12E 2.9248 no . .
H12C H12F 2.5911 no . .
H12D H12K 2.9811 no . .
H12G H12L 3.5571 no . .
H12G H124 3.0440 no . .
H12H H12J 2.5982 no . .
H12H H12L 2.9410 no . .
H12I H12J 3.0501 no . .
H12I H12K 3.5648 no . .
H12I H12L 2.4716 no . .
H12I H124 2.8360 no . .
H12K H124 3.0210 no . .
H12L H124 2.8990 no . .
H13 H14 2.3384 no . .
H13A H13B 2.3351 no . .
H13B H139 3.3090 no . .
H13C H13D 2.3504 no . .
H13C H142 2.9745 no . .
H14 H19 2.6014 no . .
H15A H15E 2.5729 no . .
H15A H15F 2.9665 no . .
H15B H15F 3.5815 no . .
H15B H15G 3.0614 no . .
H15C H15D 3.5860 no . .
H15C H15E 3.0414 no . .
H15C H15F 2.5136 no . .
H15D H15J 3.0582 no . .
H15G H15K 3.5652 no . .
H15G H154 3.0600 no . .
H15H H15K 2.9111 no . .
H15H H15L 2.5798 no . .
H15I H15J 3.5712 no . .
H15I H15K 2.4839 no . .
H15I H15L 3.0719 no . .
H15I H154 2.7904 no . .
H15J H154 3.0098 no . .
H15K H154 2.8784 no . .
H16 H17 2.3282 no . .
H16 H23 2.4619 no . .
H16A H16B 2.3892 no . .
H16B H169 3.4651 no . .
H16C H16D 2.3559 no . .
H16C H173 2.9036 no . .
H19 H20 2.3265 no . .
H22 H23 2.3303 no . .
H34 H38B 3.1205 no . .
H34 H38C 2.8514 no . .
H34 H39A 3.0052 no . .
H34 H39C 2.8305 no . .
H36A H37A 3.0382 no . .
H36A H37B 3.5955 no . .
H36A H37C 2.5149 no . .
H36B H37C 3.5851 no . .
H36B H38B 2.8980 no . .
H36C H37A 2.5621 no . .
H36C H37C 2.9617 no . .
H37B H39A 3.2118 no . .
H38A H39B 2.5446 no . .
H38A H39C 2.9540 no . .
H38B H39C 3.5875 no . .
H38C H39A 3.5960 no . .
H38C H39B 3.0332 no . .
H38C H39C 2.5173 no . .
H43 H44 2.3308 no . .
H44 H49 2.4743 no . .
H46 H47 2.3216 no . .
H46 H53 2.5909 no . .
H49 H50 2.3401 no . .
H52 H53 2.3384 no . .
H64 H68A 3.2351 no . .
H64 H68B 2.7435 no . .
H64 H69A 3.0091 no . .
H64 H69C 2.8383 no . .
H66A H67A 2.9972 no . .
H66A H67C 2.5775 no . .
H66B H67A 3.5822 no . .
H66B H68A 2.8413 no . .
H66C H67A 2.5080 no . .
H66C H67B 3.5842 no . .
H66C H67C 3.0112 no . .
H67B H69A 3.1651 no . .
H68A H69B 3.5649 no . .
H68B H69B 3.1785 no . .
H68B H69C 2.6348 no . .
H68C H69A 3.5525 no . .
H68C H69B 2.4899 no . .
H68C H69C 2.8287 no . .
H73 H74 2.3324 no . .
H74 H79 2.4989 no . .
H76 H77 2.3466 no . .
H76 H83 2.5833 no . .
H79 H80 2.3292 no . .
H82 H83 2.3332 no . .
H94 H98A 3.0905 no . .
H94 H98C 2.8111 no . .
H94 H99B 3.1441 no . .
H94 H99C 2.7595 no . .
H94 H10D 3.5852 no . .
H96A H97B 2.5984 no . .
H96A H97C 2.9853 no . .
H96B H97C 3.5925 no . .
H96B H98A 3.0747 no . .
H96C H97A 3.5897 no . .
H96C H97B 3.0522 no . .
H96C H97C 2.5228 no . .
H97A H99B 2.9553 no . .
H98A H99A 3.5640 no . .
H98B H99A 2.4782 no . .
H98B H99B 3.5745 no . .
H98B H99C 3.0583 no . .
H98C H99A 2.9399 no . .
H98C H99C 2.6004 no . .
H103 H104 2.3174 no . .
H104 H113 2.7775 no . .
H106 H107 2.3463 no . .
H106 H109 2.5250 no . .
H109 H110 2.3363 no . .
H112 H113 2.3264 no . .
H133 H134 2.3600 no . .
H134 H142 2.6023 no . .
H136 H137 2.3386 no . .
H136 H139 2.5307 no . .
H139 H140 2.3201 no . .
H142 H143 2.3146 no . .
H163 H164 2.2991 no . .
H164 H173 2.6476 no . .
H166 H167 2.3371 no . .
H166 H169 2.3416 no . .
H169 H170 2.3214 no . .
H172 H173 2.3285 no . .
I21 H4 3.2157 no . 2_776
I21 H15H 3.4822 no . 1_565
I21 H15L 3.2776 no . 1_565
I21 H38B 3.5243 no . .
I21 H67B 3.4448 no . 1_565
I21 H98A 3.5850 no . .
I21 H98B 3.5676 no . .
I51 H9C 3.4951 no . .
I51 H12H 3.4945 no . 2_666
I51 H12J 3.2682 no . 2_666
I51 H15G 3.5898 no . 2_766
I51 H15H 3.5690 no . 2_766
I51 H37B 3.4378 no . 2_766
I51 H64 3.2166 no . 2_666
I51 H68B 3.5935 no . 2_666
I81 H6C 3.4330 no . 1_545
I81 H12H 3.5625 no . 2_666
I81 H34 3.2203 no . 2_666
I81 H68A 3.5919 no . 2_666
I81 H98B 3.4799 no . 2_666
I81 H99A 3.2997 no . 2_666
I111 H12B 3.4088 no . 2_775
I111 H12K 3.2739 no . 2_675
I111 H39A 3.5786 no . 2_775
I111 H68C 3.3267 no . 2_775
I111 H69B 3.4406 no . 2_775
I111 H154 3.2306 no . 2_775
I141 H8C 3.5797 no . 1_554
I141 H38A 3.2563 no . 2_775
I141 H39B 3.4373 no . 2_775
I141 H96B 3.4232 no . 2_775
I141 H99B 3.3324 no . 2_675
I141 H124 3.2309 no . 2_675
I171 H8B 3.4408 no . 1_654
I171 H9A 3.2683 no . 1_654
I171 H15B 3.4193 no . 2_865
I171 H15J 3.2714 no . 2_765
I171 H69A 3.5903 no . 2_765
I171 H94 3.2263 no . 2_775
O1 H69A 2.9446 no . 2_666
O1 H98C 2.7661 no . 2_676
O1 H99C 2.8437 no . 2_676
O10 H14 2.5306 no . 2_676
O11 H36A 3.2576 no . 2_776
O11 H36B 2.7215 no . 2_776
O11 H49 3.4167 no . .
O31 H8C 2.9407 no . 2_776
O31 H12I 2.7333 no . 1_655
O31 H12L 2.7314 no . 1_655
O40 H76 2.5230 no . 2_766
O41 H23 3.4189 no . .
O41 H66A 3.2363 no . .
O41 H66B 2.7387 no . .
O61 H15I 2.7564 no . .
O61 H15K 2.7219 no . .
O61 H39A 2.9421 no . .
O70 H46 2.5268 no . 2_766
O71 H7A 3.2277 no . 2_666
O71 H7C 2.7513 no . 2_666
O71 H79 3.4079 no . 2_666
O91 H12G 2.8774 no . .
O91 H38C 2.7651 no . .
O91 H39C 2.7188 no . .
O100 H10B 3.2515 no . 2_775
O100 H104 2.6182 no . 2_775
O100 H143 3.5387 no . 2_775
O101 H13C 3.3819 no . .
O101 H15D 2.8138 no . 1_565
O101 H15F 3.3974 no . 1_565
O101 H139 3.2989 no . 2_675
O121 H15G 2.8939 no . 1_455
O121 H68B 2.8812 no . .
O121 H68C 3.5637 no . .
O121 H69C 2.7302 no . .
O130 H16B 2.9288 no . 2_765
O130 H112 3.5230 no . 2_775
O130 H164 2.7285 no . 2_765
O131 H16C 3.4215 no . 1_455
O131 H97A 2.8144 no . .
O131 H97C 3.3709 no . .
O131 H109 3.3084 no . 2_675
O151 H8A 2.7325 no . 2_766
O151 H9B 2.7075 no . 2_766
O151 H98A 2.8894 no . 1_545
O160 H13B 2.7095 no . 2_765
O160 H134 2.7203 no . 2_765
O160 H172 3.4727 no . 2_865
O161 H10C 3.2663 no . 1_545
O161 H12D 2.8798 no . 1_655
O161 H12F 3.2832 no . 1_655
O161 H169 3.0084 no . 2_765
N1 H99C 3.3440 no . 2_676
N31 H12L 3.1916 no . 1_655
N61 H15K 3.1953 no . .
N91 H12G 3.5590 no . .
N91 H38C 3.3077 no . .
N121 H15G 3.5909 no . 1_455
N121 H68B 3.4479 no . .
N151 H9B 3.2400 no . 2_766
N151 H98A 3.5915 no . 1_545
C3 H36B 3.2127 no . 2_776
C3 H36C 3.4592 no . 2_776
C4 H36B 3.1693 no . 2_776
C4 H50 3.3114 no . .
C6 H36C 3.4050 no . 2_776
C6 H82 3.4641 no . 1_565
C6 H98B 3.3533 no . 2_676
C6 H99A 3.4827 no . 2_676
C7 H20 3.5547 no . 2_676
C7 H67B 3.4290 no . 2_666
C7 H77 3.4709 no . 2_666
C8 H15A 3.0997 no . 2_766
C8 H38A 3.5535 no . 2_776
C8 H99C 3.1597 no . 2_676
C9 H15B 3.5852 no . 2_766
C9 H15G 3.4648 no . 2_766
C9 H15H 3.5574 no . 2_766
C9 H50 3.2146 no . .
C9 H69C 3.4644 no . 2_666
C10 H36A 3.4472 no . 2_776
C10 H36B 3.1235 no . 2_776
C10 H36C 3.5560 no . 2_776
C10A H13C 3.2191 no . .
C10A H142 2.5034 no . .
C10B H142 2.4913 no . .
C10B H143 2.8385 no . .
C10C H16A 3.0171 no . 1_565
C10C H16C 3.2352 no . 2_775
C10C H169 3.0910 no . 2_775
C10D H15D 3.2917 no . 1_565
C10D H169 3.3228 no . 2_775
C12 H36A 3.3782 no . 2_776
C12 H36B 3.3108 no . 2_776
C12 H83 3.5462 no . 2_666
C13 H13 3.5125 no . 2_676
C13 H36A 3.0379 no . 2_776
C13 H83 3.4688 no . 1_565
C13 H83 3.3213 no . 2_666
C13A H16C 3.0902 no . 1_455
C13A H173 2.4333 no . 1_455
C13B H172 2.9487 no . 1_455
C13B H173 2.5440 no . 1_455
C13C H10A 3.4889 no . .
C13C H13C 3.2323 no . 2_675
C13D H97A 3.2473 no . .
C13D H97C 3.5693 no . .
C13D H140 3.5374 no . 2_675
C14 H13 3.4482 no . 2_676
C14 H76 3.5107 no . 1_565
C14 H82 3.5943 no . 2_666
C14 H83 3.4281 no . 2_666
C15 H16 3.2104 no . 2_776
C15 H82 3.4356 no . 2_666
C16 H16 2.9364 no . 2_776
C16 H43 3.0267 no . .
C16 H44 3.4200 no . .
C16A H10C 2.9659 no . 1_545
C16A H113 2.3721 no . 1_545
C16B H112 2.8972 no . 1_545
C16B H113 2.4798 no . 1_545
C16C H10C 3.3305 no . 2_775
C16C H13A 3.0360 no . 1_655
C16D H12D 3.4075 no . 1_655
C16D H12F 3.4530 no . 1_655
C16D H110 3.5370 no . 2_775
C17 H43 3.5669 no . .
C17 H44 2.9689 no . .
C17 H49 3.3135 no . .
C18 H6B 3.3304 no . 2_676
C18 H16 3.0999 no . 2_776
C18 H17 3.5138 no . 2_776
C18 H82 3.4702 no . 2_666
C19 H6B 3.3772 no . 2_676
C19 H7A 3.3511 no . 2_676
C19 H16 3.4329 no . 2_776
C19 H17 3.3388 no . 2_776
C19 H77 3.3854 no . 1_565
C20 H6B 3.4139 no . 2_676
C20 H7A 3.1696 no . 2_676
C20 H7B 3.4407 no . 2_676
C20 H17 3.1704 no . 2_776
C20 H49 3.2815 no . 2_776
C21 H6A 3.2359 no . 2_676
C21 H6B 3.4073 no . 2_676
C21 H17 3.1602 no . 2_776
C21 H49 3.5187 no . 2_776
C22 H6A 3.4344 no . 2_676
C22 H6B 3.3701 no . 2_676
C22 H17 3.3013 no . 2_776
C22 H38B 3.5509 no . .
C23 H6B 3.3242 no . 2_676
C23 H16 3.5450 no . 2_776
C23 H17 3.4689 no . 2_776
C23 H43 3.4238 no . .
C23 H82 3.2626 no . 2_666
C33 H66B 3.2150 no . .
C33 H66C 3.4850 no . .
C34 H22 3.3216 no . .
C34 H66B 3.1523 no . .
C36 H6C 3.4441 no . 2_776
C36 H13 3.4416 no . 2_776
C36 H82 3.5560 no . 2_766
C37 H12H 3.3967 no . 1_655
C37 H52 3.4652 no . 2_766
C37 H66C 3.4097 no . .
C38 H8A 3.4453 no . 2_776
C38 H22 3.2420 no . .
C38 H98A 3.4491 no . .
C38 H98B 3.5581 no . .
C39 H12L 3.1417 no . 1_655
C39 H68A 3.4901 no . .
C39 H96A 3.1019 no . .
C40 H66A 3.4248 no . .
C40 H66B 3.1459 no . .
C40 H66C 3.5992 no . .
C42 H19 3.5461 no . 2_776
C42 H66A 3.3687 no . .
C42 H66B 3.3389 no . .
C43 H16 2.9652 no . .
C43 H17 3.5647 no . .
C43 H23 3.3110 no . .
C44 H16 3.4157 no . .
C44 H17 3.0227 no . .
C44 H74 2.9185 no . 2_666
C45 H20 3.4478 no . 2_776
C45 H74 3.2028 no . 2_666
C46 H19 3.4223 no . 2_776
C46 H46 3.4998 no . 2_766
C46 H77 3.4310 no . 2_766
C47 H19 3.3210 no . 2_776
C47 H53 3.4574 no . 2_766
C47 H66A 3.0412 no . .
C47 H77 3.5003 no . 2_766
C48 H20 3.4839 no . 2_776
C48 H67C 3.3436 no . 2_766
C48 H73 3.5058 no . 2_666
C48 H74 3.0904 no . 2_666
C49 H17 3.4248 no . .
C49 H20 3.2747 no . 2_776
C49 H67C 3.3320 no . 2_766
C49 H73 3.4630 no . 2_666
C49 H74 3.5393 no . 2_666
C50 H9C 3.4213 no . .
C50 H67A 3.4432 no . 2_766
C50 H67C 3.3789 no . 2_766
C50 H73 3.3041 no . 2_666
C51 H67A 3.2406 no . 2_766
C51 H67C 3.3995 no . 2_766
C51 H73 3.1587 no . 2_666
C51 H79 3.5132 no . .
C52 H66A 3.1521 no . 2_766
C52 H66C 3.4414 no . 2_766
C52 H67C 3.4228 no . 2_766
C52 H73 3.1725 no . 2_666
C52 H79 3.2745 no . .
C53 H47 3.3877 no . 2_766
C53 H66A 3.3373 no . 2_766
C53 H67C 3.3823 no . 2_766
C53 H73 3.3426 no . 2_666
C53 H74 3.4363 no . 2_666
C63 H7B 3.4813 no . 2_666
C63 H7C 3.2062 no . 2_666
C64 H7C 3.1453 no . 2_666
C64 H80 3.3114 no . 2_666
C66 H37B 3.3893 no . .
C66 H47 3.4572 no . .
C66 H52 3.5538 no . 2_766
C67 H7B 3.4128 no . 2_666
C67 H15H 3.3548 no . .
C67 H20 3.4711 no . 1_545
C68 H12G 3.5058 no . .
C68 H12H 3.5049 no . .
C68 H39C 3.4804 no . .
C68 H80 3.2041 no . 2_666
C69 H9A 3.4500 no . 2_666
C69 H12A 3.1007 no . .
C69 H15K 3.1326 no . .
C70 H7A 3.4188 no . 2_666
C70 H7B 3.5966 no . 2_666
C70 H7C 3.1543 no . 2_666
C72 H7A 3.3583 no . 2_666
C72 H7C 3.3546 no . 2_666
C72 H53 3.5555 no . .
C73 H73 3.5737 no . 2_666
C73 H74 2.9788 no . 2_666
C73 H79 3.3130 no . 2_666
C74 H44 2.9196 no . 2_666
C74 H73 3.0358 no . 2_666
C74 H74 3.4319 no . 2_666
C75 H44 3.1962 no . 2_666
C75 H52 3.4475 no . .
C76 H14 3.5115 no . 1_545
C76 H47 3.4494 no . 2_766
C76 H53 3.4367 no . .
C77 H7A 3.0352 no . 2_666
C77 H19 3.4553 no . 1_545
C77 H47 3.5059 no . 2_766
C77 H53 3.3266 no . .
C78 H37C 3.3255 no . 2_766
C78 H43 3.5086 no . 2_666
C78 H44 3.0851 no . 2_666
C78 H52 3.4735 no . .
C79 H37C 3.3098 no . 2_766
C79 H43 3.4716 no . 2_666
C79 H44 3.5543 no . 2_666
C79 H52 3.2649 no . .
C79 H73 3.4211 no . 2_666
C80 H37A 3.4732 no . 2_766
C80 H37C 3.3404 no . 2_766
C80 H43 3.3142 no . 2_666
C81 H23 3.5320 no . 2_666
C81 H37A 3.2815 no . 2_766
C81 H37C 3.3459 no . 2_766
C81 H43 3.1709 no . 2_666
C82 H23 3.2781 no . 2_666
C82 H36A 3.1535 no . 2_766
C82 H36C 3.4280 no . 2_766
C82 H37C 3.3712 no . 2_766
C82 H43 3.1697 no . 2_666
C83 H13 3.3948 no . 1_545
C83 H36A 3.3305 no . 2_766
C83 H37C 3.3506 no . 2_766
C83 H43 3.3354 no . 2_666
C83 H44 3.4201 no . 2_666
C93 H15D 3.2540 no . 1_565
C93 H15E 3.3929 no . 1_565
C94 H15D 3.1865 no . 1_565
C94 H140 3.1653 no . 2_675
C96 H15E 3.4281 no . 1_565
C96 H38A 3.5318 no . .
C96 H39B 3.4275 no . .
C96 H143 3.3520 no . 2_775
C97 H12B 3.4519 no . .
C97 H13D 3.5263 no . .
C98 H6A 3.1331 no . 2_676
C98 H15L 3.5535 no . 1_565
C98 H38C 3.1748 no . .
C99 H6C 3.5575 no . 2_676
C99 H8B 3.5107 no . 2_676
C99 H8C 3.4502 no . 2_676
C99 H12I 3.4649 no . .
C99 H140 3.2543 no . 2_675
C100 H13D 3.5513 no . .
C100 H15D 3.1291 no . 1_565
C100 H15E 3.5165 no . 1_565
C100 H15F 3.4408 no . 1_565
C102 H13C 3.3653 no . .
C102 H15D 3.3760 no . 1_565
C102 H15F 3.5460 no . 1_565
C102 H136 3.4672 no . 2_675
C103 H15F 3.2609 no . 1_565
C103 H142 3.4392 no . .
C104 H134 3.5962 no . 2_775
C104 H142 3.4096 no . .
C105 H16A 3.4383 no . 1_565
C105 H16C 3.3749 no . 2_775
C105 H137 3.5092 no . 2_675
C105 H143 3.5141 no . .
C105 H166 3.3567 no . 2_775
C106 H136 3.1053 no . 2_675
C106 H137 2.8302 no . 2_675
C106 H166 3.1651 no . 2_775
C107 H136 2.7228 no . 2_675
C107 H137 3.5072 no . 2_675
C107 H139 3.1292 no . 2_675
C108 H16A 3.4910 no . 1_565
C108 H16C 3.2354 no . 2_775
C108 H16D 3.5870 no . 2_775
C108 H96C 3.5334 no . 2_775
C108 H143 3.4893 no . .
C108 H166 3.2215 no . 2_775
C109 H16C 3.0502 no . 2_775
C109 H16D 2.9398 no . 2_775
C109 H96C 3.4116 no . 2_775
C109 H137 3.1906 no . 2_675
C109 H143 3.1788 no . .
C110 H12K 3.4485 no . 2_675
C110 H16D 2.6186 no . 2_775
C110 H96C 3.5464 no . 2_775
C110 H167 3.5250 no . 2_775
C111 H16D 3.1834 no . 2_775
C111 H96A 3.5008 no . 2_775
C111 H167 3.3184 no . 2_775
C112 H12C 3.5537 no . 2_775
C112 H16B 2.6327 no . 1_565
C112 H97C 3.3376 no . 2_775
C112 H167 3.1695 no . 2_775
C113 H16A 2.7736 no . 1_565
C113 H16B 2.6484 no . 1_565
C113 H97C 3.4911 no . 2_775
C113 H133 3.5500 no . 2_775
C113 H166 3.3384 no . 2_775
C113 H167 3.3301 no . 2_775
C123 H97A 3.2507 no . .
C123 H97B 3.3675 no . .
C124 H97A 3.1689 no . .
C124 H97B 3.5690 no . .
C124 H110 3.1792 no . 2_675
C126 H68C 3.3677 no . .
C126 H69B 3.4271 no . .
C126 H97B 3.4267 no . .
C126 H112 3.3243 no . 2_775
C127 H15B 3.4648 no . 1_455
C128 H37A 3.0979 no . 1_455
C128 H68B 3.2297 no . .
C129 H15I 3.4431 no . 1_455
C129 H37B 3.5977 no . 1_455
C129 H39A 3.4688 no . 1_455
C129 H39B 3.5033 no . 1_455
C129 H110 3.2641 no . 2_675
C130 H16D 3.5774 no . 1_455
C130 H97A 3.1135 no . .
C130 H97B 3.4877 no . .
C130 H97C 3.3932 no . .
C132 H16C 3.3905 no . 1_455
C132 H97A 3.3710 no . .
C132 H97C 3.5271 no . .
C132 H106 3.4325 no . 2_675
C133 H97C 3.2580 no . .
C133 H173 3.4073 no . 1_455
C134 H173 3.4641 no . 1_455
C135 H13C 3.3790 no . 2_675
C135 H107 3.5385 no . 2_675
C135 H136 3.3694 no . 2_675
C135 H172 3.5824 no . 1_455
C136 H106 3.0856 no . 2_675
C136 H107 2.8766 no . 2_675
C136 H136 3.1401 no . 2_675
C137 H106 2.6810 no . 2_675
C137 H107 3.5313 no . 2_675
C137 H109 3.1229 no . 2_675
C138 H13C 3.2226 no . 2_675
C138 H15C 3.5463 no . 2_765
C138 H136 3.2523 no . 2_675
C138 H172 3.5544 no . 1_455
C139 H13C 3.0082 no . 2_675
C139 H13D 3.0025 no . 2_675
C139 H15C 3.4296 no . 2_765
C139 H107 3.1997 no . 2_675
C139 H172 3.2623 no . 1_455
C140 H13D 2.6629 no . 2_675
C140 H15C 3.5772 no . 2_765
C140 H137 3.4829 no . 2_675
C141 H13D 3.2340 no . 2_675
C141 H15A 3.4971 no . 2_765
C141 H109 3.5311 no . .
C141 H137 3.2935 no . 2_675
C142 H10A 3.1092 no . .
C142 H10B 2.3899 no . .
C142 H15F 3.4478 no . 2_765
C142 H103 3.5061 no . 2_775
C142 H136 3.4097 no . 2_675
C142 H137 3.3096 no . 2_675
C143 H10B 2.3688 no . .
C143 H15F 3.3486 no . 2_765
C143 H96C 3.5511 no . 2_775
C143 H109 3.1615 no . .
C143 H137 3.1201 no . 2_675
C153 H12D 3.2033 no . 1_655
C153 H12E 3.4684 no . 1_655
C154 H12D 3.0935 no . 1_655
C154 H170 3.1952 no . 2_765
C156 H8B 3.4038 no . 2_766
C156 H12E 3.4352 no . 1_655
C156 H172 3.3198 no . 2_865
C157 H96B 3.4515 no . 1_545
C157 H103 3.5768 no . 1_545
C158 H9B 3.1761 no . 2_766
C158 H12J 3.5469 no . 1_655
C158 H67A 3.1262 no . .
C159 H67B 3.5405 no . .
C159 H69A 3.4551 no . .
C159 H69B 3.4837 no . .
C159 H98C 3.4467 no . 1_545
C159 H170 3.2328 no . 2_765
C160 H10C 3.5392 no . 1_545
C160 H12D 3.1615 no . 1_655
C160 H12E 3.5437 no . 1_655
C160 H12F 3.3827 no . 1_655
C162 H10C 3.2854 no . 1_545
C162 H12D 3.4784 no . 1_655
C162 H12F 3.3957 no . 1_655
C162 H166 3.4677 no . 2_765
C162 H169 3.4359 no . 2_765
C163 H12F 3.2016 no . 1_655
C163 H113 3.3287 no . 1_545
C164 H113 3.4039 no . 1_545
C164 H164 3.5424 no . 2_865
C165 H10C 3.4661 no . 2_775
C165 H13A 3.4124 no . 1_655
C165 H106 3.3741 no . 2_775
C165 H112 3.5871 no . 1_545
C165 H167 3.5068 no . 2_765
C166 H106 3.1758 no . 2_775
C166 H166 3.0555 no . 2_765
C166 H167 2.8343 no . 2_765
C167 H166 2.6847 no . 2_765
C167 H167 3.5165 no . 2_765
C167 H169 2.9791 no . 2_765
C168 H10C 3.3230 no . 2_775
C168 H12C 3.4918 no . 2_765
C168 H13A 3.4804 no . 1_655
C168 H106 3.2931 no . 2_775
C168 H112 3.5185 no . 1_545
C168 H10D 3.5901 no . 2_775
C169 H10C 2.8334 no . 2_775
C169 H107 3.5344 no . 2_775
C169 H112 3.4444 no . 1_545
C169 H167 3.1062 no . 2_765
C169 H10D 2.7412 no . 2_775
C170 H12C 3.5886 no . 2_765
C170 H15J 3.4204 no . 2_765
C170 H107 3.4471 no . 2_775
C170 H10D 2.5804 no . 2_775
C171 H12A 3.5068 no . 2_765
C171 H107 3.2886 no . 2_775
C171 H139 3.5344 no . 1_655
C171 H10D 3.1143 no . 2_775
C172 H12E 3.5196 no . 2_765
C172 H12F 3.4607 no . 2_765
C172 H13B 2.8548 no . 1_655
C172 H15C 3.5267 no . 2_865
C172 H107 3.1685 no . 2_775
C172 H139 3.2043 no . 1_655
C173 H12F 3.5659 no . 2_765
C173 H13A 2.7744 no . 1_655
C173 H13B 2.8585 no . 1_655
C173 H106 3.4028 no . 2_775
C173 H107 3.3307 no . 2_775
C173 H163 3.5639 no . 2_865
H4 I21 3.2157 no . 2_776
H4 H36B 3.0035 no . 2_776
H4 H38B 3.3697 no . 2_776
H4 H49 3.5690 no . .
H4 H50 3.0736 no . .
H6A C21 3.2359 no . 2_676
H6A C22 3.4344 no . 2_676
H6A C98 3.1331 no . 2_676
H6A H98B 2.5553 no . 2_676
H6A H98C 2.8386 no . 2_676
H6A H99A 3.2864 no . 2_676
H6B C18 3.3304 no . 2_676
H6B C19 3.3772 no . 2_676
H6B C20 3.4139 no . 2_676
H6B C21 3.4073 no . 2_676
H6B C22 3.3701 no . 2_676
H6B C23 3.3242 no . 2_676
H6B H36C 3.5381 no . 2_776
H6B H82 2.8041 no . 1_565
H6C I81 3.4330 no . 1_565
H6C C36 3.4441 no . 2_776
H6C C99 3.5575 no . 2_676
H6C H36C 2.5834 no . 2_776
H6C H82 3.2383 no . 1_565
H6C H98B 3.3183 no . 2_676
H6C H99A 2.8090 no . 2_676
H6C H99C 3.4615 no . 2_676
H7A O71 3.2277 no . 2_666
H7A C19 3.3511 no . 2_676
H7A C20 3.1696 no . 2_676
H7A C70 3.4188 no . 2_666
H7A C72 3.3583 no . 2_666
H7A C77 3.0352 no . 2_666
H7A H19 3.3421 no . 2_676
H7A H20 3.0237 no . 2_676
H7A H77 2.6323 no . 2_666
H7B C20 3.4407 no . 2_676
H7B C63 3.4813 no . 2_666
H7B C67 3.4128 no . 2_666
H7B C70 3.5966 no . 2_666
H7B H20 3.1680 no . 2_676
H7B H67B 2.5838 no . 2_666
H7B H67C 3.5483 no . 2_666
H7B H69A 3.2191 no . 2_666
H7C O71 2.7513 no . 2_666
H7C C63 3.2062 no . 2_666
H7C C64 3.1453 no . 2_666
H7C C70 3.1543 no . 2_666
H7C C72 3.3546 no . 2_666
H7C H64 2.9785 no . 2_666
H7C H67B 3.5942 no . 2_666
H7C H69A 3.3168 no . 2_666
H7C H77 3.5429 no . 2_666
H8A O151 2.7325 no . 2_766
H8A C38 3.4453 no . 2_776
H8A H15A 2.7804 no . 2_766
H8A H38A 2.9317 no . 2_776
H8A H38B 3.0476 no . 2_776
H8B I171 3.4408 no . 1_456
H8B C99 3.5107 no . 2_676
H8B C156 3.4038 no . 2_766
H8B H15A 2.5556 no . 2_766
H8B H15B 3.4507 no . 2_766
H8B H99C 2.6397 no . 2_676
H8C I141 3.5797 no . 1_556
H8C O31 2.9407 no . 2_776
H8C C99 3.4502 no . 2_676
H8C H36B 3.3784 no . 2_776
H8C H36C 3.2387 no . 2_776
H8C H38A 3.2872 no . 2_776
H8C H38B 3.3586 no . 2_776
H8C H99A 3.3071 no . 2_676
H8C H99C 2.8717 no . 2_676
H9A I171 3.2683 no . 1_456
H9A C69 3.4500 no . 2_666
H9A H15A 3.3775 no . 2_766
H9A H15B 3.0036 no . 2_766
H9A H15G 3.4002 no . 2_766
H9A H69A 3.1685 no . 2_666
H9A H69C 2.8435 no . 2_666
H9B O151 2.7075 no . 2_766
H9B N151 3.2400 no . 2_766
H9B C158 3.1761 no . 2_766
H9B H15A 3.3771 no . 2_766
H9B H15B 3.2806 no . 2_766
H9B H15G 2.8424 no . 2_766
H9B H15H 2.7235 no . 2_766
H9B H50 3.1177 no . .
H9C I51 3.4951 no . .
H9C C50 3.4213 no . .
H9C H50 2.5435 no . .
H9C H64 3.4203 no . 2_666
H9C H69A 3.4855 no . 2_666
H9C H69C 3.1845 no . 2_666
H10A C13C 3.4889 no . .
H10A C142 3.1092 no . .
H10A H10A 3.2132 no . 2_775
H10A H13C 3.1603 no . .
H10A H142 2.2040 no . .
H10B O100 3.2515 no . 2_775
H10B C142 2.3899 no . .
H10B C143 2.3688 no . .
H10B H96C 3.4654 no . 2_775
H10B H142 1.9600 no . .
H10B H143 1.9253 no . .
H10C O161 3.2663 no . 1_565
H10C C16A 2.9659 no . 1_565
H10C C16C 3.3305 no . 2_775
H10C C160 3.5392 no . 1_565
H10C C162 3.2854 no . 1_565
H10C C165 3.4661 no . 2_775
H10C C168 3.3230 no . 2_775
H10C C169 2.8334 no . 2_775
H10C H16A 2.5757 no . 1_565
H10C H16C 3.0673 no . 2_775
H10C H169 2.4043 no . 2_775
H12A C69 3.1007 no . .
H12A C171 3.5068 no . 2_765
H12A H68C 3.0774 no . .
H12A H69B 2.5732 no . .
H12A H69C 2.7649 no . .
H12B I111 3.4088 no . 2_775
H12B C97 3.4519 no . .
H12B H68C 2.7812 no . .
H12B H69B 3.4836 no . .
H12B H97B 2.5850 no . .
H12B H112 3.1387 no . 2_775
H12C C112 3.5537 no . 2_775
H12C C168 3.4918 no . 2_765
H12C C170 3.5886 no . 2_765
H12C H16B 3.3134 no . 2_765
H12C H112 2.6462 no . 2_775
H12D O161 2.8798 no . 1_455
H12D C16D 3.4075 no . 1_455
H12D C153 3.2033 no . 1_455
H12D C154 3.0935 no . 1_455
H12D C160 3.1615 no . 1_455
H12D C162 3.4784 no . 1_455
H12D H15G 3.3100 no . 1_455
H12D H16D 2.9840 no . 1_455
H12D H154 2.9071 no . 1_455
H12E C153 3.4684 no . 1_455
H12E C156 3.4352 no . 1_455
H12E C160 3.5437 no . 1_455
H12E C172 3.5196 no . 2_765
H12E H15B 2.6093 no . 1_455
H12E H15C 3.5699 no . 1_455
H12E H15G 3.2169 no . 1_455
H12E H172 3.3205 no . 2_765
H12F O161 3.2832 no . 1_455
H12F C16D 3.4530 no . 1_455
H12F C160 3.3827 no . 1_455
H12F C162 3.3957 no . 1_455
H12F C163 3.2016 no . 1_455
H12F C172 3.4607 no . 2_765
H12F C173 3.5659 no . 2_765
H12F H16D 3.3958 no . 1_455
H12F H163 2.8974 no . 1_455
H12F H172 3.3896 no . 2_765
H12G O91 2.8774 no . .
H12G N91 3.5590 no . .
H12G C68 3.5058 no . .
H12G H68B 2.9854 no . .
H12G H68C 3.2683 no . .
H12G H97A 3.4178 no . .
H12G H97B 3.0287 no . .
H12G H99A 3.5352 no . .
H12G H99B 3.4144 no . .
H12H I51 3.4945 no . 2_666
H12H I81 3.5625 no . 2_666
H12H C37 3.3967 no . 1_455
H12H C68 3.5049 no . .
H12H H37A 2.5625 no . 1_455
H12H H37B 3.4186 no . 1_455
H12H H68B 2.6553 no . .
H12H H80 3.5378 no . 2_666
H12I O31 2.7333 no . 1_455
H12I C99 3.4649 no . .
H12I H37A 2.7659 no . 1_455
H12I H99A 3.0349 no . .
H12I H99B 2.9824 no . .
H12J I51 3.2682 no . 2_666
H12J C158 3.5469 no . 1_455
H12J H15G 3.3728 no . 1_455
H12J H15I 2.8499 no . 1_455
H12J H37A 3.3984 no . 1_455
H12J H37B 3.0095 no . 1_455
H12J H39A 3.4339 no . 1_455
H12K I111 3.2739 no . 2_675
H12K C110 3.4485 no . 2_675
H12K H15I 3.1333 no . 1_455
H12K H39B 3.5923 no . 1_455
H12K H110 2.5985 no . 2_675
H12K H154 3.4848 no . 1_455
H12L O31 2.7314 no . 1_455
H12L N31 3.1916 no . 1_455
H12L C39 3.1417 no . 1_455
H12L H37A 3.3929 no . 1_455
H12L H37B 3.3014 no . 1_455
H12L H39A 2.8406 no . 1_455
H12L H39B 2.6596 no . 1_455
H12L H110 3.2046 no . 2_675
H13 C13 3.5125 no . 2_676
H13 C14 3.4482 no . 2_676
H13 C36 3.4416 no . 2_776
H13 C83 3.3948 no . 1_565
H13 H13 3.2373 no . 2_676
H13 H14 3.1131 no . 2_676
H13 H36A 2.6266 no . 2_776
H13 H36B 3.4854 no . 2_776
H13 H82 3.3051 no . 1_565
H13 H83 2.7036 no . 1_565
H13A C16C 3.0360 no . 1_455
H13A C165 3.4124 no . 1_455
H13A C168 3.4804 no . 1_455
H13A C173 2.7744 no . 1_455
H13A H16C 2.6482 no . 1_455
H13A H173 1.9081 no . 1_455
H13B O160 2.7095 no . 2_765
H13B C172 2.8548 no . 1_455
H13B C173 2.8585 no . 1_455
H13B H15C 3.3491 no . 2_765
H13B H16A 3.4672 no . 2_765
H13B H172 2.3145 no . 1_455
H13B H173 2.2857 no . 1_455
H13C O101 3.3819 no . .
H13C C10A 3.2191 no . .
H13C C13C 3.2323 no . 2_675
H13C C102 3.3653 no . .
H13C C135 3.3790 no . 2_675
H13C C138 3.2226 no . 2_675
H13C C139 3.0082 no . 2_675
H13C H10A 3.1603 no . .
H13C H13C 2.9718 no . 2_675
H13C H139 2.8933 no . 2_675
H13D C97 3.5263 no . .
H13D C100 3.5513 no . .
H13D C139 3.0025 no . 2_675
H13D C140 2.6629 no . 2_675
H13D C141 3.2340 no . 2_675
H13D H97A 2.7852 no . .
H13D H97C 3.4723 no . .
H13D H139 3.2725 no . 2_675
H13D H140 2.6324 no . 2_675
H14 O10 2.5306 no . 2_676
H14 C76 3.5115 no . 1_565
H14 H13 3.1131 no . 2_676
H14 H76 2.8566 no . 1_565
H14 H83 3.2776 no . 1_565
H15A C8 3.0997 no . 2_766
H15A C141 3.4971 no . 2_765
H15A H8A 2.7804 no . 2_766
H15A H8B 2.5556 no . 2_766
H15A H9A 3.3775 no . 2_766
H15A H9B 3.3771 no . 2_766
H15B I171 3.4193 no . 2_865
H15B C9 3.5852 no . 2_766
H15B C127 3.4648 no . 1_655
H15B H8B 3.4507 no . 2_766
H15B H9A 3.0036 no . 2_766
H15B H9B 3.2806 no . 2_766
H15B H12E 2.6093 no . 1_655
H15B H172 3.1602 no . 2_865
H15C C138 3.5463 no . 2_765
H15C C139 3.4296 no . 2_765
H15C C140 3.5772 no . 2_765
H15C C172 3.5267 no . 2_865
H15C H12E 3.5699 no . 1_655
H15C H13B 3.3491 no . 2_765
H15C H172 2.6224 no . 2_865
H15D O101 2.8138 no . 1_545
H15D C10D 3.2917 no . 1_545
H15D C93 3.2540 no . 1_545
H15D C94 3.1865 no . 1_545
H15D C100 3.1291 no . 1_545
H15D C102 3.3760 no . 1_545
H15D H94 2.9891 no . 1_545
H15D H98A 3.4856 no . 1_545
H15D H103 3.5491 no . 1_545
H15D H10D 2.9225 no . 1_545
H15E C93 3.3929 no . 1_545
H15E C96 3.4281 no . 1_545
H15E C100 3.5165 no . 1_545
H15E H96B 2.5848 no . 1_545
H15E H98A 3.0927 no . 1_545
H15E H143 3.5219 no . 2_765
H15F O101 3.3974 no . 1_545
H15F C100 3.4408 no . 1_545
H15F C102 3.5460 no . 1_545
H15F C103 3.2609 no . 1_545
H15F C142 3.4478 no . 2_765
H15F C143 3.3486 no . 2_765
H15F H103 2.7937 no . 1_545
H15F H142 3.4768 no . 2_765
H15F H143 3.3436 no . 2_765
H15G I51 3.5898 no . 2_766
H15G O121 2.8939 no . 1_655
H15G N121 3.5909 no . 1_655
H15G C9 3.4648 no . 2_766
H15G H9A 3.4002 no . 2_766
H15G H9B 2.8424 no . 2_766
H15G H12D 3.3100 no . 1_655
H15G H12E 3.2169 no . 1_655
H15G H12J 3.3728 no . 1_655
H15H I21 3.4822 no . 1_545
H15H I51 3.5690 no . 2_766
H15H C9 3.5574 no . 2_766
H15H C67 3.3548 no . .
H15H H9B 2.7235 no . 2_766
H15H H50 3.5498 no . 2_766
H15H H67A 2.5527 no . .
H15H H67B 3.3269 no . .
H15I O61 2.7564 no . .
H15I C129 3.4431 no . 1_655
H15I H12J 2.8499 no . 1_655
H15I H12K 3.1333 no . 1_655
H15I H67A 2.8287 no . .
H15J I171 3.2714 no . 2_765
H15J C170 3.4204 no . 2_765
H15J H69B 3.5701 no . .
H15J H94 3.5086 no . 1_545
H15J H98C 3.1430 no . 1_545
H15J H170 2.5647 no . 2_765
H15K O61 2.7219 no . .
H15K N61 3.1953 no . .
H15K C69 3.1326 no . .
H15K H67A 3.4486 no . .
H15K H67B 3.2448 no . .
H15K H69A 2.8352 no . .
H15K H69B 2.6454 no . .
H15K H170 3.1672 no . 2_765
H15L I21 3.2776 no . 1_545
H15L C98 3.5535 no . 1_545
H15L H67A 3.4526 no . .
H15L H67B 2.9572 no . .
H15L H69A 3.4073 no . .
H15L H98A 3.3887 no . 1_545
H15L H98C 2.8484 no . 1_545
H16 C15 3.2104 no . 2_776
H16 C16 2.9364 no . 2_776
H16 C18 3.0999 no . 2_776
H16 C19 3.4329 no . 2_776
H16 C23 3.5450 no . 2_776
H16 C43 2.9652 no . .
H16 C44 3.4157 no . .
H16 H16 2.5600 no . 2_776
H16 H43 2.6403 no . .
H16 H44 3.4220 no . .
H16A C10C 3.0171 no . 1_545
H16A C105 3.4383 no . 1_545
H16A C108 3.4910 no . 1_545
H16A C113 2.7736 no . 1_545
H16A H10C 2.5757 no . 1_545
H16A H13B 3.4672 no . 2_765
H16A H113 1.8948 no . 1_545
H16B O130 2.9288 no . 2_765
H16B C112 2.6327 no . 1_545
H16B C113 2.6484 no . 1_545
H16B H12C 3.3134 no . 2_765
H16B H112 2.1172 no . 1_545
H16B H113 2.1377 no . 1_545
H16C O131 3.4215 no . 1_655
H16C C10C 3.2352 no . 2_775
H16C C13A 3.0902 no . 1_655
H16C C105 3.3749 no . 2_775
H16C C108 3.2354 no . 2_775
H16C C109 3.0502 no . 2_775
H16C C132 3.3905 no . 1_655
H16C H10C 3.0673 no . 2_775
H16C H13A 2.6482 no . 1_655
H16C H109 2.9386 no . 2_775
H16D C108 3.5870 no . 2_775
H16D C109 2.9398 no . 2_775
H16D C110 2.6186 no . 2_775
H16D C111 3.1834 no . 2_775
H16D C130 3.5774 no . 1_655
H16D H12D 2.9840 no . 1_655
H16D H12F 3.3958 no . 1_655
H16D H109 3.2177 no . 2_775
H16D H110 2.6195 no . 2_775
H17 C18 3.5138 no . 2_776
H17 C19 3.3388 no . 2_776
H17 C20 3.1704 no . 2_776
H17 C21 3.1602 no . 2_776
H17 C22 3.3013 no . 2_776
H17 C23 3.4689 no . 2_776
H17 C43 3.5647 no . .
H17 C44 3.0227 no . .
H17 C49 3.4248 no . .
H17 H20 3.5894 no . 2_776
H17 H44 2.6440 no . .
H17 H49 2.5028 no . .
H19 C42 3.5461 no . 2_776
H19 C46 3.4223 no . 2_776
H19 C47 3.3210 no . 2_776
H19 C77 3.4553 no . 1_565
H19 H7A 3.3421 no . 2_676
H19 H76 3.2814 no . 1_565
H19 H77 2.6890 no . 1_565
H20 C7 3.5547 no . 2_676
H20 C45 3.4478 no . 2_776
H20 C48 3.4839 no . 2_776
H20 C49 3.2747 no . 2_776
H20 C67 3.4711 no . 1_565
H20 H7A 3.0237 no . 2_676
H20 H7B 3.1680 no . 2_676
H20 H17 3.5894 no . 2_776
H20 H49 3.0063 no . 2_776
H20 H67B 3.2469 no . 1_565
H20 H67C 2.8101 no . 1_565
H20 H77 3.3045 no . 1_565
H22 C34 3.3216 no . .
H22 C38 3.2420 no . .
H22 H34 3.0909 no . .
H22 H38B 2.6845 no . .
H22 H38C 3.0205 no . .
H22 H98B 3.5590 no . .
H23 O41 3.4189 no . .
H23 C43 3.3110 no . .
H23 C81 3.5320 no . 2_666
H23 C82 3.2781 no . 2_666
H23 H34 3.5845 no . .
H23 H43 2.5013 no . .
H23 H82 2.9967 no . 2_666
H34 I81 3.2203 no . 2_666
H34 H22 3.0909 no . .
H34 H23 3.5845 no . .
H34 H66B 2.9818 no . .
H34 H68A 3.3219 no . .
H36A O11 3.2576 no . 2_776
H36A C10 3.4472 no . 2_776
H36A C12 3.3782 no . 2_776
H36A C13 3.0379 no . 2_776
H36A C82 3.1535 no . 2_766
H36A C83 3.3305 no . 2_766
H36A H13 2.6266 no . 2_776
H36A H82 3.0304 no . 2_766
H36A H83 3.3255 no . 2_766
H36B O11 2.7215 no . 2_776
H36B C3 3.2127 no . 2_776
H36B C4 3.1693 no . 2_776
H36B C10 3.1235 no . 2_776
H36B C12 3.3108 no . 2_776
H36B H4 3.0035 no . 2_776
H36B H8C 3.3784 no . 2_776
H36B H13 3.4854 no . 2_776
H36C C3 3.4592 no . 2_776
H36C C6 3.4050 no . 2_776
H36C C10 3.5560 no . 2_776
H36C C82 3.4280 no . 2_766
H36C H6B 3.5381 no . 2_776
H36C H6C 2.5834 no . 2_776
H36C H8C 3.2387 no . 2_776
H36C H82 3.1624 no . 2_766
H37A C80 3.4732 no . 2_766
H37A C81 3.2815 no . 2_766
H37A C128 3.0979 no . 1_655
H37A H12H 2.5625 no . 1_655
H37A H12I 2.7659 no . 1_655
H37A H12J 3.3984 no . 1_655
H37A H12L 3.3929 no . 1_655
H37B I51 3.4378 no . 2_766
H37B C66 3.3893 no . .
H37B C129 3.5977 no . 1_655
H37B H12H 3.4186 no . 1_655
H37B H12J 3.0095 no . 1_655
H37B H12L 3.3014 no . 1_655
H37B H52 3.1866 no . 2_766
H37B H66B 3.5646 no . .
H37B H66C 2.5471 no . .
H37C C78 3.3255 no . 2_766
H37C C79 3.3098 no . 2_766
H37C C80 3.3404 no . 2_766
H37C C81 3.3459 no . 2_766
H37C C82 3.3712 no . 2_766
H37C C83 3.3506 no . 2_766
H37C H52 2.8495 no . 2_766
H38A I141 3.2563 no . 2_775
H38A C8 3.5535 no . 2_776
H38A C96 3.5318 no . .
H38A H8A 2.9317 no . 2_776
H38A H8C 3.2872 no . 2_776
H38A H96A 3.2450 no . .
H38A H96B 2.9238 no . .
H38A H98A 3.3360 no . .
H38B I21 3.5243 no . .
H38B C22 3.5509 no . .
H38B H4 3.3697 no . 2_776
H38B H8A 3.0476 no . 2_776
H38B H8C 3.3586 no . 2_776
H38B H22 2.6845 no . .
H38C O91 2.7651 no . .
H38C N91 3.3077 no . .
H38C C98 3.1748 no . .
H38C H22 3.0205 no . .
H38C H96A 3.4855 no . .
H38C H96B 3.4205 no . .
H38C H98A 2.8502 no . .
H38C H98B 2.6997 no . .
H39A I111 3.5786 no . 2_775
H39A O61 2.9421 no . .
H39A C129 3.4688 no . 1_655
H39A H12J 3.4339 no . 1_655
H39A H12L 2.8406 no . 1_655
H39A H66B 3.3359 no . .
H39A H66C 3.2226 no . .
H39A H68A 3.1808 no . .
H39A H68C 3.4746 no . .
H39B I141 3.4373 no . 2_775
H39B C96 3.4275 no . .
H39B C129 3.5033 no . 1_655
H39B H12K 3.5923 no . 1_655
H39B H12L 2.6596 no . 1_655
H39B H96A 2.5732 no . .
H39B H96B 3.4840 no . .
H39C O91 2.7188 no . .
H39C C68 3.4804 no . .
H39C H68A 2.9356 no . .
H39C H68C 3.1130 no . .
H39C H96A 2.7644 no . .
H43 C16 3.0267 no . .
H43 C17 3.5669 no . .
H43 C23 3.4238 no . .
H43 C78 3.5086 no . 2_666
H43 C79 3.4716 no . 2_666
H43 C80 3.3142 no . 2_666
H43 C81 3.1709 no . 2_666
H43 C82 3.1697 no . 2_666
H43 C83 3.3354 no . 2_666
H43 H16 2.6403 no . .
H43 H23 2.5013 no . .
H43 H82 3.5830 no . 2_666
H44 C16 3.4200 no . .
H44 C17 2.9689 no . .
H44 C74 2.9196 no . 2_666
H44 C75 3.1962 no . 2_666
H44 C78 3.0851 no . 2_666
H44 C79 3.5543 no . 2_666
H44 C83 3.4201 no . 2_666
H44 H16 3.4220 no . .
H44 H17 2.6440 no . .
H44 H74 2.5364 no . 2_666
H46 O70 2.5268 no . 2_766
H46 C46 3.4998 no . 2_766
H46 H46 2.8369 no . 2_766
H46 H53 3.2553 no . 2_766
H46 H77 3.1008 no . 2_766
H47 C53 3.3877 no . 2_766
H47 C66 3.4572 no . .
H47 C76 3.4494 no . 2_766
H47 C77 3.5059 no . 2_766
H47 H52 3.3108 no . 2_766
H47 H53 2.6904 no . 2_766
H47 H66A 2.6244 no . .
H47 H66B 3.5163 no . .
H47 H76 3.1232 no . 2_766
H47 H77 3.2279 no . 2_766
H49 O11 3.4167 no . .
H49 C17 3.3135 no . .
H49 C20 3.2815 no . 2_776
H49 C21 3.5187 no . 2_776
H49 H4 3.5690 no . .
H49 H17 2.5028 no . .
H49 H20 3.0063 no . 2_776
H50 C4 3.3114 no . .
H50 C9 3.2146 no . .
H50 H4 3.0736 no . .
H50 H9B 3.1177 no . .
H50 H9C 2.5435 no . .
H50 H15H 3.5498 no . 2_766
H52 C37 3.4652 no . 2_766
H52 C66 3.5538 no . 2_766
H52 C75 3.4475 no . .
H52 C78 3.4735 no . .
H52 C79 3.2649 no . .
H52 H37B 3.1866 no . 2_766
H52 H37C 2.8495 no . 2_766
H52 H47 3.3108 no . 2_766
H52 H66A 3.0162 no . 2_766
H52 H66C 3.1736 no . 2_766
H52 H73 3.5886 no . 2_666
H52 H79 2.9973 no . .
H53 C47 3.4574 no . 2_766
H53 C72 3.5555 no . .
H53 C76 3.4367 no . .
H53 C77 3.3266 no . .
H53 H46 3.2553 no . 2_766
H53 H47 2.6904 no . 2_766
H53 H66A 3.3253 no . 2_766
H64 I51 3.2166 no . 2_666
H64 H7C 2.9785 no . 2_666
H64 H9C 3.4203 no . 2_666
H64 H79 3.5494 no . 2_666
H64 H80 3.0814 no . 2_666
H66A O41 3.2363 no . .
H66A C40 3.4248 no . .
H66A C42 3.3687 no . .
H66A C47 3.0412 no . .
H66A C52 3.1521 no . 2_766
H66A C53 3.3373 no . 2_766
H66A H47 2.6244 no . .
H66A H52 3.0162 no . 2_766
H66A H53 3.3253 no . 2_766
H66B O41 2.7387 no . .
H66B C33 3.2150 no . .
H66B C34 3.1523 no . .
H66B C40 3.1459 no . .
H66B C42 3.3389 no . .
H66B H34 2.9818 no . .
H66B H37B 3.5646 no . .
H66B H39A 3.3359 no . .
H66B H47 3.5163 no . .
H66C C33 3.4850 no . .
H66C C37 3.4097 no . .
H66C C40 3.5992 no . .
H66C C52 3.4414 no . 2_766
H66C H37B 2.5471 no . .
H66C H39A 3.2226 no . .
H66C H52 3.1736 no . 2_766
H67A C50 3.4432 no . 2_766
H67A C51 3.2406 no . 2_766
H67A C158 3.1262 no . .
H67A H15H 2.5527 no . .
H67A H15I 2.8287 no . .
H67A H15K 3.4486 no . .
H67A H15L 3.4526 no . .
H67B I21 3.4448 no . 1_545
H67B C7 3.4290 no . 2_666
H67B C159 3.5405 no . .
H67B H7B 2.5838 no . 2_666
H67B H7C 3.5942 no . 2_666
H67B H15H 3.3269 no . .
H67B H15K 3.2448 no . .
H67B H15L 2.9572 no . .
H67B H20 3.2469 no . 1_545
H67C C48 3.3436 no . 2_766
H67C C49 3.3320 no . 2_766
H67C C50 3.3789 no . 2_766
H67C C51 3.3995 no . 2_766
H67C C52 3.4228 no . 2_766
H67C C53 3.3823 no . 2_766
H67C H7B 3.5483 no . 2_666
H67C H20 2.8101 no . 1_545
H68A I81 3.5919 no . 2_666
H68A C39 3.4901 no . .
H68A H34 3.3219 no . .
H68A H39A 3.1808 no . .
H68A H39C 2.9356 no . .
H68A H80 2.8234 no . 2_666
H68B I51 3.5935 no . 2_666
H68B O121 2.8812 no . .
H68B N121 3.4479 no . .
H68B C128 3.2297 no . .
H68B H12G 2.9854 no . .
H68B H12H 2.6553 no . .
H68B H80 2.7914 no . 2_666
H68C I111 3.3267 no . 2_775
H68C O121 3.5637 no . .
H68C C126 3.3677 no . .
H68C H12A 3.0774 no . .
H68C H12B 2.7812 no . .
H68C H12G 3.2683 no . .
H68C H39A 3.4746 no . .
H68C H39C 3.1130 no . .
H69A I171 3.5903 no . 2_765
H69A O1 2.9446 no . 2_666
H69A C159 3.4551 no . .
H69A H7B 3.2191 no . 2_666
H69A H7C 3.3168 no . 2_666
H69A H9A 3.1685 no . 2_666
H69A H9C 3.4855 no . 2_666
H69A H15K 2.8352 no . .
H69A H15L 3.4073 no . .
H69B I111 3.4406 no . 2_775
H69B C126 3.4271 no . .
H69B C159 3.4837 no . .
H69B H12A 2.5732 no . .
H69B H12B 3.4836 no . .
H69B H15J 3.5701 no . .
H69B H15K 2.6454 no . .
H69C O121 2.7302 no . .
H69C C9 3.4644 no . 2_666
H69C H9A 2.8435 no . 2_666
H69C H9C 3.1845 no . 2_666
H69C H12A 2.7649 no . .
H73 C48 3.5058 no . 2_666
H73 C49 3.4630 no . 2_666
H73 C50 3.3041 no . 2_666
H73 C51 3.1587 no . 2_666
H73 C52 3.1725 no . 2_666
H73 C53 3.3426 no . 2_666
H73 C73 3.5737 no . 2_666
H73 C74 3.0358 no . 2_666
H73 C79 3.4211 no . 2_666
H73 H52 3.5886 no . 2_666
H73 H74 2.6553 no . 2_666
H73 H79 2.5020 no . 2_666
H74 C44 2.9185 no . 2_666
H74 C45 3.2028 no . 2_666
H74 C48 3.0904 no . 2_666
H74 C49 3.5393 no . 2_666
H74 C53 3.4363 no . 2_666
H74 C73 2.9788 no . 2_666
H74 C74 3.4319 no . 2_666
H74 H44 2.5364 no . 2_666
H74 H73 2.6553 no . 2_666
H74 H74 3.4357 no . 2_666
H76 O40 2.5230 no . 2_766
H76 C14 3.5107 no . 1_545
H76 H14 2.8566 no . 1_545
H76 H19 3.2814 no . 1_545
H76 H47 3.1232 no . 2_766
H77 C7 3.4709 no . 2_666
H77 C19 3.3854 no . 1_545
H77 C46 3.4310 no . 2_766
H77 C47 3.5003 no . 2_766
H77 H7A 2.6323 no . 2_666
H77 H7C 3.5429 no . 2_666
H77 H19 2.6890 no . 1_545
H77 H20 3.3045 no . 1_545
H77 H46 3.1008 no . 2_766
H77 H47 3.2279 no . 2_766
H79 O71 3.4079 no . 2_666
H79 C51 3.5132 no . .
H79 C52 3.2745 no . .
H79 C73 3.3130 no . 2_666
H79 H52 2.9973 no . .
H79 H64 3.5494 no . 2_666
H79 H73 2.5020 no . 2_666
H80 C64 3.3114 no . 2_666
H80 C68 3.2041 no . 2_666
H80 H12H 3.5378 no . 2_666
H80 H64 3.0814 no . 2_666
H80 H68A 2.8234 no . 2_666
H80 H68B 2.7914 no . 2_666
H82 C6 3.4641 no . 1_545
H82 C14 3.5943 no . 2_666
H82 C15 3.4356 no . 2_666
H82 C18 3.4702 no . 2_666
H82 C23 3.2626 no . 2_666
H82 C36 3.5560 no . 2_766
H82 H6B 2.8041 no . 1_545
H82 H6C 3.2383 no . 1_545
H82 H13 3.3051 no . 1_545
H82 H23 2.9967 no . 2_666
H82 H36A 3.0304 no . 2_766
H82 H36C 3.1624 no . 2_766
H82 H43 3.5830 no . 2_666
H83 C12 3.5462 no . 2_666
H83 C13 3.4688 no . 1_545
H83 C13 3.3213 no . 2_666
H83 C14 3.4281 no . 2_666
H83 H13 2.7036 no . 1_545
H83 H14 3.2776 no . 1_545
H83 H36A 3.3255 no . 2_766
H94 I171 3.2263 no . 2_775
H94 H15D 2.9891 no . 1_565
H94 H15J 3.5086 no . 1_565
H94 H139 3.5829 no . 2_675
H94 H140 2.9232 no . 2_675
H96A C39 3.1019 no . .
H96A C111 3.5008 no . 2_775
H96A H38A 3.2450 no . .
H96A H38C 3.4855 no . .
H96A H39B 2.5732 no . .
H96A H39C 2.7644 no . .
H96B I141 3.4232 no . 2_775
H96B C157 3.4515 no . 1_565
H96B H15E 2.5848 no . 1_565
H96B H38A 2.9238 no . .
H96B H38C 3.4205 no . .
H96B H39B 3.4840 no . .
H96B H143 3.1893 no . 2_775
H96C C108 3.5334 no . 2_775
H96C C109 3.4116 no . 2_775
H96C C110 3.5464 no . 2_775
H96C C143 3.5511 no . 2_775
H96C H10B 3.4654 no . 2_775
H96C H143 2.6580 no . 2_775
H97A O131 2.8144 no . .
H97A C13D 3.2473 no . .
H97A C123 3.2507 no . .
H97A C124 3.1689 no . .
H97A C130 3.1135 no . .
H97A C132 3.3710 no . .
H97A H12G 3.4178 no . .
H97A H13D 2.7852 no . .
H97A H124 2.9626 no . .
H97B C123 3.3675 no . .
H97B C124 3.5690 no . .
H97B C126 3.4267 no . .
H97B C130 3.4877 no . .
H97B H12B 2.5850 no . .
H97B H12G 3.0287 no . .
H97B H112 3.4733 no . 2_775
H97C O131 3.3709 no . .
H97C C13D 3.5693 no . .
H97C C112 3.3376 no . 2_775
H97C C113 3.4911 no . 2_775
H97C C130 3.3932 no . .
H97C C132 3.5271 no . .
H97C C133 3.2580 no . .
H97C H13D 3.4723 no . .
H97C H112 3.2730 no . 2_775
H97C H113 3.5715 no . 2_775
H97C H133 2.8687 no . .
H98A I21 3.5850 no . .
H98A O151 2.8894 no . 1_565
H98A N151 3.5915 no . 1_565
H98A C38 3.4491 no . .
H98A H15D 3.4856 no . 1_565
H98A H15E 3.0927 no . 1_565
H98A H15L 3.3887 no . 1_565
H98A H38A 3.3360 no . .
H98A H38C 2.8502 no . .
H98B I21 3.5676 no . .
H98B I81 3.4799 no . 2_666
H98B C6 3.3533 no . 2_676
H98B C38 3.5581 no . .
H98B H6A 2.5553 no . 2_676
H98B H6C 3.3183 no . 2_676
H98B H22 3.5590 no . .
H98B H38C 2.6997 no . .
H98C O1 2.7661 no . 2_676
H98C C159 3.4467 no . 1_565
H98C H6A 2.8386 no . 2_676
H98C H15J 3.1430 no . 1_565
H98C H15L 2.8484 no . 1_565
H99A I81 3.2997 no . 2_666
H99A C6 3.4827 no . 2_676
H99A H6A 3.2864 no . 2_676
H99A H6C 2.8090 no . 2_676
H99A H8C 3.3071 no . 2_676
H99A H12G 3.5352 no . .
H99A H12I 3.0349 no . .
H99B I141 3.3324 no . 2_675
H99B H12G 3.4144 no . .
H99B H12I 2.9824 no . .
H99B H124 3.4151 no . .
H99B H140 2.7617 no . 2_675
H99C O1 2.8437 no . 2_676
H99C N1 3.3440 no . 2_676
H99C C8 3.1597 no . 2_676
H99C H6C 3.4615 no . 2_676
H99C H8B 2.6397 no . 2_676
H99C H8C 2.8717 no . 2_676
H99C H140 2.9968 no . 2_675
H103 C142 3.5061 no . 2_775
H103 C157 3.5768 no . 1_565
H103 H15D 3.5491 no . 1_565
H103 H15F 2.7937 no . 1_565
H103 H103 3.5009 no . 2_775
H103 H104 3.3158 no . 2_775
H103 H134 3.5478 no . 2_775
H103 H142 2.8079 no . 2_775
H104 O100 2.6182 no . 2_775
H104 H103 3.3158 no . 2_775
H104 H134 3.0602 no . 2_775
H104 H143 3.5563 no . .
H106 C132 3.4325 no . 2_675
H106 C136 3.0856 no . 2_675
H106 C137 2.6810 no . 2_675
H106 C165 3.3741 no . 2_775
H106 C166 3.1758 no . 2_775
H106 C168 3.2931 no . 2_775
H106 C173 3.4028 no . 2_775
H106 H136 3.1068 no . 2_675
H106 H137 2.4150 no . 2_675
H106 H166 2.8932 no . 2_775
H106 H173 3.4421 no . 2_775
H107 C135 3.5385 no . 2_675
H107 C136 2.8766 no . 2_675
H107 C137 3.5313 no . 2_675
H107 C139 3.1997 no . 2_675
H107 C169 3.5344 no . 2_775
H107 C170 3.4471 no . 2_775
H107 C171 3.2886 no . 2_775
H107 C172 3.1685 no . 2_775
H107 C173 3.3307 no . 2_775
H107 H136 2.4678 no . 2_675
H107 H139 2.2932 no . 2_675
H107 H172 3.5017 no . 2_775
H109 O131 3.3084 no . 2_675
H109 C137 3.1229 no . 2_675
H109 C141 3.5311 no . .
H109 C143 3.1615 no . .
H109 H16C 2.9386 no . 2_775
H109 H16D 3.2177 no . 2_775
H109 H124 3.5966 no . 2_675
H109 H137 2.2852 no . 2_675
H109 H143 2.7948 no . .
H110 C16D 3.5370 no . 2_775
H110 C124 3.1792 no . 2_675
H110 C129 3.2641 no . 2_675
H110 H12K 2.5985 no . 2_675
H110 H12L 3.2046 no . 2_675
H110 H16D 2.6195 no . 2_775
H110 H124 2.9290 no . 2_675
H112 O130 3.5230 no . 2_775
H112 C16B 2.8972 no . 1_565
H112 C126 3.3243 no . 2_775
H112 C165 3.5871 no . 1_565
H112 C168 3.5185 no . 1_565
H112 C169 3.4444 no . 1_565
H112 H12B 3.1387 no . 2_775
H112 H12C 2.6462 no . 2_775
H112 H16B 2.1172 no . 1_565
H112 H97B 3.4733 no . 2_775
H112 H97C 3.2730 no . 2_775
H112 H133 3.5865 no . 2_775
H112 H167 3.4893 no . 2_775
H112 H169 3.4043 no . 1_565
H113 C16A 2.3721 no . 1_565
H113 C16B 2.4798 no . 1_565
H113 C163 3.3287 no . 1_565
H113 C164 3.4039 no . 1_565
H113 H16A 1.8948 no . 1_565
H113 H16B 2.1377 no . 1_565
H113 H97C 3.5715 no . 2_775
H113 H133 2.8829 no . 2_775
H113 H163 3.5759 no . 1_565
H113 H166 3.3862 no . 2_775
H124 I141 3.2309 no . 2_675
H124 H97A 2.9626 no . .
H124 H99B 3.4151 no . .
H124 H109 3.5966 no . 2_675
H124 H110 2.9290 no . 2_675
H133 C113 3.5500 no . 2_775
H133 H97C 2.8687 no . .
H133 H112 3.5865 no . 2_775
H133 H113 2.8829 no . 2_775
H133 H163 3.2779 no . 2_765
H133 H164 3.3520 no . 2_765
H134 O160 2.7203 no . 2_765
H134 C104 3.5962 no . 2_775
H134 H103 3.5478 no . 2_775
H134 H104 3.0602 no . 2_775
H134 H163 3.3162 no . 2_765
H136 C102 3.4672 no . 2_675
H136 C106 3.1053 no . 2_675
H136 C107 2.7228 no . 2_675
H136 C135 3.3694 no . 2_675
H136 C136 3.1401 no . 2_675
H136 C138 3.2523 no . 2_675
H136 C142 3.4097 no . 2_675
H136 H106 3.1068 no . 2_675
H136 H107 2.4678 no . 2_675
H136 H136 2.8396 no . 2_675
H136 H142 3.5001 no . 2_675
H137 C105 3.5092 no . 2_675
H137 C106 2.8302 no . 2_675
H137 C107 3.5072 no . 2_675
H137 C109 3.1906 no . 2_675
H137 C140 3.4829 no . 2_675
H137 C141 3.2935 no . 2_675
H137 C142 3.3096 no . 2_675
H137 C143 3.1201 no . 2_675
H137 H106 2.4150 no . 2_675
H137 H109 2.2852 no . 2_675
H137 H143 3.4086 no . 2_675
H139 O101 3.2989 no . 2_675
H139 C107 3.1292 no . 2_675
H139 C171 3.5344 no . 1_455
H139 C172 3.2043 no . 1_455
H139 H13C 2.8933 no . 2_675
H139 H13D 3.2725 no . 2_675
H139 H94 3.5829 no . 2_675
H139 H107 2.2932 no . 2_675
H139 H172 2.8910 no . 1_455
H140 C13D 3.5374 no . 2_675
H140 C94 3.1653 no . 2_675
H140 C99 3.2543 no . 2_675
H140 H13D 2.6324 no . 2_675
H140 H94 2.9232 no . 2_675
H140 H99B 2.7617 no . 2_675
H140 H99C 2.9968 no . 2_675
H142 C10A 2.5034 no . .
H142 C10B 2.4913 no . .
H142 C103 3.4392 no . .
H142 C104 3.4096 no . .
H142 H10A 2.2040 no . .
H142 H10B 1.9600 no . .
H142 H15F 3.4768 no . 2_765
H142 H103 2.8079 no . 2_775
H142 H136 3.5001 no . 2_675
H143 O100 3.5387 no . 2_775
H143 C10B 2.8385 no . .
H143 C96 3.3520 no . 2_775
H143 C105 3.5141 no . .
H143 C108 3.4893 no . .
H143 C109 3.1788 no . .
H143 H10B 1.9253 no . .
H143 H15E 3.5219 no . 2_765
H143 H15F 3.3436 no . 2_765
H143 H96B 3.1893 no . 2_775
H143 H96C 2.6580 no . 2_775
H143 H104 3.5563 no . .
H143 H109 2.7948 no . .
H143 H137 3.4086 no . 2_675
H154 I111 3.2306 no . 2_775
H154 H12D 2.9071 no . 1_655
H154 H12K 3.4848 no . 1_655
H154 H169 3.5310 no . 2_765
H154 H170 2.9531 no . 2_765
H163 C173 3.5639 no . 2_865
H163 H12F 2.8974 no . 1_655
H163 H113 3.5759 no . 1_545
H163 H133 3.2779 no . 2_765
H163 H134 3.3162 no . 2_765
H163 H172 3.5914 no . 2_865
H163 H173 2.8699 no . 2_865
H164 O130 2.7285 no . 2_765
H164 C164 3.5424 no . 2_865
H164 H133 3.3520 no . 2_765
H164 H164 2.9062 no . 2_865
H164 H173 3.5950 no . 2_865
H166 C105 3.3567 no . 2_775
H166 C106 3.1651 no . 2_775
H166 C108 3.2215 no . 2_775
H166 C113 3.3384 no . 2_775
H166 C162 3.4677 no . 2_765
H166 C166 3.0555 no . 2_765
H166 C167 2.6847 no . 2_765
H166 H106 2.8932 no . 2_775
H166 H113 3.3862 no . 2_775
H166 H166 3.0715 no . 2_765
H166 H167 2.4224 no . 2_765
H167 C110 3.5250 no . 2_775
H167 C111 3.3184 no . 2_775
H167 C112 3.1695 no . 2_775
H167 C113 3.3301 no . 2_775
H167 C165 3.5068 no . 2_765
H167 C166 2.8343 no . 2_765
H167 C167 3.5165 no . 2_765
H167 C169 3.1062 no . 2_765
H167 H112 3.4893 no . 2_775
H167 H166 2.4224 no . 2_765
H167 H169 2.2287 no . 2_765
H169 O161 3.0084 no . 2_765
H169 C10C 3.0910 no . 2_775
H169 C10D 3.3228 no . 2_775
H169 C162 3.4359 no . 2_765
H169 C167 2.9791 no . 2_765
H169 H10C 2.4043 no . 2_775
H169 H112 3.4043 no . 1_545
H169 H154 3.5310 no . 2_765
H169 H167 2.2287 no . 2_765
H169 H10D 2.8444 no . 2_775
H170 C154 3.1952 no . 2_765
H170 C159 3.2328 no . 2_765
H170 H15J 2.5647 no . 2_765
H170 H15K 3.1672 no . 2_765
H170 H154 2.9531 no . 2_765
H170 H10D 2.7233 no . 2_775
H172 O160 3.4727 no . 2_865
H172 C13B 2.9487 no . 1_655
H172 C135 3.5824 no . 1_655
H172 C138 3.5544 no . 1_655
H172 C139 3.2623 no . 1_655
H172 C156 3.3198 no . 2_865
H172 H12E 3.3205 no . 2_765
H172 H12F 3.3896 no . 2_765
H172 H13B 2.3145 no . 1_655
H172 H15B 3.1602 no . 2_865
H172 H15C 2.6224 no . 2_865
H172 H107 3.5017 no . 2_775
H172 H139 2.8910 no . 1_655
H172 H163 3.5914 no . 2_865
H173 C13A 2.4333 no . 1_655
H173 C13B 2.5440 no . 1_655
H173 C133 3.4073 no . 1_655
H173 C134 3.4641 no . 1_655
H173 H13A 1.9081 no . 1_655
H173 H13B 2.2857 no . 1_655
H173 H106 3.4421 no . 2_775
H173 H163 2.8699 no . 2_865
H173 H164 3.5950 no . 2_865
H10D C168 3.5901 no . 2_775
H10D C169 2.7412 no . 2_775
H10D C170 2.5804 no . 2_775
H10D C171 3.1143 no . 2_775
H10D H15D 2.9225 no . 1_565
H10D H169 2.8444 no . 2_775
H10D H170 2.7233 no . 2_775

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

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1029723'
_audit_update_record             
;
2014-10-17 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT241_3                   
;
PROBLEM: High      Ueq as Compared to Neighbors for .....        N45 Check 
RESPONSE: Correct atom assignment.
;
_vrf_PLAT411_3                   
;
PROBLEM: Short Inter H...H Contact  H16    ..  H23A    ..       1.72 Ang.  
RESPONSE: This is due to the disorder in that region.
;


_chemical_formula_sum            'C44.5 H36 Cl N4 O3'
_chemical_formula_moiety         'C44.5 H36 Cl N4 O3'
_chemical_formula_weight         710.25
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_Int_Tables_number      86
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,1/2+X,1/2+Z
3 1/2-X,1/2-Y,+Z
4 1/2+Y,-X,1/2+Z
5 -X,-Y,-Z
6 +Y,1/2-X,1/2-Z
7 1/2+X,1/2+Y,-Z
8 1/2-Y,+X,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   36.726(11)
_cell_length_b                   36.726(13)
_cell_length_c                   5.6924(19)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.000
_cell_volume                     7678(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3613
_cell_measurement_theta_min      24.40
_cell_measurement_theta_max      74.50
_cell_measurement_temperature    125
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976.00
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.440
_exptl_absorpt_correction_T_max  0.976

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

_diffrn_ambient_temperature      125
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            59425
_diffrn_reflns_av_R_equivalents  0.1388
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         68.208
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_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             6909
_reflns_number_gt                4822
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1648
_refine_ls_R_factor_gt           0.1365
_refine_ls_wR_factor_ref         0.4042
_refine_ls_wR_factor_gt          0.3766
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6909
_refine_ls_number_parameters     527
_refine_ls_goodness_of_fit_ref   1.612
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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          0.084
_refine_diff_density_max         1.65
_refine_diff_density_min         -0.67
_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)
;
Cl Cl 0.3639 0.7018
;
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
Cl1 Cl 0.13840(16) 0.24121(19) 0.6676(17) 0.168(3) Uani 0.5 8 d . . .
Cl2 Cl 0.1944(4) 0.2585(3) 1.016(3) 0.243(5) Uani 0.5 8 d . . .
O1 O 0.14280(8) -0.24027(9) -0.8371(6) 0.0535(9) Uani 1 8 d . . .
O10 O 0.06364(9) -0.13987(9) -0.3663(7) 0.0587(10) Uani 1 8 d . . .
O11 O 0.11467(10) -0.11576(14) -0.2286(10) 0.0977(18) Uani 1 8 d . . .
N1 N 0.14102(9) -0.21175(10) -0.7114(7) 0.0435(9) Uani 1 8 d . . .
N35 N 0.04139(10) 0.32024(10) 1.5867(8) 0.0531(11) Uani 1 8 d . . .
N39 N -0.00311(13) 0.33047(12) 1.9816(10) 0.0689(13) Uani 1 8 d . . .
N45 N 0.1022(3) 0.3650(3) 1.556(3) 0.284(11) Uani 1 8 d . . .
C2 C 0.10642(11) -0.19955(11) -0.5978(8) 0.0401(10) Uani 1 8 d . . .
C3 C 0.12053(11) -0.16524(11) -0.4827(8) 0.0413(10) Uani 1 8 d . . .
C4 C 0.15586(12) -0.16050(12) -0.5089(8) 0.0440(10) Uani 1 8 d . . .
C5 C 0.17327(11) -0.18893(11) -0.6587(8) 0.0427(10) Uani 1 8 d . . .
C6 C 0.07726(12) -0.19369(12) -0.7849(8) 0.0455(10) Uani 1 8 d . . .
C7 C 0.09424(12) -0.22781(12) -0.4164(8) 0.0451(10) Uani 1 8 d . . .
C8 C 0.20202(13) -0.21134(13) -0.5289(10) 0.0518(12) Uani 1 8 d . . .
C9 C 0.18856(13) -0.17336(14) -0.8867(9) 0.0542(12) Uani 1 8 d . . .
C10 C 0.09576(12) -0.13956(12) -0.3583(8) 0.0435(10) Uani 1 8 d . . .
C12 C 0.09653(13) -0.08599(16) -0.1297(11) 0.0658(16) Uani 1 8 d . . .
C13 C 0.0776(3) -0.08788(18) 0.0670(13) 0.107(3) Uani 1 8 d . . .
C14 C 0.0650(2) -0.05695(15) 0.1749(13) 0.092(3) Uani 1 8 d . . .
C15 C 0.06773(13) -0.02380(12) 0.0810(8) 0.0478(11) Uani 1 8 d . . .
C16 C 0.0877(5) -0.0227(2) -0.115(2) 0.221(9) Uani 1 8 d . . .
C17 C 0.1042(4) -0.0546(2) -0.210(2) 0.212(9) Uani 1 8 d . . .
C18 C 0.05585(14) 0.00963(12) 0.2054(8) 0.0482(11) Uani 1 8 d . . .
C19A C 0.0267(3) 0.0359(3) 0.1207(19) 0.052(2) Uiso 0.5 8 d . . .
C19 C 0.0242(3) 0.0133(3) 0.283(3) 0.077(4) Uani 0.5 8 d . . .
C20A C 0.0170(3) 0.0664(3) 0.2475(18) 0.050(2) Uiso 0.5 8 d . . .
C20 C 0.0138(3) 0.0456(3) 0.398(3) 0.081(4) Uani 0.5 8 d . . .
C21 C 0.03575(14) 0.07289(12) 0.4545(9) 0.0508(11) Uani 1 8 d . . .
C22 C 0.0741(3) 0.0671(3) 0.363(2) 0.060(3) Uani 0.5 8 d . . .
C22A C 0.0557(3) 0.0478(3) 0.5630(18) 0.052(2) Uiso 0.5 8 d . . .
C23 C 0.0836(3) 0.0367(3) 0.239(2) 0.058(3) Uani 0.5 8 d . . .
C23A C 0.0658(3) 0.0171(3) 0.4350(19) 0.053(2) Uiso 0.5 8 d . . .
C24 C 0.02791(14) 0.10533(12) 0.5878(9) 0.0515(12) Uani 1 8 d . . .
C25 C 0.02512(13) 0.13232(12) 0.7048(9) 0.0496(11) Uani 1 8 d . . .
C26 C 0.02509(12) 0.16443(11) 0.8481(9) 0.0460(11) Uani 1 8 d . . .
C27 C 0.00646(12) 0.16594(12) 1.0611(10) 0.0497(12) Uani 1 8 d . . .
C28 C 0.00892(12) 0.19632(11) 1.2047(10) 0.0494(11) Uani 1 8 d . . .
C29 C 0.02999(11) 0.22645(11) 1.1375(8) 0.0434(10) Uani 1 8 d . . .
C30 C 0.04756(14) 0.22487(12) 0.9241(9) 0.0540(12) Uani 1 8 d . . .
C31 C 0.04556(15) 0.19456(13) 0.7796(10) 0.0575(13) Uani 1 8 d . . .
C32 C 0.03357(12) 0.25878(11) 1.2941(9) 0.0455(11) Uani 1 8 d . . .
C33 C 0.00803(11) 0.26691(11) 1.4672(9) 0.0437(11) Uani 1 8 d . . .
C34 C 0.01318(11) 0.29731(11) 1.6110(9) 0.0458(11) Uani 1 8 d . . .
C36 C 0.06553(13) 0.31252(12) 1.4175(11) 0.0553(13) Uani 1 8 d . . .
C37 C 0.06301(12) 0.28236(12) 1.2720(10) 0.0503(12) Uani 1 8 d . . .
C38 C -0.01266(12) 0.30578(11) 1.8054(10) 0.0467(11) Uani 1 8 d . . .
C40 C -0.02779(14) 0.33678(13) 2.1627(10) 0.0573(13) Uani 1 8 d . . .
C41 C -0.06070(14) 0.31823(13) 2.1626(10) 0.0565(13) Uani 1 8 d . . .
C42 C -0.06754(14) 0.29432(13) 1.9822(11) 0.0568(13) Uani 1 8 d . . .
C43 C -0.04429(10) 0.28765(10) 1.8071(8) 0.0385(9) Uani 1 8 d . . .
C44 C 0.09668(16) 0.33916(16) 1.3921(13) 0.0759(18) Uani 1 8 d . . .
C46 C 0.1363(3) 0.3835(3) 1.574(2) 0.144(4) Uani 1 8 d . . .
C47 C 0.1530(3) 0.3853(3) 1.333(2) 0.167(6) Uani 1 8 d . . .
C48 C 0.1475(2) 0.3569(2) 1.1960(17) 0.107(3) Uani 1 8 d . . .
C49 C 0.11997(16) 0.33348(16) 1.2228(12) 0.0718(18) Uani 1 8 d . . .
C51 C 0.1599(10) 0.2716(7) 0.739(10) 0.27(3) Uani 0.5 8 d . . .
H4 H 0.16893 -0.14095 -0.43931 0.0527 Uiso 1 8 calc R . .
H6A H 0.07168 -0.21696 -0.86113 0.0546 Uiso 1 8 calc R . .
H6B H 0.0862 -0.17638 -0.90251 0.0546 Uiso 1 8 calc R . .
H6C H 0.05518 -0.18399 -0.71125 0.0546 Uiso 1 8 calc R . .
H7A H 0.11387 -0.23187 -0.30279 0.0542 Uiso 1 8 calc R . .
H7B H 0.08851 -0.25075 -0.49624 0.0542 Uiso 1 8 calc R . .
H7C H 0.07255 -0.21891 -0.33425 0.0542 Uiso 1 8 calc R . .
H8A H 0.21236 -0.2295 -0.63592 0.0622 Uiso 1 8 calc R . .
H8B H 0.19072 -0.22369 -0.3948 0.0622 Uiso 1 8 calc R . .
H8C H 0.22139 -0.19519 -0.47272 0.0622 Uiso 1 8 calc R . .
H9A H 0.1701 -0.15806 -0.96224 0.0651 Uiso 1 8 calc R . .
H9B H 0.19525 -0.19334 -0.99231 0.0651 Uiso 1 8 calc R . .
H9C H 0.21018 -0.15866 -0.85198 0.0651 Uiso 1 8 calc R . .
H13 H 0.07263 -0.11098 0.1348 0.1282 Uiso 1 8 calc R . .
H14 H 0.05383 -0.05928 0.32459 0.1106 Uiso 1 8 calc R . .
H16 H 0.09104 -0.00013 -0.19337 0.2646 Uiso 1 8 calc R . .
H17 H 0.12112 -0.05241 -0.33594 0.2545 Uiso 1 8 calc R . .
H27 H -0.00812 0.14588 1.10858 0.0596 Uiso 1 8 calc R . .
H28 H -0.00378 0.19675 1.35008 0.0592 Uiso 1 8 calc R . .
H30 H 0.06152 0.24524 0.87428 0.0648 Uiso 1 8 calc R . .
H31 H 0.05815 0.19433 0.6338 0.0690 Uiso 1 8 calc R . .
H33 H -0.01278 0.25187 1.48739 0.0524 Uiso 1 8 calc R . .
H37 H 0.0813 0.27782 1.15769 0.0604 Uiso 1 8 calc R . .
H40 H -0.02218 0.35353 2.28455 0.0687 Uiso 1 8 calc R . .
H41 H -0.07805 0.32197 2.28394 0.0678 Uiso 1 8 calc R . .
H42 H -0.09016 0.28178 1.98212 0.0682 Uiso 1 8 calc R . .
H43 H -0.05001 0.27056 1.68743 0.0462 Uiso 1 8 calc R . .
H46 H 0.1466 0.39308 1.71411 0.1727 Uiso 1 8 calc R . .
H47 H 0.16671 0.40576 1.28286 0.2004 Uiso 1 8 calc R . .
H48 H 0.16414 0.35291 1.07075 0.1286 Uiso 1 8 calc R . .
H49 H 0.1174 0.31316 1.12084 0.0862 Uiso 1 8 calc R . .
H51A H 0.14362 0.29171 0.78679 0.3280 Uiso 0.5 8 calc R . .
H51B H 0.17457 0.28009 0.60347 0.3280 Uiso 0.5 8 calc R . .
H19 H 0.00711 -0.00588 0.26437 0.0920 Uiso 0.5 8 calc R . .
H19A H 0.01485 0.03112 -0.02439 0.0627 Uiso 0.5 8 calc R . .
H20 H -0.01122 0.04807 0.4377 0.0975 Uiso 0.5 8 calc R . .
H20A H -0.00183 0.08221 0.19526 0.0597 Uiso 0.5 8 calc R . .
H22 H 0.09201 0.08525 0.39159 0.0716 Uiso 0.5 8 calc R . .
H22A H 0.06283 0.05066 0.72237 0.0619 Uiso 0.5 8 calc R . .
H23 H 0.10753 0.03362 0.17881 0.0697 Uiso 0.5 8 calc R . .
H23A H 0.08079 -0.00025 0.51205 0.0637 Uiso 0.5 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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
Cl1 C51 1.42(3) yes . .
Cl2 C51 2.08(5) yes . .
O1 N1 1.270(5) yes . .
O10 C10 1.181(6) yes . .
O11 C10 1.339(7) yes . .
O11 C12 1.399(8) yes . .
N1 C2 1.495(5) yes . .
N1 C5 1.482(5) yes . .
N35 C34 1.342(5) yes . .
N35 C36 1.339(7) yes . .
N39 C38 1.397(7) yes . .
N39 C40 1.392(8) yes . .
N45 C44 1.345(16) yes . .
N45 C46 1.431(17) yes . .
C2 C3 1.512(6) yes . .
C2 C6 1.526(6) yes . .
C2 C7 1.530(6) yes . .
C3 C4 1.318(6) yes . .
C3 C10 1.489(6) yes . .
C4 C5 1.492(6) yes . .
C5 C8 1.529(6) yes . .
C5 C9 1.525(7) yes . .
C12 C13 1.320(10) yes . .
C12 C17 1.272(11) yes . .
C13 C14 1.371(10) yes . .
C14 C15 1.333(7) yes . .
C15 C16 1.338(14) yes . .
C15 C18 1.483(6) yes . .
C16 C17 1.425(16) yes . .
C18 C19A 1.518(11) yes . .
C18 C19 1.250(13) yes . .
C18 C23 1.439(11) yes . .
C18 C23A 1.384(12) yes . .
C19A C19 1.244(17) yes . .
C19A C20A 1.381(14) yes . .
C19A C20 1.68(2) yes . .
C19 C20A 1.978(15) yes . .
C19 C20 1.407(18) yes . .
C19 C23A 1.760(16) yes . .
C20A C20 1.152(18) yes . .
C20A C21 1.386(11) yes . .
C20 C21 1.328(13) yes . .
C20 C22A 1.807(17) yes . .
C21 C22 1.517(11) yes . .
C21 C22A 1.331(11) yes . .
C21 C24 1.442(7) yes . .
C22 C22A 1.505(15) yes . .
C22 C23 1.363(15) yes . .
C22 C23A 1.908(14) yes . .
C22A C23A 1.391(14) yes . .
C23 C23A 1.480(15) yes . .
C24 C25 1.198(7) yes . .
C25 C26 1.434(6) yes . .
C26 C27 1.394(7) yes . .
C26 C31 1.393(7) yes . .
C27 C28 1.386(7) yes . .
C28 C29 1.403(6) yes . .
C29 C30 1.377(7) yes . .
C29 C32 1.490(6) yes . .
C30 C31 1.386(7) yes . .
C32 C33 1.393(7) yes . .
C32 C37 1.391(6) yes . .
C33 C34 1.397(6) yes . .
C34 C38 1.491(7) yes . .
C36 C37 1.386(7) yes . .
C36 C44 1.512(8) yes . .
C38 C43 1.339(6) yes . .
C40 C41 1.387(7) yes . .
C41 C42 1.374(8) yes . .
C42 C43 1.335(7) yes . .
C44 C49 1.305(9) yes . .
C46 C47 1.503(19) yes . .
C47 C48 1.317(15) yes . .
C48 C49 1.338(10) yes . .
C4 H4 0.950 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C19A H19A 0.950 no . .
C19 H19 0.950 no . .
C20A H20A 0.950 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C22A H22A 0.950 no . .
C23 H23 0.950 no . .
C23A H23A 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C37 H37 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 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 O11 C12 119.0(4) yes . . .
O1 N1 C2 122.3(3) yes . . .
O1 N1 C5 122.6(3) yes . . .
C2 N1 C5 115.0(3) yes . . .
C34 N35 C36 116.9(4) yes . . .
C38 N39 C40 118.4(4) yes . . .
C44 N45 C46 121.1(12) yes . . .
N1 C2 C3 98.4(3) yes . . .
N1 C2 C6 109.7(4) yes . . .
N1 C2 C7 109.7(3) yes . . .
C3 C2 C6 115.2(3) yes . . .
C3 C2 C7 111.9(4) yes . . .
C6 C2 C7 111.2(3) yes . . .
C2 C3 C4 113.5(4) yes . . .
C2 C3 C10 121.6(4) yes . . .
C4 C3 C10 124.9(4) yes . . .
C3 C4 C5 113.2(4) yes . . .
N1 C5 C4 99.7(3) yes . . .
N1 C5 C8 110.2(3) yes . . .
N1 C5 C9 109.5(4) yes . . .
C4 C5 C8 113.3(4) yes . . .
C4 C5 C9 112.5(4) yes . . .
C8 C5 C9 111.0(4) yes . . .
O10 C10 O11 123.1(4) yes . . .
O10 C10 C3 125.9(4) yes . . .
O11 C10 C3 111.0(4) yes . . .
O11 C12 C13 123.5(6) yes . . .
O11 C12 C17 117.2(8) yes . . .
C13 C12 C17 118.1(8) yes . . .
C12 C13 C14 120.9(6) yes . . .
C13 C14 C15 123.5(7) yes . . .
C14 C15 C16 113.7(6) yes . . .
C14 C15 C18 122.9(5) yes . . .
C16 C15 C18 122.4(5) yes . . .
C15 C16 C17 121.8(8) yes . . .
C12 C17 C16 120.8(12) yes . . .
C15 C18 C19A 125.5(5) yes . . .
C15 C18 C19 122.1(7) yes . . .
C15 C18 C23 115.4(6) yes . . .
C15 C18 C23A 122.5(6) yes . . .
C19A C18 C19 52.3(8) yes . . .
C19A C18 C23 95.9(6) yes . . .
C19A C18 C23A 111.1(6) yes . . .
C19 C18 C23 122.5(8) yes . . .
C19 C18 C23A 83.7(8) yes . . .
C23 C18 C23A 63.2(7) yes . . .
C18 C19A C19 52.7(7) yes . . .
C18 C19A C20A 122.1(9) yes . . .
C18 C19A C20 92.1(7) yes . . .
C19 C19A C20A 97.6(10) yes . . .
C19 C19A C20 55.0(8) yes . . .
C20A C19A C20 42.7(7) yes . . .
C18 C19 C19A 75.0(9) yes . . .
C18 C19 C20A 101.3(8) yes . . .
C18 C19 C20 120.6(10) yes . . .
C18 C19 C23A 51.4(6) yes . . .
C19A C19 C20A 43.8(7) yes . . .
C19A C19 C20 78.7(10) yes . . .
C19A C19 C23A 104.4(9) yes . . .
C20A C19 C20 34.9(8) yes . . .
C20A C19 C23A 95.1(7) yes . . .
C20 C19 C23A 86.7(9) yes . . .
C19A C20A C19 38.6(7) yes . . .
C19A C20A C20 82.9(10) yes . . .
C19A C20A C21 117.1(9) yes . . .
C19 C20A C20 44.3(9) yes . . .
C19 C20A C21 90.9(7) yes . . .
C20 C20A C21 62.3(9) yes . . .
C19A C20 C19 46.4(8) yes . . .
C19A C20 C20A 54.4(9) yes . . .
C19A C20 C21 102.5(10) yes . . .
C19A C20 C22A 104.8(8) yes . . .
C19 C20 C20A 100.8(14) yes . . .
C19 C20 C21 125.7(11) yes . . .
C19 C20 C22A 92.6(9) yes . . .
C20A C20 C21 67.6(8) yes . . .
C20A C20 C22A 105.7(10) yes . . .
C21 C20 C22A 47.2(6) yes . . .
C20A C21 C20 50.2(8) yes . . .
C20A C21 C22 98.3(7) yes . . .
C20A C21 C22A 123.3(7) yes . . .
C20A C21 C24 119.4(6) yes . . .
C20 C21 C22 112.0(8) yes . . .
C20 C21 C22A 85.7(8) yes . . .
C20 C21 C24 129.1(7) yes . . .
C22 C21 C22A 63.4(6) yes . . .
C22 C21 C24 118.8(5) yes . . .
C22A C21 C24 116.0(6) yes . . .
C21 C22 C22A 52.2(5) yes . . .
C21 C22 C23 122.0(8) yes . . .
C21 C22 C23A 84.9(6) yes . . .
C22A C22 C23 96.8(8) yes . . .
C22A C22 C23A 46.3(6) yes . . .
C23 C22 C23A 50.5(6) yes . . .
C20 C22A C21 47.1(5) yes . . .
C20 C22A C22 90.5(8) yes . . .
C20 C22A C23A 85.3(8) yes . . .
C21 C22A C22 64.4(6) yes . . .
C21 C22A C23A 117.7(9) yes . . .
C22 C22A C23A 82.3(8) yes . . .
C18 C23 C22 117.0(8) yes . . .
C18 C23 C23A 56.6(6) yes . . .
C22 C23 C23A 84.2(9) yes . . .
C18 C23A C19 44.9(6) yes . . .
C18 C23A C22 91.7(7) yes . . .
C18 C23A C22A 125.8(9) yes . . .
C18 C23A C23 60.2(6) yes . . .
C19 C23A C22 96.3(7) yes . . .
C19 C23A C22A 95.2(8) yes . . .
C19 C23A C23 93.0(8) yes . . .
C22 C23A C22A 51.4(6) yes . . .
C22 C23A C23 45.3(6) yes . . .
C22A C23A C23 96.7(8) yes . . .
C21 C24 C25 173.2(5) yes . . .
C24 C25 C26 175.1(5) yes . . .
C25 C26 C27 121.9(4) yes . . .
C25 C26 C31 119.6(4) yes . . .
C27 C26 C31 118.5(4) yes . . .
C26 C27 C28 120.9(4) yes . . .
C27 C28 C29 120.7(5) yes . . .
C28 C29 C30 117.8(4) yes . . .
C28 C29 C32 120.9(4) yes . . .
C30 C29 C32 121.3(4) yes . . .
C29 C30 C31 122.2(4) yes . . .
C26 C31 C30 120.0(5) yes . . .
C29 C32 C33 122.3(4) yes . . .
C29 C32 C37 120.7(4) yes . . .
C33 C32 C37 117.0(4) yes . . .
C32 C33 C34 119.6(4) yes . . .
N35 C34 C33 123.1(4) yes . . .
N35 C34 C38 115.9(4) yes . . .
C33 C34 C38 121.0(4) yes . . .
N35 C36 C37 123.7(4) yes . . .
N35 C36 C44 115.6(5) yes . . .
C37 C36 C44 120.7(5) yes . . .
C32 C37 C36 119.7(5) yes . . .
N39 C38 C34 120.6(4) yes . . .
N39 C38 C43 122.4(5) yes . . .
C34 C38 C43 117.0(4) yes . . .
N39 C40 C41 119.0(5) yes . . .
C40 C41 C42 118.3(5) yes . . .
C41 C42 C43 123.9(5) yes . . .
C38 C43 C42 118.0(4) yes . . .
N45 C44 C36 120.2(8) yes . . .
N45 C44 C49 121.8(8) yes . . .
C36 C44 C49 117.6(6) yes . . .
N45 C46 C47 108.2(12) yes . . .
C46 C47 C48 116.4(10) yes . . .
C47 C48 C49 123.8(9) yes . . .
C44 C49 C48 118.5(7) yes . . .
Cl1 C51 Cl2 112(2) yes . . .
C3 C4 H4 123.385 no . . .
C5 C4 H4 123.402 no . . .
C2 C6 H6A 109.445 no . . .
C2 C6 H6B 109.474 no . . .
C2 C6 H6C 109.478 no . . .
H6A C6 H6B 109.462 no . . .
H6A C6 H6C 109.474 no . . .
H6B C6 H6C 109.494 no . . .
C2 C7 H7A 109.471 no . . .
C2 C7 H7B 109.465 no . . .
C2 C7 H7C 109.473 no . . .
H7A C7 H7B 109.458 no . . .
H7A C7 H7C 109.479 no . . .
H7B C7 H7C 109.481 no . . .
C5 C8 H8A 109.471 no . . .
C5 C8 H8B 109.461 no . . .
C5 C8 H8C 109.465 no . . .
H8A C8 H8B 109.472 no . . .
H8A C8 H8C 109.483 no . . .
H8B C8 H8C 109.476 no . . .
C5 C9 H9A 109.489 no . . .
C5 C9 H9B 109.484 no . . .
C5 C9 H9C 109.466 no . . .
H9A C9 H9B 109.485 no . . .
H9A C9 H9C 109.453 no . . .
H9B C9 H9C 109.449 no . . .
C12 C13 H13 119.543 no . . .
C14 C13 H13 119.540 no . . .
C13 C14 H14 118.227 no . . .
C15 C14 H14 118.284 no . . .
C15 C16 H16 119.092 no . . .
C17 C16 H16 119.096 no . . .
C12 C17 H17 119.604 no . . .
C16 C17 H17 119.564 no . . .
C18 C19A H19A 118.920 no . . .
C19 C19A H19A 119.304 no . . .
C20A C19A H19A 118.934 no . . .
C20 C19A H19A 136.229 no . . .
C18 C19 H19 119.713 no . . .
C19A C19 H19 117.368 no . . .
C20A C19 H19 129.039 no . . .
C20 C19 H19 119.715 no . . .
C23A C19 H19 133.423 no . . .
C19A C20A H20A 121.465 no . . .
C19 C20A H20A 137.168 no . . .
C20 C20A H20A 124.346 no . . .
C21 C20A H20A 121.480 no . . .
C19A C20 H20 121.227 no . . .
C19 C20 H20 117.150 no . . .
C20A C20 H20 102.304 no . . .
C21 C20 H20 117.156 no . . .
C22A C20 H20 133.916 no . . .
C21 C22 H22 118.999 no . . .
C22A C22 H22 120.646 no . . .
C23 C22 H22 119.012 no . . .
C23A C22 H22 138.400 no . . .
C20 C22A H22A 137.514 no . . .
C21 C22A H22A 121.152 no . . .
C22 C22A H22A 123.178 no . . .
C23A C22A H22A 121.162 no . . .
C18 C23 H23 121.502 no . . .
C22 C23 H23 121.524 no . . .
C23A C23 H23 128.576 no . . .
C18 C23A H23A 117.105 no . . .
C19 C23A H23A 132.630 no . . .
C22 C23A H23A 130.744 no . . .
C22A C23A H23A 117.098 no . . .
C23 C23A H23A 114.638 no . . .
C26 C27 H27 119.559 no . . .
C28 C27 H27 119.561 no . . .
C27 C28 H28 119.672 no . . .
C29 C28 H28 119.671 no . . .
C29 C30 H30 118.890 no . . .
C31 C30 H30 118.918 no . . .
C26 C31 H31 119.996 no . . .
C30 C31 H31 119.990 no . . .
C32 C33 H33 120.182 no . . .
C34 C33 H33 120.176 no . . .
C32 C37 H37 120.151 no . . .
C36 C37 H37 120.154 no . . .
N39 C40 H40 120.492 no . . .
C41 C40 H40 120.486 no . . .
C40 C41 H41 120.863 no . . .
C42 C41 H41 120.879 no . . .
C41 C42 H42 118.048 no . . .
C43 C42 H42 118.032 no . . .
C38 C43 H43 121.000 no . . .
C42 C43 H43 121.016 no . . .
N45 C46 H46 125.900 no . . .
C47 C46 H46 125.928 no . . .
C46 C47 H47 121.778 no . . .
C48 C47 H47 121.778 no . . .
C47 C48 H48 118.112 no . . .
C49 C48 H48 118.088 no . . .
C44 C49 H49 120.753 no . . .
C48 C49 H49 120.773 no . . .
Cl1 C51 H51A 109.249 no . . .
Cl1 C51 H51B 109.247 no . . .
Cl2 C51 H51A 109.246 no . . .
Cl2 C51 H51B 109.250 no . . .
H51A C51 H51B 107.925 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 O11 C12 C13 81.6(7) no . . . .
C10 O11 C12 C17 -111.5(5) no . . . .
C12 O11 C10 O10 -11.4(8) no . . . .
C12 O11 C10 C3 169.8(4) no . . . .
O1 N1 C2 C3 -178.7(3) no . . . .
O1 N1 C2 C6 -58.1(5) no . . . .
O1 N1 C2 C7 64.3(5) no . . . .
O1 N1 C5 C4 -179.6(3) no . . . .
O1 N1 C5 C8 -60.2(5) no . . . .
O1 N1 C5 C9 62.3(5) no . . . .
C2 N1 C5 C4 -1.9(4) no . . . .
C2 N1 C5 C8 117.5(3) no . . . .
C2 N1 C5 C9 -120.0(3) no . . . .
C5 N1 C2 C3 3.6(4) no . . . .
C5 N1 C2 C6 124.2(3) no . . . .
C5 N1 C2 C7 -113.4(3) no . . . .
C34 N35 C36 C37 -0.9(7) no . . . .
C34 N35 C36 C44 179.1(4) no . . . .
C36 N35 C34 C33 -1.1(7) no . . . .
C36 N35 C34 C38 178.1(4) no . . . .
C38 N39 C40 C41 0.5(7) no . . . .
C40 N39 C38 C34 -178.4(4) no . . . .
C40 N39 C38 C43 -1.2(7) no . . . .
C44 N45 C46 C47 30.3(16) no . . . .
C46 N45 C44 C36 162.1(10) no . . . .
C46 N45 C44 C49 -9.9(17) no . . . .
N1 C2 C3 C4 -4.3(4) no . . . .
N1 C2 C3 C10 174.4(3) no . . . .
C6 C2 C3 C4 -120.7(4) no . . . .
C6 C2 C3 C10 57.9(5) no . . . .
C7 C2 C3 C4 111.0(4) no . . . .
C7 C2 C3 C10 -70.4(5) no . . . .
C2 C3 C4 C5 3.6(5) no . . . .
C2 C3 C10 O10 -12.2(7) no . . . .
C2 C3 C10 O11 166.6(4) no . . . .
C4 C3 C10 O10 166.3(4) no . . . .
C4 C3 C10 O11 -15.0(6) no . . . .
C10 C3 C4 C5 -175.0(4) no . . . .
C3 C4 C5 N1 -1.1(5) no . . . .
C3 C4 C5 C8 -118.1(4) no . . . .
C3 C4 C5 C9 114.9(4) no . . . .
O11 C12 C13 C14 170.0(6) no . . . .
O11 C12 C17 C16 -178.2(8) no . . . .
C13 C12 C17 C16 -10.6(16) no . . . .
C17 C12 C13 C14 3.2(13) no . . . .
C12 C13 C14 C15 6.6(13) no . . . .
C13 C14 C15 C16 -7.7(10) no . . . .
C13 C14 C15 C18 -176.5(7) no . . . .
C14 C15 C16 C17 0.1(16) no . . . .
C14 C15 C18 C19A -119.8(6) no . . . .
C14 C15 C18 C19 -55.8(8) no . . . .
C14 C15 C18 C23 121.6(6) no . . . .
C14 C15 C18 C23A 48.5(8) no . . . .
C16 C15 C18 C19A 72.3(10) no . . . .
C16 C15 C18 C19 136.3(9) no . . . .
C16 C15 C18 C23 -46.3(10) no . . . .
C16 C15 C18 C23A -119.5(9) no . . . .
C18 C15 C16 C17 169.0(8) no . . . .
C15 C16 C17 C12 9(2) no . . . .
C15 C18 C19A C19 105.9(6) no . . . .
C15 C18 C19A C20A 179.5(6) no . . . .
C15 C18 C19A C20 147.3(5) no . . . .
C15 C18 C19 C19A -112.5(6) no . . . .
C15 C18 C19 C20A -147.8(5) no . . . .
C15 C18 C19 C20 -179.2(7) no . . . .
C15 C18 C19 C23A 124.7(6) no . . . .
C15 C18 C23 C22 -177.1(6) no . . . .
C15 C18 C23 C23A -115.3(5) no . . . .
C15 C18 C23A C19 -124.3(6) no . . . .
C15 C18 C23A C22 138.5(5) no . . . .
C15 C18 C23A C22A -179.9(6) no . . . .
C15 C18 C23A C23 104.3(5) no . . . .
C19A C18 C19 C19A 0.0(5) no . . . .
C19A C18 C19 C20A -35.3(6) no . . . .
C19A C18 C19 C20 -66.7(10) no . . . .
C19A C18 C19 C23A -122.9(7) no . . . .
C19 C18 C19A C19 -0.0(8) no . . . .
C19 C18 C19A C20A 73.6(11) no . . . .
C19 C18 C19A C20 41.4(8) no . . . .
C19A C18 C23 C22 48.8(10) no . . . .
C19A C18 C23 C23A 110.7(5) no . . . .
C23 C18 C19A C19 -127.0(6) no . . . .
C23 C18 C19A C20A -53.4(9) no . . . .
C23 C18 C19A C20 -85.6(6) no . . . .
C19A C18 C23A C19 45.5(5) no . . . .
C19A C18 C23A C22 -51.8(6) no . . . .
C19A C18 C23A C22A -10.2(11) no . . . .
C19A C18 C23A C23 -85.9(6) no . . . .
C23A C18 C19A C19 -63.5(6) no . . . .
C23A C18 C19A C20A 10.2(11) no . . . .
C23A C18 C19A C20 -22.1(7) no . . . .
C19 C18 C23 C22 0.3(14) no . . . .
C19 C18 C23 C23A 62.1(10) no . . . .
C23 C18 C19 C19A 70.3(10) no . . . .
C23 C18 C19 C20A 35.0(12) no . . . .
C23 C18 C19 C20 3.6(17) no . . . .
C23 C18 C19 C23A -52.6(8) no . . . .
C19 C18 C23A C19 -0.0(6) no . . . .
C19 C18 C23A C22 -97.2(7) no . . . .
C19 C18 C23A C22A -55.7(10) no . . . .
C19 C18 C23A C23 -131.4(7) no . . . .
C23A C18 C19 C19A 122.9(7) no . . . .
C23A C18 C19 C20A 87.5(7) no . . . .
C23A C18 C19 C20 56.1(12) no . . . .
C23A C18 C19 C23A 0.0(4) no . . . .
C23 C18 C23A C19 131.4(6) no . . . .
C23 C18 C23A C22 34.2(5) no . . . .
C23 C18 C23A C22A 75.7(9) no . . . .
C23 C18 C23A C23 0.0(4) no . . . .
C23A C18 C23 C22 -61.8(9) no . . . .
C23A C18 C23 C23A 0.0(5) no . . . .
C18 C19A C19 C18 0.0(2) no . . . .
C18 C19A C19 C20A 125.0(8) no . . . .
C18 C19A C19 C20 126.2(8) no . . . .
C18 C19A C19 C23A 42.7(5) no . . . .
C18 C19A C20A C19 -50.3(6) no . . . .
C18 C19A C20A C20 -51.9(10) no . . . .
C18 C19A C20A C21 2.0(13) no . . . .
C18 C19A C20 C19 -39.9(4) no . . . .
C18 C19A C20 C20A 138.2(8) no . . . .
C18 C19A C20 C21 88.0(8) no . . . .
C18 C19A C20 C22A 39.3(7) no . . . .
C19 C19A C20A C19 0.0(6) no . . . .
C19 C19A C20A C20 -1.5(9) no . . . .
C19 C19A C20A C21 52.3(11) no . . . .
C20A C19A C19 C18 -125.0(8) no . . . .
C20A C19A C19 C20A 0.0(4) no . . . .
C20A C19A C19 C20 1.3(7) no . . . .
C20A C19A C19 C23A -82.3(9) no . . . .
C19 C19A C20 C19 -0.0(7) no . . . .
C19 C19A C20 C20A 178.1(12) no . . . .
C19 C19A C20 C21 127.9(11) no . . . .
C19 C19A C20 C22A 79.2(9) no . . . .
C20 C19A C19 C18 -126.2(10) no . . . .
C20 C19A C19 C20A -1.3(8) no . . . .
C20 C19A C19 C20 0.0(5) no . . . .
C20 C19A C19 C23A -83.5(9) no . . . .
C20A C19A C20 C19 -178.1(11) no . . . .
C20A C19A C20 C20A 0.0(6) no . . . .
C20A C19A C20 C21 -50.3(8) no . . . .
C20A C19A C20 C22A -98.9(10) no . . . .
C20 C19A C20A C19 1.5(9) no . . . .
C20 C19A C20A C20 0.0(6) no . . . .
C20 C19A C20A C21 53.8(9) no . . . .
C18 C19 C20A C19A 53.8(8) no . . . .
C18 C19 C20A C20 -128.3(11) no . . . .
C18 C19 C20A C21 -81.4(9) no . . . .
C18 C19 C20 C19A 64.8(11) no . . . .
C18 C19 C20 C20A 63.3(16) no . . . .
C18 C19 C20 C21 -7(2) no . . . .
C18 C19 C20 C22A -43.2(15) no . . . .
C18 C19 C23A C18 -0.0(3) no . . . .
C18 C19 C23A C22 86.0(6) no . . . .
C18 C19 C23A C22A 137.7(8) no . . . .
C18 C19 C23A C23 40.7(6) no . . . .
C19A C19 C20A C19A 0.0(7) no . . . .
C19A C19 C20A C20 177.8(13) no . . . .
C19A C19 C20A C21 -135.2(11) no . . . .
C19A C19 C20 C19A -0.0(5) no . . . .
C19A C19 C20 C20A -1.5(10) no . . . .
C19A C19 C20 C21 -71.6(16) no . . . .
C19A C19 C20 C22A -108.1(9) no . . . .
C19A C19 C23A C18 -56.9(9) no . . . .
C19A C19 C23A C22 29.2(10) no . . . .
C19A C19 C23A C22A 80.9(10) no . . . .
C19A C19 C23A C23 -16.2(10) no . . . .
C20A C19 C20 C19A 1.5(10) no . . . .
C20A C19 C20 C20A 0.0(5) no . . . .
C20A C19 C20 C21 -70.0(14) no . . . .
C20A C19 C20 C22A -106.5(11) no . . . .
C20 C19 C20A C19A -177.8(14) no . . . .
C20 C19 C20A C20 0.0(9) no . . . .
C20 C19 C20A C21 47.0(10) no . . . .
C20A C19 C23A C18 -100.4(8) no . . . .
C20A C19 C23A C22 -14.3(7) no . . . .
C20A C19 C23A C22A 37.4(8) no . . . .
C20A C19 C23A C23 -59.7(7) no . . . .
C23A C19 C20A C19A 105.5(8) no . . . .
C23A C19 C20A C20 -76.7(8) no . . . .
C23A C19 C20A C21 -29.7(8) no . . . .
C20 C19 C23A C18 -134.3(11) no . . . .
C20 C19 C23A C22 -48.2(9) no . . . .
C20 C19 C23A C22A 3.5(10) no . . . .
C20 C19 C23A C23 -93.6(9) no . . . .
C23A C19 C20 C19A 105.4(8) no . . . .
C23A C19 C20 C20A 103.9(9) no . . . .
C23A C19 C20 C21 33.8(16) no . . . .
C23A C19 C20 C22A -2.7(7) no . . . .
C19A C20A C20 C19A -0.0(4) no . . . .
C19A C20A C20 C19 1.4(8) no . . . .
C19A C20A C20 C21 125.7(8) no . . . .
C19A C20A C20 C22A 97.2(9) no . . . .
C19A C20A C21 C20 -64.8(8) no . . . .
C19A C20A C21 C22 47.0(9) no . . . .
C19A C20A C21 C22A -16.6(12) no . . . .
C19A C20A C21 C24 176.9(7) no . . . .
C19 C20A C20 C19A -1.4(9) no . . . .
C19 C20A C20 C19 0.0(5) no . . . .
C19 C20A C20 C21 124.3(10) no . . . .
C19 C20A C20 C22A 95.9(10) no . . . .
C19 C20A C21 C20 -35.2(4) no . . . .
C19 C20A C21 C22 76.6(5) no . . . .
C19 C20A C21 C22A 13.0(8) no . . . .
C19 C20A C21 C24 -153.5(5) no . . . .
C20 C20A C21 C20 0.0(7) no . . . .
C20 C20A C21 C22 111.8(8) no . . . .
C20 C20A C21 C22A 48.2(10) no . . . .
C20 C20A C21 C24 -118.3(9) no . . . .
C21 C20A C20 C19A -125.7(7) no . . . .
C21 C20A C20 C19 -124.3(9) no . . . .
C21 C20A C20 C21 0.0(2) no . . . .
C21 C20A C20 C22A -28.5(6) no . . . .
C19A C20 C21 C20A 42.6(6) no . . . .
C19A C20 C21 C22 -39.7(9) no . . . .
C19A C20 C21 C22A -98.7(7) no . . . .
C19A C20 C21 C24 140.9(6) no . . . .
C19A C20 C22A C21 93.5(9) no . . . .
C19A C20 C22A C22 40.2(7) no . . . .
C19A C20 C22A C23A -42.0(7) no . . . .
C19 C20 C21 C20A 87.3(17) no . . . .
C19 C20 C21 C22 5.0(18) no . . . .
C19 C20 C21 C22A -54.0(15) no . . . .
C19 C20 C21 C24 -174.4(11) no . . . .
C19 C20 C22A C21 138.9(13) no . . . .
C19 C20 C22A C22 85.6(9) no . . . .
C19 C20 C22A C23A 3.4(9) no . . . .
C20A C20 C21 C20A 0.0(5) no . . . .
C20A C20 C21 C22 -82.3(8) no . . . .
C20A C20 C21 C22A -141.3(8) no . . . .
C20A C20 C21 C24 98.3(11) no . . . .
C20A C20 C22A C21 36.9(8) no . . . .
C20A C20 C22A C22 -16.4(11) no . . . .
C20A C20 C22A C23A -98.6(11) no . . . .
C21 C20 C22A C21 -0.0(3) no . . . .
C21 C20 C22A C22 -53.2(6) no . . . .
C21 C20 C22A C23A -135.5(9) no . . . .
C22A C20 C21 C20A 141.3(7) no . . . .
C22A C20 C21 C22 59.0(6) no . . . .
C22A C20 C21 C22A -0.0(4) no . . . .
C22A C20 C21 C24 -120.4(9) no . . . .
C20A C21 C22 C22A -123.2(5) no . . . .
C20A C21 C22 C23 -51.1(10) no . . . .
C20A C21 C22 C23A -87.1(6) no . . . .
C20A C21 C22A C20 -35.1(6) no . . . .
C20A C21 C22A C22 82.2(7) no . . . .
C20A C21 C22A C23A 17.1(12) no . . . .
C20 C21 C22 C22A -72.9(9) no . . . .
C20 C21 C22 C23 -0.8(13) no . . . .
C20 C21 C22 C23A -36.9(9) no . . . .
C20 C21 C22A C20 0.0(7) no . . . .
C20 C21 C22A C22 117.3(8) no . . . .
C20 C21 C22A C23A 52.1(10) no . . . .
C22 C21 C22A C20 -117.3(6) no . . . .
C22 C21 C22A C22 -0.0(5) no . . . .
C22 C21 C22A C23A -65.2(8) no . . . .
C22A C21 C22 C22A -0.0(5) no . . . .
C22A C21 C22 C23 72.1(9) no . . . .
C22A C21 C22 C23A 36.0(5) no . . . .
C24 C21 C22 C22A 106.5(5) no . . . .
C24 C21 C22 C23 178.6(7) no . . . .
C24 C21 C22 C23A 142.6(4) no . . . .
C24 C21 C22A C20 131.9(6) no . . . .
C24 C21 C22A C22 -110.8(5) no . . . .
C24 C21 C22A C23A -176.0(6) no . . . .
C21 C22 C22A C20 40.6(4) no . . . .
C21 C22 C22A C21 0.0(2) no . . . .
C21 C22 C22A C23A 125.8(7) no . . . .
C21 C22 C23 C18 -1.7(15) no . . . .
C21 C22 C23 C23A -49.4(10) no . . . .
C21 C22 C23A C18 96.4(6) no . . . .
C21 C22 C23A C19 51.7(6) no . . . .
C21 C22 C23A C22A -40.1(4) no . . . .
C21 C22 C23A C23 139.7(8) no . . . .
C22A C22 C23 C18 47.6(11) no . . . .
C22A C22 C23 C23A -0.2(7) no . . . .
C23 C22 C22A C20 -85.0(7) no . . . .
C23 C22 C22A C21 -125.6(8) no . . . .
C23 C22 C22A C23A 0.2(7) no . . . .
C22A C22 C23A C18 136.5(9) no . . . .
C22A C22 C23A C19 91.7(7) no . . . .
C22A C22 C23A C22A -0.0(5) no . . . .
C22A C22 C23A C23 179.8(9) no . . . .
C23A C22 C22A C20 -85.2(6) no . . . .
C23A C22 C22A C21 -125.8(7) no . . . .
C23A C22 C22A C23A 0.0(4) no . . . .
C23 C22 C23A C18 -43.3(7) no . . . .
C23 C22 C23A C19 -88.1(8) no . . . .
C23 C22 C23A C22A -179.8(10) no . . . .
C23 C22 C23A C23 0.0(6) no . . . .
C23A C22 C23 C18 47.7(7) no . . . .
C23A C22 C23 C23A 0.0(4) no . . . .
C20 C22A C23A C18 33.1(10) no . . . .
C20 C22A C23A C19 -2.7(7) no . . . .
C20 C22A C23A C22 91.1(7) no . . . .
C20 C22A C23A C23 91.0(7) no . . . .
C21 C22A C23A C18 -2.3(14) no . . . .
C21 C22A C23A C19 -38.2(9) no . . . .
C21 C22A C23A C22 55.7(7) no . . . .
C21 C22A C23A C23 55.5(9) no . . . .
C22 C22A C23A C18 -58.0(10) no . . . .
C22 C22A C23A C19 -93.8(6) no . . . .
C22 C22A C23A C22 0.0(4) no . . . .
C22 C22A C23A C23 -0.2(7) no . . . .
C18 C23 C23A C18 0.0(2) no . . . .
C18 C23 C23A C19 -32.0(4) no . . . .
C18 C23 C23A C22 -127.8(7) no . . . .
C18 C23 C23A C22A -127.7(7) no . . . .
C22 C23 C23A C18 127.8(8) no . . . .
C22 C23 C23A C19 95.8(7) no . . . .
C22 C23 C23A C22 0.0(4) no . . . .
C22 C23 C23A C22A 0.2(8) no . . . .
C25 C26 C27 C28 175.4(4) no . . . .
C25 C26 C31 C30 -175.9(4) no . . . .
C27 C26 C31 C30 1.1(7) no . . . .
C31 C26 C27 C28 -1.6(7) no . . . .
C26 C27 C28 C29 0.6(7) no . . . .
C27 C28 C29 C30 0.8(6) no . . . .
C27 C28 C29 C32 -178.3(4) no . . . .
C28 C29 C30 C31 -1.3(7) no . . . .
C28 C29 C32 C33 -22.5(6) no . . . .
C28 C29 C32 C37 157.6(4) no . . . .
C30 C29 C32 C33 158.4(4) no . . . .
C30 C29 C32 C37 -21.5(6) no . . . .
C32 C29 C30 C31 177.8(4) no . . . .
C29 C30 C31 C26 0.4(8) no . . . .
C29 C32 C33 C34 179.0(4) no . . . .
C29 C32 C37 C36 179.2(4) no . . . .
C33 C32 C37 C36 -0.7(6) no . . . .
C37 C32 C33 C34 -1.1(6) no . . . .
C32 C33 C34 N35 2.1(7) no . . . .
C32 C33 C34 C38 -177.0(4) no . . . .
N35 C34 C38 N39 -14.6(6) no . . . .
N35 C34 C38 C43 168.0(4) no . . . .
C33 C34 C38 N39 164.6(4) no . . . .
C33 C34 C38 C43 -12.8(6) no . . . .
N35 C36 C37 C32 1.8(8) no . . . .
N35 C36 C44 N45 10.5(8) no . . . .
N35 C36 C44 C49 -177.2(5) no . . . .
C37 C36 C44 N45 -169.5(5) no . . . .
C37 C36 C44 C49 2.8(8) no . . . .
C44 C36 C37 C32 -178.2(4) no . . . .
N39 C38 C43 C42 1.5(6) no . . . .
C34 C38 C43 C42 178.8(3) no . . . .
N39 C40 C41 C42 -0.1(7) no . . . .
C40 C41 C42 C43 0.4(8) no . . . .
C41 C42 C43 C38 -1.1(7) no . . . .
N45 C44 C49 C48 -8.4(11) no . . . .
C36 C44 C49 C48 179.4(5) no . . . .
N45 C46 C47 C48 -35.6(13) no . . . .
C46 C47 C48 C49 22.4(15) no . . . .
C47 C48 C49 C44 1.1(13) 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 C3 3.512(5) no . .
O1 C4 3.508(6) no . .
O1 C6 2.968(5) no . .
O1 C7 3.020(6) no . .
O1 C8 2.989(6) no . .
O1 C9 2.990(6) no . .
O10 C2 3.001(5) no . .
O10 C4 3.564(6) no . .
O10 C6 3.136(6) no . .
O10 C7 3.431(6) no . .
O10 C12 2.681(7) no . .
O10 C13 3.161(8) no . .
O10 C17 3.579(11) no . .
O11 C4 2.745(7) no . .
N35 N39 2.805(7) no . .
N35 N45 2.776(13) no . .
N35 C32 2.820(6) no . .
N35 C43 3.593(5) no . .
N35 C49 3.586(7) no . .
N39 C42 2.713(7) no . .
N45 C48 2.657(18) no . .
C2 C8 3.559(6) no . .
C2 C9 3.568(7) no . .
C3 C8 3.449(6) no . .
C3 C9 3.409(7) no . .
C4 C6 3.505(6) no . .
C4 C7 3.392(6) no . .
C5 C7 3.516(6) no . .
C6 C10 3.211(6) no . .
C7 C10 3.258(6) no . .
C10 C13 3.148(9) no . .
C10 C17 3.246(10) no . .
C12 C15 2.788(7) no . .
C13 C16 2.634(11) no . .
C14 C17 2.625(16) no . .
C14 C19 3.046(14) no . .
C14 C23 3.527(11) no . .
C14 C23A 3.097(12) no . .
C16 C19A 3.385(17) no . .
C16 C19 3.51(2) no . .
C16 C23 2.979(15) no . .
C16 C23A 3.551(15) no . .
C18 C21 2.820(7) no . .
C19A C22 2.498(15) no . .
C20A C23 2.680(14) no . .
C20A C25 3.568(11) no . .
C20 C23 2.739(16) no . .
C22 C25 3.573(12) no . .
C22A C25 3.400(11) no . .
C24 C27 3.582(7) no . .
C24 C31 3.514(7) no . .
C26 C29 2.817(6) no . .
C27 C30 2.751(7) no . .
C28 C31 2.770(8) no . .
C28 C33 2.992(6) no . .
C30 C37 2.950(7) no . .
C33 C36 2.710(6) no . .
C33 C43 2.831(6) no . .
C34 C37 2.716(7) no . .
C37 C49 2.825(7) no . .
C38 C41 2.730(7) no . .
C40 C43 2.778(7) no . .
C44 C47 2.694(13) no . .
C46 C49 2.781(15) no . .
O1 C8 3.467(6) no . 2_544
O1 C42 3.502(6) no . 5_556
O10 C27 3.250(6) no . 5_556
O10 C28 3.499(6) no . 5_556
N35 C40 3.557(7) no . 1_554
N39 C17 3.423(14) no . 6_556
N39 C32 3.451(7) no . 1_556
N39 C36 3.598(7) no . 1_556
N39 C37 3.428(7) no . 1_556
N45 C22 3.512(19) no . 6_556
N45 C23 3.487(17) no . 6_556
C8 O1 3.467(6) no . 4_555
C16 C22A 3.383(15) no . 1_554
C16 C23A 3.057(15) no . 1_554
C17 N39 3.423(14) no . 8_556
C17 C40 3.506(15) no . 8_556
C19A C19A 3.561(14) no . 5_555
C19A C19 3.470(17) no . 5_555
C19A C22A 3.376(15) no . 1_554
C19 C19A 3.470(17) no . 5_555
C19 C19 3.20(2) no . 5_556
C19 C20 3.151(19) no . 5_556
C20 C19 3.151(19) no . 5_556
C22 N45 3.512(19) no . 8_556
C22A C16 3.383(15) no . 1_556
C22A C19A 3.376(15) no . 1_556
C23 N45 3.487(17) no . 8_556
C23A C16 3.057(15) no . 1_556
C25 C46 3.586(14) no . 8_557
C26 C46 3.540(13) no . 8_557
C27 O10 3.250(6) no . 5_556
C28 O10 3.499(6) no . 5_556
C28 C31 3.539(8) no . 1_556
C30 C33 3.355(7) no . 1_554
C30 C34 3.442(7) no . 1_554
C31 C28 3.539(8) no . 1_554
C31 C33 3.482(7) no . 1_554
C31 C46 3.472(14) no . 8_557
C32 N39 3.451(7) no . 1_554
C33 C30 3.355(7) no . 1_556
C33 C31 3.482(7) no . 1_556
C33 C40 3.365(7) no . 1_554
C33 C41 3.596(7) no . 1_554
C34 C30 3.442(7) no . 1_556
C34 C40 3.298(7) no . 1_554
C36 N39 3.598(7) no . 1_554
C37 N39 3.428(7) no . 1_554
C40 N35 3.557(7) no . 1_556
C40 C17 3.506(15) no . 6_556
C40 C33 3.365(7) no . 1_556
C40 C34 3.298(7) no . 1_556
C41 C33 3.596(7) no . 1_556
C42 O1 3.502(6) no . 5_556
C46 C25 3.586(14) no . 6_557
C46 C26 3.540(13) no . 6_557
C46 C31 3.472(14) no . 6_557
O1 H6A 2.7521 no . .
O1 H6B 3.1568 no . .
O1 H7A 3.2363 no . .
O1 H7B 2.8085 no . .
O1 H8A 2.8273 no . .
O1 H8B 3.1314 no . .
O1 H9A 3.2602 no . .
O1 H9B 2.7317 no . .
O10 H6B 3.4351 no . .
O10 H6C 2.5645 no . .
O10 H7C 2.9269 no . .
O10 H13 3.0615 no . .
O11 H4 2.5031 no . .
O11 H13 2.5872 no . .
O11 H17 2.4171 no . .
N1 H4 3.1954 no . .
N1 H6A 2.6923 no . .
N1 H6B 2.6315 no . .
N1 H6C 3.3133 no . .
N1 H7A 2.6363 no . .
N1 H7B 2.6964 no . .
N1 H7C 3.3168 no . .
N1 H8A 2.7339 no . .
N1 H8B 2.6022 no . .
N1 H8C 3.3057 no . .
N1 H9A 2.6585 no . .
N1 H9B 2.6422 no . .
N1 H9C 3.3006 no . .
N35 H33 3.2530 no . .
N35 H37 3.2463 no . .
N39 H41 3.2610 no . .
N39 H43 3.2576 no . .
N45 H47 3.2064 no . .
N45 H49 3.1727 no . .
C2 H4 3.2735 no . .
C2 H8B 3.4214 no . .
C2 H9A 3.4780 no . .
C3 H6A 3.3864 no . .
C3 H6B 2.7329 no . .
C3 H6C 2.8156 no . .
C3 H7A 2.6639 no . .
C3 H7B 3.3543 no . .
C3 H7C 2.7756 no . .
C3 H8B 3.3916 no . .
C3 H9A 3.2918 no . .
C4 H6B 3.4506 no . .
C4 H7A 3.2595 no . .
C4 H8A 3.3542 no . .
C4 H8B 2.7288 no . .
C4 H8C 2.7308 no . .
C4 H9A 2.6349 no . .
C4 H9B 3.3348 no . .
C4 H9C 2.7928 no . .
C5 H6B 3.5162 no . .
C5 H7A 3.3692 no . .
C6 H7A 3.3623 no . .
C6 H7B 2.6948 no . .
C6 H7C 2.7328 no . .
C7 H6A 2.6931 no . .
C7 H6B 3.3631 no . .
C7 H6C 2.7320 no . .
C7 H8B 3.5487 no . .
C8 H4 2.9017 no . .
C8 H7A 3.5645 no . .
C8 H9A 3.3598 no . .
C8 H9B 2.7309 no . .
C8 H9C 2.6862 no . .
C9 H4 2.9021 no . .
C9 H8A 2.6557 no . .
C9 H8B 3.3561 no . .
C9 H8C 2.7658 no . .
C10 H4 2.7270 no . .
C10 H6B 3.3982 no . .
C10 H6C 2.9866 no . .
C10 H7A 3.4692 no . .
C10 H7C 3.0394 no . .
C10 H13 3.1150 no . .
C10 H17 3.3359 no . .
C12 H14 3.1794 no . .
C12 H16 3.1805 no . .
C13 H16 3.5814 no . .
C13 H17 3.0841 no . .
C14 H16 3.1084 no . .
C14 H17 3.5675 no . .
C14 H19 2.8816 no . .
C14 H23A 2.8902 no . .
C15 H13 3.2214 no . .
C15 H17 3.2532 no . .
C15 H19 2.5453 no . .
C15 H19A 2.8636 no . .
C15 H23 2.6255 no . .
C15 H23A 2.6453 no . .
C16 H13 3.5825 no . .
C16 H14 3.1017 no . .
C16 H19A 3.3684 no . .
C16 H23 2.7600 no . .
C17 H13 3.0809 no . .
C17 H14 3.5678 no . .
C18 H14 2.6211 no . .
C18 H16 2.6368 no . .
C18 H20 3.1318 no . .
C18 H20A 3.4053 no . .
C18 H22 3.2557 no . .
C18 H22A 3.3159 no . .
C19A H16 3.2436 no . .
C19A H22 3.3788 no . .
C19A H23 2.9870 no . .
C19A H23A 3.2656 no . .
C19 H14 2.8885 no . .
C19 H22A 3.1857 no . .
C19 H23 3.2043 no . .
C20A H22 2.9584 no . .
C20A H22A 3.2372 no . .
C20A H23 3.5591 no . .
C20 H22 3.2220 no . .
C20 H23A 3.0527 no . .
C21 H19 3.2629 no . .
C21 H19A 3.2208 no . .
C21 H23 3.3900 no . .
C21 H23A 3.1716 no . .
C22 H19A 3.3667 no . .
C22 H20 3.2391 no . .
C22 H20A 2.9983 no . .
C22A H19 3.1553 no . .
C22A H20A 3.2323 no . .
C22A H23 2.9456 no . .
C23 H16 2.8245 no . .
C23 H19 3.2201 no . .
C23 H19A 2.9459 no . .
C23 H20A 3.5639 no . .
C23 H22A 2.8987 no . .
C23A H14 2.9080 no . .
C23A H19A 3.2560 no . .
C23A H20 3.0478 no . .
C24 H27 3.5715 no . .
C24 H31 3.4620 no . .
C24 H20 2.6866 no . .
C24 H20A 2.6283 no . .
C24 H22 2.7081 no . .
C24 H22A 2.5025 no . .
C25 H27 2.6498 no . .
C25 H31 2.6118 no . .
C25 H20A 3.5748 no . .
C25 H22 3.4931 no . .
C25 H22A 3.3049 no . .
C26 H28 3.2710 no . .
C26 H30 3.2589 no . .
C27 H31 3.2570 no . .
C28 H30 3.2400 no . .
C28 H33 2.7178 no . .
C29 H27 3.2775 no . .
C29 H31 3.2685 no . .
C29 H33 2.7028 no . .
C29 H37 2.6690 no . .
C30 H28 3.2405 no . .
C30 H37 2.6617 no . .
C31 H27 3.2543 no . .
C32 H28 2.6782 no . .
C32 H30 2.6480 no . .
C33 H28 2.6967 no . .
C33 H37 3.2412 no . .
C33 H43 2.4765 no . .
C34 H43 2.5574 no . .
C36 H49 2.5458 no . .
C37 H30 2.6433 no . .
C37 H33 3.2411 no . .
C37 H49 2.4515 no . .
C38 H33 2.6826 no . .
C38 H40 3.2615 no . .
C38 H42 3.1449 no . .
C40 H42 3.2223 no . .
C41 H43 3.2456 no . .
C42 H40 3.2351 no . .
C43 H33 2.5256 no . .
C43 H41 3.2392 no . .
C44 H37 2.6785 no . .
C44 H46 3.2624 no . .
C44 H48 3.1207 no . .
C46 H48 3.2435 no . .
C47 H49 3.1917 no . .
C48 H46 3.2343 no . .
C49 H37 2.5165 no . .
C49 H47 3.1797 no . .
H4 H8B 3.1525 no . .
H4 H8C 2.7778 no . .
H4 H9A 3.0426 no . .
H4 H9C 2.8699 no . .
H6A H7A 3.5780 no . .
H6A H7B 2.4973 no . .
H6A H7C 3.0002 no . .
H6B H7B 3.5799 no . .
H6B H9A 3.1722 no . .
H6C H7B 3.0013 no . .
H6C H7C 2.5801 no . .
H7A H8B 2.8863 no . .
H8A H9A 3.5698 no . .
H8A H9B 2.5048 no . .
H8A H9C 2.8788 no . .
H8B H9B 3.5831 no . .
H8C H9B 3.1104 no . .
H8C H9C 2.5749 no . .
H13 H14 2.2911 no . .
H14 H19 2.6283 no . .
H14 H23A 2.6113 no . .
H16 H17 2.3591 no . .
H16 H19A 3.1737 no . .
H16 H23 2.5282 no . .
H27 H28 2.3250 no . .
H28 H33 2.1950 no . .
H30 H31 2.3206 no . .
H30 H37 2.1359 no . .
H30 H49 3.5219 no . .
H33 H43 1.9072 no . .
H37 H49 1.8672 no . .
H40 H41 2.3566 no . .
H41 H42 2.3083 no . .
H42 H43 2.2711 no . .
H46 H47 2.6055 no . .
H47 H48 2.2878 no . .
H48 H49 2.2714 no . .
H19 H19A 2.1516 no . .
H19 H20 2.3135 no . .
H19 H20A 3.2755 no . .
H19 H23A 3.0582 no . .
H19A H20 2.8676 no . .
H19A H20A 2.3365 no . .
H19A H23 3.5961 no . .
H20 H20A 1.8962 no . .
H20 H22A 3.1672 no . .
H22 H22A 2.5115 no . .
H22 H23 2.3211 no . .
H22 H23A 3.2404 no . .
H22A H23 3.5582 no . .
H22A H23A 2.3161 no . .
H23 H23A 2.4719 no . .
Cl1 H30 3.0623 no . .
Cl1 H31 3.4187 no . .
Cl1 H48 3.1551 no . 8_556
Cl2 H49 3.5200 no . .
Cl2 H51B 3.5146 no . 1_556
Cl2 H51B 3.2918 no . 8_556
O1 H4 3.3858 no . 2_544
O1 H7A 2.8727 no . 1_554
O1 H8C 2.5062 no . 2_544
O1 H9B 3.5923 no . 2_545
O1 H9C 3.4989 no . 2_544
O1 H9C 3.3579 no . 2_545
O1 H42 2.5968 no . 5_556
O10 H6B 3.0750 no . 1_556
O10 H13 3.0494 no . 1_554
O10 H14 3.4620 no . 1_554
O10 H27 2.5218 no . 5_556
O10 H28 3.0340 no . 5_556
O10 H20A 3.2536 no . 5_555
O11 H6B 3.0815 no . 1_556
O11 H9A 2.9760 no . 1_556
N1 H7A 3.5880 no . 1_554
N1 H8C 3.4929 no . 2_544
N1 H9C 3.5813 no . 2_545
N1 H42 3.5326 no . 5_556
N35 H30 3.2884 no . 1_556
N35 H40 3.1470 no . 1_554
N35 H23 3.0663 no . 6_556
N39 H16 3.3187 no . 6_556
N39 H17 2.6696 no . 6_556
N39 H23 3.2774 no . 6_557
N39 H23A 3.2610 no . 6_557
N45 H51A 3.3596 no . 1_556
N45 H22 3.0608 no . 6_556
N45 H22 3.5742 no . 6_557
N45 H22A 3.4930 no . 6_557
N45 H23 3.0230 no . 6_556
C2 H43 3.3695 no . 5_556
C3 H6B 3.5586 no . 1_556
C3 H9A 3.4871 no . 1_556
C3 H13 3.4362 no . 1_554
C4 H9A 3.1564 no . 1_556
C4 H9B 3.4919 no . 1_556
C4 H41 3.5049 no . 8_556
C4 H42 3.4557 no . 8_556
C6 H7A 3.5306 no . 1_554
C6 H7C 3.2660 no . 1_554
C6 H13 3.0765 no . 1_554
C6 H27 3.5953 no . 5_555
C6 H42 3.4571 no . 5_556
C6 H43 3.0462 no . 5_556
C7 H6A 3.2921 no . 1_556
C7 H6B 3.4948 no . 1_556
C7 H9C 3.3043 no . 2_545
C7 H28 3.5329 no . 5_556
C7 H33 3.1455 no . 5_556
C7 H41 3.5890 no . 5_557
C7 H42 3.1724 no . 5_557
C7 H43 2.7355 no . 5_556
C8 H8A 3.3661 no . 4_555
C8 H8B 3.5151 no . 4_554
C8 H8C 3.5425 no . 2_544
C8 H9B 3.1350 no . 1_556
C8 H9B 3.4516 no . 2_545
C8 H9C 3.4435 no . 2_545
C9 H4 3.4398 no . 1_554
C9 H8B 3.4335 no . 1_554
C9 H8B 3.2855 no . 4_554
C9 H41 3.5699 no . 8_556
C10 H6B 2.9469 no . 1_556
C10 H13 3.1856 no . 1_554
C10 H27 3.5263 no . 5_556
C12 H6B 3.5828 no . 1_556
C12 H40 3.5659 no . 8_557
C12 H41 3.5941 no . 8_557
C12 H20A 3.5007 no . 5_555
C13 H6B 3.2701 no . 1_556
C13 H27 3.4713 no . 5_556
C13 H40 3.5960 no . 8_557
C13 H20A 3.1651 no . 5_555
C14 H17 3.4672 no . 1_556
C14 H40 3.2600 no . 8_557
C14 H19A 3.2005 no . 5_555
C14 H20 2.9791 no . 5_556
C14 H20A 3.2697 no . 5_555
C15 H40 2.9919 no . 8_557
C15 H19 3.5509 no . 5_555
C15 H19A 3.0618 no . 5_555
C15 H20 3.5505 no . 5_556
C15 H20A 3.5963 no . 5_555
C15 H22A 3.4175 no . 1_554
C15 H23A 3.3866 no . 1_554
C16 H40 2.8634 no . 8_557
C16 H20 3.4825 no . 5_555
C16 H22A 2.9931 no . 1_554
C16 H23A 2.2907 no . 1_554
C17 H14 3.2334 no . 1_554
C17 H40 3.1158 no . 8_557
C17 H23A 2.6871 no . 1_554
C18 H40 3.5277 no . 8_557
C18 H19 3.5380 no . 5_555
C18 H19A 3.1692 no . 5_555
C18 H20 3.3621 no . 5_556
C18 H22A 3.1461 no . 1_554
C19A H19 2.7497 no . 5_555
C19A H19A 2.9468 no . 5_555
C19A H22A 2.6821 no . 1_554
C19 H19 3.3326 no . 5_555
C19 H19 2.8352 no . 5_556
C19 H19A 2.6245 no . 5_555
C19 H20 2.7994 no . 5_556
C20A H14 3.5719 no . 5_556
C20A H27 3.1619 no . 1_554
C20A H22A 3.4797 no . 1_554
C20 H14 2.9860 no . 5_556
C20 H19 2.5333 no . 5_556
C20 H19A 3.3334 no . 1_556
C20 H20 3.5665 no . 5_556
C21 H14 3.5573 no . 5_556
C21 H19 3.3310 no . 5_556
C21 H19A 3.4266 no . 1_556
C22 H16 3.5889 no . 1_556
C22A H16 2.5886 no . 1_556
C22A H19 2.9415 no . 5_556
C22A H19A 2.8531 no . 1_556
C23 H16 3.5120 no . 1_556
C23 H40 3.1668 no . 8_557
C23 H22A 3.0833 no . 1_554
C23A H16 2.3950 no . 1_556
C23A H17 3.5141 no . 1_556
C23A H40 3.5253 no . 8_557
C23A H19 3.2034 no . 5_556
C23A H20 3.2042 no . 5_556
C24 H14 3.4815 no . 5_556
C24 H27 3.3781 no . 1_554
C24 H46 3.4624 no . 8_557
C24 H19A 3.5398 no . 1_556
C25 H6C 3.5071 no . 5_555
C25 H28 3.2868 no . 1_554
C25 H46 3.0844 no . 8_557
C25 H20A 3.4873 no . 1_556
C26 H6C 3.1326 no . 5_555
C26 H28 3.2509 no . 1_554
C26 H46 3.0961 no . 8_557
C26 H47 3.2971 no . 8_557
C27 H6B 3.5416 no . 5_555
C27 H6C 3.0872 no . 5_555
C27 H47 3.3440 no . 8_557
C27 H20A 3.1830 no . 1_556
C28 H7C 3.1913 no . 5_556
C28 H31 3.0397 no . 1_556
C28 H47 3.3176 no . 8_557
C29 H31 3.2314 no . 1_556
C29 H47 3.2538 no . 8_557
C30 H33 3.4748 no . 1_554
C30 H47 3.2068 no . 8_557
C31 H28 3.0442 no . 1_554
C31 H33 3.4332 no . 1_554
C31 H46 2.8604 no . 8_557
C31 H47 3.2321 no . 8_557
C32 H30 3.4941 no . 1_556
C32 H31 3.1870 no . 1_556
C33 H7B 3.5987 no . 5_556
C33 H7C 3.5268 no . 5_556
C33 H30 3.1404 no . 1_556
C33 H31 3.3753 no . 1_556
C33 H40 3.5259 no . 1_554
C34 H30 3.0092 no . 1_556
C34 H40 3.0664 no . 1_554
C36 H30 3.5900 no . 1_556
C36 H23 3.2087 no . 6_556
C38 H17 3.0609 no . 6_556
C38 H30 3.5383 no . 1_556
C38 H40 3.4623 no . 1_554
C40 H17 2.5821 no . 6_556
C40 H23 3.1755 no . 6_557
C40 H23A 3.3432 no . 6_557
C41 H4 3.2440 no . 6_556
C41 H7B 3.2853 no . 5_557
C41 H17 2.9173 no . 6_556
C41 H33 3.5293 no . 1_556
C41 H43 3.4852 no . 1_556
C42 H4 3.0249 no . 6_556
C42 H6A 2.9275 no . 5_556
C42 H7A 3.3890 no . 5_557
C42 H7B 3.2873 no . 5_556
C42 H7B 3.4227 no . 5_557
C42 H7C 3.4234 no . 5_557
C42 H17 3.2629 no . 6_556
C43 H6A 2.8011 no . 5_556
C43 H7B 2.7579 no . 5_556
C43 H17 3.3678 no . 6_556
C43 H41 3.4635 no . 1_554
C44 H51A 3.3252 no . 1_556
C44 H22 3.0288 no . 6_556
C44 H23 3.0594 no . 6_556
C46 H31 3.4494 no . 6_557
C46 H48 3.2102 no . 1_556
C46 H51A 3.5931 no . 1_556
C46 H22 3.3683 no . 6_556
C47 H46 3.5442 no . 1_554
C47 H22 2.9189 no . 6_556
C48 H46 3.0476 no . 1_554
C48 H51A 3.3446 no . .
C48 H22 2.9993 no . 6_556
C49 H51A 3.0441 no . .
C49 H51B 3.5444 no . 1_556
C49 H22 3.0883 no . 6_556
C51 H48 3.5394 no . .
C51 H49 3.0830 no . .
H4 O1 3.3858 no . 4_555
H4 C9 3.4398 no . 1_556
H4 C41 3.2440 no . 8_556
H4 C42 3.0249 no . 8_556
H4 H9A 2.7878 no . 1_556
H4 H9B 3.3333 no . 1_556
H4 H41 3.0490 no . 8_556
H4 H42 2.6107 no . 8_556
H6A C7 3.2921 no . 1_554
H6A C42 2.9275 no . 5_556
H6A C43 2.8011 no . 5_556
H6A H7A 3.0036 no . 1_554
H6A H7C 2.6943 no . 1_554
H6A H33 3.2938 no . 5_556
H6A H42 2.5695 no . 5_556
H6A H43 2.3422 no . 5_556
H6B O10 3.0750 no . 1_554
H6B O11 3.0815 no . 1_554
H6B C3 3.5586 no . 1_554
H6B C7 3.4948 no . 1_554
H6B C10 2.9469 no . 1_554
H6B C12 3.5828 no . 1_554
H6B C13 3.2701 no . 1_554
H6B C27 3.5416 no . 5_555
H6B H7A 3.2214 no . 1_554
H6B H7C 2.9548 no . 1_554
H6B H13 2.4622 no . 1_554
H6B H27 3.2945 no . 5_555
H6C C25 3.5071 no . 5_555
H6C C26 3.1326 no . 5_555
H6C C27 3.0872 no . 5_555
H6C H13 2.8928 no . 1_554
H6C H27 3.1720 no . 5_555
H6C H28 2.8302 no . 5_556
H6C H33 3.2037 no . 5_556
H6C H43 3.1879 no . 5_556
H7A O1 2.8727 no . 1_556
H7A N1 3.5880 no . 1_556
H7A C6 3.5306 no . 1_556
H7A C42 3.3890 no . 5_557
H7A H6A 3.0036 no . 1_556
H7A H6B 3.2214 no . 1_556
H7A H9C 2.7044 no . 2_545
H7A H41 3.5625 no . 5_557
H7A H42 2.7295 no . 5_557
H7A H43 3.5091 no . 5_556
H7B C33 3.5987 no . 5_556
H7B C41 3.2853 no . 5_557
H7B C42 3.2873 no . 5_556
H7B C42 3.4227 no . 5_557
H7B C43 2.7579 no . 5_556
H7B H9C 3.0612 no . 2_545
H7B H33 2.7820 no . 5_556
H7B H41 2.9068 no . 5_557
H7B H42 2.9920 no . 5_556
H7B H42 3.1412 no . 5_557
H7B H43 1.9269 no . 5_556
H7C C6 3.2660 no . 1_556
H7C C28 3.1913 no . 5_556
H7C C33 3.5268 no . 5_556
H7C C42 3.4234 no . 5_557
H7C H6A 2.6943 no . 1_556
H7C H6B 2.9548 no . 1_556
H7C H28 2.6551 no . 5_556
H7C H33 2.6540 no . 5_556
H7C H42 3.1253 no . 5_557
H7C H43 2.8854 no . 5_556
H8A C8 3.3661 no . 2_544
H8A H8A 3.1482 no . 3_545
H8A H8B 3.3060 no . 2_544
H8A H8B 3.1171 no . 4_554
H8A H8C 2.7067 no . 2_544
H8A H9B 2.9654 no . 2_545
H8A H9C 3.3778 no . 2_545
H8B C8 3.5151 no . 2_545
H8B C9 3.4335 no . 1_556
H8B C9 3.2855 no . 2_545
H8B H8A 3.1171 no . 2_545
H8B H8A 3.3060 no . 4_555
H8B H8C 3.1413 no . 2_545
H8B H9A 3.5279 no . 1_556
H8B H9B 2.5533 no . 1_556
H8B H9B 3.0298 no . 2_545
H8B H9C 2.7100 no . 2_545
H8C O1 2.5062 no . 4_555
H8C N1 3.4929 no . 4_555
H8C C8 3.5425 no . 4_555
H8C H8A 2.7067 no . 4_555
H8C H8B 3.1413 no . 4_554
H8C H9B 2.8991 no . 1_556
H8C H9B 3.1336 no . 4_555
H9A O11 2.9760 no . 1_554
H9A C3 3.4871 no . 1_554
H9A C4 3.1564 no . 1_554
H9A H4 2.7878 no . 1_554
H9A H8B 3.5279 no . 1_554
H9A H41 3.1224 no . 8_556
H9B O1 3.5923 no . 4_554
H9B C4 3.4919 no . 1_554
H9B C8 3.1350 no . 1_554
H9B C8 3.4516 no . 4_554
H9B H4 3.3333 no . 1_554
H9B H8A 2.9654 no . 4_554
H9B H8B 2.5533 no . 1_554
H9B H8B 3.0298 no . 4_554
H9B H8C 2.8991 no . 1_554
H9B H8C 3.1336 no . 2_544
H9C O1 3.3579 no . 4_554
H9C O1 3.4989 no . 4_555
H9C N1 3.5813 no . 4_554
H9C C7 3.3043 no . 4_554
H9C C8 3.4435 no . 4_554
H9C H7A 2.7044 no . 4_554
H9C H7B 3.0612 no . 4_554
H9C H8A 3.3778 no . 4_554
H9C H8B 2.7100 no . 4_554
H9C H41 3.2107 no . 8_556
H9C H42 3.2937 no . 8_556
H13 O10 3.0494 no . 1_556
H13 C3 3.4362 no . 1_556
H13 C6 3.0765 no . 1_556
H13 C10 3.1856 no . 1_556
H13 H6B 2.4622 no . 1_556
H13 H6C 2.8928 no . 1_556
H13 H27 3.0291 no . 5_556
H13 H20A 3.3775 no . 5_555
H14 O10 3.4620 no . 1_556
H14 C17 3.2334 no . 1_556
H14 C20A 3.5719 no . 5_556
H14 C20 2.9860 no . 5_556
H14 C21 3.5573 no . 5_556
H14 C24 3.4815 no . 5_556
H14 H17 3.1472 no . 1_556
H14 H19A 3.2174 no . 5_555
H14 H20 2.1094 no . 5_556
H14 H20A 3.4390 no . 5_556
H16 N39 3.3187 no . 8_556
H16 C22 3.5889 no . 1_554
H16 C22A 2.5886 no . 1_554
H16 C23 3.5120 no . 1_554
H16 C23A 2.3950 no . 1_554
H16 H40 3.1962 no . 8_557
H16 H22A 2.1870 no . 1_554
H16 H23A 1.7186 no . 1_554
H17 N39 2.6696 no . 8_556
H17 C14 3.4672 no . 1_554
H17 C23A 3.5141 no . 1_554
H17 C38 3.0609 no . 8_556
H17 C40 2.5821 no . 8_556
H17 C41 2.9173 no . 8_556
H17 C42 3.2629 no . 8_556
H17 C43 3.3678 no . 8_556
H17 H14 3.1472 no . 1_554
H17 H40 2.9361 no . 8_556
H17 H40 3.4570 no . 8_557
H17 H41 3.4291 no . 8_556
H17 H23A 2.5714 no . 1_554
H27 O10 2.5218 no . 5_556
H27 C6 3.5953 no . 5_555
H27 C10 3.5263 no . 5_556
H27 C13 3.4713 no . 5_556
H27 C20A 3.1619 no . 1_556
H27 C24 3.3781 no . 1_556
H27 H6B 3.2945 no . 5_555
H27 H6C 3.1720 no . 5_555
H27 H13 3.0291 no . 5_556
H27 H20A 2.4010 no . 1_556
H28 O10 3.0340 no . 5_556
H28 C7 3.5329 no . 5_556
H28 C25 3.2868 no . 1_556
H28 C26 3.2509 no . 1_556
H28 C31 3.0442 no . 1_556
H28 H6C 2.8302 no . 5_556
H28 H7C 2.6551 no . 5_556
H28 H31 2.7909 no . 1_556
H30 Cl1 3.0623 no . .
H30 N35 3.2884 no . 1_554
H30 C32 3.4941 no . 1_554
H30 C33 3.1404 no . 1_554
H30 C34 3.0092 no . 1_554
H30 C36 3.5900 no . 1_554
H30 C38 3.5383 no . 1_554
H30 H33 3.5151 no . 1_554
H30 H51A 3.5003 no . .
H31 Cl1 3.4187 no . .
H31 C28 3.0397 no . 1_554
H31 C29 3.2314 no . 1_554
H31 C32 3.1870 no . 1_554
H31 C33 3.3753 no . 1_554
H31 C46 3.4494 no . 8_557
H31 H28 2.7909 no . 1_554
H31 H33 3.4563 no . 1_554
H31 H46 2.6515 no . 8_557
H31 H47 2.9002 no . 8_556
H33 C7 3.1455 no . 5_556
H33 C30 3.4748 no . 1_556
H33 C31 3.4332 no . 1_556
H33 C41 3.5293 no . 1_554
H33 H6A 3.2938 no . 5_556
H33 H6C 3.2037 no . 5_556
H33 H7B 2.7820 no . 5_556
H33 H7C 2.6540 no . 5_556
H33 H30 3.5151 no . 1_556
H33 H31 3.4563 no . 1_556
H37 H51A 3.1554 no . .
H40 N35 3.1470 no . 1_556
H40 C12 3.5659 no . 6_557
H40 C13 3.5961 no . 6_557
H40 C14 3.2600 no . 6_557
H40 C15 2.9919 no . 6_557
H40 C16 2.8634 no . 6_557
H40 C17 3.1158 no . 6_557
H40 C18 3.5277 no . 6_557
H40 C23 3.1668 no . 6_557
H40 C23A 3.5253 no . 6_557
H40 C33 3.5259 no . 1_556
H40 C34 3.0664 no . 1_556
H40 C38 3.4623 no . 1_556
H40 H16 3.1962 no . 6_557
H40 H17 2.9361 no . 6_556
H40 H17 3.4570 no . 6_557
H40 H23 2.5077 no . 6_557
H40 H23A 3.0525 no . 6_557
H41 C4 3.5049 no . 6_556
H41 C7 3.5890 no . 5_557
H41 C9 3.5699 no . 6_556
H41 C12 3.5941 no . 6_557
H41 C43 3.4635 no . 1_556
H41 H4 3.0490 no . 6_556
H41 H7A 3.5625 no . 5_557
H41 H7B 2.9068 no . 5_557
H41 H9A 3.1224 no . 6_556
H41 H9C 3.2107 no . 6_556
H41 H17 3.4291 no . 6_556
H41 H43 3.1465 no . 1_556
H42 O1 2.5968 no . 5_556
H42 N1 3.5326 no . 5_556
H42 C4 3.4557 no . 6_556
H42 C6 3.4571 no . 5_556
H42 C7 3.1724 no . 5_557
H42 H4 2.6107 no . 6_556
H42 H6A 2.5695 no . 5_556
H42 H7A 2.7295 no . 5_557
H42 H7B 2.9920 no . 5_556
H42 H7B 3.1412 no . 5_557
H42 H7C 3.1253 no . 5_557
H42 H9C 3.2937 no . 6_556
H43 C2 3.3695 no . 5_556
H43 C6 3.0462 no . 5_556
H43 C7 2.7355 no . 5_556
H43 C41 3.4852 no . 1_554
H43 H6A 2.3422 no . 5_556
H43 H6C 3.1879 no . 5_556
H43 H7A 3.5091 no . 5_556
H43 H7B 1.9269 no . 5_556
H43 H7C 2.8854 no . 5_556
H43 H41 3.1465 no . 1_554
H46 C24 3.4624 no . 6_557
H46 C25 3.0844 no . 6_557
H46 C26 3.0961 no . 6_557
H46 C31 2.8604 no . 6_557
H46 C47 3.5442 no . 1_556
H46 C48 3.0476 no . 1_556
H46 H31 2.6515 no . 6_557
H46 H47 3.3532 no . 1_556
H46 H48 2.5909 no . 1_556
H46 H22 3.2271 no . 6_557
H47 C26 3.2971 no . 6_557
H47 C27 3.3440 no . 6_557
H47 C28 3.3176 no . 6_557
H47 C29 3.2538 no . 6_557
H47 C30 3.2068 no . 6_557
H47 C31 3.2321 no . 6_557
H47 H31 2.9002 no . 6_556
H47 H46 3.3532 no . 1_554
H47 H22 3.1533 no . 6_556
H48 Cl1 3.1551 no . 6_556
H48 C46 3.2102 no . 1_554
H48 C51 3.5394 no . .
H48 H46 2.5909 no . 1_554
H48 H51A 2.8692 no . .
H48 H22 3.5401 no . 6_556
H49 Cl2 3.5200 no . .
H49 C51 3.0830 no . .
H49 H51A 2.2724 no . .
H51A N45 3.3596 no . 1_554
H51A C44 3.3252 no . 1_554
H51A C46 3.5931 no . 1_554
H51A C48 3.3446 no . .
H51A C49 3.0441 no . .
H51A H30 3.5003 no . .
H51A H37 3.1554 no . .
H51A H48 2.8692 no . .
H51A H49 2.2724 no . .
H51B Cl2 3.5146 no . 1_554
H51B Cl2 3.2918 no . 6_556
H51B C49 3.5444 no . 1_554
H19 C15 3.5509 no . 5_555
H19 C18 3.5380 no . 5_555
H19 C19A 2.7497 no . 5_555
H19 C19 3.3326 no . 5_555
H19 C19 2.8352 no . 5_556
H19 C20 2.5333 no . 5_556
H19 C21 3.3310 no . 5_556
H19 C22A 2.9415 no . 5_556
H19 C23A 3.2034 no . 5_556
H19 H19 3.0852 no . 5_555
H19 H19 2.7669 no . 5_556
H19 H19A 1.8373 no . 5_555
H19 H20 2.3021 no . 5_556
H19 H22A 3.0509 no . 5_556
H19 H23A 3.4773 no . 5_556
H19A C14 3.2005 no . 5_555
H19A C15 3.0618 no . 5_555
H19A C18 3.1692 no . 5_555
H19A C19A 2.9468 no . 5_555
H19A C19 2.6245 no . 5_555
H19A C20 3.3334 no . 1_554
H19A C21 3.4266 no . 1_554
H19A C22A 2.8531 no . 1_554
H19A C24 3.5398 no . 1_554
H19A H14 3.2174 no . 5_555
H19A H19 1.8373 no . 5_555
H19A H19A 2.5479 no . 5_555
H19A H20 3.2680 no . 1_554
H19A H22A 2.3871 no . 1_554
H20 C14 2.9791 no . 5_556
H20 C15 3.5505 no . 5_556
H20 C16 3.4825 no . 5_555
H20 C18 3.3621 no . 5_556
H20 C19 2.7994 no . 5_556
H20 C20 3.5665 no . 5_556
H20 C23A 3.2042 no . 5_556
H20 H14 2.1094 no . 5_556
H20 H19 2.3021 no . 5_556
H20 H19A 3.2680 no . 1_556
H20 H23A 3.1136 no . 5_556
H20A O10 3.2536 no . 5_555
H20A C12 3.5007 no . 5_555
H20A C13 3.1651 no . 5_555
H20A C14 3.2697 no . 5_555
H20A C15 3.5963 no . 5_555
H20A C25 3.4873 no . 1_554
H20A C27 3.1830 no . 1_554
H20A H13 3.3775 no . 5_555
H20A H14 3.4390 no . 5_556
H20A H27 2.4010 no . 1_554
H22 N45 3.0608 no . 8_556
H22 N45 3.5742 no . 8_557
H22 C44 3.0288 no . 8_556
H22 C46 3.3683 no . 8_556
H22 C47 2.9189 no . 8_556
H22 C48 2.9993 no . 8_556
H22 C49 3.0883 no . 8_556
H22 H46 3.2271 no . 8_557
H22 H47 3.1533 no . 8_556
H22 H48 3.5401 no . 8_556
H22A N45 3.4930 no . 8_557
H22A C15 3.4175 no . 1_556
H22A C16 2.9931 no . 1_556
H22A C18 3.1461 no . 1_556
H22A C19A 2.6821 no . 1_556
H22A C20A 3.4797 no . 1_556
H22A C23 3.0833 no . 1_556
H22A H16 2.1870 no . 1_556
H22A H19 3.0509 no . 5_556
H22A H19A 2.3871 no . 1_556
H22A H23 3.1365 no . 1_556
H23 N35 3.0663 no . 8_556
H23 N39 3.2774 no . 8_557
H23 N45 3.0230 no . 8_556
H23 C36 3.2087 no . 8_556
H23 C40 3.1755 no . 8_557
H23 C44 3.0594 no . 8_556
H23 H40 2.5077 no . 8_557
H23 H22A 3.1365 no . 1_554
H23A N39 3.2610 no . 8_557
H23A C15 3.3866 no . 1_556
H23A C16 2.2907 no . 1_556
H23A C17 2.6871 no . 1_556
H23A C40 3.3432 no . 8_557
H23A H16 1.7186 no . 1_556
H23A H17 2.5714 no . 1_556
H23A H40 3.0525 no . 8_557
H23A H19 3.4773 no . 5_556
H23A H20 3.1136 no . 5_556

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

#==============================================================================
# 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: Chloroform/hexane'
